# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_WCA
_database_code_depnum_ccdc_archive 'CCDC 2367523'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H43 B N3 P, Al C16 F36 O4, 0.5[C6H14]'
_chemical_formula_sum            'C40 H50 Al B F36 N3 O4 P'
_chemical_formula_weight         1389.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   20.8857(5)
_cell_length_b                   10.4808(3)
_cell_length_c                   26.6399(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.993(2)
_cell_angle_gamma                90
_cell_volume                     5632.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53026
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.46
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_correction_T_min  0.1509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -2 0.2510
-2 0 -1 0.2180
0 0 1 0.0750
0 -1 0 0.1230
0 0 -1 0.0760
2 0 -5 0.1630
-1 4 -4 0.0720
2 7 1 0.0860
-1 4 2 0.0990

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22952
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        62.796
_diffrn_reflns_theta_max         62.796
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
 570 frames, detector distance = 48 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7684
_reflns_number_total             8669
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.180
_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)+(0.1139P)²+21.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2497
_refine_special_details          SQUEEZE
_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
 F1-C23 \\sim F1A-C23A \\sim F2-C23 \\sim F2A-C23A \\sim F3-C23 \\sim F3A-C23A
 with sigma of 0.02
 F4-C24 \\sim F4A-C24A \\sim F5-C24 \\sim F5A-C24A \\sim F6-C24 \\sim F6A-C24A
 with sigma of 0.02
 F7-C25 \\sim F7A-C25A \\sim F8-C25 \\sim F8A-C25A \\sim F9-C25 \\sim F9A-C25A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A \\sim C22-C24 \\sim C22A-C24A \\sim C22-C25 \\sim
C22A-C25A
 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C23A
 with sigma of 0.02
 C23-C24 \\sim C24-C25 \\sim C25-C23
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C22 \\sim F1A-C22A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-C22 \\sim F2A-C22A
 with sigma of 0.04
 F3-C22 \\sim F3A-C22A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C22 \\sim F4A-C22A
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C22 \\sim F5A-C22A
 with sigma of 0.04
 F6-C22 \\sim F6A-C22A
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-C22 \\sim F7A-C22A
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F8-C22 \\sim F8A-C22A
 with sigma of 0.04
 F9-C22 \\sim F9A-C22A
 with sigma of 0.04
 F10-C27 \\sim F10A-C27A \\sim F11-C27 \\sim F11A-C27A \\sim F12-C27 \\sim
F12A-C27A
 with sigma of 0.02
 F13-C28 \\sim F13A-C28A \\sim F14-C28 \\sim F14A-C28A \\sim F15-C28 \\sim
F15A-C28A
 with sigma of 0.02
 F16-C29 \\sim F16A-C29A \\sim F17-C29 \\sim F17A-C29A \\sim F18-C29 \\sim
F18A-C29A
 with sigma of 0.02
 C26-C27 \\sim C26-C27A \\sim C26-C28 \\sim C26-C28A \\sim C26-C29 \\sim
C26-C29A
 with sigma of 0.02
 C27-C28 \\sim C28-C29 \\sim C29-C27 \\sim C27A-C28A \\sim C28A-C29A \\sim
C29A-C27A
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C26 \\sim F10A-C26
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C26 \\sim F11A-C26
 with sigma of 0.04
 F12-C26 \\sim F12A-C26
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C26 \\sim F13A-C26
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C26 \\sim F14A-C26
 with sigma of 0.04
 F15-C26 \\sim F15A-C26
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A \\sim F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F16-C26 \\sim F16A-C26
 with sigma of 0.04
 F17-C26 \\sim F17A-C26
 with sigma of 0.04
 F18-C26 \\sim F18A-C26
 with sigma of 0.04
 F28-C35 \\sim F28A-C35A \\sim F29-C35 \\sim F29A-C35A \\sim F30-C35 \\sim
F30A-C35A
 with sigma of 0.02
 F31-C36 \\sim F31A-C36A \\sim F32-C36 \\sim F32A-C36A \\sim F33-C36 \\sim
F33A-C36A
 with sigma of 0.02
 C34-C36 \\sim C34-C36A
 with sigma of 0.02
 F31A-F32A \\sim F32A-F33A \\sim F33A-F31A \\sim F31-F32 \\sim F32-F33 \\sim
F33-F31
 with sigma of 0.04
 F34-C37 \\sim F34A-C37A
 with sigma of 0.02
 F35-C37 \\sim F35A-C37A
 with sigma of 0.02
 F36-C37 \\sim F36A-C37A
 with sigma of 0.02
 C34-C37 \\sim C34-C37A
 with sigma of 0.02
 F34-F35 \\sim F34A-F35A \\sim F34-F36 \\sim F34A-F36A \\sim F35-F36 \\sim
F35A-F36A
 with sigma of 0.04
 F34-C34 \\sim F34A-C34 \\sim F35-C34 \\sim F35A-C34 \\sim F36-C34 \\sim
F36A-C34
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
F16 \\sim F17 \\sim F18: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.008 within 3A
C22 \\sim C22A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(O1A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(O1)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(C27)=Sof(C28)=Sof(C29)=FVAR(2)
 Sof(C35A)=Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(C36A)=Sof(F31A)=Sof(F32A)=
 Sof(F33A)=Sof(C37A)=Sof(F34A)=Sof(F35A)=Sof(F36A)=1-FVAR(3)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C35)=Sof(C36)=Sof(C37)=FVAR(3)
 Fixed Uiso: C23A(0.088) C25A(0.088) C36A(0.06) F34A(0.06)
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.66113(5) 0.72970(11) 0.26157(4) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.50588(18) 0.9111(3) 0.28711(13) 0.0315(8) Uani 1 1 d . . . . .
N2 N 0.53652(17) 0.7847(3) 0.35207(12) 0.0285(8) Uani 1 1 d . . . . .
N3 N 0.53402(17) 0.5950(4) 0.24740(14) 0.0333(8) Uani 1 1 d . . . . .
C1 C 0.5356(2) 0.7985(4) 0.30141(15) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.4882(2) 0.9695(4) 0.32861(16) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.5076(2) 0.8890(4) 0.36970(16) 0.0303(9) Uani 1 1 d . . . . .
C4 C 0.4896(3) 0.9647(5) 0.23473(17) 0.0433(12) Uani 1 1 d . . . . .
H4A H 0.504491 0.906332 0.211343 0.065 Uiso 1 1 calc R U . . .
H4B H 0.511736 1.047283 0.235253 0.065 Uiso 1 1 calc R U . . .
H4C H 0.441482 0.976479 0.222441 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4537(3) 1.0946(5) 0.3234(2) 0.0472(12) Uani 1 1 d . . . . .
H5A H 0.482133 1.160368 0.314354 0.071 Uiso 1 1 calc R U . . .
H5B H 0.444066 1.116730 0.356462 0.071 Uiso 1 1 calc R U . . .
H5C H 0.412164 1.089188 0.296069 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5009(2) 0.8985(5) 0.42368(17) 0.0404(11) Uani 1 1 d . . . . .
H6A H 0.476760 0.823995 0.431416 0.061 Uiso 1 1 calc R U . . .
H6B H 0.476466 0.976337 0.427294 0.061 Uiso 1 1 calc R U . . .
H6C H 0.545020 0.901472 0.447972 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5609(2) 0.6735(4) 0.38449(17) 0.0372(10) Uani 1 1 d . . . . .
H7A H 0.524709 0.636265 0.396783 0.056 Uiso 1 1 calc R U . . .
H7B H 0.596774 0.699628 0.414370 0.056 Uiso 1 1 calc R U . . .
H7C H 0.577718 0.610023 0.364054 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5652(2) 0.4905(5) 0.2232(2) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.608656 0.524618 0.219888 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5814(4) 0.3753(6) 0.2592(3) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.540123 0.334897 0.261975 0.113 Uiso 1 1 calc R U . . .
H9B H 0.606866 0.403149 0.293759 0.113 Uiso 1 1 calc R U . . .
H9C H 0.607588 0.313927 0.245159 0.113 Uiso 1 1 calc R U . . .
C10 C 0.5258(3) 0.4536(7) 0.1682(3) 0.0711(19) Uani 1 1 d . . . . .
H10A H 0.487220 0.402513 0.170161 0.107 Uiso 1 1 calc R U . . .
H10B H 0.554069 0.403770 0.151384 0.107 Uiso 1 1 calc R U . . .
H10C H 0.510873 0.531113 0.147976 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4630(2) 0.5671(6) 0.2466(2) 0.0554(15) Uani 1 1 d . . . . .
C12 C 0.4143(3) 0.6475(6) 0.2111(2) 0.0568(15) Uani 1 1 d . . . . .
H12A H 0.415179 0.733413 0.225781 0.085 Uiso 1 1 calc R U . . .
H12B H 0.369957 0.610701 0.206356 0.085 Uiso 1 1 calc R U . . .
H12C H 0.425039 0.652103 0.177485 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4503(3) 0.5143(9) 0.2926(3) 0.090(3) Uani 1 1 d . . . . .
H13A H 0.489006 0.465417 0.311592 0.134 Uiso 1 1 calc R U . . .
H13B H 0.411620 0.457926 0.283032 0.134 Uiso 1 1 calc R U . . .
H13C H 0.441576 0.583446 0.314710 0.134 Uiso 1 1 calc R U . . .
C14 C 0.6554(3) 0.8184(5) 0.19790(19) 0.0438(12) Uani 1 1 d . . . . .
C15 C 0.7186(3) 0.7876(7) 0.1812(2) 0.0638(17) Uani 1 1 d . . . . .
H15A H 0.756700 0.828375 0.205166 0.096 Uiso 1 1 calc R U . . .
H15B H 0.714294 0.819719 0.145911 0.096 Uiso 1 1 calc R U . . .
H15C H 0.725312 0.694988 0.181777 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5976(3) 0.7614(6) 0.15607(19) 0.0503(13) Uani 1 1 d . . . . .
H16A H 0.603422 0.668854 0.154470 0.075 Uiso 1 1 calc R U . . .
H16B H 0.596789 0.799235 0.122265 0.075 Uiso 1 1 calc R U . . .
H16C H 0.555760 0.779837 0.164787 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6471(3) 0.9631(6) 0.1990(3) 0.0600(15) Uani 1 1 d . . . . .
H17A H 0.608405 0.983754 0.211840 0.090 Uiso 1 1 calc R U . . .
H17B H 0.640708 0.997351 0.163788 0.090 Uiso 1 1 calc R U . . .
H17C H 0.686844 1.001144 0.221990 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7090(3) 0.8287(6) 0.31849(19) 0.0476(13) Uani 1 1 d . . . . .
C19 C 0.7768(3) 0.8608(6) 0.3096(2) 0.0555(14) Uani 1 1 d . . . . .
H19A H 0.795942 0.783921 0.298345 0.083 Uiso 1 1 calc R U . . .
H19B H 0.806302 0.892390 0.341992 0.083 Uiso 1 1 calc R U . . .
H19C H 0.771446 0.926574 0.282663 0.083 Uiso 1 1 calc R U . . .
C20 C 0.6774(3) 0.9504(7) 0.3319(3) 0.0682(19) Uani 1 1 d . . . . .
H20A H 0.709078 0.995409 0.359845 0.102 Uiso 1 1 calc R U . . .
H20B H 0.637704 0.929005 0.343231 0.102 Uiso 1 1 calc R U . . .
H20C H 0.665098 1.005379 0.301085 0.102 Uiso 1 1 calc R U . . .
C21 C 0.7222(3) 0.7365(8) 0.3647(2) 0.071(2) Uani 1 1 d . . . . .
H21A H 0.680088 0.701661 0.368291 0.107 Uiso 1 1 calc R U . . .
H21B H 0.744393 0.782261 0.396554 0.107 Uiso 1 1 calc R U . . .
H21C H 0.750650 0.666658 0.358865 0.107 Uiso 1 1 calc R U . . .
B1 B 0.5690(2) 0.7043(5) 0.26806(18) 0.0307(11) Uani 1 1 d . . . . .
Al1 Al 0.74427(6) 0.40973(11) 0.56409(4) 0.0254(3) Uani 1 1 d . . . . .
F1 F 0.9794(4) 0.3253(10) 0.5656(3) 0.155(4) Uani 0.817(6) 1 d D . P A 1
F1A F 0.9703(18) 0.317(4) 0.530(2) 0.19(2) Uiso 0.183(6) 1 d D . P A 2
F2 F 0.8843(5) 0.2297(7) 0.5723(4) 0.145(3) Uani 0.817(6) 1 d D . P A 1
F2A F 0.866(2) 0.247(4) 0.4996(15) 0.22(3) Uiso 0.183(6) 1 d D . P A 2
F3 F 0.9447(4) 0.3601(7) 0.63252(18) 0.097(2) Uani 0.817(6) 1 d D . P A 1
F3A F 0.9288(8) 0.2159(13) 0.5790(5) 0.032(4) Uiso 0.183(6) 1 d D . P A 2
F4 F 0.8213(3) 0.4897(8) 0.46659(19) 0.105(2) Uani 0.817(6) 1 d D . P A 1
F4A F 0.8385(12) 0.582(3) 0.4695(10) 0.098(9) Uiso 0.183(6) 1 d D . P A 2
F5 F 0.8666(6) 0.3053(10) 0.4797(3) 0.169(4) Uani 0.817(6) 1 d D . P A 1
F5A F 0.8879(16) 0.406(3) 0.4642(11) 0.111(10) Uiso 0.183(6) 1 d D . P A 2
F6 F 0.9244(3) 0.4711(11) 0.4794(3) 0.148(4) Uani 0.817(6) 1 d D . P A 1
F6A F 0.9421(8) 0.5620(17) 0.4987(7) 0.053(5) Uiso 0.183(6) 1 d D . P A 2
F7 F 0.9692(4) 0.5821(9) 0.5847(5) 0.193(6) Uani 0.817(6) 1 d D . P A 1
F7A F 0.944(2) 0.417(3) 0.6276(14) 0.18(3) Uiso 0.183(6) 1 d D . P A 2
F8 F 0.8801(5) 0.6639(7) 0.5412(4) 0.195(5) Uani 0.817(6) 1 d D . P A 1
F8A F 0.9183(8) 0.6163(13) 0.6081(6) 0.032(4) Uiso 0.183(6) 1 d D . P A 2
F9 F 0.8873(5) 0.5786(7) 0.6220(3) 0.145(4) Uani 0.817(6) 1 d D . P A 1
F9A F 0.9902(11) 0.523(2) 0.5738(9) 0.069(7) Uiso 0.183(6) 1 d D . P A 2
F10 F 0.6410(4) 0.1020(5) 0.5257(2) 0.063(2) Uani 0.739(6) 1 d D . P B 1
F10A F 0.7585(9) 0.1391(19) 0.5138(7) 0.058(6) Uiso 0.261(6) 1 d D . P B 2
F11 F 0.7386(4) 0.1180(6) 0.5145(3) 0.073(2) Uani 0.739(6) 1 d D . P B 1
F11A F 0.7536(6) 0.2576(12) 0.4448(5) 0.047(3) Uiso 0.261(6) 1 d D . P B 2
F12 F 0.6590(5) 0.0507(4) 0.45190(18) 0.0641(19) Uani 0.739(6) 1 d D . P B 1
F12A F 0.6872(9) 0.0612(16) 0.4506(8) 0.066(7) Uiso 0.261(6) 1 d D . P B 2
F13 F 0.7320(5) 0.2176(8) 0.4200(4) 0.158(5) Uani 0.739(6) 1 d D . P B 1
F13A F 0.6804(6) 0.3935(13) 0.4009(5) 0.026(3) Uiso 0.261(6) 1 d D . P B 2
F14 F 0.6801(5) 0.4214(6) 0.4125(3) 0.101(3) Uani 0.739(6) 1 d D . P B 1
F14A F 0.5827(6) 0.3953(13) 0.4194(5) 0.038(3) Uiso 0.261(6) 1 d D . P B 2
F15 F 0.6380(5) 0.2392(7) 0.3813(2) 0.112(3) Uani 0.739(6) 1 d D . P B 1
F15A F 0.6089(5) 0.2423(11) 0.3831(5) 0.026(3) Uiso 0.261(6) 1 d D . P B 2
F16 F 0.5657(3) 0.4038(6) 0.4345(3) 0.0878(19) Uani 0.739(6) 1 d D U P B 1
F16A F 0.5534(5) 0.2997(9) 0.4938(4) 0.031(3) Uiso 0.261(6) 1 d D . P B 2
F17 F 0.5832(3) 0.3201(6) 0.5174(3) 0.0889(17) Uani 0.739(6) 1 d D U P B 1
F17A F 0.6363(8) 0.1331(14) 0.5340(6) 0.040(4) Uiso 0.261(6) 1 d D . P B 2
F18 F 0.5495(3) 0.2017(6) 0.4402(4) 0.119(2) Uani 0.739(6) 1 d D U P B 1
F18A F 0.5658(6) 0.1414(12) 0.4601(4) 0.053(3) Uiso 0.261(6) 1 d D . P B 2
F19 F 0.71350(17) 0.4547(3) 0.69530(13) 0.0636(9) Uani 1 1 d . . . . .
F20 F 0.81289(18) 0.4491(4) 0.68764(15) 0.0776(11) Uani 1 1 d . . . . .
F21 F 0.7868(2) 0.3390(4) 0.74744(12) 0.0873(13) Uani 1 1 d . . . . .
F22 F 0.8602(2) 0.2105(6) 0.6867(3) 0.138(3) Uani 1 1 d . . . . .
F23 F 0.7933(2) 0.0922(4) 0.71580(18) 0.0996(16) Uani 1 1 d . . . . .
F24 F 0.7962(3) 0.0792(4) 0.6367(2) 0.129(2) Uani 1 1 d . . . . .
F25 F 0.6742(2) 0.1988(4) 0.71063(16) 0.0818(12) Uani 1 1 d . . . . .
F26 F 0.6672(2) 0.0976(3) 0.64022(16) 0.0847(12) Uani 1 1 d . . . . .
F27 F 0.63113(19) 0.2883(4) 0.6373(2) 0.0984(16) Uani 1 1 d . . . . .
F28 F 0.5743(3) 0.7368(7) 0.5635(2) 0.115(2) Uani 0.875(5) 1 d D . P C 1
F29 F 0.5942(3) 0.5386(7) 0.58462(18) 0.122(3) Uani 0.875(5) 1 d D . P C 1
F30 F 0.5894(2) 0.6027(6) 0.50798(14) 0.0666(12) Uani 0.875(5) 1 d D . P C 1
F31 F 0.6603(5) 0.8289(4) 0.5102(3) 0.116(3) Uani 0.875(5) 1 d D . P C 1
F32 F 0.7089(3) 0.6657(7) 0.4921(2) 0.087(2) Uani 0.875(5) 1 d D . P C 1
F33 F 0.7607(3) 0.7985(7) 0.5506(3) 0.128(3) Uani 0.875(5) 1 d D . P C 1
F34 F 0.6890(6) 0.8598(7) 0.6183(4) 0.177(5) Uani 0.875(5) 1 d D . P C 1
F35 F 0.7684(5) 0.7284(9) 0.6463(3) 0.169(5) Uani 0.875(5) 1 d D . P C 1
F36 F 0.6686(3) 0.6901(5) 0.65915(16) 0.0993(19) Uani 0.875(5) 1 d D . P C 1
O1 O 0.8218(5) 0.4209(9) 0.5593(4) 0.111(3) Uani 0.817(6) 1 d . U P A 1
O1A O 0.817(3) 0.481(4) 0.560(2) 0.114(4) Uiso 0.183(6) 1 d . U P A 2
O2 O 0.6955(3) 0.3581(4) 0.50642(15) 0.0797(16) Uani 1 1 d . . . . .
O3 O 0.7431(3) 0.3033(4) 0.61112(14) 0.0792(15) Uani 1 1 d . . . . .
O4 O 0.7157(3) 0.5502(4) 0.58141(15) 0.0783(15) Uani 1 1 d . . . . .
C22 C 0.8799(4) 0.4415(7) 0.5524(2) 0.0562(17) Uani 0.817(6) 1 d D U P A 1
C23 C 0.9243(5) 0.3362(8) 0.5823(3) 0.083(3) Uani 0.817(6) 1 d D . P A 1
C22A C 0.8833(14) 0.4371(18) 0.5453(7) 0.057(3) Uani 0.183(6) 1 d D U P A 2
C23A C 0.9099(15) 0.3023(19) 0.5403(8) 0.088 Uiso 0.183(6) 1 d D U P A 2
C24 C 0.8738(4) 0.4295(10) 0.4949(3) 0.092(3) Uani 0.817(6) 1 d D . P A 1
C24A C 0.8850(9) 0.5058(18) 0.4948(8) 0.047(8) Uiso 0.183(6) 1 d D . P A 2
C25 C 0.9046(5) 0.5716(8) 0.5751(3) 0.114(5) Uani 0.817(6) 1 d D . P A 1
C25A C 0.9339(11) 0.5040(19) 0.5891(9) 0.088 Uiso 0.183(6) 1 d D U P A 2
C26 C 0.6618(2) 0.2726(4) 0.47328(15) 0.0332(10) Uani 1 1 d D . . . .
C27 C 0.6743(3) 0.1355(6) 0.4916(2) 0.0437(17) Uani 0.739(6) 1 d D . P B 1
C27A C 0.7166(6) 0.1714(12) 0.4682(5) 0.045(5) Uiso 0.261(6) 1 d D . P B 2
C28 C 0.6789(5) 0.2951(7) 0.4218(3) 0.080(3) Uani 0.739(6) 1 d D . P B 1
C28A C 0.6364(6) 0.3271(11) 0.4186(4) 0.036(4) Uiso 0.261(6) 1 d D . P B 2
C29 C 0.5856(4) 0.3010(6) 0.4646(3) 0.073(3) Uani 0.739(6) 1 d D . P B 1
C29A C 0.6096(5) 0.2165(11) 0.4950(4) 0.033(4) Uiso 0.261(6) 1 d D . P B 2
C30 C 0.7471(3) 0.2649(5) 0.65997(17) 0.0415(12) Uani 1 1 d . . . . .
C31 C 0.7657(3) 0.3781(6) 0.69867(19) 0.0512(14) Uani 1 1 d . . . . .
C32 C 0.7990(4) 0.1600(8) 0.6746(3) 0.084(3) Uani 1 1 d . . . . .
C33 C 0.6800(3) 0.2111(6) 0.6623(2) 0.0565(14) Uani 1 1 d . . . . .
C34 C 0.6863(3) 0.6625(4) 0.57376(18) 0.0463(13) Uani 1 1 d D . . . .
