#------------------------------------------------------------------------------
#$Date: 2023-05-19 02:06:49 +0300 (Fri, 19 May 2023) $
#$Revision: 283879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713088.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_7713088
loop_
_publ_author_name
'Kaniewska-Laskowska, Kinga'
'Czapla, Marcin'
'Chojnacki, Jarosław'
'Grubba, Rafał'
_publ_section_title
;
 Application of nonmetallic frustrated cations in the activation of small
 molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01433A
_journal_year                    2023
_chemical_formula_moiety         'C16 Al F36 O4 -, C18 H38 B N3 P +'
_chemical_formula_sum            'C34 H38 Al B F36 N3 O4 P'
_chemical_formula_weight         1305.43
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.9820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6108(4)
_cell_length_b                   14.3902(4)
_cell_length_c                   20.5231(4)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.44
_cell_volume                     5021.9(2)
_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 2014/5 (Sheldrick, 2014)'
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49002
_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         25.992
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0979
_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)+(0.1381P)²+18.8270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8240
_reflns_number_total             9860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01433a2.cif
_cod_data_source_block           5
_cod_database_code               7713088
_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   0.914
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-F28 \\sim C32-F29 \\sim C32-F30
 with sigma of 0.02
 C30-F25 \\sim C30-F26 \\sim C30-F27
 with sigma of 0.02
 C31A-F31A \\sim C31A-F32A \\sim C31A-F33A \\sim C33-F31 \\sim C33-F32 \\sim
C33-F33
 with sigma of 0.02
 C34-F34 \\sim C34-F35 \\sim C34-F36 \\sim C32A-F34A \\sim C32A-F35A \\sim
C32A-F36A
 with sigma of 0.02
 C21A-C22A \\sim C21A-C23A \\sim C21A-C24A \\sim C23-C24 \\sim C23-C25 \\sim
C23-C26
 with sigma of 0.02
 C31-C32 \\sim C31-C33 \\sim C31-C34 \\sim C29A-C30A \\sim C29A-C31A \\sim
C29A-C32A
 with sigma of 0.02
 C27-C28 \\sim C27-C29 \\sim C27-C30 \\sim C25A-C26A \\sim C25A-C27A \\sim
C25A-C28A
 with sigma of 0.02
 C26-F16 \\sim C26-F17 \\sim C26-F18 \\sim C24A-F16A \\sim C24A-F17A \\sim
C24A-F18A
 with sigma of 0.02
 C28-F19 \\sim C28-F20 \\sim C28-F21 \\sim C26A-F19A \\sim C26A-F20A \\sim
C26A-F21A
 with sigma of 0.02
 O1-C19 \\sim O2-C23 \\sim O2A-C21A
 with sigma of 0.02
3. Others
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=1-FVAR(1)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(C34)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(O2A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(O2)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=
 Sof(F26A)=Sof(F27A)=Sof(O3A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(O3)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.02412(6) 0.74662(6) 0.27490(5) 0.0232(2) Uani 1 1 d . . . . .
N1 N 0.01063(19) 0.8546(2) 0.37779(17) 0.0292(7) Uani 1 1 d . . . . .
N2 N -0.0062(2) 0.6794(2) 0.38548(18) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.0519(2) 0.7778(3) 0.49452(18) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.0088(2) 0.8572(3) 0.3157(2) 0.0279(8) Uani 1 1 d . . . . .
C2 C -0.0087(3) 0.6589(3) 0.3249(2) 0.0335(9) Uani 1 1 d . . . . .
C3 C -0.0032(3) 0.9474(3) 0.2752(2) 0.0415(11) Uani 1 1 d . . . . .
H3A H 0.040402 0.957109 0.260767 0.062 Uiso 1 1 calc GR . . . .
H3B H -0.004982 0.998915 0.305742 0.062 Uiso 1 1 calc GR . . . .
H3C H -0.052835 0.944881 0.232669 0.062 Uiso 1 1 calc GR . . . .
C4 C -0.0373(4) 0.5648(3) 0.2933(3) 0.0590(15) Uani 1 1 d . . . . .
H4A H -0.085806 0.571749 0.250084 0.088 Uiso 1 1 calc GR . . . .
H4B H -0.047672 0.526455 0.327963 0.088 Uiso 1 1 calc GR . . . .
H4C H 0.002967 0.534891 0.281167 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.0842(3) 0.8675(3) 0.5297(2) 0.0397(10) Uani 1 1 d . . . . .
H5 H 0.074473 0.914399 0.491079 0.048 Uiso 1 1 calc R . . . .
C6 C 0.0410(3) 0.9012(4) 0.5747(3) 0.0512(13) Uani 1 1 d . . . . .
H6A H -0.015887 0.899655 0.546002 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.057181 0.964975 0.590758 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.053886 0.860594 0.616310 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.1726(3) 0.8617(4) 0.5719(3) 0.0508(12) Uani 1 1 d . . . . .
