# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2163474'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H36 B Br N P'
_chemical_formula_sum            'C22 H36 B Br N P'
_chemical_formula_weight         436.21
_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'
N N 0.0061 0.0033 '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      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                   9.933(4)
_cell_length_b                   10.340(3)
_cell_length_c                   11.952(3)
_cell_angle_alpha                78.12(2)
_cell_angle_beta                 89.80(3)
_cell_angle_gamma                71.83(2)
_cell_volume                     1139.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5863
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.82
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.6451
_exptl_absorpt_correction_T_min  0.2462
_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. Afterwards scaling of reflection intensities was performed within STOE LANA. 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. Finally a spherical absorption correction was done within STOE LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13150
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.228
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_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                5007
_reflns_number_total             6101
_reflns_special_details          'reflections have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area LANA 1.71.6.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.060
_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)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0907
_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:
 C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.63373(2) 0.57107(2) 0.17299(2) 0.02581(7) Uani 1 1 d . . . . .
C1 C 0.33530(18) 0.88644(16) 0.17743(14) 0.0177(3) Uani 1 1 d . . . . .
P1 P 0.30531(4) 0.72136(4) 0.25668(3) 0.01478(9) Uani 1 1 d . . . . .
N1 N 0.45851(15) 0.42411(14) 0.30762(12) 0.0155(3) Uani 1 1 d . . . . .
B1 B 0.46256(19) 0.55404(19) 0.24937(15) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.1990(2) 1.00341(18) 0.19049(18) 0.0256(4) Uani 1 1 d . . . . .
H2A H 0.118288 0.993032 0.150507 0.038 Uiso 1 1 calc GR . . . .
H2B H 0.210054 1.094165 0.157340 0.038 Uiso 1 1 calc GR . . . .
H2C H 0.182056 0.997415 0.271939 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.3596(2) 0.8961(2) 0.05056(16) 0.0267(4) Uani 1 1 d . . . . .
H3A H 0.446013 0.821857 0.041456 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.370139 0.986938 0.017069 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.278273 0.885579 0.011482 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.4585(2) 0.90719(18) 0.24033(17) 0.0249(4) Uani 1 1 d . . . . .
H4A H 0.438257 0.906126 0.320752 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.470033 0.996922 0.204337 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.546149 0.831799 0.236131 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.16522(18) 0.70596(16) 0.16470(14) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.02505(19) 0.75017(17) 0.19602(16) 0.0213(3) Uani 1 1 d . . . . .
H6 H 0.005345 0.787095 0.262972 0.026 Uiso 1 1 calc R . . . .
C7 C -0.0860(2) 0.74095(19) 0.13072(17) 0.0253(4) Uani 1 1 d . . . . .
H7 H -0.180713 0.772760 0.152596 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0586(2) 0.68562(19) 0.03422(17) 0.0260(4) Uani 1 1 d . . . . .
H8 H -0.134029 0.677359 -0.009447 0.031 Uiso 1 1 calc R . . . .
C9 C 0.0795(2) 0.64209(19) 0.00113(16) 0.0245(4) Uani 1 1 d . . . . .
H9 H 0.098317 0.605866 -0.066209 0.029 Uiso 1 1 calc R . . . .
C10 C 0.19038(19) 0.65135(18) 0.06623(15) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.284719 0.620068 0.043431 0.024 Uiso 1 1 calc R . . . .
C11 C 0.57608(17) 0.28801(16) 0.32911(14) 0.0163(3) Uani 1 1 d . . . . .
H11 H 0.534955 0.218838 0.375172 0.020 Uiso 1 1 calc R . . . .
C12 C 0.69914(19) 0.28796(17) 0.40542(15) 0.0212(4) Uani 1 1 d . . . . .
H12A H 0.662421 0.320276 0.475353 0.025 Uiso 1 1 calc R . . . .
H12B H 0.746835 0.352898 0.364025 0.025 Uiso 1 1 calc R . . . .
C13 C 0.80601(19) 0.14067(18) 0.43881(16) 0.0238(4) Uani 1 1 d . . . . .
H13A H 0.888358 0.142802 0.483977 0.029 Uiso 1 1 calc R . . . .
H13B H 0.760870 0.078218 0.487437 0.029 Uiso 1 1 calc R . . . .
C14 C 0.85694(18) 0.08387(18) 0.33318(16) 0.0226(4) Uani 1 1 d . . . . .
H14A H 0.922488 -0.012634 0.357112 0.027 Uiso 1 1 calc R . . . .
H14B H 0.909838 0.141391 0.288202 0.027 Uiso 1 1 calc R . . . .
C15 C 0.73290(19) 0.08465(18) 0.25862(15) 0.0221(4) Uani 1 1 d . . . . .
H15A H 0.684685 0.021103 0.301544 0.027 Uiso 1 1 calc R . . . .
H15B H 0.768852 0.049928 0.189452 0.027 Uiso 1 1 calc R . . . .
C16 C 0.62566(19) 0.23215(17) 0.22234(15) 0.0195(3) Uani 1 1 d . . . . .
H16A H 0.670785 0.294330 0.173347 0.023 Uiso 1 1 calc R . . . .
H16B H 0.543304 0.229288 0.177648 0.023 Uiso 1 1 calc R . . . .
C17 C 0.32575(17) 0.41323(16) 0.36018(14) 0.0161(3) Uani 1 1 d . . . . .
H17 H 0.257973 0.510369 0.346228 0.019 Uiso 1 1 calc R . . . .
C18 C 0.34386(19) 0.35965(18) 0.49057(15) 0.0212(3) Uani 1 1 d . . . . .
H18A H 0.408925 0.262533 0.509448 0.025 Uiso 1 1 calc R . . . .
H18B H 0.385993 0.417811 0.526081 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1997(2) 0.3653(2) 0.53815(17) 0.0271(4) Uani 1 1 d . . . . .
H19A H 0.212902 0.325492 0.621629 0.033 Uiso 1 1 calc R . . . .
H19B H 0.138444 0.463639 0.526207 0.033 Uiso 1 1 calc R . . . .
C20 C 0.1265(2) 0.2847(2) 0.48044(19) 0.0306(4) Uani 1 1 d . . . . .
H20A H 0.182170 0.184350 0.500183 0.037 Uiso 1 1 calc R . . . .
H20B H 0.031213 0.295620 0.509858 0.037 Uiso 1 1 calc R . . . .
C21 C 0.1114(2) 0.3349(2) 0.35088(18) 0.0279(4) Uani 1 1 d . . . . .
H21A H 0.045526 0.431574 0.330605 0.034 Uiso 1 1 calc R . . . .
H21B H 0.070279 0.275328 0.316303 0.034 Uiso 1 1 calc R . . . .
C22 C 0.25546(19) 0.33037(18) 0.30158(16) 0.0217(3) Uani 1 1 d . . . . .
H22A H 0.317918 0.232433 0.313526 0.026 Uiso 1 1 calc R . . . .
H22B H 0.241481 0.370302 0.218133 0.026 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
Br1 B1 1.966(2) . ?
C1 P1 1.8838(17) . ?
C1 C2 1.541(2) . ?
C1 C3 1.523(2) . ?
C1 C4 1.532(3) . ?
P1 B1 1.9536(19) . ?
P1 C5 1.8414(19) . ?
N1 B1 1.393(2) . ?
N1 C11 1.496(2) . ?
N1 C17 1.485(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.399(2) . ?
C5 C10 1.396(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.528(2) . ?
C11 C16 1.525(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.538(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 1.0000 . ?
C17 C18 1.534(2) . ?
C17 C22 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 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
C2 C1 P1 104.54(12) . . ?
C3 C1 P1 116.09(13) . . ?
C3 C1 C2 108.93(15) . . ?
C3 C1 C4 110.75(16) . . ?
C4 C1 P1 108.37(11) . . ?
C4 C1 C2 107.71(15) . . ?
C1 P1 B1 112.92(8) . . ?
C5 P1 C1 102.52(8) . . ?
C5 P1 B1 101.88(8) . . ?
B1 N1 C11 127.94(14) . . ?
B1 N1 C17 118.99(13) . . ?
C17 N1 C11 113.04(13) . . ?
P1 B1 Br1 119.93(10) . . ?
N1 B1 Br1 120.09(12) . . ?
N1 B1 P1 119.70(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 118.06(14) . . ?
C10 C5 P1 124.04(13) . . ?
C10 C5 C6 117.90(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.10(18) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.03(18) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.81(18) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.17(18) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.98(17) . . ?
C9 C10 H10 119.5 . . ?
N1 C11 H11 105.3 . . ?
N1 C11 C12 112.27(14) . . ?
N1 C11 C16 115.11(13) . . ?
C12 C11 H11 105.3 . . ?
C16 C11 H11 105.3 . . ?
C16 C11 C12 112.56(14) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 110.00(15) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.04(15) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.14(15) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.24(15) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 109.19(14) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N1 C17 H17 106.2 . . ?
N1 C17 C18 113.59(14) . . ?
N1 C17 C22 112.30(14) . . ?
C18 C17 H17 106.2 . . ?
C22 C17 H17 106.2 . . ?
C22 C17 C18 111.77(14) . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C17 109.79(15) . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.58(16) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 111.88(16) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.40(17) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C17 C22 C21 110.17(15) . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?