C35 C 0.6100(4) 0.6361(8) 0.5579(2) 0.068(2) Uani 0.875(5) 1 d D . P C 1
C36 C 0.7035(4) 0.7399(7) 0.5317(3) 0.075(2) Uani 0.875(5) 1 d D . P C 1
C37 C 0.7035(5) 0.7352(7) 0.6300(4) 0.072(2) Uani 0.875(5) 1 d D . P C 1
C35A C 0.6199(14) 0.6947(18) 0.5623(8) 0.021(9) Uiso 0.125(5) 1 d D . P C 2
F28A F 0.5905(9) 0.6286(18) 0.5930(7) 0.022(4) Uiso 0.125(5) 1 d D . P C 2
F29A F 0.6038(9) 0.8168(16) 0.5635(7) 0.022(4) Uiso 0.125(5) 1 d D . P C 2
F30A F 0.5849(12) 0.670(3) 0.5141(9) 0.041(7) Uiso 0.125(5) 1 d D . P C 2
C36A C 0.7144(15) 0.710(4) 0.5290(10) 0.060 Uiso 0.125(5) 1 d D U P C 2
F31A F 0.6931(13) 0.631(2) 0.4877(11) 0.025(6) Uiso 0.125(5) 1 d D . P C 2
F32A F 0.7769(10) 0.734(2) 0.5256(9) 0.040(6) Uiso 0.125(5) 1 d D . P C 2
F33A F 0.683(2) 0.820(4) 0.512(4) 0.20(5) Uiso 0.125(5) 1 d D . P C 2
C37A C 0.7204(11) 0.7735(19) 0.6136(9) 0.034(10) Uiso 0.125(5) 1 d D . P C 2
F34A F 0.7521(11) 0.868(2) 0.5944(9) 0.060 Uiso 0.125(5) 1 d D U P C 2
F35A F 0.7622(11) 0.731(2) 0.6551(8) 0.033(6) Uiso 0.125(5) 1 d D . P C 2
F36A F 0.6746(9) 0.8534(19) 0.6210(7) 0.017(5) Uiso 0.125(5) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C14 1.910(5) . ?
P1 C18 1.895(5) . ?
P1 B1 1.993(5) . ?
N1 C1 1.342(6) . ?
N1 C2 1.394(6) . ?
N1 C4 1.460(5) . ?
N2 C1 1.352(5) . ?
N2 C3 1.388(6) . ?
N2 C7 1.462(5) . ?
N3 C8 1.502(6) . ?
N3 C11 1.506(6) . ?
N3 B1 1.394(6) . ?
C1 B1 1.604(7) . ?
C2 C3 1.358(6) . ?
C2 C5 1.485(7) . ?
C3 C6 1.484(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 1.524(8) . ?
C8 C10 1.533(8) . ?
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 1.463(7) . ?
C11 C13 1.431(8) . ?
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 C15 1.533(8) . ?
C14 C16 1.536(7) . ?
C14 C17 1.528(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C19 1.532(7) . ?
C18 C20 1.521(9) . ?
C18 C21 1.533(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Al1 O1 1.660(9) . ?
Al1 O1A 1.72(5) . ?
Al1 O2 1.698(3) . ?
Al1 O3 1.682(4) . ?
Al1 O4 1.697(4) . ?
F1 C23 1.341(9) . ?
F1A C23A 1.367(16) . ?
F2 C23 1.378(9) . ?
F2A C23A 1.353(16) . ?
F3 C23 1.320(8) . ?
F3A C23A 1.351(14) . ?
F4 C24 1.318(9) . ?
F4A C24A 1.303(14) . ?
F5 C24 1.359(11) . ?
F5A C24A 1.337(15) . ?
F6 C24 1.306(9) . ?
F6A C24A 1.309(15) . ?
F7 C25 1.311(10) . ?
F7A C25A 1.345(15) . ?
F8 C25 1.333(9) . ?
F8A C25A 1.355(14) . ?
F9 C25 1.389(11) . ?
F9A C25A 1.354(15) . ?
F10 C27 1.329(8) . ?
F10A C27A 1.342(13) . ?
F11 C27 1.337(8) . ?
F11A C27A 1.432(12) . ?
F12 C27 1.354(7) . ?
F12A C27A 1.335(13) . ?
F13 C28 1.387(10) . ?
F13A C28A 1.334(12) . ?
F14 C28 1.348(8) . ?
F14A C28A 1.334(12) . ?
F15 C28 1.328(10) . ?
F15A C28A 1.317(12) . ?
F16 C29 1.343(8) . ?
F16A C29A 1.455(11) . ?
F17 C29 1.434(9) . ?
F17A C29A 1.363(13) . ?
F18 C29 1.350(9) . ?
F18A C29A 1.371(13) . ?
F19 C31 1.338(7) . ?
F20 C31 1.327(6) . ?
F21 C31 1.325(6) . ?
F22 C32 1.343(10) . ?
F23 C32 1.338(7) . ?
F24 C32 1.307(10) . ?
F25 C33 1.330(7) . ?
F26 C33 1.324(7) . ?
F27 C33 1.337(7) . ?
F28 C35 1.323(8) . ?
F29 C35 1.334(9) . ?
F30 C35 1.334(7) . ?
F31 C36 1.322(10) . ?
F32 C36 1.339(9) . ?
F33 C36 1.322(9) . ?
F34 C37 1.359(11) . ?
F35 C37 1.314(12) . ?
F36 C37 1.284(10) . ?
O1 C22 1.292(12) . ?
O1A C22A 1.60(6) . ?
O2 C26 1.326(5) . ?
O3 C30 1.344(5) . ?
O4 C34 1.318(6) . ?
C22 C23 1.527(10) . ?
C22 C24 1.511(9) . ?
C22 C25 1.526(10) . ?
C22A C23A 1.537(16) . ?
C22A C24A 1.536(15) . ?
C22A C25A 1.527(16) . ?
C26 C27 1.518(7) . ?
C26 C27A 1.592(11) . ?
C26 C28 1.522(8) . ?
C26 C28A 1.526(10) . ?
C26 C29 1.575(9) . ?
C26 C29A 1.481(10) . ?
C30 C31 1.554(8) . ?
C30 C32 1.523(8) . ?
C30 C33 1.528(8) . ?
C34 C35 1.563(10) . ?
C34 C36 1.500(10) . ?
C34 C37 1.636(9) . ?
C34 C35A 1.38(3) . ?
C34 C36A 1.54(2) . ?
C34 C37A 1.612(18) . ?
C35A F28A 1.336(16) . ?
C35A F29A 1.326(16) . ?
C35A F30A 1.327(16) . ?
C36A F31A 1.354(17) . ?
C36A F32A 1.357(16) . ?
C36A F33A 1.348(17) . ?
C37A F34A 1.36(2) . ?
C37A F35A 1.297(19) . ?
C37A F36A 1.32(2) . ?

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
C14 P1 B1 107.6(2) . . ?
C18 P1 C14 110.1(2) . . ?
C18 P1 B1 109.0(2) . . ?
C1 N1 C2 111.0(3) . . ?
C1 N1 C4 125.9(4) . . ?
C2 N1 C4 123.0(4) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C7 126.0(4) . . ?
C3 N2 C7 123.0(3) . . ?
C8 N3 C11 112.8(4) . . ?
B1 N3 C8 121.8(4) . . ?
B1 N3 C11 125.4(4) . . ?
N1 C1 N2 105.3(4) . . ?
N1 C1 B1 128.3(4) . . ?
N2 C1 B1 126.3(4) . . ?
N1 C2 C5 122.4(4) . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 C5 131.3(4) . . ?
N2 C3 C6 122.6(4) . . ?
C2 C3 N2 106.4(4) . . ?
C2 C3 C6 131.0(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.3 . . ?
N3 C8 C9 110.9(4) . . ?
N3 C8 C10 114.1(4) . . ?
C9 C8 H8 106.3 . . ?
C9 C8 C10 112.3(5) . . ?
C10 C8 H8 106.3 . . ?
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 N3 114.6(4) . . ?
C13 C11 N3 117.6(5) . . ?
C13 C11 C12 121.6(5) . . ?
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 . . ?
C15 C14 P1 107.1(4) . . ?
C15 C14 C16 106.4(5) . . ?
C16 C14 P1 108.2(3) . . ?
C17 C14 P1 116.6(4) . . ?
C17 C14 C15 109.0(5) . . ?
C17 C14 C16 109.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 108.3(4) . . ?
C19 C18 C21 106.4(5) . . ?
C20 C18 P1 118.4(4) . . ?
C20 C18 C19 109.0(5) . . ?
C20 C18 C21 109.9(5) . . ?
C21 C18 P1 104.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 B1 P1 119.7(3) . . ?
N3 B1 C1 117.7(4) . . ?
C1 B1 P1 122.3(3) . . ?
O1 Al1 O2 108.8(4) . . ?
O1 Al1 O3 107.8(4) . . ?
O1 Al1 O4 112.2(4) . . ?
O2 Al1 O1A 114.7(17) . . ?
O3 Al1 O1A 120.9(16) . . ?
O3 Al1 O2 110.0(2) . . ?
O3 Al1 O4 107.4(2) . . ?
O4 Al1 O1A 91.2(17) . . ?
O4 Al1 O2 110.6(2) . . ?
C22 O1 Al1 173.2(9) . . ?
C22A O1A Al1 137(3) . . ?
C26 O2 Al1 155.4(3) . . ?
C30 O3 Al1 155.6(4) . . ?
C34 O4 Al1 156.2(4) . . ?
O1 C22 C23 105.7(8) . . ?
O1 C22 C24 107.2(7) . . ?
O1 C22 C25 109.1(8) . . ?
C24 C22 C23 110.4(6) . . ?
C24 C22 C25 114.1(7) . . ?
C25 C22 C23 110.0(6) . . ?
F1 C23 F2 113.4(8) . . ?
F1 C23 C22 110.3(7) . . ?
F2 C23 C22 103.2(7) . . ?
F3 C23 F1 105.8(8) . . ?
F3 C23 F2 111.7(8) . . ?
F3 C23 C22 112.6(6) . . ?
C23A C22A O1A 130(2) . . ?
C24A C22A O1A 108(2) . . ?
C24A C22A C23A 105.2(13) . . ?
C25A C22A O1A 99(2) . . ?
C25A C22A C23A 107.1(14) . . ?
C25A C22A C24A 106.6(14) . . ?
F1A C23A C22A 107(2) . . ?
F2A C23A F1A 111(3) . . ?
F2A C23A C22A 106(2) . . ?
F3A C23A F1A 97(2) . . ?
F3A C23A F2A 109(2) . . ?
F3A C23A C22A 126.2(17) . . ?
F4 C24 F5 106.1(8) . . ?
F4 C24 C22 112.3(7) . . ?
F5 C24 C22 110.8(7) . . ?
F6 C24 F4 106.3(8) . . ?
F6 C24 F5 105.2(9) . . ?
F6 C24 C22 115.5(7) . . ?
F4A C24A F5A 108(2) . . ?
F4A C24A F6A 107.9(19) . . ?
F4A C24A C22A 123.8(19) . . ?
F5A C24A C22A 100.6(17) . . ?
F6A C24A F5A 103(2) . . ?
F6A C24A C22A 111.6(16) . . ?
F7 C25 F8 105.4(9) . . ?
F7 C25 F9 108.4(9) . . ?
F7 C25 C22 112.1(8) . . ?
F8 C25 F9 115.4(10) . . ?
F8 C25 C22 110.4(7) . . ?
F9 C25 C22 105.3(7) . . ?
F7A C25A F8A 108(2) . . ?
F7A C25A F9A 111(2) . . ?
F7A C25A C22A 102(2) . . ?
F8A C25A C22A 119.9(17) . . ?
F9A C25A F8A 107.3(17) . . ?
F9A C25A C22A 108.8(18) . . ?
O2 C26 C27 114.1(4) . . ?
O2 C26 C27A 103.8(6) . . ?
O2 C26 C28 106.7(5) . . ?
O2 C26 C28A 112.1(6) . . ?
O2 C26 C29 108.1(5) . . ?
O2 C26 C29A 109.0(6) . . ?
C27 C26 C28 112.0(4) . . ?
C27 C26 C29 108.0(4) . . ?
C28 C26 C29 107.6(5) . . ?
C28A C26 C27A 104.4(6) . . ?
C29A C26 C27A 112.8(6) . . ?
C29A C26 C28A 114.3(6) . . ?
F10 C27 F11 107.1(6) . . ?
F10 C27 F12 107.5(6) . . ?
F10 C27 C26 113.1(5) . . ?
F11 C27 F12 105.9(7) . . ?
F11 C27 C26 110.2(5) . . ?
F12 C27 C26 112.6(5) . . ?
F10A C27A F11A 104.7(12) . . ?
F10A C27A C26 113.9(13) . . ?
F11A C27A C26 95.6(8) . . ?
F12A C27A F10A 103.5(14) . . ?
F12A C27A F11A 130.1(14) . . ?
F12A C27A C26 109.3(11) . . ?
F13 C28 C26 108.5(6) . . ?
F14 C28 F13 121.1(8) . . ?
F14 C28 C26 109.8(6) . . ?
F15 C28 F13 93.7(8) . . ?
F15 C28 F14 108.8(8) . . ?
F15 C28 C26 114.4(7) . . ?
F13A C28A C26 115.6(10) . . ?
F14A C28A F13A 112.6(11) . . ?
F14A C28A C26 105.8(9) . . ?
F15A C28A F13A 108.1(11) . . ?
F15A C28A F14A 99.3(10) . . ?
F15A C28A C26 114.4(10) . . ?
F16 C29 F17 112.9(7) . . ?
F16 C29 F18 106.4(7) . . ?
F16 C29 C26 112.6(6) . . ?
F17 C29 C26 100.0(6) . . ?
F18 C29 F17 115.1(7) . . ?
F18 C29 C26 110.0(6) . . ?
F16A C29A C26 115.1(9) . . ?
F17A C29A F16A 124.6(11) . . ?
F17A C29A F18A 102.6(11) . . ?
F17A C29A C26 110.8(10) . . ?
F18A C29A F16A 86.4(9) . . ?
F18A C29A C26 113.1(9) . . ?
O3 C30 C31 110.9(4) . . ?
O3 C30 C32 109.1(5) . . ?
O3 C30 C33 108.7(5) . . ?
C32 C30 C31 110.1(5) . . ?
C32 C30 C33 108.9(5) . . ?
C33 C30 C31 109.2(4) . . ?
F19 C31 C30 110.8(4) . . ?
F20 C31 F19 106.7(5) . . ?
F20 C31 C30 110.7(5) . . ?
F21 C31 F19 108.1(5) . . ?
F21 C31 F20 108.2(4) . . ?
F21 C31 C30 112.1(5) . . ?
F22 C32 C30 110.3(6) . . ?
F23 C32 F22 107.1(7) . . ?
F23 C32 C30 112.6(5) . . ?
F24 C32 F22 106.9(6) . . ?
F24 C32 F23 107.1(7) . . ?
F24 C32 C30 112.6(7) . . ?
F25 C33 F27 107.1(5) . . ?
F25 C33 C30 112.9(4) . . ?
F26 C33 F25 106.5(5) . . ?
F26 C33 F27 106.4(5) . . ?
F26 C33 C30 113.3(5) . . ?
F27 C33 C30 110.3(5) . . ?
O4 C34 C35 106.6(5) . . ?
O4 C34 C36 114.0(6) . . ?
O4 C34 C37 106.9(4) . . ?
O4 C34 C35A 130.8(9) . . ?
O4 C34 C36A 98.7(17) . . ?
O4 C34 C37A 115.7(9) . . ?
C35 C34 C37 107.3(5) . . ?
C36 C34 C35 108.6(5) . . ?
C36 C34 C37 113.1(5) . . ?
C35A C34 C36A 108.1(17) . . ?
C35A C34 C37A 102.5(12) . . ?
C36A C34 C37A 94.8(14) . . ?
F28 C35 F29 109.0(7) . . ?
F28 C35 F30 106.0(6) . . ?
F28 C35 C34 113.2(6) . . ?
F29 C35 F30 105.7(6) . . ?
F29 C35 C34 111.5(6) . . ?
F30 C35 C34 111.1(6) . . ?
F31 C36 F32 104.8(7) . . ?
F31 C36 F33 106.6(7) . . ?
F31 C36 C34 116.0(7) . . ?
F32 C36 C34 111.1(6) . . ?
F33 C36 F32 108.5(8) . . ?
F33 C36 C34 109.6(6) . . ?
F34 C37 C34 104.7(7) . . ?
F35 C37 F34 106.1(9) . . ?
F35 C37 C34 104.0(7) . . ?
F36 C37 F34 111.4(9) . . ?
F36 C37 F35 118.5(9) . . ?
F36 C37 C34 110.9(6) . . ?
F28A C35A C34 109.3(16) . . ?
F29A C35A C34 118.4(19) . . ?
F29A C35A F28A 109(2) . . ?
F29A C35A F30A 98(2) . . ?
F30A C35A C34 115.9(19) . . ?
F30A C35A F28A 105(2) . . ?
F31A C36A C34 109(2) . . ?
F31A C36A F32A 100.3(19) . . ?
F32A C36A C34 133(3) . . ?
F33A C36A C34 107(5) . . ?
F33A C36A F31A 102(2) . . ?
F33A C36A F32A 102(2) . . ?
F34A C37A C34 116.9(19) . . ?
F35A C37A C34 113.6(17) . . ?
F35A C37A F34A 106.5(19) . . ?
F35A C37A F36A 116(2) . . ?
F36A C37A C34 109.9(16) . . ?
F36A C37A F34A 92.0(16) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 P1 82.4(5) . . . . ?
N1 C1 B1 N3 -103.8(5) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
N1 C2 C3 C6 -178.6(4) . . . . ?
N2 C1 B1 P1 -91.7(5) . . . . ?
N2 C1 B1 N3 82.1(5) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C1 N1 C2 C5 -179.1(4) . . . . ?
C1 N2 C3 C2 0.0(5) . . . . ?
C1 N2 C3 C6 179.0(4) . . . . ?
C2 N1 C1 N2 0.3(5) . . . . ?
C2 N1 C1 B1 -174.7(4) . . . . ?
C3 N2 C1 N1 -0.2(4) . . . . ?
C3 N2 C1 B1 174.9(4) . . . . ?
C4 N1 C1 N2 -176.0(4) . . . . ?
C4 N1 C1 B1 9.0(7) . . . . ?
C4 N1 C2 C3 176.1(4) . . . . ?
C4 N1 C2 C5 -2.7(7) . . . . ?
C5 C2 C3 N2 178.8(5) . . . . ?
C5 C2 C3 C6 0.1(8) . . . . ?
C7 N2 C1 N1 176.6(4) . . . . ?
C7 N2 C1 B1 -8.2(7) . . . . ?
C7 N2 C3 C2 -176.9(4) . . . . ?
C7 N2 C3 C6 2.0(6) . . . . ?
C8 N3 C11 C12 -110.1(6) . . . . ?
C8 N3 C11 C13 97.3(7) . . . . ?
C8 N3 B1 P1 4.1(5) . . . . ?
C8 N3 B1 C1 -169.8(4) . . . . ?
C11 N3 C8 C9 -74.8(6) . . . . ?
C11 N3 C8 C10 53.2(6) . . . . ?
C11 N3 B1 P1 -176.1(3) . . . . ?
C11 N3 B1 C1 10.0(6) . . . . ?
C14 P1 C18 C19 -55.6(5) . . . . ?
C14 P1 C18 C20 69.1(5) . . . . ?
C14 P1 C18 C21 -168.5(4) . . . . ?
B1 P1 C18 C19 -173.3(4) . . . . ?
B1 P1 C18 C20 -48.6(5) . . . . ?
B1 P1 C18 C21 73.7(4) . . . . ?
B1 N3 C8 C9 105.0(5) . . . . ?
B1 N3 C8 C10 -127.0(5) . . . . ?
B1 N3 C11 C12 70.1(7) . . . . ?
B1 N3 C11 C13 -82.5(8) . . . . ?
Al1 O1A C22A C23A -16(6) . . . . ?
Al1 O1A C22A C24A 113(4) . . . . ?
Al1 O1A C22A C25A -136(4) . . . . ?
Al1 O2 C26 C27 -10.0(14) . . . . ?
Al1 O2 C26 C27A -59.7(13) . . . . ?
Al1 O2 C26 C28 -134.3(11) . . . . ?
Al1 O2 C26 C28A -171.8(11) . . . . ?
Al1 O2 C26 C29 110.2(12) . . . . ?
Al1 O2 C26 C29A 60.7(13) . . . . ?
Al1 O3 C30 C31 -3.9(14) . . . . ?
Al1 O3 C30 C32 -125.2(11) . . . . ?
Al1 O3 C30 C33 116.2(12) . . . . ?
Al1 O4 C34 C35 77.7(13) . . . . ?
Al1 O4 C34 C36 -42.0(14) . . . . ?
Al1 O4 C34 C37 -167.7(11) . . . . ?
Al1 O4 C34 C35A 82.1(18) . . . . ?
Al1 O4 C34 C36A -41.1(17) . . . . ?
Al1 O4 C34 C37A -140.8(15) . . . . ?
O1 Al1 O2 C26 99.2(12) . . . . ?
O1 Al1 O3 C30 89.7(12) . . . . ?
O1 Al1 O4 C34 90.6(13) . . . . ?
O1 C22 C23 F1 161.7(8) . . . . ?
O1 C22 C23 F2 40.2(9) . . . . ?
O1 C22 C23 F3 -80.4(9) . . . . ?
O1 C22 C24 F4 45.3(10) . . . . ?
O1 C22 C24 F5 -73.2(10) . . . . ?
O1 C22 C24 F6 167.4(10) . . . . ?
O1 C22 C25 F7 159.6(9) . . . . ?
O1 C22 C25 F8 -83.2(12) . . . . ?
O1 C22 C25 F9 42.0(10) . . . . ?
O1A Al1 O2 C26 122(2) . . . . ?
O1A Al1 O3 C30 71(2) . . . . ?
O1A Al1 O4 C34 86(2) . . . . ?
O1A C22A C23A F1A -176(3) . . . . ?
O1A C22A C23A F2A 66(4) . . . . ?
O1A C22A C23A F3A -64(4) . . . . ?
O1A C22A C24A F4A -2(3) . . . . ?
O1A C22A C24A F5A -122(3) . . . . ?
O1A C22A C24A F6A 130(3) . . . . ?
O1A C22A C25A F7A 86(3) . . . . ?
O1A C22A C25A F8A -32(3) . . . . ?
O1A C22A C25A F9A -156(2) . . . . ?
O2 Al1 O1A C22A -65(5) . . . . ?
O2 Al1 O3 C30 -151.8(12) . . . . ?
O2 Al1 O4 C34 -31.1(13) . . . . ?
O2 C26 C27 F10 79.3(7) . . . . ?
O2 C26 C27 F11 -40.6(7) . . . . ?
O2 C26 C27 F12 -158.6(6) . . . . ?
O2 C26 C27A F10A 44.1(12) . . . . ?
O2 C26 C27A F11A -64.7(9) . . . . ?
O2 C26 C27A F12A 159.3(12) . . . . ?