H7A H 0.184739 0.812518 0.607859 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.192266 0.921263 0.595546 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.197969 0.847444 0.539519 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.0606(3) 0.6993(3) 0.5441(2) 0.0387(10) Uani 1 1 d . . . . .
H8 H 0.086509 0.724899 0.593542 0.046 Uiso 1 1 calc R . . . .
C9 C -0.0187(3) 0.6615(4) 0.5361(3) 0.0542(13) Uani 1 1 d . . . . .
H9A H -0.051360 0.712505 0.540459 0.081 Uiso 1 1 calc GR . . . .
H9B H -0.011139 0.615377 0.573499 0.081 Uiso 1 1 calc GR . . . .
H9C H -0.044874 0.632132 0.489224 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.1143(4) 0.6234(4) 0.5380(3) 0.0537(13) Uani 1 1 d . . . . .
H10A H 0.089259 0.593107 0.491372 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.123790 0.577408 0.575798 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.164415 0.650828 0.542841 0.081 Uiso 1 1 calc GR . . . .
C11 C -0.0387(3) 0.7420(3) 0.1772(2) 0.0371(10) Uani 1 1 d . . . . .
C12 C -0.0346(4) 0.6465(5) 0.1440(3) 0.0607(15) Uani 1 1 d . . . . .
H12A H 0.020505 0.630691 0.155582 0.091 Uiso 1 1 calc GR . . . .
H12B H -0.063463 0.649755 0.092049 0.091 Uiso 1 1 calc GR . . . .
H12C H -0.058104 0.598788 0.163188 0.091 Uiso 1 1 calc GR . . . .
C13 C -0.1230(3) 0.7600(4) 0.1690(2) 0.0481(12) Uani 1 1 d . . . . .
H13A H -0.138417 0.712085 0.194801 0.072 Uiso 1 1 calc GR . . . .
H13B H -0.158634 0.758102 0.118366 0.072 Uiso 1 1 calc GR . . . .
H13C H -0.126021 0.821252 0.188607 0.072 Uiso 1 1 calc GR . . . .
C14 C -0.0134(4) 0.8139(5) 0.1353(3) 0.0593(16) Uani 1 1 d . . . . .
H14A H -0.008630 0.875092 0.157643 0.089 Uiso 1 1 calc GR . . . .
H14B H -0.052912 0.816666 0.086040 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.037431 0.795738 0.135530 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.1327(3) 0.7324(3) 0.3036(2) 0.0362(9) Uani 1 1 d . . . . .
C16 C 0.1718(3) 0.7368(5) 0.3846(3) 0.0651(18) Uani 1 1 d . . . . .
H16A H 0.160329 0.796850 0.400781 0.098 Uiso 1 1 calc GR . . . .
H16B H 0.228756 0.729617 0.400629 0.098 Uiso 1 1 calc GR . . . .
H16C H 0.151359 0.686621 0.404649 0.098 Uiso 1 1 calc GR . . . .
C17 C 0.1657(4) 0.8109(6) 0.2741(5) 0.090(3) Uani 1 1 d . . . . .
H17A H 0.144286 0.806374 0.221954 0.135 Uiso 1 1 calc GR . . . .
H17B H 0.223133 0.806046 0.293591 0.135 Uiso 1 1 calc GR . . . .
H17C H 0.150849 0.870834 0.287683 0.135 Uiso 1 1 calc GR . . . .
C18 C 0.1508(4) 0.6383(5) 0.2803(3) 0.0699(19) Uani 1 1 d . . . . .
H18A H 0.129628 0.589031 0.300374 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.207898 0.630786 0.297319 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.126641 0.634349 0.228107 0.105 Uiso 1 1 calc GR . . . .
B1 B 0.0197(3) 0.7693(3) 0.4209(2) 0.0277(9) Uani 1 1 d . . . . .
Al1 Al 0.35012(6) 0.24620(7) 0.56003(6) 0.0216(3) Uani 1 1 d . . . . .
F1 F 0.5599(3) 0.1818(4) 0.7554(2) 0.1000(17) Uani 1 1 d . . . . .
F2 F 0.5361(2) 0.0774(3) 0.6768(3) 0.0922(15) Uani 1 1 d . . . . .
F3 F 0.64269(17) 0.1542(3) 0.7096(2) 0.0675(10) Uani 1 1 d . . . . .
F4 F 0.6211(3) 0.3401(3) 0.7070(3) 0.1130(19) Uani 1 1 d . . . . .
F5 F 0.5035(3) 0.3530(4) 0.7055(3) 0.1166(19) Uani 1 1 d . . . . .
F6 F 0.5257(2) 0.3945(3) 0.6167(3) 0.1022(17) Uani 1 1 d . . . . .