_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_D
_database_code_depnum_ccdc_archive 'CCDC 2184829'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_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 -, C35 H46 B N O P +'
_chemical_formula_sum            'C51 H46 Al B F36 N O5 P'
_chemical_formula_weight         1505.65
_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'
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      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                   12.7439(9)
_cell_length_b                   15.5369(12)
_cell_length_c                   16.9795(12)
_cell_angle_alpha                108.554(5)
_cell_angle_beta                 92.179(6)
_cell_angle_gamma                107.303(6)
_cell_volume                     3010.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21596
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.219
_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    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23915
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                7045
_reflns_number_total             11775
_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         0.698
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         11775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²+2.1988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2064
_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:
 C14(H14), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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 0.38892(9) 0.24785(7) 0.68749(7) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.5046(3) 0.14465(19) 0.64847(17) 0.0469(7) Uani 1 1 d . . . . .
N1 N 0.5725(3) 0.2299(2) 0.8009(2) 0.0385(8) Uani 1 1 d . . . . .
C1 C 0.4258(4) 0.1586(3) 0.5925(3) 0.0446(10) Uani 1 1 d . . . . .
C2 C 0.4892(4) 0.2074(3) 0.5369(3) 0.0446(10) Uani 1 1 d . . . . .
C3 C 0.4499(4) 0.1829(3) 0.4523(3) 0.0488(11) Uani 1 1 d . . . . .
H3 H 0.382399 0.131663 0.427809 0.059 Uiso 1 1 calc R . . . .
C4 C 0.5072(4) 0.2317(3) 0.4028(3) 0.0553(12) Uani 1 1 d . . . . .
H4 H 0.478767 0.214240 0.345364 0.066 Uiso 1 1 calc R . . . .
C5 C 0.6064(4) 0.3061(3) 0.4385(3) 0.0584(13) Uani 1 1 d . . . . .
H5 H 0.646696 0.340166 0.405645 0.070 Uiso 1 1 calc R . . . .
C6 C 0.6458(4) 0.3302(3) 0.5223(3) 0.0543(12) Uani 1 1 d . . . . .
H6 H 0.713497 0.381379 0.546739 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5894(4) 0.2818(3) 0.5712(3) 0.0497(11) Uani 1 1 d . . . . .
H7 H 0.618814 0.299084 0.628365 0.060 Uiso 1 1 calc R . . . .
C8 C 0.3332(4) 0.0658(3) 0.5489(2) 0.0424(10) Uani 1 1 d . . . . .
C9 C 0.2375(4) 0.0666(3) 0.5084(3) 0.0469(11) Uani 1 1 d . . . . .
H9 H 0.231268 0.125594 0.507214 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1503(4) -0.0184(3) 0.4695(3) 0.0539(12) Uani 1 1 d . . . . .
H10 H 0.084893 -0.017361 0.441454 0.065 Uiso 1 1 calc R . . . .
C11 C 0.1586(5) -0.1038(3) 0.4715(3) 0.0601(14) Uani 1 1 d . . . . .
H11 H 0.098507 -0.161705 0.445473 0.072 Uiso 1 1 calc R . . . .
C12 C 0.2528(5) -0.1057(3) 0.5106(3) 0.0597(14) Uani 1 1 d . . . . .
H12 H 0.258233 -0.165262 0.511046 0.072 Uiso 1 1 calc R . . . .
C13 C 0.3411(4) -0.0215(3) 0.5499(3) 0.0516(11) Uani 1 1 d . . . . .
H13 H 0.406296 -0.023365 0.577323 0.062 Uiso 1 1 calc R . . . .
C14 C 0.6571(3) 0.1814(3) 0.8061(3) 0.0421(10) Uani 1 1 d . . . . .
H14 H 0.694301 0.208878 0.865747 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7465(4) 0.2035(3) 0.7528(3) 0.0489(11) Uani 1 1 d . . . . .
H15A H 0.780537 0.273984 0.768609 0.059 Uiso 1 1 calc R . . . .
H15B H 0.713126 0.177161 0.692906 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8359(4) 0.1596(3) 0.7649(3) 0.0579(12) Uani 1 1 d . . . . .
H16A H 0.890749 0.170544 0.726424 0.069 Uiso 1 1 calc R . . . .
H16B H 0.875355 0.192027 0.823195 0.069 Uiso 1 1 calc R . . . .
C17 C 0.7866(5) 0.0530(3) 0.7481(3) 0.0613(13) Uani 1 1 d . . . . .
H17A H 0.845782 0.028528 0.761820 0.074 Uiso 1 1 calc R . . . .
H17B H 0.757320 0.019443 0.687615 0.074 Uiso 1 1 calc R . . . .
C18 C 0.6938(4) 0.0303(3) 0.7992(3) 0.0552(12) Uani 1 1 d . . . . .
H18A H 0.724997 0.055953 0.859527 0.066 Uiso 1 1 calc R . . . .
H18B H 0.659757 -0.040256 0.782691 0.066 Uiso 1 1 calc R . . . .
C19 C 0.6036(4) 0.0741(3) 0.7860(3) 0.0482(11) Uani 1 1 d . . . . .
H19A H 0.566299 0.043575 0.727075 0.058 Uiso 1 1 calc R . . . .
H19B H 0.546982 0.062247 0.823086 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5623(3) 0.3010(3) 0.8799(3) 0.0412(9) Uani 1 1 d . . . . .
H20 H 0.506861 0.329571 0.865428 0.049 Uiso 1 1 calc R . . . .
C21 C 0.6720(3) 0.3840(3) 0.9189(3) 0.0436(10) Uani 1 1 d . . . . .
H21A H 0.730022 0.358401 0.932500 0.052 Uiso 1 1 calc R . . . .
H21B H 0.697047 0.416491 0.878091 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6552(4) 0.4563(3) 0.9988(3) 0.0486(11) Uani 1 1 d . . . . .
H22A H 0.726720 0.508206 1.024594 0.058 Uiso 1 1 calc R . . . .
H22B H 0.601501 0.485518 0.984341 0.058 Uiso 1 1 calc R . . . .
C23 C 0.6126(4) 0.4080(3) 1.0614(3) 0.0529(12) Uani 1 1 d . . . . .
H23A H 0.601560 0.455924 1.112158 0.063 Uiso 1 1 calc R . . . .
H23B H 0.668244 0.381999 1.078442 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5024(4) 0.3263(3) 1.0230(3) 0.0496(11) Uani 1 1 d . . . . .
H24A H 0.445011 0.352916 1.009973 0.060 Uiso 1 1 calc R . . . .
H24B H 0.477156 0.294125 1.063975 0.060 Uiso 1 1 calc R . . . .
C25 C 0.5167(4) 0.2529(3) 0.9424(3) 0.0452(10) Uani 1 1 d . . . . .
H25A H 0.568194 0.221428 0.956497 0.054 Uiso 1 1 calc R . . . .
H25B H 0.444064 0.202706 0.916530 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2532(4) 0.2146(3) 0.7246(3) 0.0452(10) Uani 1 1 d . . . . .
C27 C 0.2247(4) 0.1138(3) 0.7305(3) 0.0545(12) Uani 1 1 d . . . . .
H27A H 0.208696 0.065814 0.673864 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.159383 0.101432 0.759077 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.287842 0.109875 0.762310 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.1599(4) 0.2232(3) 0.6717(3) 0.0505(11) Uani 1 1 d . . . . .
H28A H 0.180503 0.288443 0.669885 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.091535 0.209726 0.696824 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.147687 0.176954 0.614593 0.076 Uiso 1 1 calc GR . . . .
C29 C 0.2691(4) 0.2891(3) 0.8151(3) 0.0534(12) Uani 1 1 d . . . . .
H29A H 0.322766 0.280288 0.852211 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.197679 0.279199 0.836540 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.296652 0.354314 0.813403 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.4253(3) 0.3670(3) 0.6821(3) 0.0414(10) Uani 1 1 d . . . . .
C31 C 0.3775(4) 0.3817(3) 0.6140(3) 0.0471(11) Uani 1 1 d . . . . .
H31 H 0.324344 0.329578 0.571353 0.057 Uiso 1 1 calc R . . . .
C32 C 0.4080(4) 0.4718(3) 0.6095(3) 0.0536(12) Uani 1 1 d . . . . .
H32 H 0.375928 0.482388 0.563467 0.064 Uiso 1 1 calc R . . . .
C33 C 0.4855(4) 0.5480(3) 0.6717(3) 0.0547(12) Uani 1 1 d . . . . .
H33 H 0.505232 0.610620 0.668476 0.066 Uiso 1 1 calc R . . . .
C34 C 0.5338(4) 0.5337(3) 0.7375(3) 0.0552(12) Uani 1 1 d . . . . .
H34 H 0.588331 0.585858 0.779175 0.066 Uiso 1 1 calc R . . . .
C35 C 0.5026(4) 0.4422(3) 0.7434(3) 0.0503(11) Uani 1 1 d . . . . .
H35 H 0.534705 0.432049 0.789650 0.060 Uiso 1 1 calc R . . . .
B1 B 0.5068(4) 0.2084(3) 0.7277(3) 0.0430(11) Uani 1 1 d . . . . .
Al1 Al 0.97343(10) 0.28748(7) 0.20973(7) 0.0358(3) Uani 1 1 d . . . . .
F1 F 1.2072(2) 0.41269(19) 0.33598(18) 0.0639(8) Uani 1 1 d . . . . .
F2 F 1.2442(2) 0.2816(2) 0.28273(18) 0.0735(9) Uani 1 1 d . . . . .
F3 F 1.2826(2) 0.3584(2) 0.41675(17) 0.0665(8) Uani 1 1 d . . . . .