O2 C26 C28 F13 92.4(8) . . . . ?
O2 C26 C28 F14 -42.0(9) . . . . ?
O2 C26 C28 F15 -164.5(6) . . . . ?
O2 C26 C28A F13A 46.5(12) . . . . ?
O2 C26 C28A F14A -78.8(10) . . . . ?
O2 C26 C28A F15A 173.0(9) . . . . ?
O2 C26 C29 F16 74.4(8) . . . . ?
O2 C26 C29 F17 -45.7(5) . . . . ?
O2 C26 C29 F18 -167.1(6) . . . . ?
O2 C26 C29A F16A 73.4(10) . . . . ?
O2 C26 C29A F17A -74.8(11) . . . . ?
O2 C26 C29A F18A 170.6(9) . . . . ?
O3 Al1 O1A C22A 71(5) . . . . ?
O3 Al1 O2 C26 -18.7(13) . . . . ?
O3 Al1 O4 C34 -151.1(12) . . . . ?
O3 C30 C31 F19 75.6(6) . . . . ?
O3 C30 C31 F20 -42.6(6) . . . . ?
O3 C30 C31 F21 -163.5(5) . . . . ?
O3 C30 C32 F22 78.1(8) . . . . ?
O3 C30 C32 F23 -162.3(7) . . . . ?
O3 C30 C32 F24 -41.1(8) . . . . ?
O3 C30 C33 F25 -165.0(5) . . . . ?
O3 C30 C33 F26 73.8(6) . . . . ?
O3 C30 C33 F27 -45.3(6) . . . . ?
O4 Al1 O1A C22A -178(4) . . . . ?
O4 Al1 O2 C26 -137.1(11) . . . . ?
O4 Al1 O3 C30 -31.4(13) . . . . ?
O4 C34 C35 F28 161.6(6) . . . . ?
O4 C34 C35 F29 38.2(7) . . . . ?
O4 C34 C35 F30 -79.3(7) . . . . ?
O4 C34 C36 F31 157.3(6) . . . . ?
O4 C34 C36 F32 37.8(8) . . . . ?
O4 C34 C36 F33 -82.0(8) . . . . ?
O4 C34 C37 F34 163.3(8) . . . . ?
O4 C34 C37 F35 52.2(9) . . . . ?
O4 C34 C37 F36 -76.3(8) . . . . ?
O4 C34 C35A F28A 45(2) . . . . ?
O4 C34 C35A F29A 170.9(12) . . . . ?
O4 C34 C35A F30A -74(2) . . . . ?
O4 C34 C36A F31A 63(3) . . . . ?
O4 C34 C36A F32A -62(4) . . . . ?
O4 C34 C36A F33A 173(2) . . . . ?
O4 C34 C37A F34A 108.8(17) . . . . ?
O4 C34 C37A F35A -16(2) . . . . ?
O4 C34 C37A F36A -148.1(13) . . . . ?
C23 C22 C24 F4 159.9(8) . . . . ?
C23 C22 C24 F5 41.5(10) . . . . ?
C23 C22 C24 F6 -78.0(10) . . . . ?
C23 C22 C25 F7 44.0(10) . . . . ?
C23 C22 C25 F8 161.2(9) . . . . ?
C23 C22 C25 F9 -73.6(9) . . . . ?
C23A C22A C24A F4A 140(2) . . . . ?
C23A C22A C24A F5A 19(2) . . . . ?
C23A C22A C24A F6A -88.8(19) . . . . ?
C23A C22A C25A F7A -50(3) . . . . ?
C23A C22A C25A F8A -168.7(19) . . . . ?
C23A C22A C25A F9A 67(2) . . . . ?
C24 C22 C23 F1 46.1(9) . . . . ?
C24 C22 C23 F2 -75.3(8) . . . . ?
C24 C22 C23 F3 164.0(7) . . . . ?
C24 C22 C25 F7 -80.6(10) . . . . ?
C24 C22 C25 F8 36.6(12) . . . . ?
C24 C22 C25 F9 161.7(7) . . . . ?
C24A C22A C23A F1A 55(3) . . . . ?
C24A C22A C23A F2A -64(3) . . . . ?
C24A C22A C23A F3A 167(2) . . . . ?
C24A C22A C25A F7A -162(2) . . . . ?
C24A C22A C25A F8A 79(2) . . . . ?
C24A C22A C25A F9A -45(2) . . . . ?
C25 C22 C23 F1 -80.7(9) . . . . ?
C25 C22 C23 F2 157.9(8) . . . . ?
C25 C22 C23 F3 37.2(10) . . . . ?
C25 C22 C24 F4 -75.6(10) . . . . ?
C25 C22 C24 F5 166.0(8) . . . . ?
C25 C22 C24 F6 46.5(12) . . . . ?
C25A C22A C23A F1A -59(3) . . . . ?
C25A C22A C23A F2A -177(3) . . . . ?
C25A C22A C23A F3A 54(3) . . . . ?
C25A C22A C24A F4A -107(3) . . . . ?
C25A C22A C24A F5A 133(2) . . . . ?
C25A C22A C24A F6A 25(2) . . . . ?
C27 C26 C28 F13 -33.2(9) . . . . ?
C27 C26 C28 F14 -167.5(7) . . . . ?
C27 C26 C28 F15 69.9(8) . . . . ?
C27 C26 C29 F16 -161.6(6) . . . . ?
C27 C26 C29 F17 78.3(5) . . . . ?
C27 C26 C29 F18 -43.1(7) . . . . ?
C27A C26 C28A F13A -65.2(12) . . . . ?
C27A C26 C28A F14A 169.5(10) . . . . ?
C27A C26 C28A F15A 61.3(11) . . . . ?
C27A C26 C29A F16A -171.9(9) . . . . ?
C27A C26 C29A F17A 39.9(13) . . . . ?
C27A C26 C29A F18A -74.7(11) . . . . ?
C28 C26 C27 F10 -159.4(6) . . . . ?
C28 C26 C27 F11 80.8(7) . . . . ?
C28 C26 C27 F12 -37.2(8) . . . . ?
C28 C26 C29 F16 -40.5(8) . . . . ?
C28 C26 C29 F17 -160.5(5) . . . . ?
C28 C26 C29 F18 78.0(7) . . . . ?
C28A C26 C27A F10A 161.7(12) . . . . ?
C28A C26 C27A F11A 52.9(10) . . . . ?
C28A C26 C27A F12A -83.1(13) . . . . ?
C28A C26 C29A F16A -52.9(12) . . . . ?
C28A C26 C29A F17A 159.0(10) . . . . ?
C28A C26 C29A F18A 44.4(12) . . . . ?
C29 C26 C27 F10 -41.0(7) . . . . ?
C29 C26 C27 F11 -160.9(6) . . . . ?
C29 C26 C27 F12 81.1(7) . . . . ?
C29 C26 C28 F13 -151.8(7) . . . . ?
C29 C26 C28 F14 73.9(9) . . . . ?
C29 C26 C28 F15 -48.7(8) . . . . ?
C29A C26 C27A F10A -73.7(14) . . . . ?
C29A C26 C27A F11A 177.5(8) . . . . ?
C29A C26 C27A F12A 41.5(14) . . . . ?
C29A C26 C28A F13A 171.2(10) . . . . ?
C29A C26 C28A F14A 45.8(12) . . . . ?
C29A C26 C28A F15A -62.4(12) . . . . ?
C31 C30 C32 F22 -43.7(7) . . . . ?
C31 C30 C32 F23 75.9(8) . . . . ?
C31 C30 C32 F24 -162.9(5) . . . . ?
C31 C30 C33 F25 -44.0(6) . . . . ?
C31 C30 C33 F26 -165.1(4) . . . . ?
C31 C30 C33 F27 75.8(6) . . . . ?
C32 C30 C31 F19 -163.6(4) . . . . ?
C32 C30 C31 F20 78.2(5) . . . . ?
C32 C30 C31 F21 -42.8(6) . . . . ?
C32 C30 C33 F25 76.2(6) . . . . ?
C32 C30 C33 F26 -44.9(7) . . . . ?
C32 C30 C33 F27 -164.1(5) . . . . ?
C33 C30 C31 F19 -44.2(5) . . . . ?
C33 C30 C31 F20 -162.4(4) . . . . ?
C33 C30 C31 F21 76.7(6) . . . . ?
C33 C30 C32 F22 -163.3(6) . . . . ?
C33 C30 C32 F23 -43.7(9) . . . . ?
C33 C30 C32 F24 77.4(6) . . . . ?
C35 C34 C36 F31 38.7(8) . . . . ?
C35 C34 C36 F32 -80.8(7) . . . . ?
C35 C34 C36 F33 159.4(7) . . . . ?
C35 C34 C37 F34 -82.6(9) . . . . ?
C35 C34 C37 F35 166.2(7) . . . . ?
C35 C34 C37 F36 37.7(8) . . . . ?
C36 C34 C35 F28 -75.3(7) . . . . ?
C36 C34 C35 F29 161.4(6) . . . . ?
C36 C34 C35 F30 43.8(8) . . . . ?
C36 C34 C37 F34 37.1(10) . . . . ?
C36 C34 C37 F35 -74.1(8) . . . . ?
C36 C34 C37 F36 157.4(6) . . . . ?
C37 C34 C35 F28 47.3(7) . . . . ?
C37 C34 C35 F29 -76.0(7) . . . . ?
C37 C34 C35 F30 166.4(6) . . . . ?
C37 C34 C36 F31 -80.3(8) . . . . ?
C37 C34 C36 F32 160.2(6) . . . . ?
C37 C34 C36 F33 40.4(9) . . . . ?
C35A C34 C36A F31A -75(3) . . . . ?
C35A C34 C36A F32A 160(3) . . . . ?
C35A C34 C36A F33A 35(3) . . . . ?
C35A C34 C37A F34A -103.0(19) . . . . ?
C35A C34 C37A F35A 132(2) . . . . ?
C35A C34 C37A F36A 0.0(19) . . . . ?
C36A C34 C35A F28A 164.7(18) . . . . ?
C36A C34 C35A F29A -70(2) . . . . ?
C36A C34 C35A F30A 46(2) . . . . ?
C36A C34 C37A F34A 7(2) . . . . ?
C36A C34 C37A F35A -118(3) . . . . ?
C36A C34 C37A F36A 110(2) . . . . ?
C37A C34 C35A F28A -95.9(18) . . . . ?
C37A C34 C35A F29A 30(2) . . . . ?
C37A C34 C35A F30A 145.2(19) . . . . ?
C37A C34 C36A F31A -180(3) . . . . ?
C37A C34 C36A F32A 55(4) . . . . ?
C37A C34 C36A F33A -70(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 245.2 55.1 'C6 H14'
2 0.500 0.500 0.000 245.2 55.1 'C6 H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT220_1_WCA               
;
PROBLEM: NonSolvent Resd 1 F Ueq(max)/Ueq(min) Range 10.0 Ratio

RESPONSE: This warning is due to strong disorder of the
alkoxy groups in the anion which is hard to model properly. This 
affects mainly F type of atoms. Atom types cannot be wrong. 
;
_vrf_PLAT242_1_WCA               
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Al1 Check

RESPONSE: This warning is due to strong disorder of the
alkoxy groups in the anion. Since Al atom is not disordered its
ellipsoid seems too small as compared to neighbors. 
;


# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_Br_2
_database_code_depnum_ccdc_archive 'CCDC 2367524'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H52 B2 N6 O 2+, 2(C H2 Cl2), 2(Br -)'
_chemical_formula_sum            'C28 H56 B2 Br2 Cl4 N6 O'
_chemical_formula_weight         816.02
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4236(5)
_cell_length_b                   12.6085(7)
_cell_length_c                   16.8265(11)
_cell_angle_alpha                89.856(5)
_cell_angle_beta                 82.239(5)
_cell_angle_gamma                86.530(5)
_cell_volume                     1977.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24503
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17723
_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         25.500
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      120.15
_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_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5163
_reflns_number_total             7377
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.189
_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)+16.6887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_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:
 C8(H8), C11(H11), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.3213(5) 0.6697(3) 0.2022(3) 0.0219(10) Uani 1 1 d . . . . .
N1 N 0.4186(6) 0.8840(4) 0.3207(3) 0.0198(12) Uani 1 1 d . . . . .
N2 N 0.2638(6) 0.9345(4) 0.2433(3) 0.0198(12) Uani 1 1 d . . . . .
N3 N 0.5271(6) 0.7606(4) 0.1412(3) 0.0197(12) Uani 1 1 d . . . . .
N4 N 0.2993(6) 0.6491(4) 0.4052(3) 0.0217(12) Uani 1 1 d . . . . .
N5 N 0.1234(6) 0.7587(4) 0.3870(3) 0.0217(12) Uani 1 1 d . . . . .
N6 N 0.1167(6) 0.5654(4) 0.2483(3) 0.0239(13) Uani 1 1 d . . . . .
C1 C 0.3628(7) 0.8559(5) 0.2551(4) 0.0199(14) Uani 1 1 d . . . . .
C2 C 0.3559(7) 0.9809(5) 0.3506(4) 0.0213(15) Uani 1 1 d . . . . .
C3 C 0.2585(7) 1.0133(5) 0.3019(4) 0.0230(15) Uani 1 1 d . . . . .
C4 C 0.5384(7) 0.8260(6) 0.3521(4) 0.0265(16) Uani 1 1 d . . . . .
H4A H 0.557751 0.756873 0.325074 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.513531 0.815290 0.409903 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.624023 0.867066 0.342357 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.3980(8) 1.0311(6) 0.4235(4) 0.0286(16) Uani 1 1 d . . . . .
H5A H 0.372942 0.985870 0.470126 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.346974 1.100976 0.432508 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.501665 1.039369 0.415699 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.1624(8) 1.1119(5) 0.3016(5) 0.0281(17) Uani 1 1 d . . . . .
H6A H 0.178954 1.145750 0.248990 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.183135 1.161032 0.343016 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.062117 1.093542 0.312728 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.1784(8) 0.9400(6) 0.1774(4) 0.0271(16) Uani 1 1 d . . . . .
H7A H 0.212067 0.995812 0.140157 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.077408 0.956331 0.198562 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.188296 0.871522 0.149155 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.6161(7) 0.8555(5) 0.1336(4) 0.0238(15) Uani 1 1 d . . . . .
H8 H 0.578727 0.903344 0.179996 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7733(8) 0.8280(6) 0.1399(5) 0.0351(19) Uani 1 1 d . . . . .
H9A H 0.781270 0.785378 0.188026 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.822898 0.893626 0.143382 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.817095 0.787424 0.092338 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.5951(9) 0.9175(6) 0.0581(5) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.638996 0.876227 0.010857 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.640472 0.985328 0.059051 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.492270 0.931009 0.055572 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.5764(7) 0.6776(6) 0.0780(4) 0.0261(16) Uani 1 1 d . . . . .
H11 H 0.661428 0.704898 0.043747 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4635(8) 0.6633(6) 0.0237(5) 0.0325(18) Uani 1 1 d . . . . .
H12A H 0.382212 0.628960 0.053537 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.504573 0.618711 -0.022327 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.430373 0.732807 0.004715 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.6278(8) 0.5751(5) 0.1155(5) 0.0314(17) Uani 1 1 d . . . . .
H13A H 0.709471 0.588364 0.143699 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.657335 0.521625 0.073392 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.549709 0.549131 0.153614 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.2122(7) 0.6810(5) 0.3509(4) 0.0190(14) Uani 1 1 d . . . . .
C15 C 0.2610(7) 0.7065(6) 0.4763(4) 0.0269(16) Uani 1 1 d . . . . .
C16 C 0.1512(7) 0.7759(6) 0.4642(4) 0.0265(16) Uani 1 1 d . . . . .
C17 C 0.4095(8) 0.5623(5) 0.3938(5) 0.0295(17) Uani 1 1 d . . . . .
H17A H 0.375282 0.500115 0.423909 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.496882 0.584239 0.413139 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.430596 0.544177 0.336636 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.3342(9) 0.6863(8) 0.5487(5) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.313147 0.615652 0.569865 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.299437 0.740208 0.589720 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.438012 0.689776 0.533977 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.0694(9) 0.8590(8) 0.5162(5) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.078729 0.928213 0.489967 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.107135 0.860903 0.567631 0.072 Uiso 1 1 calc GR . . . .
H19C H -0.032025 0.843122 0.525465 0.072 Uiso 1 1 calc GR . . . .
C20 C 0.0013(7) 0.8118(6) 0.3524(4) 0.0259(16) Uani 1 1 d . . . . .
H20A H 0.006873 0.791554 0.295876 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.005406 0.889063 0.356742 0.039 Uiso 1 1 calc GR . . . .
H20C H -0.089084 0.790035 0.381886 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.1099(7) 0.5164(6) 0.1682(5) 0.0285(17) Uani 1 1 d . . . . .
H21 H 0.028894 0.468060 0.175744 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0717(8) 0.6000(6) 0.1081(5) 0.0323(18) Uani 1 1 d . . . . .
H22A H -0.018053 0.639485 0.129532 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.059631 0.565285 0.057561 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.148740 0.649166 0.098333 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.2438(8) 0.4474(6) 0.1398(5) 0.0365(19) Uani 1 1 d . . . . .
H23A H 0.327762 0.490200 0.136568 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.236673 0.418126 0.086652 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.253740 0.389144 0.177661 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.0096(8) 0.5273(6) 0.3148(5) 0.0306(17) Uani 1 1 d . . . . .
H24 H 0.022634 0.566364 0.364757 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0373(9) 0.4090(6) 0.3301(5) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.008539 0.367813 0.286262 0.063 Uiso 1 1 calc GR . . . .
H25B H -0.018506 0.389665 0.380905 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.139691 0.393622 0.332897 0.063 Uiso 1 1 calc GR . . . .
C26 C -0.1441(8) 0.5527(6) 0.2986(5) 0.0327(18) Uani 1 1 d . . . . .
H26A H -0.154008 0.626234 0.280131 0.049 Uiso 1 1 calc GR . . . .
H26B H -0.210140 0.543942 0.348088 0.049 Uiso 1 1 calc GR . . . .
H26C H -0.166809 0.504375 0.257279 0.049 Uiso 1 1 calc GR . . . .
B1 B 0.4085(8) 0.7555(6) 0.1979(5) 0.0195(16) Uani 1 1 d . . . . .
B2 B 0.2153(8) 0.6371(6) 0.2630(5) 0.0220(17) Uani 1 1 d . . . . .
Cl1 Cl 0.4698(2) 0.17490(17) 0.16820(13) 0.0426(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5900(2) 0.34975(16) 0.24529(14) 0.0458(5) Uani 1 1 d . . . . .
C27 C 0.5035(9) 0.2290(6) 0.2603(5) 0.0353(19) Uani 1 1 d . . . . .
H27A H 0.564645 0.177277 0.286932 0.042 Uiso 1 1 calc R . . . .
H27B H 0.411599 0.241915 0.296046 0.042 Uiso 1 1 calc R . . . .
Cl3 Cl 0.8789(5) 0.1172(3) 0.02228(18) 0.1183(17) Uani 1 1 d . . . . .
Cl4 Cl 1.0295(4) 0.2500(3) 0.11050(19) 0.1002(13) Uani 1 1 d . . . . .
C28 C 0.8664(10) 0.1948(8) 0.1072(5) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.842143 0.151028 0.155494 0.063 Uiso 1 1 calc R . . . .
H28B H 0.789691 0.251835 0.106235 0.063 Uiso 1 1 calc R . . . .
Br1 Br 0.78333(8) 0.04096(6) 0.29234(5) 0.0339(2) Uani 1 1 d . . . . .
Br2 Br 0.73690(8) 0.68550(7) 0.50482(5) 0.0365(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 B1 1.393(8) . ?
O1 B2 1.408(9) . ?
N1 C1 1.342(8) . ?
N1 C2 1.389(8) . ?
N1 C4 1.466(8) . ?
N2 C1 1.352(8) . ?
N2 C3 1.396(8) . ?
N2 C7 1.455(8) . ?
N3 C8 1.498(8) . ?
N3 C11 1.502(8) . ?
N3 B1 1.373(9) . ?
N4 C14 1.353(8) . ?
N4 C15 1.394(9) . ?
N4 C17 1.457(9) . ?
N5 C14 1.340(8) . ?
N5 C16 1.380(9) . ?
N5 C20 1.482(8) . ?
N6 C21 1.495(9) . ?
N6 C24 1.501(9) . ?
N6 B2 1.381(10) . ?
C1 B1 1.594(10) . ?
C2 C3 1.355(10) . ?
C2 C5 1.493(9) . ?
C3 C6 1.493(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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(10) . ?
C8 C10 1.520(10) . ?
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 H11 1.0000 . ?
C11 C12 1.512(10) . ?
C11 C13 1.519(10) . ?
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 B2 1.578(10) . ?
C15 C16 1.350(10) . ?
C15 C18 1.492(10) . ?
C16 C19 1.478(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.521(10) . ?
C21 C23 1.511(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(11) . ?
C24 C26 1.524(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C27 1.770(8) . ?
Cl2 C27 1.772(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl3 C28 1.721(9) . ?
Cl4 C28 1.732(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
B1 O1 B2 131.5(6) . . ?
C1 N1 C2 110.6(5) . . ?
C1 N1 C4 124.8(6) . . ?
C2 N1 C4 124.4(6) . . ?
C1 N2 C3 110.4(6) . . ?
C1 N2 C7 125.6(6) . . ?
C3 N2 C7 124.0(6) . . ?
C8 N3 C11 112.9(5) . . ?
B1 N3 C8 122.0(6) . . ?
B1 N3 C11 124.9(6) . . ?
C14 N4 C15 109.8(6) . . ?
C14 N4 C17 125.4(6) . . ?
C15 N4 C17 124.6(6) . . ?
C14 N5 C16 111.0(6) . . ?
C14 N5 C20 124.9(6) . . ?
C16 N5 C20 123.8(6) . . ?
C21 N6 C24 114.6(5) . . ?
B2 N6 C21 124.3(6) . . ?
B2 N6 C24 121.0(6) . . ?
N1 C1 N2 105.9(6) . . ?
N1 C1 B1 128.3(6) . . ?
N2 C1 B1 125.8(6) . . ?
N1 C2 C5 121.9(6) . . ?
C3 C2 N1 106.9(6) . . ?
C3 C2 C5 131.1(6) . . ?
N2 C3 C6 121.9(6) . . ?
C2 C3 N2 106.2(6) . . ?
C2 C3 C6 131.9(6) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.6 . . ?
N3 C8 C9 113.0(5) . . ?
N3 C8 C10 111.0(6) . . ?
C9 C8 H8 106.6 . . ?
C9 C8 C10 112.4(6) . . ?
C10 C8 H8 106.6 . . ?
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 . . ?
N3 C11 H11 106.8 . . ?
N3 C11 C12 111.4(6) . . ?
N3 C11 C13 110.8(6) . . ?