F7 F 0.6195(2) 0.2510(4) 0.5886(3) 0.1038(18) Uani 1 1 d . . . . .
F8 F 0.5015(3) 0.2665(5) 0.5188(2) 0.139(3) Uani 1 1 d . . . . .
F9 F 0.5489(3) 0.1308(4) 0.5589(3) 0.1148(19) Uani 1 1 d . . . . .
F10 F 0.3271(3) 0.1596(4) 0.7806(2) 0.0489(12) Uani 0.702(7) 1 d . . P A 1
F10A F 0.3084(13) 0.1189(16) 0.7559(12) 0.107(7) Uiso 0.298(7) 1 d . . P A 2
F11 F 0.3697(5) 0.1048(5) 0.7002(5) 0.063(2) Uani 0.702(7) 1 d . . P A 1
F11A F 0.3797(10) 0.1294(10) 0.7066(9) 0.031(3) Uiso 0.298(7) 1 d . . P A 2
F12 F 0.4102(4) 0.2374(8) 0.7582(4) 0.066(2) Uani 0.702(7) 1 d . . P A 1
F12A F 0.4018(19) 0.257(2) 0.7679(17) 0.100(11) Uiso 0.298(7) 1 d . . P A 2
F13 F 0.1465(2) 0.2020(4) 0.5909(2) 0.0591(14) Uani 0.702(7) 1 d . . P A 1
F13A F 0.1612(7) 0.2270(8) 0.5643(7) 0.056(3) Uiso 0.298(7) 1 d . . P A 2
F14 F 0.1765(3) 0.1942(4) 0.7029(3) 0.0609(15) Uani 0.702(7) 1 d . . P A 1
F14A F 0.1620(9) 0.1758(10) 0.6637(9) 0.065(4) Uiso 0.298(7) 1 d . . P A 2
F15 F 0.2155(3) 0.0872(3) 0.6536(3) 0.0609(14) Uani 0.702(7) 1 d . . P A 1
F15A F 0.2224(7) 0.0995(9) 0.6138(7) 0.062(3) Uiso 0.298(7) 1 d . . P A 2
F16 F 0.2755(5) 0.3404(5) 0.7559(3) 0.082(2) Uani 0.702(7) 1 d D . P A 1
F16A F 0.2538(17) 0.297(2) 0.7602(14) 0.137(10) Uiso 0.298(7) 1 d D . P A 2
F17 F 0.1989(9) 0.3661(13) 0.6495(9) 0.085(6) Uani 0.702(7) 1 d D . P A 1
F17A F 0.1997(15) 0.374(2) 0.6465(15) 0.046(6) Uiso 0.298(7) 1 d D . P A 2
F18 F 0.3269(4) 0.3869(4) 0.6811(3) 0.0747(17) Uani 0.702(7) 1 d D . P A 1
F18A F 0.3195(8) 0.3934(10) 0.7203(9) 0.072(4) Uiso 0.298(7) 1 d D . P A 2
F19 F 0.1831(3) 0.0694(6) 0.4922(3) 0.102(2) Uani 0.775(5) 1 d D . P A 1
F19A F 0.2557(10) 0.1845(11) 0.3555(9) 0.046(4) Uiso 0.225(5) 1 d D . P A 2
F20 F 0.1572(3) 0.1538(4) 0.4032(4) 0.0671(15) Uani 0.775(5) 1 d D . P A 1
F20A F 0.1641(13) 0.1409(17) 0.3807(12) 0.062(7) Uiso 0.225(5) 1 d D . P A 2
F21 F 0.1668(3) 0.0108(4) 0.3930(4) 0.103(2) Uani 0.775(5) 1 d D . P A 1
F21A F 0.2128(14) 0.0400(15) 0.3411(11) 0.098(7) Uiso 0.225(5) 1 d D . P A 2
F22 F 0.2597(4) 0.1485(6) 0.3402(3) 0.096(2) Uani 0.775(5) 1 d . . P A 1
F22A F 0.4062(9) 0.0185(11) 0.5319(8) 0.027(3) Uiso 0.225(5) 1 d . . P A 2
F23 F 0.2889(5) 0.0030(5) 0.3578(3) 0.101(2) Uani 0.775(5) 1 d . . P A 1
F23A F 0.3571(12) 0.0386(13) 0.3855(10) 0.065(5) Uiso 0.225(5) 1 d . . P A 2
F24 F 0.3754(3) 0.1049(8) 0.3999(3) 0.117(3) Uani 0.775(5) 1 d . . P A 1
F24A F 0.3931(6) 0.1652(7) 0.4395(6) 0.030(3) Uiso 0.225(5) 1 d . . P A 2
F25 F 0.3026(3) -0.0722(3) 0.4810(4) 0.0615(13) Uani 0.775(5) 1 d D . P A 1