F4 F 1.0690(3) 0.12039(19) 0.26079(18) 0.0703(8) Uani 1 1 d . . . . .
F5 F 1.1811(3) 0.1651(2) 0.3758(2) 0.0775(9) Uani 1 1 d . . . . .
F6 F 1.0019(3) 0.1256(2) 0.3774(2) 0.0766(9) Uani 1 1 d . . . . .
F7 F 1.1003(3) 0.41539(19) 0.47193(19) 0.0791(9) Uani 1 1 d . . . . .
F8 F 1.1198(3) 0.2948(2) 0.50463(17) 0.0739(9) Uani 1 1 d . . . . .
F9 F 0.9604(2) 0.2895(2) 0.45375(17) 0.0670(8) Uani 1 1 d . . . . .
F10 F 1.2209(2) 0.39541(17) 0.14350(16) 0.0587(7) Uani 1 1 d . . . . .
F11 F 1.2362(2) 0.33584(18) 0.01350(17) 0.0617(7) Uani 1 1 d . . . . .
F12 F 1.0942(3) 0.3818(2) 0.04835(18) 0.0651(8) Uani 1 1 d . . . . .
F13 F 1.2776(2) 0.2363(2) 0.11650(19) 0.0664(8) Uani 1 1 d . . . . .
F14 F 1.1406(3) 0.10388(19) 0.0848(2) 0.0849(11) Uani 1 1 d . . . . .
F15 F 1.2116(3) 0.1525(2) -0.01268(19) 0.0795(10) Uani 1 1 d . . . . .
F16 F 1.0450(3) 0.1974(3) -0.07799(18) 0.0940(12) Uani 1 1 d . . . . .
F17 F 0.9223(2) 0.2177(3) 0.00423(19) 0.0826(10) Uani 1 1 d . . . . .
F18 F 0.9711(3) 0.0918(2) -0.0234(2) 0.0950(13) Uani 1 1 d . . . . .
F19 F 0.7603(2) 0.22437(18) 0.32245(16) 0.0631(8) Uani 1 1 d . . . . .
F20 F 0.8087(2) 0.09869(18) 0.27920(17) 0.0623(7) Uani 1 1 d . . . . .
F21 F 0.6360(2) 0.08522(19) 0.26676(18) 0.0687(8) Uani 1 1 d . . . . .
F22 F 0.6533(3) 0.2030(2) 0.0846(2) 0.0836(10) Uani 1 1 d . . . . .
F23 F 0.6126(2) 0.2326(2) 0.2096(2) 0.0797(10) Uani 1 1 d . . . . .
F24 F 0.5507(2) 0.0886(2) 0.1199(2) 0.0773(9) Uani 1 1 d . . . . .
F25 F 0.7356(3) 0.0535(2) 0.03327(17) 0.0766(10) Uani 1 1 d . . . . .
F26 F 0.8577(2) 0.05469(17) 0.12453(19) 0.0662(8) Uani 1 1 d . . . . .
F27 F 0.6845(2) -0.02082(16) 0.11989(18) 0.0656(8) Uani 1 1 d . . . . .
F28 F 0.8930(2) 0.44327(19) 0.10282(16) 0.0602(7) Uani 1 1 d . . . . .
F29 F 1.0487(2) 0.55719(18) 0.14616(17) 0.0603(7) Uani 1 1 d . . . . .
F30 F 0.8988(3) 0.5824(2) 0.18577(19) 0.0706(8) Uani 1 1 d . . . . .
F31 F 0.7728(2) 0.42177(18) 0.22844(17) 0.0592(7) Uani 1 1 d . . . . .
F32 F 0.8508(2) 0.55220(17) 0.33319(17) 0.0598(7) Uani 1 1 d . . . . .
F33 F 0.8649(2) 0.41853(16) 0.33538(16) 0.0542(7) Uani 1 1 d . . . . .
F34 F 1.0594(2) 0.65342(16) 0.32483(18) 0.0660(8) Uani 1 1 d . . . . .
F35 F 1.1651(2) 0.56782(17) 0.28515(17) 0.0571(7) Uani 1 1 d . . . . .
F36 F 1.0684(2) 0.55112(18) 0.38352(16) 0.0610(7) Uani 1 1 d . . . . .
O2 O 1.0101(2) 0.27602(19) 0.30398(17) 0.0434(7) Uani 1 1 d . . . . .
O3 O 1.0550(2) 0.24220(18) 0.14031(17) 0.0443(7) Uani 1 1 d . . . . .
O4 O 0.8333(2) 0.22784(18) 0.17840(17) 0.0424(7) Uani 1 1 d . . . . .
O5 O 0.9990(2) 0.40475(17) 0.21704(18) 0.0425(7) Uani 1 1 d . . . . .
C36 C 1.0892(4) 0.2744(3) 0.3578(3) 0.0460(10) Uani 1 1 d . . . . .
C37 C 1.2071(4) 0.3343(4) 0.3498(3) 0.0582(13) Uani 1 1 d . . . . .
C38 C 1.0844(5) 0.1696(4) 0.3427(3) 0.0632(13) Uani 1 1 d . . . . .
C39 C 1.0659(5) 0.3190(4) 0.4486(3) 0.0651(14) Uani 1 1 d . . . . .
C40 C 1.0993(4) 0.2381(3) 0.0687(3) 0.0483(11) Uani 1 1 d . . . . .
C41 C 1.1642(4) 0.3391(3) 0.0692(3) 0.0547(13) Uani 1 1 d . . . . .
C42 C 1.0090(5) 0.1838(4) -0.0082(3) 0.0721(17) Uani 1 1 d . . . . .
C43 C 1.1841(5) 0.1815(3) 0.0649(3) 0.0634(15) Uani 1 1 d . . . . .
C44 C 0.7443(3) 0.1515(3) 0.1740(3) 0.0435(10) Uani 1 1 d . . . . .
C45 C 0.7365(4) 0.1395(3) 0.2617(3) 0.0538(12) Uani 1 1 d . . . . .
C46 C 0.6381(4) 0.1686(4) 0.1467(4) 0.0637(14) Uani 1 1 d . . . . .
C47 C 0.7552(4) 0.0576(3) 0.1120(3) 0.0557(13) Uani 1 1 d . . . . .
C48 C 0.9707(3) 0.4861(3) 0.2448(3) 0.0430(10) Uani 1 1 d . . . . .
C49 C 0.9530(4) 0.5176(3) 0.1688(3) 0.0539(12) Uani 1 1 d . . . . .
C50 C 0.8631(4) 0.4692(3) 0.2858(3) 0.0495(11) Uani 1 1 d . . . . .
C51 C 1.0663(4) 0.5654(3) 0.3103(3) 0.0522(12) Uani 1 1 d . . . . .


_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 C1 1.941(4) . ?
P1 C26 1.848(4) . ?
P1 C30 1.803(4) . ?
P1 B1 1.958(5) . ?
O1 C1 1.465(5) . ?
O1 B1 1.387(5) . ?
N1 C14 1.502(6) . ?
N1 C20 1.480(5) . ?
N1 B1 1.359(6) . ?
C1 C2 1.507(6) . ?
C1 C8 1.504(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 C13 1.394(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.509(6) . ?
C14 C19 1.519(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.512(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.542(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.539(5) . ?
C20 C25 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.535(6) . ?
C26 C28 1.525(7) . ?
C26 C29 1.565(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.399(6) . ?
C30 C35 1.372(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(6) . ?
C35 H35 0.9500 . ?
Al1 O2 1.728(3) . ?
Al1 O3 1.722(3) . ?
Al1 O4 1.721(3) . ?
Al1 O5 1.715(3) . ?
F1 C37 1.312(6) . ?
F2 C37 1.367(6) . ?
F3 C37 1.338(6) . ?
F4 C38 1.331(6) . ?
F5 C38 1.365(6) . ?
F6 C38 1.340(6) . ?
F7 C39 1.345(6) . ?
F8 C39 1.360(6) . ?
F9 C39 1.301(6) . ?
F10 C41 1.316(5) . ?
F11 C41 1.343(5) . ?
F12 C41 1.354(6) . ?
F13 C43 1.325(6) . ?
F14 C43 1.324(5) . ?
F15 C43 1.346(5) . ?
F16 C42 1.343(6) . ?
F17 C42 1.356(7) . ?
F18 C42 1.298(6) . ?
F19 C45 1.330(5) . ?
F20 C45 1.335(6) . ?
F21 C45 1.330(5) . ?
F22 C46 1.321(6) . ?
F23 C46 1.333(6) . ?
F24 C46 1.331(5) . ?
F25 C47 1.328(6) . ?
F26 C47 1.332(6) . ?
F27 C47 1.333(5) . ?
F28 C49 1.327(5) . ?
F29 C49 1.325(5) . ?
F30 C49 1.349(5) . ?
F31 C50 1.330(5) . ?
F32 C50 1.343(5) . ?
F33 C50 1.327(5) . ?
F34 C51 1.341(5) . ?
F35 C51 1.339(5) . ?
F36 C51 1.332(5) . ?
O2 C36 1.346(5) . ?
O3 C40 1.351(5) . ?
O4 C44 1.356(4) . ?
O5 C48 1.361(5) . ?
C36 C37 1.551(6) . ?
C36 C38 1.547(7) . ?
C36 C39 1.557(6) . ?
C40 C41 1.538(6) . ?
C40 C42 1.532(7) . ?
C40 C43 1.575(7) . ?
C44 C45 1.561(6) . ?