C12 C11 H11 106.8 . . ?
C12 C11 C13 113.8(6) . . ?
C13 C11 H11 106.8 . . ?
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 . . ?
N4 C14 B2 127.3(6) . . ?
N5 C14 N4 105.8(6) . . ?
N5 C14 B2 126.9(6) . . ?
N4 C15 C18 122.4(7) . . ?
C16 C15 N4 106.8(6) . . ?
C16 C15 C18 130.8(7) . . ?
N5 C16 C19 121.5(7) . . ?
C15 C16 N5 106.6(6) . . ?
C15 C16 C19 131.8(7) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21 106.5 . . ?
N6 C21 C22 111.1(6) . . ?
N6 C21 C23 111.7(6) . . ?
C22 C21 H21 106.5 . . ?
C23 C21 H21 106.5 . . ?
C23 C21 C22 114.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24 107.5 . . ?
N6 C24 C25 111.1(6) . . ?
N6 C24 C26 111.6(6) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 111.4(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 B1 C1 119.5(6) . . ?
N3 B1 O1 122.0(6) . . ?
N3 B1 C1 118.3(6) . . ?
O1 B2 C14 119.0(6) . . ?
N6 B2 O1 121.9(7) . . ?
N6 B2 C14 119.0(6) . . ?
Cl1 C27 Cl2 111.2(4) . . ?
Cl1 C27 H27A 109.4 . . ?
Cl1 C27 H27B 109.4 . . ?
Cl2 C27 H27A 109.4 . . ?
Cl2 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
Cl3 C28 Cl4 108.9(5) . . ?
Cl3 C28 H28A 109.9 . . ?
Cl3 C28 H28B 109.9 . . ?
Cl4 C28 H28A 109.9 . . ?
Cl4 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 B1 O1 105.2(8) . . . . ?
N1 C1 B1 N3 -80.0(9) . . . . ?
N1 C2 C3 N2 0.3(7) . . . . ?
N1 C2 C3 C6 -177.5(7) . . . . ?
N2 C1 B1 O1 -79.3(9) . . . . ?
N2 C1 B1 N3 95.5(8) . . . . ?
N4 C14 B2 O1 -77.4(9) . . . . ?
N4 C14 B2 N6 100.7(8) . . . . ?
N4 C15 C16 N5 0.8(8) . . . . ?
N4 C15 C16 C19 -177.8(8) . . . . ?
N5 C14 B2 O1 101.8(8) . . . . ?
N5 C14 B2 N6 -80.2(9) . . . . ?
C1 N1 C2 C3 0.1(7) . . . . ?
C1 N1 C2 C5 -180.0(6) . . . . ?
C1 N2 C3 C2 -0.6(7) . . . . ?
C1 N2 C3 C6 177.5(6) . . . . ?
C2 N1 C1 N2 -0.4(7) . . . . ?
C2 N1 C1 B1 175.8(6) . . . . ?
C3 N2 C1 N1 0.6(7) . . . . ?
C3 N2 C1 B1 -175.7(6) . . . . ?
C4 N1 C1 N2 -175.0(6) . . . . ?
C4 N1 C1 B1 1.2(10) . . . . ?
C4 N1 C2 C3 174.6(6) . . . . ?
C4 N1 C2 C5 -5.4(10) . . . . ?
C5 C2 C3 N2 -179.6(7) . . . . ?
C5 C2 C3 C6 2.5(13) . . . . ?
C7 N2 C1 N1 178.0(6) . . . . ?
C7 N2 C1 B1 1.7(10) . . . . ?
C7 N2 C3 C2 -178.0(6) . . . . ?
C7 N2 C3 C6 0.1(10) . . . . ?
C8 N3 C11 C12 -115.7(6) . . . . ?
C8 N3 C11 C13 116.5(6) . . . . ?
C8 N3 B1 O1 176.5(6) . . . . ?
C8 N3 B1 C1 1.8(10) . . . . ?
C11 N3 C8 C9 -59.7(8) . . . . ?
C11 N3 C8 C10 67.6(7) . . . . ?
C11 N3 B1 O1 0.7(11) . . . . ?
C11 N3 B1 C1 -174.0(6) . . . . ?
C14 N4 C15 C16 -1.4(8) . . . . ?
C14 N4 C15 C18 177.7(6) . . . . ?
C14 N5 C16 C15 0.1(8) . . . . ?
C14 N5 C16 C19 178.9(7) . . . . ?
C15 N4 C14 N5 1.4(7) . . . . ?
C15 N4 C14 B2 -179.3(6) . . . . ?
C16 N5 C14 N4 -0.9(7) . . . . ?
C16 N5 C14 B2 179.8(6) . . . . ?
C17 N4 C14 N5 177.0(6) . . . . ?
C17 N4 C14 B2 -3.7(10) . . . . ?
C17 N4 C15 C16 -177.1(6) . . . . ?
C17 N4 C15 C18 2.0(10) . . . . ?
C18 C15 C16 N5 -178.2(7) . . . . ?
C18 C15 C16 C19 3.2(14) . . . . ?
C20 N5 C14 N4 -174.8(6) . . . . ?
C20 N5 C14 B2 5.9(10) . . . . ?
C20 N5 C16 C15 174.0(6) . . . . ?
C20 N5 C16 C19 -7.1(10) . . . . ?
C21 N6 C24 C25 63.9(8) . . . . ?
C21 N6 C24 C26 -61.1(8) . . . . ?
C21 N6 B2 O1 -0.8(10) . . . . ?
C21 N6 B2 C14 -178.8(6) . . . . ?
C24 N6 C21 C22 117.7(6) . . . . ?
C24 N6 C21 C23 -113.7(7) . . . . ?
C24 N6 B2 O1 176.7(6) . . . . ?
C24 N6 B2 C14 -1.3(10) . . . . ?
B1 O1 B2 N6 163.6(7) . . . . ?
B1 O1 B2 C14 -18.4(10) . . . . ?
B1 N3 C8 C9 124.0(7) . . . . ?
B1 N3 C8 C10 -108.6(7) . . . . ?
B1 N3 C11 C12 60.4(9) . . . . ?
B1 N3 C11 C13 -67.4(8) . . . . ?
B2 O1 B1 N3 165.1(7) . . . . ?
B2 O1 B1 C1 -20.3(11) . . . . ?
B2 N6 C21 C22 -64.6(8) . . . . ?
B2 N6 C21 C23 63.9(9) . . . . ?
B2 N6 C24 C25 -113.9(7) . . . . ?
B2 N6 C24 C26 121.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_Br
_database_code_depnum_ccdc_archive 'CCDC 2367525'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H44 B N3 O P +, C6 H4 F2, Br - '
_chemical_formula_sum            'C27 H48 B Br F2 N3 O P'
_chemical_formula_weight         590.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6429(2)
_cell_length_b                   16.5905(5)
_cell_length_c                   18.1520(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3205.12(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75123
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40069
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7952
_reflns_number_total             8655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 3250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         8655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.146
_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)+(0.0428P)²+3.1077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.55048(4) 0.30975(2) 0.90644(2) 0.03250(10) Uani 1 1 d . . . . .
P1 P 0.47808(10) 0.29477(6) 0.31439(5) 0.0281(2) Uani 1 1 d . . . . .
O1 O 0.4978(3) 0.37794(15) 0.26403(14) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.4572(3) 0.26467(17) 0.10140(17) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.6404(3) 0.24538(18) 0.14957(17) 0.0231(6) Uani 1 1 d . . . . .
N3 N 0.5422(3) 0.45355(17) 0.15316(17) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.5437(3) 0.29765(19) 0.14624(18) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.4983(4) 0.1900(2) 0.07732(18) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.6133(4) 0.1776(2) 0.10715(19) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.3439(4) 0.3049(3) 0.0741(2) 0.0309(8) Uani 1 1 d . . . . .
H4A H 0.331311 0.355394 0.101138 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.271061 0.269654 0.081545 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.353492 0.316500 0.021514 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.4194(4) 0.1399(3) 0.0271(2) 0.0349(9) Uani 1 1 d . . . . .
H5A H 0.334663 0.134706 0.047781 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.457058 0.086261 0.022047 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.414567 0.165695 -0.021325 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.7030(4) 0.1086(2) 0.1001(2) 0.0296(8) Uani 1 1 d . . . . .
H6A H 0.787159 0.129190 0.089065 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.675309 0.072951 0.060258 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.705104 0.078388 0.146530 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.7562(4) 0.2576(2) 0.1910(2) 0.0304(8) Uani 1 1 d . . . . .
H7A H 0.762697 0.314248 0.205758 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.828349 0.243250 0.160148 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.755394 0.223397 0.235072 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.5226(4) 0.5336(2) 0.1882(2) 0.0271(7) Uani 1 1 d . . . . .
H8 H 0.546767 0.574659 0.150512 0.033 Uiso 1 1 calc R . . . .
C9 C 0.3845(4) 0.5477(3) 0.2048(3) 0.0402(10) Uani 1 1 d . . . . .
H9A H 0.335773 0.543209 0.159210 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.373553 0.601698 0.225726 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.355148 0.507288 0.240239 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.6058(5) 0.5486(3) 0.2541(3) 0.0438(11) Uani 1 1 d . . . . .
H10A H 0.585435 0.509806 0.293062 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.592106 0.603468 0.272344 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.694031 0.542175 0.239739 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.5793(4) 0.4563(2) 0.0743(2) 0.0323(9) Uani 1 1 d . . . . .
H11 H 0.581930 0.399383 0.056155 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4851(6) 0.5015(3) 0.0262(3) 0.0455(12) Uani 1 1 d . . . . .
H12A H 0.399785 0.483591 0.038193 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.502686 0.490480 -0.025783 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.492402 0.559524 0.035488 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.7114(5) 0.4908(3) 0.0656(3) 0.0469(13) Uani 1 1 d . . . . .
H13A H 0.712744 0.546505 0.083658 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.735341 0.489940 0.013484 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.770833 0.458272 0.094119 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.5655(5) 0.3257(3) 0.3995(3) 0.0444(11) Uani 1 1 d . . . . .
C15 C 0.7021(6) 0.3358(5) 0.3761(4) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.732123 0.285609 0.353730 0.110 Uiso 1 1 calc GR . . . .
H15B H 0.753536 0.348620 0.419292 0.110 Uiso 1 1 calc GR . . . .
H15C H 0.708404 0.379693 0.340135 0.110 Uiso 1 1 calc GR . . . .
C16 C 0.5549(14) 0.2564(6) 0.4539(5) 0.146(6) Uani 1 1 d . . . . .
H16A H 0.469281 0.254392 0.473706 0.219 Uiso 1 1 calc GR . . . .
H16B H 0.614577 0.264663 0.494376 0.219 Uiso 1 1 calc GR . . . .
H16C H 0.574030 0.205593 0.428856 0.219 Uiso 1 1 calc GR . . . .
C17 C 0.5249(6) 0.4035(5) 0.4366(4) 0.072(2) Uani 1 1 d . . . . .
H17A H 0.524051 0.447195 0.400337 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.583959 0.416716 0.476251 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.440469 0.396705 0.457273 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.3043(4) 0.2988(3) 0.3308(2) 0.0314(8) Uani 1 1 d . . . . .
C19 C 0.2656(6) 0.2222(4) 0.3736(4) 0.0631(18) Uani 1 1 d . . . . .
H19A H 0.295104 0.174381 0.347002 0.095 Uiso 1 1 calc GR . . . .
H19B H 0.173921 0.220258 0.378083 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.303390 0.223296 0.422833 0.095 Uiso 1 1 calc GR . . . .
C20 C 0.2492(6) 0.3732(3) 0.3664(3) 0.0512(13) Uani 1 1 d . . . . .
H20A H 0.275710 0.375787 0.418102 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.157317 0.370772 0.363944 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.278933 0.421313 0.340399 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.2471(4) 0.2900(4) 0.2539(3) 0.0466(12) Uani 1 1 d . . . . .
H21A H 0.254984 0.341182 0.227266 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.158064 0.275706 0.258284 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.291560 0.247620 0.226861 0.070 Uiso 1 1 calc GR . . . .
B1 B 0.5283(4) 0.3807(2) 0.1904(2) 0.0236(7) Uani 1 1 d . . . . .
F1 F 0.4027(4) 0.3627(2) 0.6310(2) 0.0671(10) Uani 1 1 d . . . . .
F2 F 0.3716(4) 0.5073(2) 0.56709(18) 0.0609(9) Uani 1 1 d . . . . .
C22 C 0.4440(5) 0.4288(3) 0.6666(3) 0.0471(11) Uani 1 1 d . . . . .
C23 C 0.4286(5) 0.5032(3) 0.6339(3) 0.0452(11) Uani 1 1 d . . . . .
C24 C 0.4681(5) 0.5730(3) 0.6686(3) 0.0473(12) Uani 1 1 d . . . . .
H24 H 0.458512 0.623999 0.645509 0.057 Uiso 1 1 calc R . . . .
C25 C 0.5219(5) 0.5665(4) 0.7374(3) 0.0527(13) Uani 1 1 d . . . . .
H25 H 0.549620 0.613612 0.762410 0.063 Uiso 1 1 calc R . . . .
C26 C 0.5357(5) 0.4918(4) 0.7702(3) 0.0534(13) Uani 1 1 d . . . . .
H26 H 0.572010 0.488194 0.817913 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4975(5) 0.4227(3) 0.7348(3) 0.0490(13) Uani 1 1 d . . . . .
H27 H 0.508228 0.371478 0.757400 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.668(3) . ?
P1 C14 1.876(4) . ?
P1 C18 1.875(4) . ?
O1 B1 1.376(5) . ?
N1 C1 1.346(5) . ?
N1 C2 1.384(5) . ?
N1 C4 1.464(5) . ?
N2 C1 1.347(4) . ?
N2 C3 1.393(4) . ?
N2 C7 1.458(5) . ?
N3 C8 1.487(4) . ?
N3 C11 1.487(5) . ?
N3 B1 1.393(5) . ?
C1 B1 1.603(5) . ?
C2 C3 1.354(5) . ?
C2 C5 1.493(5) . ?
C3 C6 1.496(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 1.518(6) . ?
C8 C10 1.509(6) . ?
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 H11 1.0000 . ?
C11 C12 1.525(7) . ?
C11 C13 1.526(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 C15 1.524(9) . ?
C14 C16 1.519(8) . ?
C14 C17 1.518(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C19 1.546(6) . ?
C18 C20 1.511(6) . ?
C18 C21 1.531(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
F1 C22 1.347(7) . ?
F2 C23 1.358(6) . ?
C22 C23 1.379(7) . ?
C22 C27 1.366(8) . ?
C23 C24 1.383(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(9) . ?
C27 H27 0.9500 . ?

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
O1 P1 C14 99.38(18) . . ?
O1 P1 C18 100.44(17) . . ?
C18 P1 C14 110.4(2) . . ?
B1 O1 P1 126.1(2) . . ?
C1 N1 C2 109.8(3) . . ?
C1 N1 C4 125.7(3) . . ?
C2 N1 C4 124.2(3) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C7 125.4(3) . . ?
C3 N2 C7 124.9(3) . . ?
C11 N3 C8 115.0(3) . . ?
B1 N3 C8 123.5(3) . . ?
B1 N3 C11 121.5(3) . . ?
N1 C1 N2 106.8(3) . . ?
N1 C1 B1 125.6(3) . . ?
N2 C1 B1 127.5(3) . . ?
N1 C2 C5 120.9(4) . . ?
C3 C2 N1 107.2(3) . . ?
C3 C2 C5 131.9(4) . . ?
N2 C3 C6 122.2(3) . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 C6 131.2(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.2 . . ?
N3 C8 C9 111.0(3) . . ?
N3 C8 C10 113.9(3) . . ?
C9 C8 H8 106.2 . . ?
C10 C8 H8 106.2 . . ?
C10 C8 C9 112.7(4) . . ?
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 . . ?
N3 C11 H11 107.2 . . ?
N3 C11 C12 113.0(3) . . ?
N3 C11 C13 110.8(4) . . ?
C12 C11 H11 107.2 . . ?
C12 C11 C13 111.2(4) . . ?
C13 C11 H11 107.2 . . ?
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 . . ?
C15 C14 P1 105.9(4) . . ?
C16 C14 P1 107.0(4) . . ?
C16 C14 C15 109.6(7) . . ?
C17 C14 P1 117.2(4) . . ?
C17 C14 C15 107.6(5) . . ?
C17 C14 C16 109.5(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 108.2(3) . . ?
C20 C18 P1 118.7(4) . . ?
C20 C18 C19 110.7(4) . . ?
C20 C18 C21 108.3(4) . . ?
C21 C18 P1 104.1(3) . . ?
C21 C18 C19 105.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 B1 N3 121.7(3) . . ?
O1 B1 C1 118.8(3) . . ?
N3 B1 C1 119.5(3) . . ?
F1 C22 C23 118.9(5) . . ?
F1 C22 C27 120.7(5) . . ?
C27 C22 C23 120.4(5) . . ?
F2 C23 C22 118.9(5) . . ?
F2 C23 C24 120.0(5) . . ?
C22 C23 C24 121.1(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 119.0(5) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT094_4_Br                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.22 Report

RESPONSE: This warning is likely due to formation of a solid solution.
The other (not oxidized) compound contains B-PBu2 group instead of B-O-PBu2,
which gives this alert. Population of the second compound in the 
solid state is below 20%. The compound is visible in NMR.   
;
_vrf_PLAT220_4_Br                
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.5 Ratio

RESPONSE: This warning is due to strong disorder of the
alkoxy groups in the anion.  
;


# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_WCA
_database_code_depnum_ccdc_archive 'CCDC 2367526'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 Al F36 O4 -, C17 H26 B F9 N3 O +'
_chemical_formula_sum            'C33 H26 Al B F45 N3 O5'
_chemical_formula_weight         1437.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7476(19)
_cell_length_b                   15.641(3)
_cell_length_c                   15.787(4)
_cell_angle_alpha                75.250(17)
_cell_angle_beta                 81.060(17)
_cell_angle_gamma                84.851(15)
_cell_volume                     2531.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.363
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_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_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8449
_reflns_number_total             13620
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         13620
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.042
_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)+(0.0257P)²+3.2582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_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
 F30-C24 \\sim F31-C24 \\sim F32-C24
 with sigma of 0.02
 F30A-C24A \\sim F31A-C24A \\sim F32A-C24A
 with sigma of 0.02
 C24-C22 \\sim C24A-C22
 with sigma of 0.02
3. Others
 Sof(C25A)=Sof(F29A)=Sof(F28A)=Sof(F27A)=1-FVAR(1)
 Sof(F27)=Sof(F28)=Sof(F29)=Sof(C25)=FVAR(1)
 Sof(C23A)=Sof(F35A)=Sof(F33A)=Sof(F34A)=1-FVAR(2)
 Sof(F33)=Sof(F34)=Sof(F35)=Sof(C23)=FVAR(2)
 Sof(C24A)=Sof(F31A)=Sof(F32A)=Sof(F30A)=1-FVAR(3)
 Sof(F30)=Sof(F31)=Sof(F32)=Sof(C24)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Al1 Al 0.58287(7) 0.69239(5) 0.70955(5) 0.01427(15) Uani 1 1 d . . . . .
F90 F 0.34262(17) 0.55945(11) 0.82168(11) 0.0379(4) Uani 1 1 d . . . . .
F10 F 0.32005(16) 0.68375(11) 0.57494(12) 0.0394(4) Uani 1 1 d . . . . .
F11 F 0.36066(16) 0.76260(11) 0.44220(11) 0.0360(4) Uani 1 1 d . . . . .
F12 F 0.49689(16) 0.66230(10) 0.49705(11) 0.0319(4) Uani 1 1 d . . . . .
F13 F 0.63714(15) 0.89214(10) 0.50785(10) 0.0310(4) Uani 1 1 d . . . . .
F14 F 0.59076(15) 0.83418(10) 0.40716(9) 0.0285(4) Uani 1 1 d . . . . .
F15 F 0.68732(14) 0.75547(10) 0.51236(10) 0.0259(3) Uani 1 1 d . . . . .
F16 F 0.41317(16) 0.92614(10) 0.59746(10) 0.0307(4) Uani 1 1 d . . . . .
F17 F 0.37950(16) 0.92625(10) 0.46643(10) 0.0331(4) Uani 1 1 d . . . . .
F18 F 0.26226(15) 0.85329(11) 0.58036(11) 0.0359(4) Uani 1 1 d . . . . .
F19 F 0.52428(15) 0.66125(12) 0.98221(10) 0.0332(4) Uani 1 1 d . . . . .
F20 F 0.43789(17) 0.79139(11) 0.94096(11) 0.0371(4) Uani 1 1 d . . . . .
F21 F 0.32668(15) 0.68503(12) 1.02190(10) 0.0362(4) Uani 1 1 d . . . . .
F22 F 0.40517(17) 0.53163(11) 0.94859(11) 0.0397(4) Uani 1 1 d . . . . .
F23 F 0.21851(16) 0.58959(12) 0.93254(12) 0.0403(4) Uani 1 1 d . . . . .
F24 F 0.19844(15) 0.76982(12) 0.88766(11) 0.0384(4) Uani 1 1 d . . . . .
F25 F 0.24261(15) 0.72394(12) 0.76810(10) 0.0340(4) Uani 1 1 d . . . . .
F26 F 0.34490(16) 0.82860(10) 0.78598(10) 0.0317(4) Uani 1 1 d . . . . .
F27 F 0.9936(7) 0.8601(6) 0.6802(7) 0.045(2) Uani 0.796(5) 1 d . . P A 1
F28 F 0.9131(3) 0.8081(2) 0.58756(17) 0.0533(10) Uani 0.796(5) 1 d . . P A 1
F29 F 0.9992(2) 0.71880(17) 0.69142(19) 0.0521(9) Uani 0.796(5) 1 d . . P A 1
F30 F 0.9227(4) 0.7761(3) 0.8497(3) 0.0394(8) Uani 0.789(4) 1 d D . P A 1
F31 F 0.7234(2) 0.75927(16) 0.88644(14) 0.0428(7) Uani 0.789(4) 1 d D . P A 1
F32 F 0.8404(3) 0.65712(15) 0.84368(17) 0.0495(8) Uani 0.789(4) 1 d D . P A 1
F33 F 0.7484(3) 0.92902(15) 0.64507(17) 0.0536(9) Uani 0.784(5) 1 d . . P A 1
F34 F 0.7840(3) 0.92456(18) 0.7761(2) 0.0363(7) Uani 0.784(5) 1 d . . P A 1
F35 F 0.6129(2) 0.87498(16) 0.7561(2) 0.0485(10) Uani 0.784(5) 1 d . . P A 1
F36 F 0.67979(16) 0.50772(10) 0.83740(10) 0.0305(4) Uani 1 1 d . . . . .
F37 F 0.55787(16) 0.42085(11) 0.80768(11) 0.0337(4) Uani 1 1 d . . . . .