F25A F 0.1911(11) -0.0008(13) 0.4634(10) 0.074(5) Uiso 0.225(5) 1 d . . P A 2
F26 F 0.4080(3) 0.0110(4) 0.5108(3) 0.0649(16) Uani 0.775(5) 1 d D . P A 1
F26A F 0.2959(14) -0.0741(17) 0.4488(11) 0.068(7) Uiso 0.225(5) 1 d . . P A 2
F27 F 0.3285(4) 0.0209(4) 0.5694(2) 0.0681(15) Uani 0.775(5) 1 d D . P A 1
F27A F 0.3163(10) -0.0192(12) 0.5510(9) 0.051(4) Uiso 0.225(5) 1 d . . P A 2
F28 F 0.3926(4) 0.4134(6) 0.4207(3) 0.0640(16) Uani 0.692(7) 1 d D . P B 1
F28A F 0.2746(9) 0.3368(12) 0.3730(9) 0.072(4) Uiso 0.308(7) 1 d . . P B 2
F29 F 0.4190(3) 0.5207(5) 0.5024(6) 0.0637(19) Uani 0.692(7) 1 d D . P B 1
F29A F 0.3757(13) 0.3757(14) 0.4161(11) 0.085(7) Uiso 0.308(7) 1 d . . P B 2
F30 F 0.3168(4) 0.5287(7) 0.3963(5) 0.107(3) Uani 0.692(7) 1 d D . P B 1
F30A F 0.2885(8) 0.4760(9) 0.3639(6) 0.059(3) Uiso 0.308(7) 1 d . . P B 2
F31 F 0.2394(7) 0.3623(7) 0.3703(4) 0.125(4) Uani 0.692(7) 1 d D . P B 1
F31A F 0.1918(14) 0.3400(14) 0.4274(11) 0.101(8) Uiso 0.308(7) 1 d D . P B 2
F32 F 0.1770(9) 0.4703(12) 0.4060(10) 0.092(6) Uani 0.692(7) 1 d D . P B 1
F32A F 0.1810(13) 0.484(2) 0.4168(17) 0.047(5) Uani 0.308(7) 1 d D . P B 2
F33 F 0.1938(3) 0.3360(4) 0.4575(4) 0.0626(17) Uani 0.692(7) 1 d D . P B 1
F33A F 0.2010(16) 0.439(2) 0.5191(12) 0.115(10) Uiso 0.308(7) 1 d D . P B 2
F34 F 0.3555(5) 0.5028(8) 0.5933(5) 0.116(4) Uani 0.692(7) 1 d D . P B 1
F34A F 0.4141(14) 0.521(3) 0.519(2) 0.134(14) Uiso 0.308(7) 1 d D . P B 2
F35 F 0.2866(5) 0.5820(4) 0.5088(6) 0.112(3) Uani 0.692(7) 1 d D . P B 1
F35A F 0.3078(9) 0.5906(10) 0.4798(8) 0.073(4) Uiso 0.308(7) 1 d D . P B 2
F36 F 0.2308(6) 0.4641(6) 0.5442(6) 0.107(4) Uani 0.692(7) 1 d D . P B 1
F36A F 0.3757(12) 0.5191(15) 0.5855(8) 0.088(6) Uiso 0.308(7) 1 d D . P B 2
O1 O 0.44521(17) 0.2167(2) 0.61341(17) 0.0380(7) Uani 1 1 d D . . . .
O2 O 0.2912(3) 0.2316(4) 0.6055(2) 0.0313(11) Uani 0.702(7) 1 d D . P A 1
O2A O 0.3096(6) 0.2765(8) 0.6200(5) 0.025(2) Uiso 0.298(7) 1 d D . P A 2
O3 O 0.3138(3) 0.1740(3) 0.4864(2) 0.0409(10) Uani 0.775(5) 1 d . . P A 1
O3A O 0.2941(7) 0.1591(8) 0.5093(6) 0.017(3) Uiso 0.225(5) 1 d . . P A 2
O4 O 0.34889(19) 0.3534(2) 0.5240(2) 0.0453(8) Uani 1 1 d . . . . .
C19 C 0.5230(2) 0.2331(3) 0.6367(2) 0.0307(9) Uani 1 1 d D . . . .
C20 C 0.5663(3) 0.1595(4) 0.6942(3) 0.0551(14) Uani 1 1 d . . . . .
C21 C 0.5444(4) 0.3308(5) 0.6698(4) 0.0694(18) Uani 1 1 d . . . . .
C21A C 0.279(2) 0.246(3) 0.6667(17) 0.059(13) Uiso 0.298(7) 1 d D . P A 2
C22 C 0.5479(4) 0.2239(5) 0.5737(3) 0.0669(18) Uani 1 1 d . . . . .