C44 C46 1.538(7) . ?
C44 C47 1.552(6) . ?
C48 C49 1.550(7) . ?
C48 C50 1.552(6) . ?
C48 C51 1.539(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 B1 71.2(2) . . ?
C26 P1 C1 121.17(18) . . ?
C26 P1 B1 117.9(2) . . ?
C30 P1 C1 112.32(18) . . ?
C30 P1 C26 111.06(19) . . ?
C30 P1 B1 118.2(2) . . ?
B1 O1 C1 105.4(3) . . ?
C20 N1 C14 116.7(3) . . ?
B1 N1 C14 121.9(3) . . ?
B1 N1 C20 121.4(4) . . ?
O1 C1 P1 90.7(2) . . ?
O1 C1 C2 108.8(4) . . ?
O1 C1 C8 110.3(3) . . ?
C2 C1 P1 112.4(3) . . ?
C8 C1 P1 114.9(3) . . ?
C8 C1 C2 116.5(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 C7 118.2(4) . . ?
C7 C2 C1 119.3(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C1 119.8(4) . . ?
C9 C8 C13 119.1(4) . . ?
C13 C8 C1 121.1(4) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
N1 C14 H14 106.9 . . ?
N1 C14 C15 111.7(3) . . ?
N1 C14 C19 112.0(3) . . ?
C15 C14 H14 106.9 . . ?
C15 C14 C19 112.0(3) . . ?
C19 C14 H14 106.9 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.3(4) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.7(4) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.1(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.5(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C14 C19 C18 109.3(4) . . ?
C14 C19 H19A 109.8 . . ?
C14 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N1 C20 H20 107.1 . . ?
N1 C20 C21 112.5(3) . . ?
N1 C20 C25 111.3(3) . . ?
C21 C20 H20 107.1 . . ?
C25 C20 H20 107.1 . . ?
C25 C20 C21 111.5(3) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 110.0(3) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.0(3) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.7(4) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.3(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C20 C25 C24 111.1(3) . . ?
C20 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 P1 110.3(3) . . ?
C27 C26 C29 108.5(4) . . ?
C28 C26 P1 113.1(3) . . ?
C28 C26 C27 111.7(4) . . ?
C28 C26 C29 107.6(4) . . ?
C29 C26 P1 105.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 119.9(3) . . ?
C35 C30 P1 119.8(4) . . ?
C35 C30 C31 120.3(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 119.7(5) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O1 B1 P1 92.4(3) . . ?
N1 B1 P1 138.1(3) . . ?
N1 B1 O1 129.4(4) . . ?
O3 Al1 O2 107.06(16) . . ?
O4 Al1 O2 108.18(14) . . ?
O4 Al1 O3 113.69(14) . . ?
O5 Al1 O2 112.89(14) . . ?
O5 Al1 O3 107.01(14) . . ?
O5 Al1 O4 108.13(15) . . ?
C36 O2 Al1 148.5(3) . . ?
C40 O3 Al1 148.3(3) . . ?
C44 O4 Al1 147.7(3) . . ?
C48 O5 Al1 148.4(3) . . ?
O2 C36 C37 111.9(4) . . ?
O2 C36 C38 110.1(4) . . ?
O2 C36 C39 107.9(4) . . ?
C37 C36 C39 108.2(4) . . ?
C38 C36 C37 109.7(4) . . ?
C38 C36 C39 108.9(4) . . ?
F1 C37 F2 106.7(4) . . ?
F1 C37 F3 108.7(4) . . ?
F1 C37 C36 111.9(4) . . ?
F2 C37 C36 109.5(4) . . ?
F3 C37 F2 106.2(4) . . ?
F3 C37 C36 113.5(4) . . ?
F4 C38 F5 106.6(4) . . ?
F4 C38 F6 109.0(4) . . ?
F4 C38 C36 110.4(4) . . ?
F5 C38 C36 111.9(4) . . ?
F6 C38 F5 107.8(4) . . ?
F6 C38 C36 111.1(4) . . ?
F7 C39 F8 108.3(4) . . ?
F7 C39 C36 110.0(4) . . ?
F8 C39 C36 111.4(4) . . ?
F9 C39 F7 108.3(5) . . ?
F9 C39 F8 107.4(4) . . ?
F9 C39 C36 111.3(4) . . ?
O3 C40 C41 111.3(3) . . ?
O3 C40 C42 110.7(3) . . ?
O3 C40 C43 107.0(4) . . ?
C41 C40 C43 107.8(4) . . ?
C42 C40 C41 111.1(4) . . ?
C42 C40 C43 108.8(4) . . ?
F10 C41 F11 107.6(4) . . ?
F10 C41 F12 107.5(4) . . ?
F10 C41 C40 111.9(4) . . ?
F11 C41 F12 107.3(4) . . ?
F11 C41 C40 111.5(4) . . ?
F12 C41 C40 110.8(4) . . ?
F16 C42 F17 106.5(5) . . ?
F16 C42 C40 111.9(4) . . ?
F17 C42 C40 109.2(4) . . ?
F18 C42 F16 107.7(4) . . ?
F18 C42 F17 107.7(4) . . ?
F18 C42 C40 113.5(5) . . ?
F13 C43 F15 106.9(4) . . ?
F13 C43 C40 111.0(4) . . ?
F14 C43 F13 109.2(5) . . ?
F14 C43 F15 107.5(4) . . ?
F14 C43 C40 110.7(4) . . ?
F15 C43 C40 111.4(5) . . ?
O4 C44 C45 110.7(3) . . ?
O4 C44 C46 108.8(3) . . ?
O4 C44 C47 110.3(3) . . ?
C46 C44 C45 108.3(4) . . ?
C46 C44 C47 111.2(4) . . ?
C47 C44 C45 107.5(4) . . ?
F19 C45 F20 106.7(4) . . ?
F19 C45 F21 107.9(4) . . ?
F19 C45 C44 110.8(4) . . ?
F20 C45 C44 111.6(4) . . ?
F21 C45 F20 107.0(4) . . ?
F21 C45 C44 112.5(4) . . ?
F22 C46 F23 107.7(4) . . ?
F22 C46 F24 107.6(4) . . ?
F22 C46 C44 109.7(4) . . ?
F23 C46 C44 111.2(4) . . ?
F24 C46 F23 107.9(4) . . ?
F24 C46 C44 112.6(4) . . ?
F25 C47 F26 107.6(4) . . ?
F25 C47 F27 107.9(4) . . ?
F25 C47 C44 110.3(4) . . ?
F26 C47 F27 107.9(4) . . ?
F26 C47 C44 110.6(4) . . ?
F27 C47 C44 112.3(4) . . ?
O5 C48 C49 108.3(3) . . ?
O5 C48 C50 111.4(3) . . ?
O5 C48 C51 108.9(4) . . ?
C49 C48 C50 109.7(4) . . ?
C51 C48 C49 109.5(3) . . ?
C51 C48 C50 109.0(3) . . ?
F28 C49 F30 107.0(4) . . ?
F28 C49 C48 111.1(3) . . ?
F29 C49 F28 107.7(4) . . ?
F29 C49 F30 107.3(4) . . ?
F29 C49 C48 111.5(4) . . ?
F30 C49 C48 112.0(4) . . ?
F31 C50 F32 107.3(4) . . ?
F31 C50 C48 111.7(4) . . ?
F32 C50 C48 111.9(3) . . ?
F33 C50 F31 107.8(3) . . ?
F33 C50 F32 107.2(4) . . ?
F33 C50 C48 110.7(4) . . ?
F34 C51 C48 112.9(4) . . ?
F35 C51 F34 106.4(3) . . ?
F35 C51 C48 111.4(3) . . ?
F36 C51 F34 107.4(4) . . ?
F36 C51 F35 107.2(4) . . ?
F36 C51 C48 111.3(3) . . ?

_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_A
_database_code_depnum_ccdc_archive 'CCDC 2163475'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_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         
'C16 Al F36 O4, 0.5(C44 H72 B2 N2 P2), 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H40 Al B Cl4 F36 N O4 P'
_chemical_formula_weight         1493.29
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6428(8)
_cell_length_b                   15.3495(10)
_cell_length_c                   25.7474(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.268(4)
_cell_angle_gamma                90
_cell_volume                     5582.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15011
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.00
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.419
_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    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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                8075
_reflns_number_total             10939
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1626P)²+19.7087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2717
_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
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.02
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.02
 C26A-F7A \\sim C26A-F8A \\sim C26A-F9A
 with sigma of 0.02
 C25A-F4A \\sim C25A-F5A \\sim C25A-F6A
 with sigma of 0.02
 C24A-F1A \\sim C24A-F2A \\sim C24A-F3A
 with sigma of 0.02
3. Others
 Sof(F9A)=Sof(C26A)=Sof(F7A)=Sof(F8A)=Sof(C25A)=Sof(F6A)=Sof(F5A)=Sof(F4A)=
 Sof(C24A)=Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(C24)=Sof(C25)=Sof(C26)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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 0.2443(2) 0.55576(17) 0.10904(11) 0.0939(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3180(3) 0.4860(2) 0.21443(12) 0.1150(11) Uani 1 1 d . . . . .
C39 C 0.2205(8) 0.5300(7) 0.1715(4) 0.093(3) Uani 1 1 d . . . . .
H39A H 0.201750 0.583504 0.187528 0.112 Uiso 1 1 calc R . . . .
H39B H 0.167305 0.488136 0.165414 0.112 Uiso 1 1 calc R . . . .