F38 F 0.75925(16) 0.39240(10) 0.79334(10) 0.0318(4) Uani 1 1 d . . . . .
F39 F 0.50171(15) 0.46553(11) 0.64017(11) 0.0320(4) Uani 1 1 d . . . . .
F40 F 0.66303(16) 0.49686(11) 0.54199(10) 0.0324(4) Uani 1 1 d . . . . .
F41 F 0.66701(16) 0.37721(10) 0.64540(11) 0.0344(4) Uani 1 1 d . . . . .
F42 F 0.83152(14) 0.59775(10) 0.57769(10) 0.0299(4) Uani 1 1 d . . . . .
F43 F 0.88456(14) 0.46054(10) 0.62948(11) 0.0314(4) Uani 1 1 d . . . . .
F44 F 0.87691(14) 0.55410(10) 0.70982(10) 0.0278(3) Uani 1 1 d . . . . .
O2 O 0.48812(16) 0.75766(11) 0.63721(10) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.50301(15) 0.68330(11) 0.81454(11) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.72807(16) 0.73457(12) 0.70363(12) 0.0219(4) Uani 1 1 d . . . . .
O5 O 0.60876(16) 0.59146(10) 0.68101(11) 0.0173(4) Uani 1 1 d . . . . .
C14 C 0.4706(2) 0.79271(16) 0.55204(15) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.4105(3) 0.72489(17) 0.51558(17) 0.0239(6) Uani 1 1 d . . . . .
C16 C 0.5974(2) 0.81967(17) 0.49358(16) 0.0213(5) Uani 1 1 d . . . . .
C17 C 0.3800(2) 0.87637(17) 0.54881(17) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.3929(2) 0.68315(17) 0.86943(16) 0.0190(5) Uani 1 1 d . . . . .
C19 C 0.4211(2) 0.70539(18) 0.95471(16) 0.0230(6) Uani 1 1 d . . . . .
C20 C 0.3391(3) 0.58978(19) 0.89380(18) 0.0277(6) Uani 1 1 d . . . . .
C21 C 0.2936(2) 0.75225(18) 0.82689(17) 0.0245(6) Uani 1 1 d . . . . .
C23 C 0.7364(6) 0.8790(4) 0.7272(5) 0.0283(13) Uani 0.784(5) 1 d . . P A 1
C24 C 0.8230(6) 0.7444(2) 0.8278(3) 0.0292(9) Uani 0.789(4) 1 d D . P A 1
C22 C 0.7987(2) 0.78701(17) 0.73083(17) 0.0209(5) Uani 1 1 d D . . . .
C26 C 0.6788(2) 0.51450(15) 0.68556(16) 0.0168(5) Uani 1 1 d . . . . .
C27 C 0.6687(3) 0.45776(17) 0.78255(17) 0.0234(6) Uani 1 1 d . . . . .
C28 C 0.6271(3) 0.46256(17) 0.62759(18) 0.0243(6) Uani 1 1 d . . . . .
C29 C 0.8199(2) 0.53198(17) 0.65002(17) 0.0214(5) Uani 1 1 d . . . . .
F1 F 0.60098(17) 1.00485(11) 0.17837(14) 0.0455(5) Uani 1 1 d . . . . .
F2 F 0.48786(16) 0.89634(12) 0.24930(11) 0.0396(4) Uani 1 1 d . . . . .
F3 F 0.46978(16) 0.95699(11) 0.11325(11) 0.0376(4) Uani 1 1 d . . . . .
F4 F 0.58564(15) 0.73409(11) 0.24303(11) 0.0330(4) Uani 1 1 d . . . . .
F5 F 0.48662(15) 0.78329(11) 0.13066(11) 0.0345(4) Uani 1 1 d . . . . .
F6 F 0.67341(15) 0.72239(10) 0.11428(11) 0.0336(4) Uani 1 1 d . . . . .
F7 F 0.72164(18) 0.98757(12) 0.02246(12) 0.0468(5) Uani 1 1 d . . . . .
F8 F 0.62921(17) 0.88503(12) -0.00842(11) 0.0404(4) Uani 1 1 d . . . . .
F9 F 0.81868(17) 0.86132(13) 0.02411(11) 0.0450(5) Uani 1 1 d . . . . .
O1 O 0.75178(16) 0.86579(11) 0.19298(12) 0.0219(4) Uani 1 1 d . . . . .
N1 N 0.83220(18) 0.64502(13) 0.27632(13) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.94083(19) 0.67574(13) 0.14722(13) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.95484(19) 0.85168(14) 0.24102(14) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.8783(2) 0.71261(16) 0.21106(15) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.8633(2) 0.56502(16) 0.25350(16) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.9317(2) 0.58459(16) 0.17151(16) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.7672(2) 0.65362(17) 0.36243(16) 0.0228(5) Uani 1 1 d . . . . .
H4A H 0.820900 0.626963 0.408101 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.687974 0.623235 0.375794 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.748978 0.716436 0.361146 0.034 Uiso 1 1 calc GR . . . .
C5 C 0.8237(3) 0.47924(17) 0.31353(18) 0.0263(6) Uani 1 1 d . . . . .
H5A H 0.856727 0.470908 0.369704 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.856825 0.430822 0.285988 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.731381 0.479423 0.324463 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.9901(3) 0.52698(19) 0.11286(19) 0.0286(6) Uani 1 1 d . . . . .
H6A H 0.958991 0.546960 0.055510 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.967888 0.465679 0.140071 0.043 Uiso 1 1 calc GR . . . .
H6C H 1.081996 0.530299 0.104292 0.043 Uiso 1 1 calc GR . . . .
C7 C 1.0151(3) 0.72306(18) 0.06549(17) 0.0276(6) Uani 1 1 d . . . . .
H7A H 0.974236 0.721259 0.014683 0.041 Uiso 1 1 calc GR . . . .
H7B H 1.100110 0.694779 0.059931 0.041 Uiso 1 1 calc GR . . . .
H7C H 1.020614 0.784781 0.067238 0.041 Uiso 1 1 calc GR . . . .
C8 C 1.0658(3) 0.79732(19) 0.2751(2) 0.0305(6) Uani 1 1 d . . . . .
H8 H 1.058191 0.736088 0.268686 0.037 Uiso 1 1 calc R . . . .
C9 C 1.0643(3) 0.7902(2) 0.3735(2) 0.0446(8) Uani 1 1 d . . . . .
H9A H 1.076482 0.848457 0.382337 0.067 Uiso 1 1 calc GR . . . .
H9B H 1.132352 0.748329 0.395354 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.982991 0.769105 0.405877 0.067 Uiso 1 1 calc GR . . . .
C10 C 1.1898(3) 0.8298(2) 0.2206(3) 0.0461(9) Uani 1 1 d . . . . .
H10A H 1.186114 0.834301 0.157925 0.069 Uiso 1 1 calc GR . . . .
H10B H 1.259137 0.787880 0.240113 0.069 Uiso 1 1 calc GR . . . .
H10C H 1.204120 0.888092 0.228521 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.9507(3) 0.94637(17) 0.2454(2) 0.0275(6) Uani 1 1 d . . . . .
H11 H 1.030569 0.954693 0.266767 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8426(3) 0.9676(2) 0.3129(2) 0.0351(7) Uani 1 1 d . . . . .
H12A H 0.762057 0.960154 0.294549 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.846309 1.028882 0.316650 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.850004 0.927407 0.370891 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.9507(3) 1.00951(19) 0.1543(2) 0.0396(8) Uani 1 1 d . . . . .
H13A H 1.020633 0.992077 0.113269 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.960804 1.069939 0.158332 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.870707 1.007137 0.132703 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.6566(2) 0.86659(17) 0.14265(17) 0.0228(5) Uani 1 1 d . . . . .
C31 C 0.5516(3) 0.93296(19) 0.1709(2) 0.0305(6) Uani 1 1 d . . . . .
C32 C 0.5988(3) 0.77507(18) 0.15779(18) 0.0264(6) Uani 1 1 d . . . . .
C33 C 0.7063(3) 0.9007(2) 0.04287(19) 0.0317(7) Uani 1 1 d . . . . .
B1 B 0.8616(3) 0.81459(18) 0.21251(18) 0.0178(6) Uani 1 1 d . . . . .
C25 C 0.9277(4) 0.7939(4) 0.6724(3) 0.0331(10) Uani 0.796(5) 1 d . . P A 1
C25A C 0.905(2) 0.8224(14) 0.6428(16) 0.037(6) Uiso 0.204(5) 1 d . . P A 2
F29A F 0.9560(9) 0.7555(7) 0.6155(7) 0.038(3) Uiso 0.204(5) 1 d . . P A 2
F28A F 0.8564(9) 0.8857(6) 0.5824(6) 0.041(3) Uiso 0.204(5) 1 d . . P A 2
F27A F 0.997(4) 0.854(3) 0.674(3) 0.047(9) Uiso 0.204(5) 1 d . . P A 2
C23A C 0.707(3) 0.8752(18) 0.7450(17) 0.024(6) Uiso 0.216(5) 1 d . . P A 2
F35A F 0.6494(8) 0.8504(6) 0.8249(6) 0.041(3) Uiso 0.216(5) 1 d . . P A 2
F33A F 0.6351(8) 0.9015(5) 0.6877(6) 0.032(2) Uiso 0.216(5) 1 d . . P A 2
F34A F 0.7874(13) 0.9391(9) 0.7396(7) 0.041(4) Uiso 0.216(5) 1 d . . P A 2
C24A C 0.8605(14) 0.7403(12) 0.8124(11) 0.063(11) Uiso 0.211(4) 1 d D . P A 2
F31A F 0.7755(9) 0.6892(7) 0.8660(6) 0.035(2) Uiso 0.211(4) 1 d D . P A 2
F32A F 0.9562(8) 0.6880(6) 0.7864(6) 0.039(3) Uiso 0.211(4) 1 d D . P A 2
F30A F 0.8944(17) 0.7974(12) 0.8523(13) 0.049(5) Uiso 0.211(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Al1 O2 1.7218(18) . ?
Al1 O3 1.7215(18) . ?
Al1 O4 1.7284(18) . ?
Al1 O5 1.7371(17) . ?
F90 C20 1.335(3) . ?
F10 C15 1.326(3) . ?
F11 C15 1.328(3) . ?
F12 C15 1.344(3) . ?
F13 C16 1.328(3) . ?
F14 C16 1.337(3) . ?
F15 C16 1.339(3) . ?
F16 C17 1.328(3) . ?
F17 C17 1.336(3) . ?
F18 C17 1.331(3) . ?
F19 C19 1.325(3) . ?
F20 C19 1.331(3) . ?
F21 C19 1.344(3) . ?
F22 C20 1.324(3) . ?
F23 C20 1.345(3) . ?
F24 C21 1.349(3) . ?
F25 C21 1.330(3) . ?
F26 C21 1.327(3) . ?
F27 C25 1.346(9) . ?
F28 C25 1.333(6) . ?
F29 C25 1.338(6) . ?
F30 C24 1.346(5) . ?
F31 C24 1.346(7) . ?
F32 C24 1.325(4) . ?
F33 C23 1.326(8) . ?
F34 C23 1.354(7) . ?
F35 C23 1.336(7) . ?
F36 C27 1.330(3) . ?
F37 C27 1.330(3) . ?
F38 C27 1.344(3) . ?
F39 C28 1.330(3) . ?
F40 C28 1.330(3) . ?
F41 C28 1.337(3) . ?
F42 C29 1.326(3) . ?
F43 C29 1.346(3) . ?
F44 C29 1.331(3) . ?
O2 C14 1.352(3) . ?
O3 C18 1.354(3) . ?
O4 C22 1.351(3) . ?
O5 C26 1.353(3) . ?
C14 C15 1.557(3) . ?
C14 C16 1.550(3) . ?
C14 C17 1.555(3) . ?
C18 C19 1.552(3) . ?
C18 C20 1.553(4) . ?
C18 C21 1.550(4) . ?
C23 C22 1.523(7) . ?
C24 C22 1.559(5) . ?
C22 C25 1.537(5) . ?
C22 C25A 1.66(2) . ?
C22 C23A 1.66(3) . ?
C22 C24A 1.527(17) . ?
C26 C27 1.555(3) . ?
C26 C28 1.557(3) . ?
C26 C29 1.556(3) . ?
F1 C31 1.324(3) . ?
F2 C31 1.333(3) . ?
F3 C31 1.326(3) . ?
F4 C32 1.327(3) . ?
F5 C32 1.326(3) . ?
F6 C32 1.338(3) . ?
F7 C33 1.334(3) . ?
F8 C33 1.322(3) . ?
F9 C33 1.332(3) . ?
O1 C30 1.387(3) . ?
O1 B1 1.395(3) . ?
N1 C1 1.344(3) . ?
N1 C2 1.387(3) . ?
N1 C4 1.461(3) . ?
N2 C1 1.347(3) . ?
N2 C3 1.387(3) . ?
N2 C7 1.466(3) . ?
N3 C8 1.490(3) . ?
N3 C11 1.496(3) . ?
N3 B1 1.386(3) . ?
C1 B1 1.595(4) . ?
C2 C3 1.361(3) . ?
C2 C5 1.486(3) . ?
C3 C6 1.485(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 1.526(4) . ?
C8 C10 1.522(4) . ?
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 H11 1.0000 . ?
C11 C12 1.524(4) . ?
C11 C13 1.523(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 C31 1.555(4) . ?
C30 C32 1.559(4) . ?
C30 C33 1.553(4) . ?
C25A F29A 1.28(3) . ?
C25A F28A 1.32(2) . ?
C25A F27A 1.35(4) . ?
C23A F35A 1.29(2) . ?
C23A F33A 1.25(3) . ?
C23A F34A 1.36(3) . ?
C24A F31A 1.317(15) . ?
C24A F32A 1.336(14) . ?
C24A F30A 1.320(15) . ?

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
O2 Al1 O4 113.88(9) . . ?
O2 Al1 O5 106.44(9) . . ?
O3 Al1 O2 107.02(9) . . ?
O3 Al1 O4 108.88(9) . . ?
O3 Al1 O5 112.85(9) . . ?
O4 Al1 O5 107.86(9) . . ?
C14 O2 Al1 147.19(16) . . ?
C18 O3 Al1 149.83(16) . . ?
C22 O4 Al1 148.49(17) . . ?
C26 O5 Al1 148.33(16) . . ?
O2 C14 C15 110.4(2) . . ?
O2 C14 C16 110.8(2) . . ?
O2 C14 C17 107.99(19) . . ?
C16 C14 C15 109.2(2) . . ?
C16 C14 C17 109.1(2) . . ?
C17 C14 C15 109.2(2) . . ?
F10 C15 F11 107.8(2) . . ?
F10 C15 F12 107.0(2) . . ?
F10 C15 C14 110.9(2) . . ?
F11 C15 F12 107.5(2) . . ?
F11 C15 C14 112.6(2) . . ?
F12 C15 C14 110.8(2) . . ?
F13 C16 F14 108.1(2) . . ?
F13 C16 F15 106.9(2) . . ?
F13 C16 C14 111.4(2) . . ?
F14 C16 F15 106.81(19) . . ?
F14 C16 C14 112.8(2) . . ?
F15 C16 C14 110.5(2) . . ?
F16 C17 F17 107.9(2) . . ?
F16 C17 F18 108.0(2) . . ?
F16 C17 C14 110.8(2) . . ?
F17 C17 C14 112.0(2) . . ?
F18 C17 F17 107.6(2) . . ?
F18 C17 C14 110.4(2) . . ?
O3 C18 C19 107.7(2) . . ?
O3 C18 C20 109.6(2) . . ?
O3 C18 C21 111.9(2) . . ?
C19 C18 C20 109.2(2) . . ?
C21 C18 C19 109.4(2) . . ?
C21 C18 C20 109.0(2) . . ?
F19 C19 F20 107.8(2) . . ?
F19 C19 F21 107.0(2) . . ?
F19 C19 C18 111.4(2) . . ?
F20 C19 F21 107.1(2) . . ?
F20 C19 C18 111.0(2) . . ?
F21 C19 C18 112.3(2) . . ?
F90 C20 F23 107.1(2) . . ?
F90 C20 C18 110.8(2) . . ?
F22 C20 F90 107.2(2) . . ?
F22 C20 F23 107.4(2) . . ?
F22 C20 C18 111.7(2) . . ?
F23 C20 C18 112.5(2) . . ?
F24 C21 C18 112.0(2) . . ?
F25 C21 F24 107.2(2) . . ?
F25 C21 C18 111.3(2) . . ?
F26 C21 F24 106.9(2) . . ?
F26 C21 F25 108.0(2) . . ?
F26 C21 C18 111.2(2) . . ?
F33 C23 F34 106.2(5) . . ?
F33 C23 F35 107.0(5) . . ?
F33 C23 C22 111.2(5) . . ?
F34 C23 C22 114.3(5) . . ?
F35 C23 F34 106.4(5) . . ?
F35 C23 C22 111.3(4) . . ?
F30 C24 F31 106.1(4) . . ?
F30 C24 C22 113.3(4) . . ?
F31 C24 C22 111.5(4) . . ?
F32 C24 F30 107.9(4) . . ?
F32 C24 F31 105.4(4) . . ?
F32 C24 C22 112.2(3) . . ?
O4 C22 C23 112.6(3) . . ?
O4 C22 C24 110.2(2) . . ?
O4 C22 C25 108.4(2) . . ?
O4 C22 C25A 103.6(9) . . ?
O4 C22 C23A 107.0(10) . . ?
O4 C22 C24A 114.1(7) . . ?
C23 C22 C24 108.1(4) . . ?
C23 C22 C25 110.1(4) . . ?
C25 C22 C24 107.3(4) . . ?
C23A C22 C25A 106.5(11) . . ?
C24A C22 C25A 112.0(10) . . ?
C24A C22 C23A 113.0(12) . . ?
O5 C26 C27 110.6(2) . . ?
O5 C26 C28 108.0(2) . . ?
O5 C26 C29 111.0(2) . . ?
C27 C26 C28 109.2(2) . . ?
C27 C26 C29 108.9(2) . . ?
C29 C26 C28 109.0(2) . . ?
F36 C27 F37 107.8(2) . . ?
F36 C27 F38 107.4(2) . . ?
F36 C27 C26 110.5(2) . . ?
F37 C27 F38 107.7(2) . . ?
F37 C27 C26 111.1(2) . . ?
F38 C27 C26 112.1(2) . . ?
F39 C28 F40 107.1(2) . . ?
F39 C28 F41 107.4(2) . . ?
F39 C28 C26 111.2(2) . . ?
F40 C28 F41 107.4(2) . . ?
F40 C28 C26 111.2(2) . . ?
F41 C28 C26 112.4(2) . . ?
F42 C29 F43 107.3(2) . . ?
F42 C29 F44 107.4(2) . . ?
F42 C29 C26 111.3(2) . . ?
F43 C29 C26 112.3(2) . . ?
F44 C29 F43 107.3(2) . . ?
F44 C29 C26 111.0(2) . . ?
C30 O1 B1 137.2(2) . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C4 124.7(2) . . ?
C2 N1 C4 124.4(2) . . ?
C1 N2 C3 110.5(2) . . ?
C1 N2 C7 125.7(2) . . ?
C3 N2 C7 123.7(2) . . ?
C8 N3 C11 114.3(2) . . ?
B1 N3 C8 121.5(2) . . ?
B1 N3 C11 124.1(2) . . ?
N1 C1 N2 105.9(2) . . ?
N1 C1 B1 125.5(2) . . ?
N2 C1 B1 128.6(2) . . ?
N1 C2 C5 122.1(2) . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 C5 131.5(2) . . ?
N2 C3 C6 122.1(2) . . ?
C2 C3 N2 106.6(2) . . ?
C2 C3 C6 131.3(2) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.8 . . ?
N3 C8 C9 111.5(2) . . ?
N3 C8 C10 112.2(3) . . ?
C9 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
C10 C8 C9 112.3(3) . . ?
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 . . ?
N3 C11 H11 106.6 . . ?
N3 C11 C12 111.8(2) . . ?
N3 C11 C13 111.8(2) . . ?
C12 C11 H11 106.6 . . ?
C13 C11 H11 106.6 . . ?
C13 C11 C12 112.9(3) . . ?
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 . . ?
O1 C30 C31 105.5(2) . . ?
O1 C30 C32 114.2(2) . . ?
O1 C30 C33 110.0(2) . . ?
C31 C30 C32 108.7(2) . . ?
C33 C30 C31 109.3(2) . . ?
C33 C30 C32 109.1(2) . . ?
F1 C31 F2 107.5(2) . . ?
F1 C31 F3 108.7(2) . . ?
F1 C31 C30 110.8(2) . . ?
F2 C31 C30 110.4(2) . . ?
F3 C31 F2 107.7(2) . . ?
F3 C31 C30 111.6(2) . . ?
F4 C32 F5 108.2(2) . . ?
F4 C32 F6 107.5(2) . . ?
F4 C32 C30 110.3(2) . . ?
F5 C32 F6 107.6(2) . . ?
F5 C32 C30 111.9(2) . . ?
F6 C32 C30 111.3(2) . . ?
F7 C33 C30 110.9(2) . . ?
F8 C33 F7 108.3(2) . . ?
F8 C33 F9 108.5(2) . . ?
F8 C33 C30 112.2(2) . . ?
F9 C33 F7 107.1(2) . . ?
F9 C33 C30 109.7(2) . . ?
O1 B1 C1 122.2(2) . . ?
N3 B1 O1 118.8(2) . . ?
N3 B1 C1 118.8(2) . . ?
F27 C25 C22 112.8(5) . . ?
F28 C25 F27 107.6(6) . . ?
F28 C25 F29 106.3(4) . . ?
F28 C25 C22 110.4(4) . . ?
F29 C25 F27 107.7(6) . . ?
F29 C25 C22 111.8(4) . . ?
F29A C25A C22 108.7(15) . . ?
F29A C25A F28A 115(2) . . ?
F29A C25A F27A 106(2) . . ?
F28A C25A C22 111.7(15) . . ?
F28A C25A F27A 110(2) . . ?
F27A C25A C22 105(2) . . ?
F35A C23A C22 104.0(18) . . ?
F35A C23A F34A 110(2) . . ?
F33A C23A C22 113.1(19) . . ?
F33A C23A F35A 114(2) . . ?
F33A C23A F34A 110(2) . . ?
F34A C23A C22 105.2(17) . . ?
F31A C24A C22 106.3(11) . . ?
F31A C24A F32A 107.8(14) . . ?
F31A C24A F30A 109.8(15) . . ?
F32A C24A C22 107.4(11) . . ?
F30A C24A C22 111.7(15) . . ?