C22A C 0.342(4) 0.191(5) 0.729(3) 0.12(2) Uiso 0.298(7) 1 d D . P A 2
C23 C 0.2807(5) 0.2336(8) 0.6669(4) 0.029(3) Uani 0.702(7) 1 d D . P A 1
C23A C 0.207(2) 0.183(3) 0.626(2) 0.092(13) Uiso 0.298(7) 1 d D . P A 2
C24 C 0.3487(6) 0.1837(10) 0.7277(5) 0.038(3) Uani 0.702(7) 1 d D . P A 1
C24A C 0.2593(14) 0.332(2) 0.7016(14) 0.090(15) Uiso 0.298(7) 1 d D . P A 2
C25 C 0.2045(4) 0.1780(7) 0.6519(6) 0.046(2) Uani 0.702(7) 1 d D . P A 1
C25A C 0.2938(16) 0.088(3) 0.4575(18) 0.029(12) Uiso 0.225(5) 1 d D . P A 2
C26 C 0.2708(6) 0.3332(6) 0.6896(5) 0.051(2) Uani 0.702(7) 1 d D . P A 1
C26A C 0.2308(13) 0.1143(13) 0.3814(13) 0.068(7) Uiso 0.225(5) 1 d D . P A 2
C27 C 0.2861(6) 0.0927(9) 0.4565(5) 0.034(4) Uani 0.775(5) 1 d D . P A 1
C27A C 0.3751(17) 0.075(2) 0.4519(16) 0.067(7) Uiso 0.225(5) 1 d D . P A 2
C28 C 0.1960(3) 0.0815(4) 0.4337(3) 0.0431(14) Uani 0.775(5) 1 d D . P A 1
C28A C 0.278(2) -0.010(2) 0.4833(17) 0.071(8) Uiso 0.225(5) 1 d D . P A 2
C29 C 0.3038(4) 0.0874(7) 0.3875(4) 0.065(2) Uani 0.775(5) 1 d D . P A 1
C29A C 0.3093(12) 0.4197(17) 0.4814(11) 0.031(13) Uiso 0.308(7) 1 d D . P B 2
C30 C 0.3313(3) 0.0108(3) 0.5059(3) 0.0306(12) Uani 0.775(5) 1 d D . P A 1
C30A C 0.3161(9) 0.4108(9) 0.4089(7) 0.035(4) Uani 0.308(7) 1 d D . P B 2
C31 C 0.3099(6) 0.4263(9) 0.4837(6) 0.037(6) Uani 0.692(7) 1 d D . P B 1
C31A C 0.2200(9) 0.4193(10) 0.4660(8) 0.034(4) Uani 0.308(7) 1 d D . P B 2
C32 C 0.3617(5) 0.4736(6) 0.4511(4) 0.066(3) Uani 0.692(7) 1 d D . P B 1
C32A C 0.3418(7) 0.5161(8) 0.5153(6) 0.028(3) Uiso 0.308(7) 1 d D . P B 2
C33 C 0.2281(5) 0.3994(7) 0.4271(6) 0.091(5) Uani 0.692(7) 1 d D . P B 1
C34 C 0.2956(6) 0.4966(7) 0.5360(6) 0.087(4) Uani 0.692(7) 1 d D . P B 1
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 C2 100.57(18) . . ?
C11 P1 C1 111.6(2) . . ?
C11 P1 C2 111.2(2) . . ?
C11 P1 C15 117.3(2) . . ?
C15 P1 C1 107.06(19) . . ?
C15 P1 C2 107.7(2) . . ?
C1 N1 B1 125.2(3) . . ?
C2 N2 B1 124.6(3) . . ?
C5 N3 C8 114.8(3) . . ?
B1 N3 C5 121.2(4) . . ?
B1 N3 C8 123.9(4) . . ?
N1 C1 P1 118.7(3) . . ?
N1 C1 C3 121.3(4) . . ?
C3 C1 P1 120.0(3) . . ?
N2 C2 P1 119.5(3) . . ?
N2 C2 C4 120.1(4) . . ?
C4 C2 P1 120.4(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5 107.1 . . ?
N3 C5 C6 111.2(4) . . ?
N3 C5 C7 111.2(4) . . ?
C6 C5 H5 107.1 . . ?
C7 C5 H5 107.1 . . ?
C7 C5 C6 112.8(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.7 . . ?
N3 C8 C9 111.5(4) . . ?
N3 C8 C10 112.5(4) . . ?
C9 C8 H8 106.7 . . ?
C10 C8 H8 106.7 . . ?
C10 C8 C9 112.1(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 112.5(4) . . ?
C13 C11 P1 106.2(3) . . ?
C13 C11 C12 109.5(4) . . ?
C13 C11 C14 111.0(5) . . ?
C14 C11 P1 112.1(3) . . ?
C14 C11 C12 105.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 108.3(3) . . ?
C16 C15 C17 108.2(5) . . ?
C17 C15 P1 110.6(4) . . ?
C18 C15 P1 110.4(4) . . ?