Cl3 Cl 0.13685(19) 0.33308(18) 0.08451(14) 0.0987(9) Uani 1 1 d . . . . .
Cl4 Cl -0.0029(2) 0.35976(18) -0.01894(15) 0.1055(9) Uani 1 1 d . . . . .
C40 C 0.0850(10) 0.4065(7) 0.0359(6) 0.117(5) Uani 1 1 d . . . . .
H40A H 0.134681 0.433738 0.021619 0.140 Uiso 1 1 calc R . . . .
H40B H 0.055280 0.453108 0.052437 0.140 Uiso 1 1 calc R . . . .
P1 P 0.57741(7) 0.45086(7) 0.53411(4) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.3778(2) 0.3699(2) 0.50791(13) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.6067(3) 0.4634(3) 0.60950(17) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.6887(3) 0.5266(3) 0.62873(18) 0.0257(10) Uani 1 1 d . . . . .
H2A H 0.744691 0.504078 0.619070 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.702813 0.533031 0.667911 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.671477 0.583425 0.611594 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.5183(3) 0.5007(3) 0.62305(19) 0.0291(10) Uani 1 1 d . . . . .
H3A H 0.501690 0.556673 0.604670 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.531349 0.509293 0.662033 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.465425 0.459914 0.611068 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.6311(4) 0.3745(3) 0.63662(19) 0.0290(10) Uani 1 1 d . . . . .
H4A H 0.576599 0.335450 0.625003 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.646749 0.381658 0.675797 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.685497 0.349633 0.626401 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.6521(3) 0.3734(3) 0.51224(17) 0.0210(9) Uani 1 1 d . . . . .
C6 C 0.7505(3) 0.3710(3) 0.5336(2) 0.0266(10) Uani 1 1 d . . . . .
H6 H 0.780066 0.410015 0.561663 0.032 Uiso 1 1 calc R . . . .
C7 C 0.8047(3) 0.3123(3) 0.5141(2) 0.0304(11) Uani 1 1 d . . . . .
H7 H 0.871487 0.311499 0.528180 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7612(4) 0.2545(3) 0.4738(2) 0.0320(11) Uani 1 1 d . . . . .
H8 H 0.798764 0.213385 0.461063 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6653(4) 0.2556(3) 0.4519(2) 0.0313(11) Uani 1 1 d . . . . .
H9 H 0.636560 0.215947 0.424085 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6101(3) 0.3154(3) 0.47087(18) 0.0243(9) Uani 1 1 d . . . . .
H10 H 0.543519 0.316800 0.455635 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2734(3) 0.3876(3) 0.49018(17) 0.0192(8) Uani 1 1 d . . . . .
H11 H 0.265410 0.437187 0.464209 0.023 Uiso 1 1 calc R . . . .
C12 C 0.2352(3) 0.4202(3) 0.53685(18) 0.0249(9) Uani 1 1 d . . . . .
H12A H 0.240072 0.373200 0.563763 0.030 Uiso 1 1 calc R . . . .
H12B H 0.273777 0.470106 0.554733 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1315(3) 0.4485(3) 0.5157(2) 0.0306(11) Uani 1 1 d . . . . .
H13A H 0.106301 0.465188 0.546416 0.037 Uiso 1 1 calc R . . . .
H13B H 0.127839 0.500132 0.492220 0.037 Uiso 1 1 calc R . . . .
C14 C 0.0713(3) 0.3756(4) 0.4841(2) 0.0333(11) Uani 1 1 d . . . . .
H14A H 0.069099 0.326448 0.508669 0.040 Uiso 1 1 calc R . . . .
H14B H 0.005765 0.396883 0.469203 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1104(3) 0.3439(3) 0.4387(2) 0.0302(11) Uani 1 1 d . . . . .
H15A H 0.107022 0.391615 0.412337 0.036 Uiso 1 1 calc R . . . .
H15B H 0.071200 0.295018 0.419939 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2132(3) 0.3137(3) 0.45960(18) 0.0228(9) Uani 1 1 d . . . . .
H16A H 0.216325 0.262950 0.483713 0.027 Uiso 1 1 calc R . . . .
H16B H 0.238003 0.295618 0.428999 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4173(3) 0.2857(3) 0.53322(17) 0.0187(8) Uani 1 1 d . . . . .
H17 H 0.486755 0.295826 0.547987 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4084(3) 0.2106(3) 0.49279(18) 0.0216(9) Uani 1 1 d . . . . .
H18A H 0.341478 0.192025 0.479977 0.026 Uiso 1 1 calc R . . . .
H18B H 0.429980 0.229915 0.461304 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4690(3) 0.1350(3) 0.5205(2) 0.0271(10) Uani 1 1 d . . . . .
H19A H 0.535930 0.153713 0.532798 0.033 Uiso 1 1 calc R . . . .
H19B H 0.465076 0.086503 0.494654 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4357(4) 0.1034(3) 0.5687(2) 0.0325(11) Uani 1 1 d . . . . .
H20A H 0.370692 0.079797 0.556011 0.039 Uiso 1 1 calc R . . . .
H20B H 0.477570 0.055764 0.587081 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4367(4) 0.1770(3) 0.6086(2) 0.0295(10) Uani 1 1 d . . . . .
H21A H 0.503037 0.194000 0.625623 0.035 Uiso 1 1 calc R . . . .
H21B H 0.408634 0.155933 0.637296 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3810(3) 0.2579(3) 0.58139(18) 0.0248(9) Uani 1 1 d . . . . .
H22A H 0.312741 0.243891 0.569101 0.030 Uiso 1 1 calc R . . . .
H22B H 0.389300 0.306264 0.607658 0.030 Uiso 1 1 calc R . . . .
B1 B 0.4399(3) 0.4345(3) 0.50255(19) 0.0191(9) Uani 1 1 d . . . . .
Al1 Al 0.79071(9) 0.52739(8) 0.23082(5) 0.0180(3) Uani 1 1 d . . . . .
F1 F 1.1373(4) 0.6186(4) 0.3153(4) 0.082(3) Uani 0.839(9) 1 d D . P A 1
F2 F 1.0719(5) 0.4935(5) 0.2984(3) 0.072(2) Uani 0.839(9) 1 d D . P A 1
F3 F 1.0634(4) 0.5833(5) 0.2336(3) 0.083(2) Uani 0.839(9) 1 d D . P A 1
F4 F 1.0242(5) 0.5613(4) 0.3823(2) 0.072(2) Uani 0.839(9) 1 d . . P A 1
F5 F 1.0264(7) 0.7007(5) 0.3706(2) 0.087(3) Uani 0.839(9) 1 d . . P A 1
F6 F 0.8856(6) 0.6353(4) 0.3612(3) 0.0600(18) Uani 0.839(9) 1 d . . P A 1
F7 F 1.0217(7) 0.7486(7) 0.2667(5) 0.059(4) Uani 0.839(9) 1 d D . P A 1
F8 F 0.9061(6) 0.6866(6) 0.2096(3) 0.049(2) Uani 0.839(9) 1 d D . P A 1
F9 F 0.8825(4) 0.7458(3) 0.2813(3) 0.0621(16) Uani 0.839(9) 1 d D . P A 1
F10 F 0.9518(2) 0.4219(3) 0.18825(17) 0.0567(10) Uani 1 1 d . . . . .
F11 F 0.9596(3) 0.5100(3) 0.1238(2) 0.0744(13) Uani 1 1 d . . . . .
F12 F 0.9292(3) 0.3725(3) 0.1079(2) 0.0682(12) Uani 1 1 d . . . . .
F13 F 0.7988(3) 0.5898(3) 0.07415(16) 0.0659(12) Uani 1 1 d . . . . .
F14 F 0.8032(4) 0.4676(3) 0.03238(16) 0.0787(15) Uani 1 1 d . . . . .
F15 F 0.6769(3) 0.5047(3) 0.05537(15) 0.0611(11) Uani 1 1 d . . . . .
F16 F 0.6677(2) 0.3897(3) 0.13277(15) 0.0513(9) Uani 1 1 d . . . . .
F17 F 0.7985(3) 0.3191(2) 0.16401(14) 0.0479(9) Uani 1 1 d . . . . .
F18 F 0.7378(3) 0.3311(3) 0.07878(16) 0.0671(12) Uani 1 1 d . . . . .
F19 F 0.7013(3) 0.7981(2) 0.21429(19) 0.0681(13) Uani 1 1 d . . . . .
F20 F 0.7088(2) 0.7117(2) 0.14808(13) 0.0448(8) Uani 1 1 d . . . . .
F21 F 0.5758(3) 0.7693(3) 0.14668(15) 0.0556(10) Uani 1 1 d . . . . .
F22 F 0.5396(3) 0.7611(3) 0.24444(17) 0.0604(11) Uani 1 1 d . . . . .
F23 F 0.6680(3) 0.7192(3) 0.29982(13) 0.0554(10) Uani 1 1 d . . . . .
F24 F 0.5508(3) 0.6260(4) 0.27799(19) 0.0777(15) Uani 1 1 d . . . . .
F25 F 0.5765(3) 0.5943(3) 0.12560(14) 0.0584(10) Uani 1 1 d . . . . .
F26 F 0.5556(2) 0.5201(2) 0.19536(15) 0.0478(9) Uani 1 1 d . . . . .
F27 F 0.4696(2) 0.6334(3) 0.16896(18) 0.0593(11) Uani 1 1 d . . . . .
F28 F 0.8763(3) 0.4342(2) 0.36624(13) 0.0487(9) Uani 1 1 d . . . . .