F30A C24A F32A 113.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7_WCA_2
_database_code_depnum_ccdc_archive 'CCDC 2379821'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C16 Al F36 O4 -, 0.5(C32 H52 B2 F4 N6 O2 2+), C H2 Cl2'
_chemical_formula_sum            'C33 H28 Al B Cl2 F38 N3 O5'
_chemical_formula_weight         1377.27
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   17.9189(9)
_cell_length_b                   16.7776(8)
_cell_length_c                   18.8717(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.592(4)
_cell_angle_gamma                90
_cell_volume                     5116.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34846
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.3201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 306 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_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_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5449
_reflns_number_total             9528
_reflns_special_details          'reflections have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_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 LANA 1.77.1.0 (STOE, 2019)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         9528
_refine_ls_number_restraints     649
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0948
_refine_ls_restrained_S_all      1.174
_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)+32.3532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_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
 C22A-C23A \\sim C23A-C24A \\sim C24A-C22A
 with sigma of 0.02
 C29-C30 \\sim C29-C31 \\sim C29-C32
 with sigma of 0.02
 Al1-O4 \\sim Al1-O4A
 with sigma of 0.02
 F30-C30 \\sim F30A-C30A \\sim F31-C30 \\sim F31A-C30A \\sim F32-C30 \\sim
F32A-C30A
 with sigma of 0.02
 F33-C31 \\sim F33A-C31A \\sim F34-C31 \\sim F34A-C31A \\sim F35-C31 \\sim
F35A-C31A
 with sigma of 0.02
 F36-C32 \\sim F36A-C32A \\sim F37-C32 \\sim F37A-C32A \\sim F38-C32 \\sim
F38A-C32A
 with sigma of 0.02
 O4-C29 \\sim O4A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A \\sim C29-C31 \\sim C29A-C31A \\sim C29-C32 \\sim
C29A-C32A
 with sigma of 0.02
 Al1-C29 \\sim Al1-C29A
 with sigma of 0.04
 F30-F31 \\sim F30A-F31A \\sim F30-F32 \\sim F30A-F32A \\sim F31-F32 \\sim
F31A-F32A
 with sigma of 0.04
 F30-C29 \\sim F30A-C29A \\sim F31-C29 \\sim F31A-C29A \\sim F32-C29 \\sim
F32A-C29A
 with sigma of 0.04
 F33-F34 \\sim F33A-F34A \\sim F33-F35 \\sim F33A-F35A \\sim F34-F35 \\sim
F34A-F35A
 with sigma of 0.04
 F33-C29 \\sim F33A-C29A \\sim F34-C29 \\sim F34A-C29A \\sim F35-C29 \\sim
F35A-C29A
 with sigma of 0.04
 F36-F37 \\sim F36A-F37A \\sim F37-F38 \\sim F37A-F38A \\sim F36-F38 \\sim
F36A-F38A
 with sigma of 0.04
 F36-C29 \\sim F36A-C29A \\sim F37-C29 \\sim F37A-C29A \\sim F38-C29 \\sim
F38A-C29A
 with sigma of 0.04
 O4-C30 \\sim O4A-C30A \\sim O4-C31 \\sim O4A-C31A \\sim O4-C32 \\sim O4A-C32A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A \\sim C30-C32 \\sim C30A-C32A \\sim C31-C32 \\sim
C31A-C32A
 with sigma of 0.04
 Al1-O3 \\sim Al1-O3A
 with sigma of 0.02
 F21-C26 \\sim F21A-C26A \\sim F22-C26 \\sim F22A-C26A \\sim F23-C26 \\sim
F23A-C26A
 with sigma of 0.02
 F24-C27 \\sim F24A-C27A \\sim F25-C27 \\sim F25A-C27A \\sim F26-C27 \\sim
F26A-C27A
 with sigma of 0.02
 F27-C28 \\sim F27A-C28A \\sim F28-C28 \\sim F28A-C28A \\sim F29-C28 \\sim
F29A-C28A
 with sigma of 0.02
 O3-C25 \\sim O3A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A \\sim C25-C27 \\sim C25A-C27A \\sim C25-C28 \\sim
C25A-C28A
 with sigma of 0.02
 Al1-C25 \\sim Al1-C25A
 with sigma of 0.04
 F21-F22 \\sim F21A-F22A \\sim F21-F23 \\sim F21A-F23A \\sim F22-F23 \\sim
F22A-F23A
 with sigma of 0.04
 F21-C25 \\sim F21A-C25A \\sim F22-C25 \\sim F22A-C25A \\sim F23-C25 \\sim
F23A-C25A
 with sigma of 0.04
 F24-F25 \\sim F24A-F25A \\sim F24-F26 \\sim F24A-F26A \\sim F25-F26 \\sim
F25A-F26A
 with sigma of 0.04
 F24-C25 \\sim F24A-C25A \\sim F25-C25 \\sim F25A-C25A \\sim F26-C25 \\sim
F26A-C25A
 with sigma of 0.04
 F27-F28 \\sim F27A-F28A \\sim F27-F29 \\sim F27A-F29A \\sim F28-F29 \\sim
F28A-F29A
 with sigma of 0.04
 F27-C25 \\sim F27A-C25A \\sim F28-C25 \\sim F28A-C25A \\sim F29-C25 \\sim
F29A-C25A
 with sigma of 0.04
 O3-C26 \\sim O3A-C26A \\sim O3-C27 \\sim O3A-C27A \\sim O3-C28 \\sim O3A-C28A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A \\sim C26-C28 \\sim C26A-C28A \\sim C27-C28 \\sim
C27A-C28A
 with sigma of 0.04
 Al1-O5 \\sim Al1-O5A
 with sigma of 0.02
 F3-C18 \\sim F3A-C18A \\sim F4-C18 \\sim F4A-C18A \\sim F5-C18 \\sim F5A-C18A
 with sigma of 0.02
 F6-C19 \\sim F6A-C19A \\sim F7-C19 \\sim F7A-C19A \\sim F8-C19 \\sim F8A-C19A
 with sigma of 0.02
 F9-C20 \\sim F9A-C20A \\sim F10-C20 \\sim F10A-C20A \\sim F11-C20 \\sim
F11A-C20A
 with sigma of 0.02
 O5-C17 \\sim O5A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 C17-C20 \\sim C17A-C20A
 with sigma of 0.02
 F3-F4 \\sim F3A-F4A \\sim F3-F5 \\sim F3A-F5A \\sim F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-C17 \\sim F4A-C17A \\sim F5-C17 \\sim F5A-C17A \\sim F3-C17 \\sim F3A-C17A
 with sigma of 0.04
 F6-F7 \\sim F6A-F7A \\sim F6-F8 \\sim F6A-F8A \\sim F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-C17 \\sim F7A-C17A \\sim F8-C17 \\sim F8A-C17A \\sim F6-C17 \\sim F6A-C17A
 with sigma of 0.04
 F9-F10 \\sim F9A-F10A \\sim F9-F11 \\sim F9A-F11A \\sim F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-C17 \\sim F10A-C17A \\sim F11-C17 \\sim F11A-C17A \\sim F9-C17 \\sim
F9A-C17A
 with sigma of 0.04
 O5-C18 \\sim O5A-C18A \\sim O5-C19 \\sim O5A-C19A \\sim O5-C20 \\sim O5A-C20A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A \\sim C18-C20 \\sim C18A-C20A \\sim C19-C20 \\sim
C19A-C20A
 with sigma of 0.04
 F12-C22 \\sim F12A-C22A
 with sigma of 0.02
 F13-C22 \\sim F13A-C22A
 with sigma of 0.02
 F14-C22 \\sim F14A-C22A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 F12-F13 \\sim F12A-F13A \\sim F12-F14 \\sim F12A-F14A \\sim F13-F14 \\sim
F13A-F14A
 with sigma of 0.04
 F12-C21 \\sim F12A-C21A \\sim F13-C21 \\sim F13A-C21A \\sim F14-C21 \\sim
F14A-C21A
 with sigma of 0.04
 F15-C23 \\sim F15A-C23A \\sim F16-C23 \\sim F16A-C23A \\sim F17-C23 \\sim
F17A-C23A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.02
 F15-F16 \\sim F15A-F16A
 with sigma of 0.04
 F15-F17 \\sim F15A-F17A
 with sigma of 0.04
 F15-C21 \\sim F15A-C21A
 with sigma of 0.04
 F15-F14A \\sim F15A-F14A
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F16-C21 \\sim F16A-C21A
 with sigma of 0.04
 F16-F14A \\sim F16A-F14A
 with sigma of 0.04
 F17-C21 \\sim F17A-C21A
 with sigma of 0.04
 F17-F14A \\sim F17A-F14A
 with sigma of 0.04
 C23-F14A \\sim C23A-F14A
 with sigma of 0.04
 F18-C24 \\sim F18A-C24A \\sim F19-C24 \\sim F19A-C24A \\sim F20-C24 \\sim
F20A-C24A
 with sigma of 0.02
 C21-C24 \\sim C21A-C24A
 with sigma of 0.02
 F18-F19 \\sim F18A-F19A \\sim F18-F20 \\sim F18A-F20A \\sim F19-F20 \\sim
F19A-F20A
 with sigma of 0.04
 F18-C21 \\sim F18A-C21A \\sim F19-C21 \\sim F19A-C21A \\sim F20-C21 \\sim
F20A-C21A
 with sigma of 0.04
 Al1-O2 \\sim Al1-O2A
 with sigma of 0.02
 O2-C21 \\sim O2A-C21A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C17A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F33 \\sim F35: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F33) = Uanis(F33A)
Uanis(C29) = Uanis(C29A)
Uanis(F37) = Uanis(F37A)
4. Others
 Sof(F33A)=Sof(F37A)=Sof(F31A)=Sof(F35A)=Sof(F30A)=Sof(F32A)=Sof(F34A)=
 Sof(F36A)=Sof(F38A)=Sof(O4A)=Sof(C29A)=Sof(C31A)=Sof(C30A)=Sof(C32A)=1-FVAR(1)
 Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=Sof(F36)=Sof(F37)=
 Sof(F38)=Sof(O4)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=FVAR(1)
 Sof(F24A)=Sof(F28A)=Sof(F22A)=Sof(F26A)=Sof(F21A)=Sof(F23A)=Sof(F25A)=
 Sof(F27A)=Sof(F29A)=Sof(O3A)=Sof(C25A)=Sof(C27A)=Sof(C26A)=Sof(C28A)=1-FVAR(2)
 Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=Sof(F27)=Sof(F28)=
 Sof(F29)=Sof(O3)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=FVAR(2)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=
 Sof(F11A)=Sof(O5A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=1-FVAR(3)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=
 Sof(O5)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(C20)=FVAR(3)
 Sof(F20A)=Sof(F19A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(O2A)=Sof(C23A)=Sof(C24A)=Sof(C21A)=Sof(C22A)=1-FVAR(4)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=Sof(F19)=
 Sof(F20)=Sof(O2)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=FVAR(4)
 Fixed Uiso: F20A(0.08) F19A(0.08) F12A(0.08) F14A(0.08)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34356(13) 0.63921(13) 0.36143(14) 0.0703(6) Uani 1 1 d . . . . .
Cl2 Cl 0.26353(13) 0.75076(13) 0.23312(11) 0.0631(6) Uani 1 1 d . . . . .
C33 C 0.2508(5) 0.6846(5) 0.2982(5) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.210578 0.642842 0.267924 0.076 Uiso 1 1 calc R . . . .
H33B H 0.227584 0.713640 0.329821 0.076 Uiso 1 1 calc R . . . .
Al1 Al 0.27287(11) 0.92255(11) 0.57142(10) 0.0271(4) Uani 1 1 d D . . . .
F3 F 0.3091(7) 1.1767(7) 0.6252(8) 0.098(6) Uani 0.739(8) 1 d D . P A 1
F4 F 0.2532(6) 1.1858(6) 0.7127(5) 0.106(4) Uani 0.739(8) 1 d D . P A 1
F5 F 0.1742(7) 1.1343(8) 0.5964(7) 0.166(8) Uani 0.739(8) 1 d D . P A 1
F6 F 0.4207(4) 1.0637(4) 0.6803(6) 0.069(2) Uani 0.739(8) 1 d D . P A 1
F7 F 0.4087(6) 0.9917(8) 0.7711(8) 0.080(8) Uani 0.739(8) 1 d D . P A 1
F8 F 0.4097(4) 1.1218(5) 0.7768(5) 0.092(3) Uani 0.739(8) 1 d D . P A 1
F9 F 0.1705(7) 1.0468(6) 0.7059(8) 0.075(3) Uani 0.739(8) 1 d D . P A 1
F10 F 0.2849(7) 1.0563(5) 0.8047(4) 0.107(3) Uani 0.739(8) 1 d D . P A 1
F11 F 0.2580(7) 0.9478(4) 0.7409(5) 0.074(2) Uani 0.739(8) 1 d D . P A 1
F12 F 0.4949(5) 0.8421(5) 0.7811(3) 0.120(3) Uani 0.893(7) 1 d D . P A 1
F13 F 0.3733(8) 0.7816(6) 0.7395(7) 0.162(5) Uani 0.893(7) 1 d D . P A 1
F14 F 0.4811(8) 0.7191(6) 0.7410(5) 0.181(5) Uani 0.893(7) 1 d D . P A 1
F15 F 0.3414(4) 0.7784(5) 0.5128(4) 0.090(3) Uani 0.893(7) 1 d D . P A 1
F16 F 0.3353(5) 0.7032(4) 0.6036(6) 0.135(4) Uani 0.893(7) 1 d D . P A 1
F17 F 0.4442(5) 0.7035(4) 0.5841(6) 0.072(3) Uani 0.893(7) 1 d D . P A 1
F18 F 0.5614(4) 0.8059(6) 0.6720(5) 0.102(3) Uani 0.893(7) 1 d D . P A 1
F19 F 0.5166(5) 0.9228(4) 0.6737(5) 0.101(3) Uani 0.893(7) 1 d D . P A 1
F20 F 0.4803(4) 0.8600(4) 0.5625(4) 0.080(2) Uani 0.893(7) 1 d D . P A 1
F21 F 0.1611(12) 0.6919(8) 0.5835(12) 0.055(4) Uani 0.573(12) 1 d D . P A 1
F22 F 0.0459(6) 0.7320(6) 0.5805(6) 0.050(3) Uani 0.573(12) 1 d D . P A 1
F23 F 0.1599(6) 0.7752(4) 0.6701(4) 0.052(3) Uani 0.573(12) 1 d D . P A 1
F24 F 0.1624(7) 0.7576(7) 0.4530(7) 0.061(3) Uani 0.573(12) 1 d D . P A 1
F25 F 0.0344(10) 0.7435(9) 0.4369(9) 0.069(4) Uani 0.573(12) 1 d D . P A 1
F26 F 0.0745(7) 0.8543(6) 0.4062(5) 0.063(3) Uani 0.573(12) 1 d D . P A 1
F27 F -0.0174(4) 0.8695(6) 0.4942(7) 0.057(3) Uani 0.573(12) 1 d D . P A 1
F28 F 0.0664(8) 0.9046(6) 0.6115(6) 0.062(3) Uani 0.573(12) 1 d D . P A 1
F29 F 0.0717(12) 0.9566(8) 0.5085(12) 0.079(8) Uani 0.573(12) 1 d D . P A 1
F30 F 0.2383(9) 0.9396(8) 0.2925(6) 0.095(4) Uani 0.548(8) 1 d D . P A 1
F31 F 0.1572(7) 0.9034(10) 0.3475(8) 0.128(7) Uani 0.548(8) 1 d D . P A 1
F32 F 0.2777(8) 0.8492(5) 0.3849(6) 0.086(4) Uani 0.548(8) 1 d D . P A 1
F33 F 0.1498(13) 1.0444(17) 0.4322(16) 0.118(6) Uani 0.548(8) 1 d D U P A 1
F34 F 0.2496(9) 1.1180(5) 0.4493(8) 0.084(4) Uani 0.548(8) 1 d D . P A 1
F35 F 0.1722(5) 1.0735(7) 0.3316(5) 0.072(3) Uani 0.548(8) 1 d D U P A 1
F36 F 0.3899(5) 1.0158(7) 0.5128(5) 0.085(3) Uani 0.548(8) 1 d D . P A 1
F37 F 0.3855(17) 0.9454(12) 0.4146(17) 0.126(3) Uani 0.548(8) 1 d D . P A 1
F38 F 0.3533(6) 1.0690(5) 0.3956(7) 0.064(3) Uani 0.548(8) 1 d D . P A 1
O5 O 0.2662(6) 1.0113(5) 0.6151(5) 0.041(2) Uani 0.739(8) 1 d D . P A 1
O2 O 0.3645(6) 0.8784(8) 0.6307(6) 0.054(3) Uani 0.893(7) 1 d D . P A 1
O3 O 0.2013(4) 0.8557(4) 0.5730(6) 0.032(2) Uani 0.573(12) 1 d D . P A 1
O4 O 0.2454(5) 0.9423(5) 0.4748(4) 0.035(2) Uani 0.548(8) 1 d D . P A 1
C17 C 0.2886(6) 1.0573(6) 0.6797(5) 0.037(5) Uani 0.739(8) 1 d D U P A 1
C18 C 0.2570(7) 1.1453(7) 0.6524(6) 0.075(4) Uani 0.739(8) 1 d D . P A 1
C19 C 0.3837(7) 1.0592(6) 0.7284(6) 0.066(3) Uani 0.739(8) 1 d D . P A 1
C20 C 0.2483(7) 1.0266(7) 0.7315(6) 0.082(5) Uani 0.739(8) 1 d D . P A 1
C21 C 0.4190(5) 0.8184(8) 0.6458(4) 0.038(5) Uani 0.893(7) 1 d D . P A 1
C22 C 0.4437(10) 0.7896(9) 0.7294(8) 0.107(5) Uani 0.893(7) 1 d D . P A 1
C23 C 0.3847(6) 0.7500(5) 0.5859(6) 0.064(3) Uani 0.893(7) 1 d D . P A 1
C24 C 0.4949(5) 0.8531(5) 0.6375(6) 0.061(3) Uani 0.893(7) 1 d D . P A 1
C25 C 0.1231(6) 0.8252(6) 0.5426(8) 0.030(5) Uani 0.573(12) 1 d D . P A 1
C26 C 0.1230(8) 0.7549(8) 0.5953(7) 0.042(5) Uani 0.573(12) 1 d D . P A 1
C27 C 0.0985(9) 0.7940(8) 0.4580(8) 0.053(6) Uani 0.573(12) 1 d D . P A 1
C28 C 0.0610(7) 0.8900(8) 0.5400(8) 0.051(8) Uani 0.573(12) 1 d D . P A 1
C29 C 0.2624(8) 0.9819(6) 0.4204(6) 0.047(2) Uani 0.548(8) 1 d D . P A 1
C30 C 0.2340(9) 0.9177(8) 0.3568(8) 0.082(9) Uani 0.548(8) 1 d D . P A 1
C31 C 0.2074(9) 1.0546(9) 0.4062(8) 0.075(6) Uani 0.548(8) 1 d D . P A 1
C32 C 0.3480(9) 1.0050(8) 0.4357(8) 0.072(7) Uani 0.548(8) 1 d D . P A 1
F33A F 0.1596(16) 1.066(2) 0.443(2) 0.118(6) Uani 0.452(8) 1 d D . P A 2
F24A F 0.1184(10) 0.7520(10) 0.4228(10) 0.068(5) Uani 0.427(12) 1 d D . P A 2
F20A F 0.526(3) 0.862(3) 0.7496(18) 0.080 Uiso 0.107(7) 1 d D . P A 2
F1 F 0.4408(3) 0.5336(2) 0.6066(2) 0.0505(10) Uani 1 1 d . . . . .
F2 F 0.5991(2) 0.5685(3) 0.6390(2) 0.0526(11) Uani 1 1 d . . . . .
O1 O 0.3360(2) 0.4688(3) 0.4636(3) 0.0451(12) Uani 1 1 d . . . . .
N1 N 0.4030(3) 0.3616(3) 0.6436(3) 0.0303(12) Uani 1 1 d . . . . .
N2 N 0.4103(3) 0.2981(3) 0.5480(3) 0.0289(11) Uani 1 1 d . . . . .
N3 N 0.2224(3) 0.4113(3) 0.4803(3) 0.0306(12) Uani 1 1 d . . . . .
C1 C 0.3714(4) 0.3584(4) 0.5649(3) 0.0296(14) Uani 1 1 d . . . . .
C2 C 0.4627(4) 0.3034(4) 0.6769(4) 0.0351(15) Uani 1 1 d . . . . .
C3 C 0.4670(4) 0.2624(4) 0.6167(4) 0.0365(15) Uani 1 1 d . . . . .
C4 C 0.3755(4) 0.4166(4) 0.6878(4) 0.0429(17) Uani 1 1 d . . . . .
H4A H 0.333361 0.452539 0.651198 0.064 Uiso 1 1 calc GR . . . .
H4B H 0.422815 0.447905 0.724024 0.064 Uiso 1 1 calc GR . . . .
H4C H 0.352077 0.386215 0.717675 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.5087(4) 0.2923(5) 0.7634(4) 0.0499(19) Uani 1 1 d . . . . .
H5A H 0.535630 0.342402 0.787737 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.550716 0.250728 0.774387 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.470062 0.276267 0.784955 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.5181(4) 0.1930(4) 0.6161(4) 0.0439(17) Uani 1 1 d . . . . .
H6A H 0.481773 0.148200 0.589042 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.554365 0.177538 0.670258 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.551709 0.207264 0.588624 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.3944(4) 0.2726(4) 0.4685(3) 0.0358(15) Uani 1 1 d . . . . .
H7A H 0.347267 0.302376 0.430093 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.381850 0.215446 0.462748 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.443499 0.282885 0.459585 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.4178(4) 0.4819(4) 0.4829(4) 0.0363(16) Uani 1 1 d . . . . .
C9 C 0.4702(4) 0.5166(4) 0.5537(4) 0.0385(16) Uani 1 1 d . . . . .
C10 C 0.5504(4) 0.5347(4) 0.5700(4) 0.0397(16) Uani 1 1 d . . . . .
C11 C 0.1606(4) 0.4642(4) 0.4192(4) 0.0440(17) Uani 1 1 d . . . . .
H11 H 0.104885 0.448389 0.414515 0.053 Uiso 1 1 calc R . . . .
C12 C 0.1592(4) 0.4517(5) 0.3388(4) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.212301 0.468366 0.340334 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.114544 0.483569 0.299657 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.149805 0.395217 0.324592 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.1733(5) 0.5507(4) 0.4450(5) 0.068(3) Uani 1 1 d . . . . .
H13A H 0.171974 0.555627 0.496168 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.129057 0.583213 0.406185 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.226933 0.569089 0.449191 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.1879(4) 0.3486(4) 0.5141(4) 0.0397(16) Uani 1 1 d . . . . .
H14 H 0.235509 0.319257 0.555213 0.048 Uiso 1 1 calc R . . . .