C18 C15 C16 108.2(5) . . ?
C18 C15 C17 111.0(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 B1 N1 120.1(3) . . ?
N3 B1 N1 118.1(4) . . ?
N3 B1 N2 121.8(4) . . ?
O1 Al1 O2 110.08(19) . . ?
O1 Al1 O2A 104.0(3) . . ?
O1 Al1 O3 110.20(19) . . ?
O2 Al1 O3 107.0(3) . . ?
O3A Al1 O1 115.3(4) . . ?
O3A Al1 O2A 106.6(6) . . ?
O3A Al1 O4 120.4(4) . . ?
O4 Al1 O1 109.25(16) . . ?
O4 Al1 O2 116.6(2) . . ?
O4 Al1 O2A 98.4(4) . . ?
O4 Al1 O3 103.4(2) . . ?
C32A F34A F36A 47.5(11) . . ?
C32A F36A F34A 47.6(11) . . ?
C19 O1 Al1 149.8(3) . . ?
C23 O2 Al1 150.5(5) . . ?
C21A O2A Al1 146.9(17) . . ?
C27 O3 Al1 151.2(5) . . ?
C25A O3A Al1 141.2(15) . . ?
C29A O4 Al1 149.1(8) . . ?
C31 O4 Al1 151.2(5) . . ?
O1 C19 C20 107.6(4) . . ?
O1 C19 C21 111.3(4) . . ?
O1 C19 C22 109.4(4) . . ?
C21 C19 C20 109.1(4) . . ?
C21 C19 C22 109.6(5) . . ?
C22 C19 C20 109.9(4) . . ?
F1 C20 C19 109.4(5) . . ?
F2 C20 F1 106.3(5) . . ?
F2 C20 F3 108.5(5) . . ?
F2 C20 C19 112.4(4) . . ?
F3 C20 F1 106.5(5) . . ?
F3 C20 C19 113.3(4) . . ?
F4 C21 F6 105.0(6) . . ?
F4 C21 C19 111.8(5) . . ?
F5 C21 F4 113.1(6) . . ?
F5 C21 F6 105.7(6) . . ?
F5 C21 C19 111.7(5) . . ?
F6 C21 C19 109.1(5) . . ?
O2A C21A C22A 110(4) . . ?
O2A C21A C23A 109(3) . . ?
O2A C21A C24A 108(2) . . ?
C23A C21A C22A 110(4) . . ?
C24A C21A C22A 106(4) . . ?
C24A C21A C23A 114(3) . . ?
F7 C22 F9 103.9(5) . . ?
F7 C22 C19 113.9(6) . . ?
F8 C22 F7 109.2(6) . . ?
F8 C22 F9 109.9(7) . . ?
F8 C22 C19 112.0(4) . . ?
F9 C22 C19 107.6(5) . . ?
F10A C22A C21A 113(4) . . ?
F11A C22A F10A 91(5) . . ?
F11A C22A F12A 104(5) . . ?
F11A C22A C21A 113(5) . . ?
F12A C22A F10A 128(5) . . ?
F12A C22A C21A 106(5) . . ?
O2 C23 C24 111.2(7) . . ?
O2 C23 C25 105.8(7) . . ?
O2 C23 C26 112.4(8) . . ?
C24 C23 C25 107.7(8) . . ?
C26 C23 C24 110.3(8) . . ?
C26 C23 C25 109.2(7) . . ?
F13A C23A C21A 108(3) . . ?
F14A C23A F13A 105(3) . . ?
F14A C23A C21A 110(3) . . ?
F15A C23A F13A 111(3) . . ?
F15A C23A F14A 106(3) . . ?
F15A C23A C21A 117(3) . . ?
F10 C24 F11 109.9(9) . . ?
F10 C24 C23 110.9(7) . . ?
F11 C24 C23 109.0(9) . . ?
F12 C24 F10 104.7(8) . . ?
F12 C24 F11 109.8(9) . . ?
F12 C24 C23 112.5(10) . . ?
F16A C24A F17A 125(3) . . ?
F16A C24A F18A 110(2) . . ?
F16A C24A C21A 103(2) . . ?
F17A C24A C21A 104(3) . . ?
F18A C24A F17A 105(2) . . ?
F18A C24A C21A 109(2) . . ?
F13 C25 F14 105.2(6) . . ?
F13 C25 C23 112.5(9) . . ?
F14 C25 C23 111.3(6) . . ?
F15 C25 F13 109.9(7) . . ?
F15 C25 F14 104.6(8) . . ?
F15 C25 C23 112.8(7) . . ?
O3A C25A C26A 109(2) . . ?
O3A C25A C27A 114(3) . . ?
O3A C25A C28A 109(2) . . ?
C26A C25A C27A 108(2) . . ?
C28A C25A C26A 113(3) . . ?
C28A C25A C27A 104(3) . . ?