F29 F 0.9168(2) 0.3522(2) 0.30888(14) 0.0425(8) Uani 1 1 d . . . . .
F30 F 0.8523(3) 0.2957(2) 0.36680(14) 0.0504(9) Uani 1 1 d . . . . .
F31 F 0.7048(3) 0.5068(2) 0.33088(13) 0.0449(8) Uani 1 1 d . . . . .
F32 F 0.6918(3) 0.3891(2) 0.37250(15) 0.0586(11) Uani 1 1 d . . . . .
F33 F 0.5956(2) 0.4146(3) 0.29446(17) 0.0540(10) Uani 1 1 d . . . . .
F34 F 0.7786(3) 0.2387(2) 0.26080(15) 0.0472(9) Uani 1 1 d . . . . .
F35 F 0.6793(3) 0.2437(2) 0.30951(16) 0.0513(9) Uani 1 1 d . . . . .
F36 F 0.6411(2) 0.2964(2) 0.22887(15) 0.0461(8) Uani 1 1 d . . . . .
O1 O 0.8984(2) 0.5532(2) 0.27386(14) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.7933(3) 0.5159(2) 0.16462(14) 0.0329(8) Uani 1 1 d . . . . .
O3 O 0.7140(2) 0.6116(2) 0.23284(14) 0.0286(7) Uani 1 1 d . . . . .
O4 O 0.7587(2) 0.4282(2) 0.25187(13) 0.0244(7) Uani 1 1 d . . . . .
C23 C 0.9658(4) 0.6143(3) 0.2922(2) 0.0327(11) Uani 1 1 d . . . . .
C24 C 1.0613(5) 0.5762(6) 0.2851(5) 0.067(3) Uani 0.839(9) 1 d . . P A 1
C25 C 0.9781(7) 0.6276(6) 0.3531(3) 0.060(3) Uani 0.839(9) 1 d . . P A 1
C26 C 0.9454(5) 0.7009(5) 0.2617(3) 0.0419(18) Uani 0.839(9) 1 d . . P A 1
C27 C 0.8087(4) 0.4624(4) 0.12591(19) 0.0313(11) Uani 1 1 d . . . . .
C28 C 0.9124(5) 0.4378(4) 0.1364(3) 0.0511(16) Uani 1 1 d . . . . .
C29 C 0.7709(5) 0.5049(4) 0.0714(3) 0.0518(16) Uani 1 1 d . . . . .
C30 C 0.7520(4) 0.3730(4) 0.1258(2) 0.0427(13) Uani 1 1 d . . . . .
C31 C 0.6336(3) 0.6564(3) 0.21245(18) 0.0262(10) Uani 1 1 d . . . . .
C32 C 0.6557(5) 0.7358(4) 0.1796(3) 0.0476(15) Uani 1 1 d . . . . .
C33 C 0.5986(6) 0.6935(5) 0.2598(3) 0.0610(19) Uani 1 1 d . . . . .
C34 C 0.5552(5) 0.6010(4) 0.1750(3) 0.0501(15) Uani 1 1 d . . . . .
C35 C 0.7524(3) 0.3786(3) 0.29406(18) 0.0252(10) Uani 1 1 d . . . . .
C36 C 0.8516(4) 0.3648(4) 0.3344(2) 0.0371(12) Uani 1 1 d . . . . .
C37 C 0.6849(4) 0.4231(4) 0.3236(2) 0.0420(13) Uani 1 1 d . . . . .
C38 C 0.7121(4) 0.2877(4) 0.2730(3) 0.0399(13) Uani 1 1 d . . . . .
F9A F 0.895(3) 0.701(3) 0.2092(19) 0.044(13) Uiso 0.161(9) 1 d D . P A 2
C26A C 0.9765(16) 0.6784(15) 0.2461(11) 0.018(6) Uiso 0.161(9) 1 d D . P A 2
F7A F 1.022(3) 0.754(3) 0.264(2) 0.028(12) Uiso 0.161(9) 1 d D . P A 2
F8A F 1.0312(15) 0.6372(16) 0.2187(9) 0.045(6) Uiso 0.161(9) 1 d D . P A 2
C25A C 0.9232(16) 0.6800(16) 0.3291(10) 0.024(6) Uiso 0.161(9) 1 d D . P A 2
F6A F 0.8607(18) 0.7374(16) 0.3058(10) 0.044(6) Uiso 0.161(9) 1 d D . P A 2
F5A F 0.9892(19) 0.7259(19) 0.3611(13) 0.050(8) Uiso 0.161(9) 1 d D . P A 2
F4A F 0.922(3) 0.631(3) 0.3698(15) 0.048(10) Uiso 0.161(9) 1 d D . P A 2
C24A C 1.049(3) 0.580(2) 0.3210(14) 0.059(12) Uiso 0.161(9) 1 d D . P A 2
F1A F 1.119(3) 0.637(2) 0.3330(14) 0.062(11) Uiso 0.161(9) 1 d D . P A 2
F3A F 1.079(4) 0.518(3) 0.2935(17) 0.074(15) Uiso 0.161(9) 1 d D . P A 2
F2A F 1.051(2) 0.5427(18) 0.3671(12) 0.045(8) Uiso 0.161(9) 1 d D . P A 2


_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 C39 1.776(11) . ?
Cl2 C39 1.699(12) . ?
Cl3 C40 1.707(14) . ?
Cl4 C40 1.791(14) . ?
P1 C1 1.884(4) . ?
P1 C5 1.803(5) . ?
P1 B1 1.979(5) . ?
P1 B1 1.982(5) 3_666 ?
N1 C11 1.500(5) . ?
N1 C17 1.493(5) . ?
N1 B1 1.375(6) . ?
C1 C2 1.521(6) . ?
C1 C3 1.538(6) . ?
C1 C4 1.531(6) . ?
C5 C6 1.401(6) . ?
C5 C10 1.400(6) . ?
C6 C7 1.380(7) . ?
C7 C8 1.385(8) . ?
C8 C9 1.370(8) . ?
C9 C10 1.393(7) . ?
C11 C12 1.537(6) . ?
C11 C16 1.522(6) . ?
C12 C13 1.535(6) . ?
C13 C14 1.521(8) . ?
C14 C15 1.513(7) . ?
C15 C16 1.532(6) . ?
C17 C18 1.536(6) . ?
C17 C22 1.533(6) . ?
C18 C19 1.520(6) . ?
C19 C20 1.527(7) . ?
C20 C21 1.524(7) . ?
C21 C22 1.547(6) . ?
Al1 O1 1.718(3) . ?
Al1 O2 1.724(4) . ?
Al1 O3 1.723(3) . ?
Al1 O4 1.722(3) . ?
F1 C24 1.346(10) . ?
F2 C24 1.313(12) . ?
F3 C24 1.340(14) . ?
F4 C25 1.338(11) . ?
F5 C25 1.339(9) . ?
F6 C25 1.428(14) . ?
F7 C26 1.313(10) . ?
F8 C26 1.331(10) . ?
F9 C26 1.349(11) . ?
F10 C28 1.329(8) . ?
F11 C28 1.390(8) . ?
F12 C28 1.303(8) . ?
F13 C29 1.362(8) . ?
F14 C29 1.347(7) . ?
F15 C29 1.328(8) . ?
F16 C30 1.319(7) . ?
F17 C30 1.328(7) . ?
F18 C30 1.337(7) . ?
F19 C32 1.358(7) . ?
F20 C32 1.317(8) . ?
F21 C32 1.353(7) . ?
F22 C33 1.342(8) . ?
F23 C33 1.302(8) . ?
F24 C33 1.399(10) . ?
F25 C34 1.391(8) . ?
F26 C34 1.347(7) . ?
F27 C34 1.319(8) . ?
F28 C36 1.335(7) . ?
F29 C36 1.308(7) . ?
F30 C36 1.348(6) . ?
F31 C37 1.320(7) . ?
F32 C37 1.342(7) . ?
F33 C37 1.331(7) . ?
F34 C38 1.331(7) . ?
F35 C38 1.345(7) . ?
F36 C38 1.329(7) . ?
O1 C23 1.353(6) . ?
O2 C27 1.355(6) . ?
O3 C31 1.345(6) . ?
O4 C35 1.349(5) . ?
C23 C24 1.569(11) . ?
C23 C25 1.545(10) . ?
C23 C26 1.533(9) . ?
C23 C26A 1.58(3) . ?
C23 C25A 1.62(3) . ?
C23 C24A 1.35(5) . ?
C27 C28 1.518(8) . ?
C27 C29 1.514(8) . ?
C27 C30 1.604(9) . ?
C31 C32 1.566(8) . ?
C31 C33 1.550(8) . ?
C31 C34 1.544(8) . ?
C35 C36 1.561(7) . ?
C35 C37 1.555(7) . ?
C35 C38 1.557(7) . ?
F9A C26A 1.36(3) . ?
C26A F7A 1.36(3) . ?
C26A F8A 1.36(3) . ?
C25A F6A 1.30(2) . ?
C25A F5A 1.30(3) . ?
C25A F4A 1.30(3) . ?
C24A F1A 1.32(3) . ?
C24A F3A 1.33(4) . ?
C24A F2A 1.31(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C39 Cl1 110.3(6) . . ?
Cl3 C40 Cl4 113.7(6) . . ?
C1 P1 B1 111.5(2) . 3_666 ?
C1 P1 B1 111.5(2) . . ?
C5 P1 C1 113.4(2) . . ?