C15 C 0.1375(4) 0.2890(4) 0.4504(4) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.088280 0.315475 0.411016 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.120393 0.244751 0.474002 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.171256 0.268437 0.425217 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.1373(5) 0.3851(6) 0.5537(5) 0.070(3) Uani 1 1 d . . . . .
H16A H 0.169661 0.427194 0.589957 0.105 Uiso 1 1 calc GR . . . .
H16B H 0.123821 0.343685 0.582915 0.105 Uiso 1 1 calc GR . . . .
H16C H 0.086092 0.407782 0.513589 0.105 Uiso 1 1 calc GR . . . .
B1 B 0.3069(4) 0.4157(4) 0.5023(4) 0.0313(16) Uani 1 1 d . . . . .
F28A F 0.1049(10) 0.9061(11) 0.6270(8) 0.079(6) Uiso 0.427(12) 1 d D . P A 2
F3A F 0.1838(12) 1.1446(14) 0.6042(11) 0.036(5) Uiso 0.261(8) 1 d D . P A 2
F37A F 0.380(2) 0.9480(14) 0.407(2) 0.126(3) Uani 0.452(8) 1 d D . P A 2
F4A F 0.2412(19) 1.1552(14) 0.7350(14) 0.101(12) Uiso 0.261(8) 1 d D . P A 2
F22A F 0.0869(10) 0.7441(9) 0.6125(10) 0.063(5) Uani 0.427(12) 1 d D . P A 2
F5A F 0.1546(19) 1.051(2) 0.682(2) 0.13(2) Uiso 0.261(8) 1 d D . P A 2
F26A F 0.0277(9) 0.8463(10) 0.3960(7) 0.076(5) Uani 0.427(12) 1 d D . P A 2
F6A F 0.3937(12) 1.0728(13) 0.6429(12) 0.067(8) Uiso 0.261(8) 1 d D . P A 2
F31A F 0.2126(11) 0.8807(8) 0.3403(9) 0.079(6) Uani 0.452(8) 1 d D . P A 2
F7A F 0.3885(12) 1.1510(11) 0.7330(11) 0.060(6) Uiso 0.261(8) 1 d D . P A 2
F35A F 0.2794(8) 1.1197(8) 0.4887(7) 0.065(4) Uiso 0.452(8) 1 d D . P A 2
F8A F 0.301(2) 1.1649(19) 0.6147(19) 0.11(2) Uiso 0.261(8) 1 d D . P A 2
F19A F 0.553(3) 0.807(3) 0.660(4) 0.080 Uiso 0.107(7) 1 d D . P A 2
F9A F 0.2986(14) 0.9379(12) 0.7644(15) 0.081(10) Uiso 0.261(8) 1 d D . P A 2
F21A F 0.1763(18) 0.7014(12) 0.5718(18) 0.073(8) Uani 0.427(12) 1 d D . P A 2
F10A F 0.3423(12) 1.0509(11) 0.8210(10) 0.065(6) Uiso 0.261(8) 1 d D . P A 2
F23A F 0.2107(7) 0.7932(8) 0.6603(6) 0.075(4) Uani 0.427(12) 1 d D . P A 2
F11A F 0.4099(14) 0.987(2) 0.773(2) 0.059(17) Uiso 0.261(8) 1 d D . P A 2
F25A F 0.0143(15) 0.7366(16) 0.4514(16) 0.104(10) Uani 0.427(12) 1 d D . P A 2
F12A F 0.349(2) 0.700(2) 0.668(2) 0.080 Uiso 0.107(7) 1 d D . P A 2
F27A F -0.0063(8) 0.8693(9) 0.5305(8) 0.054(4) Uiso 0.427(12) 1 d D . P A 2
F13A F 0.4161(19) 0.779(2) 0.7678(15) 0.021(8) Uiso 0.107(7) 1 d D . P A 2
F30A F 0.2234(11) 0.9911(9) 0.2873(8) 0.089(5) Uani 0.452(8) 1 d D . P A 2
F14A F 0.486(2) 0.701(3) 0.723(3) 0.080 Uiso 0.107(7) 1 d D . P A 2
F32A F 0.1210(7) 0.9766(9) 0.3185(7) 0.102(5) Uani 0.452(8) 1 d D . P A 2
F15A F 0.427(2) 0.808(2) 0.525(2) 0.059(15) Uani 0.107(7) 1 d D . P A 2
F34A F 0.2017(7) 1.1201(7) 0.3638(7) 0.063(3) Uiso 0.452(8) 1 d D . P A 2
F16A F 0.3197(17) 0.7480(19) 0.5265(18) 0.016(8) Uiso 0.107(7) 1 d D . P A 2
F36A F 0.4017(6) 1.0546(7) 0.4787(6) 0.059(3) Uiso 0.452(8) 1 d D . P A 2
F17A F 0.437(3) 0.692(2) 0.575(3) 0.022(13) Uiso 0.107(7) 1 d D . P A 2
F38A F 0.3301(7) 1.0605(7) 0.3526(6) 0.055(3) Uiso 0.452(8) 1 d D . P A 2
F18A F 0.491(2) 0.919(2) 0.636(2) 0.032(11) Uiso 0.107(7) 1 d D . P A 2
F29A F 0.0724(14) 0.9618(11) 0.5160(11) 0.049(6) Uiso 0.427(12) 1 d D . P A 2
O5A O 0.2544(16) 0.9959(12) 0.6235(14) 0.031(8) Uiso 0.261(8) 1 d D . P A 2
O3A O 0.1888(5) 0.8633(6) 0.5257(7) 0.023(3) Uiso 0.427(12) 1 d D . P A 2
O2A O 0.354(6) 0.862(6) 0.627(6) 0.05(3) Uiso 0.107(7) 1 d D . P A 2
O4A O 0.3008(6) 0.9545(5) 0.4982(5) 0.028(2) Uiso 0.452(8) 1 d D . P A 2
C29A C 0.2656(9) 0.9950(8) 0.4246(7) 0.047(2) Uani 0.452(8) 1 d D . P A 2
C25A C 0.1211(8) 0.8290(9) 0.5294(9) 0.028(7) Uiso 0.427(12) 1 d D . P A 2
C27A C 0.0692(11) 0.7898(10) 0.4485(9) 0.048(8) Uani 0.427(12) 1 d D . P A 2
C23A C 0.4002(18) 0.762(2) 0.5669(16) 0.06(3) Uiso 0.107(7) 1 d D . P A 2
C31A C 0.2257(10) 1.0750(9) 0.4293(8) 0.047(6) Uiso 0.452(8) 1 d D . P A 2
C17A C 0.2860(11) 1.0496(11) 0.6812(10) 0.037(14) Uiso 0.261(8) 1 d D U P A 2
C24A C 0.498(2) 0.8493(18) 0.6729(19) 0.11(6) Uiso 0.107(7) 1 d D . P A 2
C18A C 0.2092(11) 1.1013(11) 0.6746(10) 0.042(7) Uiso 0.261(8) 1 d D . P A 2
C26A C 0.1496(10) 0.7656(11) 0.5952(9) 0.048(8) Uani 0.427(12) 1 d D . P A 2
C19A C 0.3442(11) 1.1094(10) 0.6679(10) 0.038(7) Uiso 0.261(8) 1 d D . P A 2
C28A C 0.0710(10) 0.8929(10) 0.5490(10) 0.039(9) Uiso 0.427(12) 1 d D . P A 2
C20A C 0.3321(11) 1.0064(10) 0.7597(10) 0.035(6) Uiso 0.261(8) 1 d D . P A 2
C30A C 0.2047(9) 0.9599(9) 0.3454(8) 0.073(7) Uani 0.452(8) 1 d D . P A 2
C21A C 0.413(2) 0.807(2) 0.6433(16) 0.03(4) Uiso 0.107(7) 1 d D . P A 2
C32A C 0.3453(10) 1.0159(10) 0.4160(8) 0.057(7) Uiso 0.452(8) 1 d D . P A 2
C22A C 0.418(2) 0.744(2) 0.7038(18) 0.08(3) Uiso 0.107(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C33 1.747(7) . ?
Cl2 C33 1.743(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Al1 O5 1.731(6) . ?
Al1 O2 1.706(5) . ?
Al1 O3 1.713(7) . ?
Al1 O4 1.703(7) . ?
Al1 O5A 1.694(14) . ?
Al1 O3A 1.696(8) . ?
Al1 O2A 1.71(2) . ?
Al1 O4A 1.746(8) . ?
F3 C18 1.352(12) . ?
F4 C18 1.352(10) . ?
F5 C18 1.413(12) . ?
F6 C19 1.339(10) . ?
F7 C19 1.349(12) . ?
F8 C19 1.336(9) . ?
F9 C20 1.309(12) . ?
F10 C20 1.343(10) . ?
F11 C20 1.336(11) . ?
F12 C22 1.340(17) . ?
F13 C22 1.362(16) . ?
F14 C22 1.330(14) . ?
F15 C23 1.343(10) . ?
F16 C23 1.330(10) . ?
F17 C23 1.332(9) . ?
F18 C24 1.341(9) . ?
F19 C24 1.324(9) . ?
F20 C24 1.329(11) . ?
F21 C26 1.329(12) . ?
F22 C26 1.342(12) . ?
F23 C26 1.319(12) . ?
F24 C27 1.335(12) . ?
F25 C27 1.342(12) . ?
F26 C27 1.341(12) . ?
F27 C28 1.338(12) . ?
F28 C28 1.331(11) . ?
F29 C28 1.318(11) . ?
F30 C30 1.302(12) . ?
F31 C30 1.333(13) . ?
F32 C30 1.363(12) . ?
F33 C31 1.331(12) . ?
F34 C31 1.354(13) . ?
F35 C31 1.309(11) . ?
F36 C32 1.329(12) . ?
F37 C32 1.356(12) . ?
F38 C32 1.341(12) . ?
O5 C17 1.349(9) . ?
O2 C21 1.344(9) . ?
O3 C25 1.364(10) . ?
O4 C29 1.363(11) . ?
C17 C18 1.586(14) . ?
C17 C19 1.547(13) . ?
C17 C20 1.533(14) . ?
C21 C22 1.522(13) . ?
C21 C23 1.541(13) . ?
C21 C24 1.547(13) . ?
C25 C26 1.544(13) . ?
C25 C27 1.553(13) . ?
C25 C28 1.542(11) . ?
C29 C30 1.528(13) . ?
C29 C31 1.516(13) . ?
C29 C32 1.485(13) . ?
F33A C31A 1.323(13) . ?
F24A C27A 1.336(13) . ?
F20A C24A 1.328(16) . ?
F1 C9 1.345(7) . ?
F2 C10 1.341(7) . ?
O1 C8 1.367(7) . ?
O1 B1 1.388(8) . ?
N1 C1 1.343(7) . ?
N1 C2 1.382(8) . ?
N1 C4 1.463(8) . ?
N2 C1 1.343(7) . ?
N2 C3 1.389(8) . ?
N2 C7 1.465(7) . ?
N3 C11 1.497(8) . ?
N3 C14 1.495(8) . ?
N3 B1 1.389(8) . ?
C1 B1 1.573(9) . ?
C2 C3 1.360(9) . ?
C2 C5 1.488(8) . ?
C3 C6 1.485(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 C9 1.387(9) . ?
C8 C10 1.373(9) 3_666 ?
C9 C10 1.367(9) . ?
C11 H11 1.0000 . ?
C11 C12 1.522(10) . ?
C11 C13 1.515(10) . ?
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 H14 1.0000 . ?
C14 C15 1.524(9) . ?
C14 C16 1.529(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F28A C28A 1.346(13) . ?
F3A C18A 1.405(14) . ?
F37A C32A 1.347(13) . ?
F4A C18A 1.373(15) . ?
F22A C26A 1.347(13) . ?
F5A C18A 1.349(15) . ?
F26A C27A 1.340(13) . ?
F6A C19A 1.324(14) . ?
F31A C30A 1.343(13) . ?
F7A C19A 1.335(14) . ?
F35A C31A 1.348(13) . ?
F8A C19A 1.344(15) . ?
F19A C24A 1.333(16) . ?
F9A C20A 1.317(14) . ?
F21A C26A 1.330(13) . ?
F10A C20A 1.323(14) . ?
F23A C26A 1.327(13) . ?
F11A C20A 1.343(15) . ?
F25A C27A 1.346(13) . ?
F12A C22A 1.35(2) . ?
F27A C28A 1.333(13) . ?
F13A C22A 1.35(2) . ?
F30A C30A 1.381(13) . ?
F14A C22A 1.33(2) . ?
F32A C30A 1.390(13) . ?
F15A C23A 1.330(15) . ?
F34A C31A 1.351(13) . ?
F16A C23A 1.330(16) . ?
F36A C32A 1.347(13) . ?
F17A C23A 1.331(16) . ?
F38A C32A 1.336(13) . ?
F18A C24A 1.336(16) . ?
F29A C28A 1.318(12) . ?
O5A C17A 1.336(16) . ?
O3A C25A 1.371(13) . ?
O2A C21A 1.35(2) . ?
O4A C29A 1.424(12) . ?
C29A C31A 1.540(14) . ?
C29A C30A 1.537(14) . ?
C29A C32A 1.547(14) . ?
C25A C27A 1.549(13) . ?
C25A C26A 1.543(14) . ?
C25A C28A 1.543(13) . ?
C23A C21A 1.55(2) . ?
C17A C18A 1.586(19) . ?
C17A C19A 1.543(18) . ?
C17A C20A 1.531(18) . ?
C24A C21A 1.54(2) . ?
C21A C22A 1.53(2) . ?

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
Cl1 C33 H33A 109.1 . . ?
Cl1 C33 H33B 109.1 . . ?
Cl2 C33 Cl1 112.5(4) . . ?
Cl2 C33 H33A 109.1 . . ?
Cl2 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
O2 Al1 O5 107.8(5) . . ?
O2 Al1 O3 102.7(7) . . ?
O3 Al1 O5 110.4(5) . . ?
O4 Al1 O5 107.2(4) . . ?
O4 Al1 O2 122.5(6) . . ?
O4 Al1 O3 105.9(4) . . ?
O5A Al1 O3A 111.5(9) . . ?
O5A Al1 O2A 114(4) . . ?
O5A Al1 O4A 115.5(9) . . ?
O3A Al1 O2A 107(4) . . ?
O3A Al1 O4A 105.9(5) . . ?
O2A Al1 O4A 102(5) . . ?
C17 O5 Al1 150.2(8) . . ?
C21 O2 Al1 150.4(10) . . ?
C25 O3 Al1 151.5(8) . . ?
C29 O4 Al1 147.8(8) . . ?
O5 C17 C18 108.3(8) . . ?
O5 C17 C19 111.7(8) . . ?
O5 C17 C20 110.3(9) . . ?
C19 C17 C18 108.7(8) . . ?
C20 C17 C18 108.6(7) . . ?
C20 C17 C19 109.3(8) . . ?
F3 C18 F5 116.2(11) . . ?
F3 C18 C17 106.2(9) . . ?
F4 C18 F3 114.6(12) . . ?
F4 C18 F5 106.0(10) . . ?
F4 C18 C17 109.6(9) . . ?
F5 C18 C17 103.5(9) . . ?
F6 C19 F7 108.5(10) . . ?
F6 C19 C17 109.9(8) . . ?
F7 C19 C17 109.5(9) . . ?
F8 C19 F6 106.9(9) . . ?
F8 C19 F7 108.8(10) . . ?
F8 C19 C17 113.1(8) . . ?
F9 C20 F10 104.7(11) . . ?
F9 C20 F11 111.2(10) . . ?
F9 C20 C17 113.5(9) . . ?
F10 C20 C17 112.1(9) . . ?
F11 C20 F10 104.7(9) . . ?
F11 C20 C17 110.3(8) . . ?
O2 C21 C22 108.4(9) . . ?
O2 C21 C23 112.3(9) . . ?
O2 C21 C24 106.7(12) . . ?
C22 C21 C23 111.6(11) . . ?
C22 C21 C24 110.5(9) . . ?
C23 C21 C24 107.2(7) . . ?
F12 C22 F13 110.4(12) . . ?
F12 C22 C21 110.3(11) . . ?
F13 C22 C21 107.8(12) . . ?
F14 C22 F12 109.0(13) . . ?
F14 C22 F13 108.7(13) . . ?
F14 C22 C21 110.7(11) . . ?
F15 C23 C21 111.0(7) . . ?
F16 C23 F15 108.4(9) . . ?
F16 C23 F17 106.7(8) . . ?
F16 C23 C21 110.7(9) . . ?
F17 C23 F15 107.2(9) . . ?
F17 C23 C21 112.6(8) . . ?
F18 C24 C21 111.3(9) . . ?
F19 C24 F18 105.7(8) . . ?
F19 C24 F20 110.6(9) . . ?
F19 C24 C21 110.8(8) . . ?
F20 C24 F18 107.0(8) . . ?
F20 C24 C21 111.2(7) . . ?
O3 C25 C26 107.6(9) . . ?
O3 C25 C27 110.0(10) . . ?
O3 C25 C28 110.2(8) . . ?
C26 C25 C27 109.0(8) . . ?
C28 C25 C26 111.0(9) . . ?
C28 C25 C27 109.0(9) . . ?
F21 C26 F22 107.2(13) . . ?
F21 C26 C25 110.9(12) . . ?
F22 C26 C25 111.8(9) . . ?
F23 C26 F21 109.2(12) . . ?
F23 C26 F22 107.0(11) . . ?
F23 C26 C25 110.6(10) . . ?
F24 C27 F25 109.8(13) . . ?
F24 C27 F26 108.0(11) . . ?
F24 C27 C25 110.8(10) . . ?
F25 C27 C25 110.2(10) . . ?
F26 C27 F25 107.2(12) . . ?
F26 C27 C25 110.8(11) . . ?
F27 C28 C25 112.4(9) . . ?
F28 C28 F27 107.4(11) . . ?
F28 C28 C25 111.2(10) . . ?
F29 C28 F27 104.1(12) . . ?
F29 C28 F28 109.9(12) . . ?
F29 C28 C25 111.6(11) . . ?
O4 C29 C30 98.2(8) . . ?
O4 C29 C31 100.7(9) . . ?
O4 C29 C32 121.9(10) . . ?
C31 C29 C30 117.3(10) . . ?
C32 C29 C30 107.5(10) . . ?
C32 C29 C31 111.3(9) . . ?
F30 C30 F31 113.8(13) . . ?
F30 C30 F32 110.2(12) . . ?
F30 C30 C29 113.6(11) . . ?
F31 C30 F32 106.7(13) . . ?
F31 C30 C29 101.7(11) . . ?
F32 C30 C29 110.4(10) . . ?
F33 C31 F34 101.6(14) . . ?
F33 C31 C29 112.4(14) . . ?
F34 C31 C29 111.9(10) . . ?
F35 C31 F33 109.7(15) . . ?
F35 C31 F34 109.8(11) . . ?
F35 C31 C29 111.1(11) . . ?
F36 C32 F37 107.7(15) . . ?
F36 C32 F38 111.4(11) . . ?
F36 C32 C29 107.2(11) . . ?
F37 C32 C29 110.6(14) . . ?
F38 C32 F37 105.1(14) . . ?
F38 C32 C29 114.7(10) . . ?
C8 O1 B1 124.5(5) . . ?
C1 N1 C2 110.4(5) . . ?
C1 N1 C4 124.8(5) . . ?
C2 N1 C4 124.8(5) . . ?
C1 N2 C3 110.4(5) . . ?
C1 N2 C7 124.9(5) . . ?
C3 N2 C7 124.7(5) . . ?
C14 N3 C11 116.2(5) . . ?
B1 N3 C11 123.1(5) . . ?
B1 N3 C14 120.6(5) . . ?
N1 C1 N2 106.2(5) . . ?
N1 C1 B1 128.9(6) . . ?
N2 C1 B1 124.8(5) . . ?
N1 C2 C5 122.8(6) . . ?
C3 C2 N1 106.8(5) . . ?
C3 C2 C5 130.4(6) . . ?
N2 C3 C6 122.4(6) . . ?
C2 C3 N2 106.2(6) . . ?
C2 C3 C6 131.4(6) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 121.7(6) . . ?
O1 C8 C10 120.5(6) . 3_666 ?
C10 C8 C9 117.7(6) 3_666 . ?
F1 C9 C8 119.0(6) . . ?
F1 C9 C10 119.8(6) . . ?
C10 C9 C8 121.2(6) . . ?
F2 C10 C8 119.4(6) . 3_666 ?
F2 C10 C9 119.5(6) . . ?
C9 C10 C8 121.1(6) . 3_666 ?
N3 C11 H11 106.8 . . ?
N3 C11 C12 112.0(5) . . ?
N3 C11 C13 111.3(6) . . ?
C12 C11 H11 106.8 . . ?
C13 C11 H11 106.8 . . ?
C13 C11 C12 112.8(7) . . ?
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 . . ?
N3 C14 H14 107.8 . . ?
N3 C14 C15 109.8(5) . . ?
N3 C14 C16 111.6(6) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 111.9(6) . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 B1 N3 119.1(6) . . ?
O1 B1 C1 117.8(5) . . ?
N3 B1 C1 122.9(6) . . ?
C17A O5A Al1 147(2) . . ?
C25A O3A Al1 146.2(9) . . ?
C21A O2A Al1 158(8) . . ?
C29A O4A Al1 139.4(9) . . ?
O4A C29A C31A 112.4(10) . . ?
O4A C29A C30A 126.5(11) . . ?
O4A C29A C32A 99.8(10) . . ?
C31A C29A C32A 106.3(10) . . ?
C30A C29A C31A 103.8(10) . . ?
C30A C29A C32A 106.5(10) . . ?
O3A C25A C27A 107.2(11) . . ?
O3A C25A C26A 109.8(11) . . ?
O3A C25A C28A 109.8(11) . . ?
C26A C25A C27A 110.5(10) . . ?
C28A C25A C27A 111.5(10) . . ?
C28A C25A C26A 108.1(11) . . ?
F24A C27A F26A 108.1(14) . . ?
F24A C27A F25A 107.9(15) . . ?
F24A C27A C25A 110.4(13) . . ?
F26A C27A F25A 108.4(17) . . ?
F26A C27A C25A 109.5(12) . . ?
F25A C27A C25A 112.3(15) . . ?
F15A C23A F16A 110(2) . . ?
F15A C23A F17A 107(3) . . ?
F15A C23A C21A 109(2) . . ?
F16A C23A F17A 106(2) . . ?
F16A C23A C21A 108(2) . . ?
F17A C23A C21A 117(2) . . ?
F33A C31A F35A 106.1(18) . . ?
F33A C31A F34A 106.3(16) . . ?
F33A C31A C29A 113.0(18) . . ?
F35A C31A F34A 106.2(12) . . ?
F35A C31A C29A 110.5(11) . . ?
F34A C31A C29A 114.1(12) . . ?
O5A C17A C18A 104.8(14) . . ?
O5A C17A C19A 112.6(15) . . ?
O5A C17A C20A 109.4(16) . . ?