F16 C26 F17 103.5(12) . . ?
F16 C26 F18 110.5(7) . . ?
F16 C26 C23 114.5(7) . . ?
F17 C26 F18 110.2(11) . . ?
F17 C26 C23 110.8(10) . . ?
F18 C26 C23 107.3(8) . . ?
F19A C26A F21A 115(2) . . ?
F19A C26A C25A 110.3(19) . . ?
F20A C26A F19A 105(2) . . ?
F20A C26A F21A 104(2) . . ?
F20A C26A C25A 114(2) . . ?
F21A C26A C25A 109(3) . . ?
O3 C27 C28 113.5(9) . . ?
O3 C27 C29 105.9(8) . . ?
O3 C27 C30 111.2(7) . . ?
C28 C27 C29 108.5(7) . . ?
C28 C27 C30 110.4(7) . . ?
C30 C27 C29 106.9(8) . . ?
F23A C27A F22A 128(2) . . ?
F23A C27A F24A 99(2) . . ?
F23A C27A C25A 105(3) . . ?
F24A C27A F22A 128(2) . . ?
F24A C27A C25A 102(2) . . ?
C25A C27A F22A 86.9(17) . . ?
F19 C28 C27 108.1(6) . . ?
F20 C28 F19 105.9(6) . . ?
F20 C28 F21 108.6(6) . . ?
F20 C28 C27 112.9(6) . . ?
F21 C28 F19 107.4(6) . . ?
F21 C28 C27 113.4(7) . . ?
F25A C28A C25A 99(2) . . ?
F26A C28A F25A 113(3) . . ?
F26A C28A C25A 110(3) . . ?
F27A C28A F25A 111(3) . . ?
F27A C28A F26A 112(3) . . ?
F27A C28A C25A 112(3) . . ?
F22 C29 F23 108.6(7) . . ?
F22 C29 C27 109.4(8) . . ?
F23 C29 C27 111.8(7) . . ?
F24 C29 F22 107.5(8) . . ?
F24 C29 F23 106.2(9) . . ?
F24 C29 C27 113.1(7) . . ?
O4 C29A C30A 109.8(15) . . ?
O4 C29A C31A 113.5(15) . . ?
O4 C29A C32A 110.0(14) . . ?
C30A C29A C31A 107.5(14) . . ?
C30A C29A C32A 109.5(15) . . ?
C32A C29A C31A 106.4(15) . . ?
F25 C30 F26 105.8(5) . . ?
F25 C30 F27 107.7(5) . . ?
F25 C30 C27 113.9(7) . . ?
F26 C30 C27 108.2(5) . . ?
F27 C30 F26 112.1(5) . . ?
F27 C30 C27 109.1(6) . . ?
F28A C30A C29A 109.8(13) . . ?
F29A C30A F28A 91.9(15) . . ?
F29A C30A F30A 119.5(16) . . ?
F29A C30A C29A 110.9(17) . . ?
F30A C30A F28A 102.4(14) . . ?
F30A C30A C29A 118.0(15) . . ?
O4 C31 C32 109.5(7) . . ?
O4 C31 C33 112.7(8) . . ?
O4 C31 C34 106.3(8) . . ?
C32 C31 C33 112.6(8) . . ?
C32 C31 C34 108.8(8) . . ?
C33 C31 C34 106.7(9) . . ?
F31A C31A C29A 104.3(14) . . ?
F32A C31A F31A 100(2) . . ?
F32A C31A C29A 110.8(17) . . ?
F33A C31A F31A 119.6(19) . . ?
F33A C31A F32A 103(2) . . ?
F33A C31A C29A 117.2(17) . . ?
F28 C32 F29 110.0(8) . . ?
F28 C32 F30 103.4(8) . . ?
F28 C32 C31 112.6(8) . . ?
F29 C32 F30 112.5(8) . . ?
F29 C32 C31 108.7(8) . . ?
F30 C32 C31 109.6(8) . . ?
F34A C32A C29A 106(2) . . ?
F35A C32A F34A 104(2) . . ?
F35A C32A F36A 119.4(15) . . ?
F35A C32A C29A 118.0(15) . . ?
F36A C32A F34A 85(2) . . ?
F36A C32A C29A 116.3(15) . . ?
F31 C33 F33 112.4(10) . . ?
F31 C33 C31 107.0(8) . . ?
F32 C33 F31 110.9(12) . . ?
F32 C33 F33 104.3(10) . . ?
F32 C33 C31 113.9(13) . . ?
F33 C33 C31 108.5(8) . . ?
F34 C34 F35 103.8(11) . . ?
F34 C34 F36 113.8(10) . . ?
F34 C34 C31 110.7(8) . . ?
F35 C34 F36 113.6(8) . . ?
F35 C34 C31 109.6(9) . . ?
F36 C34 C31 105.5(8) . . ?