C5 P1 B1 116.7(2) . 3_666 ?
C5 P1 B1 115.0(2) . . ?
B1 P1 B1 85.9(2) . 3_666 ?
C17 N1 C11 122.3(3) . . ?
B1 N1 C11 119.1(3) . . ?
B1 N1 C17 118.5(3) . . ?
C2 C1 P1 110.3(3) . . ?
C2 C1 C3 109.2(4) . . ?
C2 C1 C4 110.5(4) . . ?
C3 C1 P1 107.1(3) . . ?
C4 C1 P1 110.0(3) . . ?
C4 C1 C3 109.7(4) . . ?
C6 C5 P1 122.7(3) . . ?
C10 C5 P1 118.4(3) . . ?
C10 C5 C6 118.9(4) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 C8 119.8(5) . . ?
C9 C8 C7 121.2(5) . . ?
C8 C9 C10 119.4(5) . . ?
C9 C10 C5 120.4(4) . . ?
N1 C11 C12 111.8(3) . . ?
N1 C11 C16 115.4(3) . . ?
C16 C11 C12 111.5(4) . . ?
C13 C12 C11 110.2(4) . . ?
C14 C13 C12 111.2(4) . . ?
C15 C14 C13 111.5(4) . . ?
C14 C15 C16 111.3(4) . . ?
C11 C16 C15 109.8(4) . . ?
N1 C17 C18 113.6(3) . . ?
N1 C17 C22 114.7(3) . . ?
C22 C17 C18 110.7(4) . . ?
C19 C18 C17 108.7(4) . . ?
C18 C19 C20 110.6(4) . . ?
C21 C20 C19 111.3(4) . . ?
C20 C21 C22 112.4(4) . . ?
C17 C22 C21 109.7(4) . . ?
P1 B1 P1 94.1(2) . 3_666 ?
N1 B1 P1 133.1(3) . 3_666 ?
N1 B1 P1 132.7(3) . . ?
O1 Al1 O2 113.96(19) . . ?
O1 Al1 O3 107.60(18) . . ?
O1 Al1 O4 106.31(17) . . ?
O3 Al1 O2 106.91(18) . . ?
O4 Al1 O2 107.43(17) . . ?
O4 Al1 O3 114.85(17) . . ?
C23 O1 Al1 147.8(3) . . ?
C27 O2 Al1 147.2(3) . . ?
C31 O3 Al1 152.0(3) . . ?
C35 O4 Al1 146.5(3) . . ?
O1 C23 C24 107.0(5) . . ?
O1 C23 C25 109.0(5) . . ?
O1 C23 C26 113.3(4) . . ?
O1 C23 C26A 112.1(9) . . ?
O1 C23 C25A 106.1(9) . . ?
C25 C23 C24 107.4(7) . . ?
C26 C23 C24 108.8(6) . . ?
C26 C23 C25 111.1(6) . . ?
C26A C23 C25A 100.5(12) . . ?
C24A C23 O1 112.9(13) . . ?
C24A C23 C26A 113.8(15) . . ?
C24A C23 C25A 110.4(15) . . ?
F1 C24 C23 112.3(9) . . ?
F2 C24 F1 107.1(8) . . ?
F2 C24 F3 107.7(10) . . ?
F2 C24 C23 112.1(7) . . ?
F3 C24 F1 107.5(8) . . ?
F3 C24 C23 109.8(7) . . ?
F4 C25 F5 107.8(7) . . ?
F4 C25 F6 109.8(8) . . ?
F4 C25 C23 112.1(8) . . ?
F5 C25 F6 108.6(9) . . ?
F5 C25 C23 111.3(7) . . ?
F6 C25 C23 107.2(6) . . ?
F7 C26 F8 108.7(9) . . ?
F7 C26 F9 109.0(7) . . ?
F7 C26 C23 112.8(8) . . ?
F8 C26 F9 107.7(7) . . ?
F8 C26 C23 110.3(7) . . ?
F9 C26 C23 108.2(6) . . ?
O2 C27 C28 111.8(5) . . ?
O2 C27 C29 109.2(4) . . ?
O2 C27 C30 109.5(4) . . ?
C28 C27 C30 106.2(5) . . ?
C29 C27 C28 112.2(5) . . ?
C29 C27 C30 107.7(5) . . ?
F10 C28 F11 105.7(6) . . ?
F10 C28 C27 112.0(5) . . ?
F11 C28 C27 107.2(5) . . ?
F12 C28 F10 109.2(5) . . ?
F12 C28 F11 107.5(5) . . ?
F12 C28 C27 114.8(6) . . ?
F13 C29 C27 109.4(6) . . ?
F14 C29 F13 106.6(6) . . ?
F14 C29 C27 113.2(5) . . ?
F15 C29 F13 107.0(5) . . ?
F15 C29 F14 107.8(6) . . ?
F15 C29 C27 112.6(5) . . ?
F16 C30 F17 109.6(5) . . ?
F16 C30 F18 106.8(5) . . ?
F16 C30 C27 109.6(5) . . ?
F17 C30 F18 107.4(5) . . ?
F17 C30 C27 111.6(5) . . ?
F18 C30 C27 111.8(5) . . ?
O3 C31 C32 108.9(4) . . ?
O3 C31 C33 108.5(4) . . ?
O3 C31 C34 113.1(4) . . ?
C33 C31 C32 107.3(5) . . ?
C34 C31 C32 108.5(4) . . ?
C34 C31 C33 110.4(5) . . ?
F19 C32 C31 109.2(5) . . ?
F20 C32 F19 109.6(6) . . ?
F20 C32 F21 106.0(5) . . ?
F20 C32 C31 110.7(5) . . ?
F21 C32 F19 109.8(5) . . ?
F21 C32 C31 111.5(5) . . ?
F22 C33 F24 109.3(6) . . ?
F22 C33 C31 111.9(6) . . ?
F23 C33 F22 107.9(6) . . ?
F23 C33 F24 108.4(6) . . ?
F23 C33 C31 112.5(6) . . ?
F24 C33 C31 106.8(6) . . ?
F25 C34 C31 107.7(5) . . ?
F26 C34 F25 108.0(5) . . ?
F26 C34 C31 109.8(5) . . ?
F27 C34 F25 110.7(5) . . ?
F27 C34 F26 107.5(5) . . ?
F27 C34 C31 113.1(5) . . ?
O4 C35 C36 111.3(4) . . ?
O4 C35 C37 109.4(4) . . ?
O4 C35 C38 109.0(4) . . ?
C37 C35 C36 109.5(4) . . ?
C37 C35 C38 109.4(4) . . ?
C38 C35 C36 108.1(4) . . ?
F28 C36 F30 106.9(4) . . ?
F28 C36 C35 110.7(4) . . ?
F29 C36 F28 108.1(5) . . ?
F29 C36 F30 107.9(5) . . ?
F29 C36 C35 111.1(4) . . ?
F30 C36 C35 111.9(4) . . ?
F31 C37 F32 106.6(5) . . ?
F31 C37 F33 108.8(5) . . ?
F31 C37 C35 110.6(5) . . ?
F32 C37 C35 112.9(5) . . ?
F33 C37 F32 108.1(5) . . ?
F33 C37 C35 109.8(5) . . ?
F34 C38 F35 107.4(5) . . ?
F34 C38 C35 110.8(4) . . ?
F35 C38 C35 112.2(5) . . ?
F36 C38 F34 108.2(5) . . ?
F36 C38 F35 107.8(5) . . ?
F36 C38 C35 110.3(4) . . ?
F9A C26A C23 116(3) . . ?
F9A C26A F7A 106(2) . . ?
F9A C26A F8A 107(2) . . ?
F7A C26A C23 114(3) . . ?
F8A C26A C23 106.8(19) . . ?
F8A C26A F7A 106(2) . . ?
F6A C25A C23 119(2) . . ?
F6A C25A F5A 104(2) . . ?
F6A C25A F4A 128(3) . . ?
F5A C25A C23 112(2) . . ?
F4A C25A C23 102(3) . . ?
F4A C25A F5A 88(3) . . ?
F1A C24A C23 114(3) . . ?
F1A C24A F3A 104(3) . . ?
F3A C24A C23 111(4) . . ?
F2A C24A C23 118(3) . . ?
F2A C24A F1A 104(3) . . ?
F2A C24A F3A 104(3) . . ?