C19A C17A C18A 104.8(12) . . ?
C20A C17A C18A 115.0(12) . . ?
C20A C17A C19A 110.2(12) . . ?
F20A C24A F19A 109(2) . . ?
F20A C24A F18A 109(2) . . ?
F20A C24A C21A 109(2) . . ?
F19A C24A F18A 106(2) . . ?
F19A C24A C21A 112(2) . . ?
F18A C24A C21A 112(2) . . ?
F3A C18A C17A 105.8(14) . . ?
F4A C18A F3A 107.0(16) . . ?
F4A C18A C17A 104.9(16) . . ?
F5A C18A F3A 118.2(19) . . ?
F5A C18A F4A 112.8(19) . . ?
F5A C18A C17A 107.1(18) . . ?
F22A C26A C25A 111.0(13) . . ?
F21A C26A F22A 108.7(16) . . ?
F21A C26A C25A 109.4(15) . . ?
F23A C26A F22A 108.0(14) . . ?
F23A C26A F21A 108.6(17) . . ?
F23A C26A C25A 111.0(12) . . ?
F6A C19A F7A 110.3(16) . . ?
F6A C19A F8A 108.2(19) . . ?
F6A C19A C17A 111.1(15) . . ?
F7A C19A F8A 104.3(19) . . ?
F7A C19A C17A 111.5(14) . . ?
F8A C19A C17A 111.2(18) . . ?
F28A C28A C25A 110.0(13) . . ?
F27A C28A F28A 105.2(12) . . ?
F27A C28A C25A 112.1(12) . . ?
F29A C28A F28A 106.3(14) . . ?
F29A C28A F27A 111.5(15) . . ?
F29A C28A C25A 111.4(14) . . ?
F9A C20A F10A 109.2(17) . . ?
F9A C20A F11A 103.9(18) . . ?
F9A C20A C17A 114.0(15) . . ?
F10A C20A F11A 103.2(18) . . ?
F10A C20A C17A 113.1(14) . . ?
F11A C20A C17A 112.5(17) . . ?
F31A C30A F30A 104.4(13) . . ?
F31A C30A F32A 107.7(13) . . ?
F31A C30A C29A 113.4(12) . . ?
F30A C30A F32A 103.1(13) . . ?
F30A C30A C29A 108.3(11) . . ?
F32A C30A C29A 118.5(12) . . ?
O2A C21A C23A 109(6) . . ?
O2A C21A C24A 108(6) . . ?
O2A C21A C22A 115(6) . . ?
C24A C21A C23A 107.1(17) . . ?
C22A C21A C23A 107.7(18) . . ?
C22A C21A C24A 108.7(17) . . ?
F37A C32A C29A 108.9(17) . . ?
F36A C32A F37A 107.7(17) . . ?
F36A C32A C29A 113.1(12) . . ?
F38A C32A F37A 106.7(17) . . ?
F38A C32A F36A 107.6(12) . . ?
F38A C32A C29A 112.4(11) . . ?
F12A C22A F13A 108(2) . . ?
F12A C22A C21A 105(2) . . ?
F13A C22A C21A 111(2) . . ?
F14A C22A F12A 112(3) . . ?
F14A C22A F13A 112(2) . . ?
F14A C22A C21A 109(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O5 C17 C18 168.4(15) . . . . ?
Al1 O5 C17 C19 49(2) . . . . ?
Al1 O5 C17 C20 -73(2) . . . . ?
Al1 O2 C21 C22 -131(2) . . . . ?
Al1 O2 C21 C23 -8(3) . . . . ?
Al1 O2 C21 C24 110(3) . . . . ?
Al1 O3 C25 C26 179.9(12) . . . . ?
Al1 O3 C25 C27 61.2(18) . . . . ?
Al1 O3 C25 C28 -59.0(19) . . . . ?
Al1 O4 C29 C30 144.3(13) . . . . ?
Al1 O4 C29 C31 -95.8(16) . . . . ?
Al1 O4 C29 C32 28(2) . . . . ?
Al1 O5A C17A C18A 172(3) . . . . ?
Al1 O5A C17A C19A 59(4) . . . . ?
Al1 O5A C17A C20A -64(4) . . . . ?
Al1 O3A C25A C27A 172.3(13) . . . . ?
Al1 O3A C25A C26A -67.6(19) . . . . ?
Al1 O3A C25A C28A 51(2) . . . . ?
Al1 O2A C21A C23A -10(30) . . . . ?
Al1 O2A C21A C24A 106(27) . . . . ?
Al1 O2A C21A C22A -132(26) . . . . ?
Al1 O4A C29A C31A 52.5(16) . . . . ?
Al1 O4A C29A C30A -76.2(18) . . . . ?
Al1 O4A C29A C32A 164.8(11) . . . . ?
O5 Al1 O2 C21 -178(3) . . . . ?
O5 Al1 O3 C25 83.1(16) . . . . ?
O5 Al1 O4 C29 63.6(16) . . . . ?
O5 C17 C18 F3 -75.9(12) . . . . ?
O5 C17 C18 F4 159.8(10) . . . . ?
O5 C17 C18 F5 47.0(12) . . . . ?
O5 C17 C19 F6 40.3(12) . . . . ?
O5 C17 C19 F7 -78.8(12) . . . . ?
O5 C17 C19 F8 159.7(10) . . . . ?
O5 C17 C20 F9 -78.1(11) . . . . ?
O5 C17 C20 F10 163.6(9) . . . . ?
O5 C17 C20 F11 47.4(11) . . . . ?
O2 Al1 O5 C17 -23(2) . . . . ?
O2 Al1 O3 C25 -162.1(16) . . . . ?
O2 Al1 O4 C29 -61.7(17) . . . . ?
O2 C21 C22 F12 -74.4(15) . . . . ?
O2 C21 C22 F13 46.1(16) . . . . ?
O2 C21 C22 F14 164.9(14) . . . . ?
O2 C21 C23 F15 39.8(13) . . . . ?
O2 C21 C23 F16 -80.6(13) . . . . ?
O2 C21 C23 F17 160.1(11) . . . . ?
O2 C21 C24 F18 162.7(8) . . . . ?
O2 C21 C24 F19 45.4(11) . . . . ?
O2 C21 C24 F20 -78.0(9) . . . . ?
O3 Al1 O5 C17 88.6(19) . . . . ?
O3 Al1 O2 C21 65(3) . . . . ?
O3 Al1 O4 C29 -178.6(14) . . . . ?
O3 C25 C26 F21 -73.8(14) . . . . ?
O3 C25 C26 F22 166.6(10) . . . . ?
O3 C25 C26 F23 47.5(13) . . . . ?
O3 C25 C27 F24 39.6(13) . . . . ?
O3 C25 C27 F25 161.4(12) . . . . ?
O3 C25 C27 F26 -80.2(12) . . . . ?
O3 C25 C28 F27 165.0(11) . . . . ?
O3 C25 C28 F28 -74.6(13) . . . . ?
O3 C25 C28 F29 48.4(16) . . . . ?
O4 Al1 O5 C17 -156.5(18) . . . . ?
O4 Al1 O2 C21 -53(3) . . . . ?
O4 Al1 O3 C25 -32.6(16) . . . . ?
O4 C29 C30 F30 176.5(12) . . . . ?
O4 C29 C30 F31 53.9(12) . . . . ?
O4 C29 C30 F32 -59.1(13) . . . . ?
O4 C29 C31 F33 -16.6(17) . . . . ?
O4 C29 C31 F34 96.9(11) . . . . ?
O4 C29 C31 F35 -139.9(11) . . . . ?
O4 C29 C32 F36 -28.9(14) . . . . ?
O4 C29 C32 F37 88.2(18) . . . . ?
O4 C29 C32 F38 -153.2(11) . . . . ?
C18 C17 C19 F6 -79.1(9) . . . . ?
C18 C17 C19 F7 161.8(9) . . . . ?
C18 C17 C19 F8 40.3(11) . . . . ?
C18 C17 C20 F9 40.4(11) . . . . ?
C18 C17 C20 F10 -77.9(11) . . . . ?
C18 C17 C20 F11 165.9(9) . . . . ?
C19 C17 C18 F3 45.6(11) . . . . ?
C19 C17 C18 F4 -78.7(10) . . . . ?
C19 C17 C18 F5 168.5(9) . . . . ?
C19 C17 C20 F9 158.7(9) . . . . ?
C19 C17 C20 F10 40.5(12) . . . . ?
C19 C17 C20 F11 -75.7(10) . . . . ?
C20 C17 C18 F3 164.4(10) . . . . ?
C20 C17 C18 F4 40.0(11) . . . . ?
C20 C17 C18 F5 -72.8(10) . . . . ?
C20 C17 C19 F6 162.6(8) . . . . ?
C20 C17 C19 F7 43.5(11) . . . . ?
C20 C17 C19 F8 -78.0(11) . . . . ?
C22 C21 C23 F15 161.8(9) . . . . ?
C22 C21 C23 F16 41.4(11) . . . . ?
C22 C21 C23 F17 -78.0(12) . . . . ?
C22 C21 C24 F18 45.0(12) . . . . ?
C22 C21 C24 F19 -72.3(12) . . . . ?
C22 C21 C24 F20 164.3(9) . . . . ?
C23 C21 C22 F12 161.5(9) . . . . ?
C23 C21 C22 F13 -78.0(12) . . . . ?
C23 C21 C22 F14 40.8(15) . . . . ?
C23 C21 C24 F18 -76.8(9) . . . . ?
C23 C21 C24 F19 165.9(9) . . . . ?
C23 C21 C24 F20 42.5(9) . . . . ?
C24 C21 C22 F12 42.3(13) . . . . ?
C24 C21 C22 F13 162.8(10) . . . . ?
C24 C21 C22 F14 -78.4(16) . . . . ?
C24 C21 C23 F15 -77.1(9) . . . . ?
C24 C21 C23 F16 162.5(8) . . . . ?
C24 C21 C23 F17 43.2(11) . . . . ?
C26 C25 C27 F24 -78.2(13) . . . . ?
C26 C25 C27 F25 43.6(14) . . . . ?
C26 C25 C27 F26 162.0(10) . . . . ?
C26 C25 C28 F27 -75.9(12) . . . . ?
C26 C25 C28 F28 44.5(13) . . . . ?
C26 C25 C28 F29 167.6(13) . . . . ?
C27 C25 C26 F21 45.5(15) . . . . ?
C27 C25 C26 F22 -74.1(12) . . . . ?
C27 C25 C26 F23 166.8(10) . . . . ?
C27 C25 C28 F27 44.2(13) . . . . ?
C27 C25 C28 F28 164.6(11) . . . . ?
C27 C25 C28 F29 -72.4(15) . . . . ?
C28 C25 C26 F21 165.5(13) . . . . ?
C28 C25 C26 F22 46.0(13) . . . . ?
C28 C25 C26 F23 -73.2(13) . . . . ?
C28 C25 C27 F24 160.5(10) . . . . ?
C28 C25 C27 F25 -77.7(13) . . . . ?
C28 C25 C27 F26 40.7(13) . . . . ?
C30 C29 C31 F33 88.4(18) . . . . ?
C30 C29 C31 F34 -158.0(11) . . . . ?
C30 C29 C31 F35 -34.8(15) . . . . ?
C30 C29 C32 F36 -140.7(11) . . . . ?
C30 C29 C32 F37 -23.6(18) . . . . ?
C30 C29 C32 F38 95.0(12) . . . . ?
C31 C29 C30 F30 70.0(15) . . . . ?
C31 C29 C30 F31 -52.7(13) . . . . ?
C31 C29 C30 F32 -165.7(11) . . . . ?
C31 C29 C32 F36 89.6(12) . . . . ?
C31 C29 C32 F37 -153.3(15) . . . . ?
C31 C29 C32 F38 -34.7(14) . . . . ?
C32 C29 C30 F30 -56.3(15) . . . . ?
C32 C29 C30 F31 -178.9(11) . . . . ?
C32 C29 C30 F32 68.1(13) . . . . ?
C32 C29 C31 F33 -147.2(16) . . . . ?
C32 C29 C31 F34 -33.6(13) . . . . ?
C32 C29 C31 F35 89.5(13) . . . . ?
F20A C24A C21A O2A 85(6) . . . . ?
F20A C24A C21A C23A -157(3) . . . . ?
F20A C24A C21A C22A -41(3) . . . . ?
F1 C9 C10 F2 0.6(9) . . . . ?
F1 C9 C10 C8 -179.9(6) . . . 3_666 ?
O1 C8 C9 F1 3.8(9) . . . . ?
O1 C8 C9 C10 -175.2(6) . . . . ?
N1 C1 B1 O1 105.9(8) . . . . ?
N1 C1 B1 N3 -79.1(9) . . . . ?
N1 C2 C3 N2 0.9(7) . . . . ?
N1 C2 C3 C6 -178.6(6) . . . . ?
N2 C1 B1 O1 -69.1(8) . . . . ?
N2 C1 B1 N3 105.9(8) . . . . ?
C1 N1 C2 C3 -0.8(7) . . . . ?
C1 N1 C2 C5 -179.9(6) . . . . ?
C1 N2 C3 C2 -0.7(7) . . . . ?
C1 N2 C3 C6 178.8(6) . . . . ?
C2 N1 C1 N2 0.4(7) . . . . ?
C2 N1 C1 B1 -175.3(6) . . . . ?
C3 N2 C1 N1 0.2(7) . . . . ?
C3 N2 C1 B1 176.1(6) . . . . ?
C4 N1 C1 N2 -177.0(5) . . . . ?
C4 N1 C1 B1 7.2(10) . . . . ?
C4 N1 C2 C3 176.6(6) . . . . ?
C4 N1 C2 C5 -2.5(9) . . . . ?
C5 C2 C3 N2 179.9(6) . . . . ?
C5 C2 C3 C6 0.4(12) . . . . ?
C7 N2 C1 N1 179.4(5) . . . . ?
C7 N2 C1 B1 -4.7(9) . . . . ?
C7 N2 C3 C2 -179.9(5) . . . . ?
C7 N2 C3 C6 -0.4(9) . . . . ?
C8 O1 B1 N3 176.0(6) . . . . ?
C8 O1 B1 C1 -8.7(10) . . . . ?
C8 C9 C10 F2 179.7(6) . . . . ?
C8 C9 C10 C8 -0.8(11) . . . 3_666 ?
C10 C8 C9 F1 179.9(6) 3_666 . . . ?
C10 C8 C9 C10 0.8(11) 3_666 . . . ?
C11 N3 C14 C15 65.0(7) . . . . ?
C11 N3 C14 C16 -59.7(7) . . . . ?
C11 N3 B1 O1 -3.3(9) . . . . ?
C11 N3 B1 C1 -178.3(6) . . . . ?
C14 N3 C11 C12 -113.5(6) . . . . ?
C14 N3 C11 C13 119.2(7) . . . . ?
C14 N3 B1 O1 173.0(6) . . . . ?
C14 N3 B1 C1 -2.0(9) . . . . ?
B1 O1 C8 C9 -66.1(9) . . . . ?
B1 O1 C8 C10 118.0(7) . . . 3_666 ?
B1 N3 C11 C12 63.0(8) . . . . ?
B1 N3 C11 C13 -64.3(8) . . . . ?
B1 N3 C14 C15 -111.5(7) . . . . ?
B1 N3 C14 C16 123.8(7) . . . . ?
F19A C24A C21A O2A -154(6) . . . . ?
F19A C24A C21A C23A -36(3) . . . . ?
F19A C24A C21A C22A 80(3) . . . . ?
F15A C23A C21A O2A 78(7) . . . . ?
F15A C23A C21A C24A -40(3) . . . . ?
F15A C23A C21A C22A -156(2) . . . . ?
F16A C23A C21A O2A -42(7) . . . . ?
F16A C23A C21A C24A -159(3) . . . . ?
F16A C23A C21A C22A 84(3) . . . . ?
F17A C23A C21A O2A -161(7) . . . . ?
F17A C23A C21A C24A 82(3) . . . . ?
F17A C23A C21A C22A -35(3) . . . . ?
F18A C24A C21A O2A -35(6) . . . . ?
F18A C24A C21A C23A 83(3) . . . . ?
F18A C24A C21A C22A -161(3) . . . . ?
O5A Al1 O3A C25A -34(2) . . . . ?
O5A Al1 O2A C21A -167(26) . . . . ?
O5A Al1 O4A C29A -67.6(16) . . . . ?
O5A C17A C18A F3A -68(2) . . . . ?
O5A C17A C18A F4A 178.6(19) . . . . ?
O5A C17A C18A F5A 59(2) . . . . ?
O5A C17A C19A F6A -43(2) . . . . ?
O5A C17A C19A F7A -166.6(18) . . . . ?
O5A C17A C19A F8A 78(2) . . . . ?
O5A C17A C20A F9A -34(2) . . . . ?
O5A C17A C20A F10A -159.7(18) . . . . ?
O5A C17A C20A F11A 84(2) . . . . ?
O3A Al1 O5A C17A 160(3) . . . . ?
O3A Al1 O2A C21A 69(29) . . . . ?
O3A Al1 O4A C29A 56.4(13) . . . . ?
O3A C25A C27A F24A 42.6(16) . . . . ?
O3A C25A C27A F26A -76.3(14) . . . . ?
O3A C25A C27A F25A 163.2(17) . . . . ?
O3A C25A C26A F22A 165.8(14) . . . . ?
O3A C25A C26A F21A -74.2(17) . . . . ?
O3A C25A C26A F23A 45.6(15) . . . . ?
O3A C25A C28A F28A -82.2(15) . . . . ?
O3A C25A C28A F27A 161.1(13) . . . . ?
O3A C25A C28A F29A 35.4(17) . . . . ?
O2A Al1 O5A C17A 38(6) . . . . ?
O2A Al1 O3A C25A 91(5) . . . . ?
O2A Al1 O4A C29A 169(4) . . . . ?
O2A C21A C22A F12A 69(6) . . . . ?
O2A C21A C22A F13A -48(6) . . . . ?
O2A C21A C22A F14A -171(6) . . . . ?
O4A Al1 O5A C17A -79(4) . . . . ?
O4A Al1 O3A C25A -160.7(16) . . . . ?
O4A Al1 O2A C21A -42(29) . . . . ?
O4A C29A C31A F33A -67(2) . . . . ?
O4A C29A C31A F35A 51.7(15) . . . . ?
O4A C29A C31A F34A 171.4(12) . . . . ?
O4A C29A C30A F31A -27.7(19) . . . . ?
O4A C29A C30A F30A -143.1(15) . . . . ?
O4A C29A C30A F32A 100.0(17) . . . . ?
O4A C29A C32A F37A 66.5(19) . . . . ?
O4A C29A C32A F36A -53.2(14) . . . . ?
O4A C29A C32A F38A -175.4(12) . . . . ?
C27A C25A C26A F22A -76.1(16) . . . . ?
C27A C25A C26A F21A 43.9(18) . . . . ?
C27A C25A C26A F23A 163.7(13) . . . . ?
C27A C25A C28A F28A 159.1(14) . . . . ?
C27A C25A C28A F27A 42.5(16) . . . . ?
C27A C25A C28A F29A -83.3(16) . . . . ?
C23A C21A C22A F12A -53(3) . . . . ?
C23A C21A C22A F13A -170(3) . . . . ?
C23A C21A C22A F14A 67(3) . . . . ?
C31A C29A C30A F31A -159.8(12) . . . . ?
C31A C29A C30A F30A 84.9(13) . . . . ?
C31A C29A C30A F32A -32.0(15) . . . . ?
C31A C29A C32A F37A -176.5(18) . . . . ?
C31A C29A C32A F36A 63.8(14) . . . . ?
C31A C29A C32A F38A -58.4(14) . . . . ?
C24A C21A C22A F12A -169(3) . . . . ?
C24A C21A C22A F13A 74(3) . . . . ?
C24A C21A C22A F14A -49(3) . . . . ?
C18A C17A C19A F6A -156.5(15) . . . . ?
C18A C17A C19A F7A 80.0(17) . . . . ?
C18A C17A C19A F8A -36(2) . . . . ?
C18A C17A C20A F9A 83(2) . . . . ?
C18A C17A C20A F10A -42.1(19) . . . . ?
C18A C17A C20A F11A -159(2) . . . . ?
C26A C25A C27A F24A -77.0(16) . . . . ?
C26A C25A C27A F26A 164.1(12) . . . . ?
C26A C25A C27A F25A 43.5(19) . . . . ?
C26A C25A C28A F28A 37.5(16) . . . . ?
C26A C25A C28A F27A -79.1(14) . . . . ?
C26A C25A C28A F29A 155.1(14) . . . . ?
C19A C17A C18A F3A 50.3(17) . . . . ?
C19A C17A C18A F4A -62.6(17) . . . . ?
C19A C17A C18A F5A 177(2) . . . . ?
C19A C17A C20A F9A -158.4(17) . . . . ?
C19A C17A C20A F10A 76.0(18) . . . . ?
C19A C17A C20A F11A -40(2) . . . . ?
C28A C25A C27A F24A 162.8(14) . . . . ?
C28A C25A C27A F26A 43.9(16) . . . . ?
C28A C25A C27A F25A -76.6(19) . . . . ?
C28A C25A C26A F22A 46.1(16) . . . . ?
C28A C25A C26A F21A 166.1(16) . . . . ?
C28A C25A C26A F23A -74.1(15) . . . . ?
C20A C17A C18A F3A 171.5(15) . . . . ?
C20A C17A C18A F4A 58.5(18) . . . . ?
C20A C17A C18A F5A -62(2) . . . . ?
C20A C17A C19A F6A 79.3(17) . . . . ?
C20A C17A C19A F7A -44.2(18) . . . . ?
C20A C17A C19A F8A -160(2) . . . . ?
C30A C29A C31A F33A 73(2) . . . . ?
C30A C29A C31A F35A -168.5(12) . . . . ?
C30A C29A C31A F34A -48.9(14) . . . . ?
C30A C29A C32A F37A -66(2) . . . . ?
C30A C29A C32A F36A 173.9(13) . . . . ?
C30A C29A C32A F38A 51.8(15) . . . . ?
C32A C29A C31A F33A -175.2(18) . . . . ?
C32A C29A C31A F35A -56.5(14) . . . . ?
C32A C29A C31A F34A 63.2(14) . . . . ?
C32A C29A C30A F31A 88.3(14) . . . . ?
C32A C29A C30A F30A -27.1(15) . . . . ?
C32A C29A C30A F32A -144.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT220_7_WCA_2             
;
PROBLEM: NonSolvent Resd 1 F Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Fluorine atoms belong to the [Al(OC4F9)4]- anion with lots of 
conformational freedom. Wrong atom type selection is unlikely. 
;
_vrf_PLAT340_7_WCA_2             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0103 Ang.
RESPONSE: The warning stems from weak diffracting power of (all) crystals 
and the disorder in the anion which rised the R1 index.
;
# end Validation Reply Form