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 1.873(4) . ?
P1 C2 1.879(4) . ?
P1 C11 1.866(4) . ?
P1 C15 1.872(4) . ?
N1 C1 1.261(5) . ?
N1 B1 1.483(6) . ?
N2 C2 1.259(5) . ?
N2 B1 1.466(6) . ?
N3 C5 1.482(6) . ?
N3 C8 1.485(5) . ?
N3 B1 1.387(6) . ?
C1 C3 1.509(6) . ?
C2 C4 1.502(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.530(6) . ?
C5 C7 1.519(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.519(7) . ?
C8 C10 1.518(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.551(7) . ?
C11 C13 1.530(7) . ?
C11 C14 1.536(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(7) . ?
C15 C17 1.524(7) . ?
C15 C18 1.519(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Al1 O1 1.714(3) . ?
Al1 O2 1.717(4) . ?
Al1 O2A 1.739(10) . ?
Al1 O3 1.728(4) . ?
Al1 O3A 1.692(11) . ?
Al1 O4 1.707(3) . ?
F1 C20 1.348(7) . ?
F2 C20 1.295(7) . ?
F3 C20 1.327(6) . ?
F4 C21 1.325(7) . ?
F5 C21 1.292(9) . ?
F6 C21 1.356(8) . ?
F7 C22 1.298(8) . ?
F8 C22 1.264(7) . ?
F9 C22 1.376(9) . ?
F10 C24 1.349(10) . ?
F10A C22A 1.44(7) . ?
F11 C24 1.393(16) . ?
F11A C22A 1.31(7) . ?
F12 C24 1.311(15) . ?
F12A C22A 1.44(8) . ?
F13 C25 1.324(11) . ?
F13A C23A 1.37(4) . ?
F14 C25 1.366(10) . ?
F14A C23A 1.36(4) . ?
F15 C25 1.321(10) . ?
F15A C23A 1.28(4) . ?
F16 C26 1.332(9) . ?
F16A C24A 1.350(15) . ?
F17 C26 1.341(11) . ?
F17A C24A 1.357(15) . ?
F18 C26 1.365(10) . ?
F18A C24A 1.351(15) . ?
F19 C28 1.329(7) . ?
F19A C26A 1.309(15) . ?
F20 C28 1.277(7) . ?
F20A C26A 1.295(15) . ?
F21 C28 1.288(7) . ?
F21A C26A 1.309(15) . ?
F22 C29 1.320(10) . ?
F22A C27A 1.71(3) . ?
F23 C29 1.336(11) . ?
F23A C27A 1.37(4) . ?
F24 C29 1.275(9) . ?
F24A C27A 1.39(3) . ?
F25 C30 1.322(6) . ?
F25A C28A 1.51(4) . ?
F26 C30 1.389(7) . ?
F26A C28A 1.29(4) . ?
F27 C30 1.335(6) . ?
F27A C28A 1.29(4) . ?
F28 C32 1.327(9) . ?
F28A C30A 1.34(2) . ?
F29 C32 1.339(10) . ?
F29A C30A 1.17(2) . ?
F30 C32 1.352(8) . ?
F30A C30A 1.270(17) . ?
F31 C33 1.373(12) . ?
F31A C31A 1.367(15) . ?
F32 C33 1.342(11) . ?
F32A C31A 1.347(14) . ?
F33 C33 1.399(9) . ?
F33A C31A 1.308(15) . ?
F34 C34 1.252(10) . ?
F34A F36A 1.78(4) . ?
F34A C32A 1.319(15) . ?
F35 C34 1.332(10) . ?
F35A C32A 1.307(13) . ?
F36 C34 1.366(11) . ?
F36A C32A 1.318(13) . ?
O1 C19 1.348(5) . ?
O2 C23 1.351(6) . ?
O2A C21A 1.365(16) . ?
O3 C27 1.325(14) . ?
O3A C25A 1.47(5) . ?
O4 C29A 1.30(3) . ?
O4 C31 1.350(14) . ?
C19 C20 1.547(6) . ?
C19 C21 1.542(7) . ?
C19 C22 1.547(7) . ?
C21A C22A 1.553(16) . ?
C21A C23A 1.553(16) . ?
C21A C24A 1.550(16) . ?
C23 C24 1.545(9) . ?
C23 C25 1.546(9) . ?
C23 C26 1.541(10) . ?
C25A C26A 1.571(16) . ?
C25A C27A 1.574(16) . ?
C25A C28A 1.566(16) . ?
C27 C28 1.555(10) . ?
C27 C29 1.581(11) . ?
C27 C30 1.558(10) . ?
C29A C30A 1.549(15) . ?
C29A C31A 1.559(15) . ?
C29A C32A 1.559(15) . ?
C31 C32 1.539(10) . ?
C31 C33 1.542(11) . ?
C31 C34 1.574(12) . ?