_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_B
_database_code_depnum_ccdc_archive 'CCDC 2163476'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_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, C40 H63 B2 N2 P2, C H Cl3'
_chemical_formula_sum            'C57 H64 Al B2 Cl3 F36 N2 O4 P2'
_chemical_formula_weight         1741.99
_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'
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      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                   12.7391(3)
_cell_length_b                   15.3673(4)
_cell_length_c                   20.1094(5)
_cell_angle_alpha                89.963(2)
_cell_angle_beta                 74.734(2)
_cell_angle_gamma                73.552(2)
_cell_volume                     3630.76(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53953
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.320
_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    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         2.262
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14862
_reflns_number_total             19572
_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         0.540
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         19572
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.066
_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)+(0.0580P)²+0.8306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1121
_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
 C41-C42 \\sim C41-C43 \\sim C41-C44 \\sim C41A-C42A \\sim C41A-C43A \\sim
C41A-C44A
 with sigma of 0.02
 O1-C41 \\sim O1A-C41A
 with sigma of 0.02
 O4-C53 \\sim O4A-C53A
 with sigma of 0.02
 C57-Cl1 \\sim C57-Cl2 \\sim C57-Cl3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C56) = Uanis(C56A)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(O1A)=Sof(C41A)=Sof(C42A)=Sof(C43A)=Sof(C44A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(O1)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(C44)=FVAR(1)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(F35A)=Sof(F36A)=Sof(F37A)=
 Sof(F38A)=Sof(F39A)=Sof(O4A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=1-FVAR(2)
 Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=Sof(F36)=Sof(F37)=Sof(F38)=
 Sof(F39)=Sof(O4)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=FVAR(2)
 Sof(C49A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=
 Sof(F22A)=Sof(F24A)=Sof(F23A)=Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(C52)=FVAR(3)
 Sof(C58A)=Sof(H58A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(4)
 Sof(C57)=Sof(H57)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C57(H57), C7(H7), C13(H13), C29(H29), C35(H35), C58A(H58A)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C57 C 0.6339(9) 0.7355(8) 0.0439(7) 0.057(2) Uani 0.596(5) 1 d D . P A 1
H57 H 0.615896 0.712355 0.090805 0.068 Uiso 0.596(5) 1 calc R . P A 1
Cl1 Cl 0.5841(4) 0.6804(3) -0.0176(2) 0.0487(6) Uani 0.596(5) 1 d D . P A 1
Cl2 Cl 0.5706(3) 0.85965(19) 0.04685(17) 0.0478(4) Uani 0.596(5) 1 d D . P A 1
Cl3 Cl 0.78507(10) 0.70968(7) 0.00575(12) 0.0581(5) Uani 0.596(5) 1 d D . P A 1
P1 P 0.68741(3) 0.15246(2) 0.33682(2) 0.02290(8) Uani 1 1 d . . . . .
P2 P 0.58271(3) 0.06018(2) 0.27533(2) 0.01751(7) Uani 1 1 d . . . . .
N1 N 0.77806(9) 0.11177(8) 0.17844(6) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.43739(9) 0.16819(7) 0.41097(6) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.73583(11) 0.23695(9) 0.37284(7) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.70722(12) 0.32752(10) 0.35733(7) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.663583 0.346147 0.325352 0.029 Uiso 1 1 calc R . . . .
C3 C 0.74226(13) 0.39061(10) 0.38846(8) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.723559 0.452155 0.377241 0.036 Uiso 1 1 calc R . . . .
C4 C 0.80431(13) 0.36407(11) 0.43575(8) 0.0332(3) Uani 1 1 d . . . . .
H4 H 0.827087 0.407669 0.457539 0.040 Uiso 1 1 calc R . . . .
C5 C 0.83326(13) 0.27478(12) 0.45142(8) 0.0319(3) Uani 1 1 d . . . . .
H5 H 0.876053 0.256937 0.483931 0.038 Uiso 1 1 calc R . . . .
C6 C 0.80010(12) 0.21051(10) 0.41984(8) 0.0268(3) Uani 1 1 d . . . . .
H6 H 0.821168 0.148719 0.430252 0.032 Uiso 1 1 calc R . . . .
C7 C 0.86426(12) 0.16269(9) 0.16169(7) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.905557 0.147552 0.111530 0.028 Uiso 1 1 calc R . . . .
C8 C 0.95212(12) 0.13148(11) 0.20219(9) 0.0299(3) Uani 1 1 d . . . . .
H8A H 0.991257 0.065651 0.190507 0.036 Uiso 1 1 calc R . . . .
H8B H 0.913183 0.140698 0.252336 0.036 Uiso 1 1 calc R . . . .
C9 C 1.04009(14) 0.18425(13) 0.18570(10) 0.0384(4) Uani 1 1 d . . . . .
H9A H 1.093077 0.165266 0.214814 0.046 Uiso 1 1 calc R . . . .
H9B H 1.084963 0.169526 0.136673 0.046 Uiso 1 1 calc R . . . .
C10 C 0.98339(16) 0.28608(13) 0.19861(10) 0.0426(4) Uani 1 1 d . . . . .
H10A H 1.042031 0.318389 0.185534 0.051 Uiso 1 1 calc R . . . .
H10B H 0.944452 0.301587 0.248484 0.051 Uiso 1 1 calc R . . . .
C11 C 0.89741(17) 0.31739(12) 0.15710(10) 0.0411(4) Uani 1 1 d . . . . .
H11A H 0.937843 0.308139 0.107167 0.049 Uiso 1 1 calc R . . . .
H11B H 0.858616 0.383301 0.168585 0.049 Uiso 1 1 calc R . . . .
C12 C 0.80822(13) 0.26542(10) 0.17193(8) 0.0289(3) Uani 1 1 d . . . . .
H12A H 0.759866 0.282038 0.220099 0.035 Uiso 1 1 calc R . . . .
H12B H 0.758674 0.283308 0.140652 0.035 Uiso 1 1 calc R . . . .
C13 C 0.76359(11) 0.06453(9) 0.11857(7) 0.0208(2) Uani 1 1 d . . . . .
H13 H 0.704104 0.033475 0.137559 0.025 Uiso 1 1 calc R . . . .
C14 C 0.87174(11) -0.00967(9) 0.08080(7) 0.0231(3) Uani 1 1 d . . . . .
H14A H 0.896977 -0.052887 0.113953 0.028 Uiso 1 1 calc R . . . .
H14B H 0.933164 0.018124 0.060772 0.028 Uiso 1 1 calc R . . . .
C15 C 0.84928(13) -0.06072(10) 0.02319(7) 0.0274(3) Uani 1 1 d . . . . .
H15A H 0.920805 -0.106549 -0.002306 0.033 Uiso 1 1 calc R . . . .
H15B H 0.793145 -0.093268 0.043852 0.033 Uiso 1 1 calc R . . . .
C16 C 0.80430(13) 0.00399(11) -0.02697(8) 0.0308(3) Uani 1 1 d . . . . .
H16A H 0.786055 -0.030504 -0.061756 0.037 Uiso 1 1 calc R . . . .
H16B H 0.863952 0.031225 -0.051635 0.037 Uiso 1 1 calc R . . . .
C17 C 0.69781(13) 0.07970(11) 0.01069(8) 0.0309(3) Uani 1 1 d . . . . .
H17A H 0.635158 0.053087 0.030498 0.037 Uiso 1 1 calc R . . . .
H17B H 0.673933 0.123018 -0.022739 0.037 Uiso 1 1 calc R . . . .
C18 C 0.71947(12) 0.13076(10) 0.06863(7) 0.0263(3) Uani 1 1 d . . . . .
H18A H 0.776030 0.163135 0.048453 0.032 Uiso 1 1 calc R . . . .
H18B H 0.647886 0.176578 0.094054 0.032 Uiso 1 1 calc R . . . .
C19 C 0.48205(11) 0.10037(9) 0.22487(7) 0.0212(3) Uani 1 1 d . . . . .
C20 C 0.45702(14) 0.04459(11) 0.18074(8) 0.0314(3) Uani 1 1 d . . . . .
H20 H 0.491322 -0.019388 0.176936 0.038 Uiso 1 1 calc R . . . .
C21 C 0.38201(16) 0.08216(14) 0.14221(10) 0.0424(4) Uani 1 1 d . . . . .
H21 H 0.364403 0.043674 0.112528 0.051 Uiso 1 1 calc R . . . .
C22 C 0.33289(14) 0.17494(14) 0.14671(10) 0.0413(4) Uani 1 1 d . . . . .
H22 H 0.281640 0.200228 0.120143 0.050 Uiso 1 1 calc R . . . .
C23 C 0.35813(15) 0.23130(13) 0.18988(9) 0.0416(4) Uani 1 1 d . . . . .
H23 H 0.324459 0.295295 0.192854 0.050 Uiso 1 1 calc R . . . .
C24 C 0.43229(14) 0.19447(11) 0.22865(8) 0.0327(3) Uani 1 1 d . . . . .
H24 H 0.449661 0.233377 0.258133 0.039 Uiso 1 1 calc R . . . .
C25 C 0.61656(11) -0.06498(9) 0.28551(7) 0.0217(3) Uani 1 1 d . . . . .
C26 C 0.50725(13) -0.09316(10) 0.30940(9) 0.0295(3) Uani 1 1 d . . . . .
H26A H 0.461718 -0.061080 0.354397 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.526788 -0.158977 0.313586 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.463301 -0.077451 0.275510 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.67914(14) -0.08305(11) 0.34188(9) 0.0317(3) Uani 1 1 d . . . . .
H27A H 0.748637 -0.064256 0.327622 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.699132 -0.148158 0.348920 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.629693 -0.048307 0.385143 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.69519(14) -0.11936(10) 0.21831(8) 0.0327(3) Uani 1 1 d . . . . .
H28A H 0.657152 -0.106461 0.181385 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.713047 -0.184548 0.225028 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.765732 -0.101902 0.205487 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.34009(11) 0.13414(9) 0.40962(7) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.366004 0.089603 0.368171 0.026 Uiso 1 1 calc R . . . .
C30 C 0.30637(13) 0.08258(10) 0.47289(8) 0.0266(3) Uani 1 1 d . . . . .
H30A H 0.280212 0.124406 0.515262 0.032 Uiso 1 1 calc R . . . .
H30B H 0.373382 0.032789 0.476331 0.032 Uiso 1 1 calc R . . . .
C31 C 0.21117(14) 0.04289(12) 0.46740(9) 0.0364(4) Uani 1 1 d . . . . .
H31A H 0.240487 -0.004146 0.428061 0.044 Uiso 1 1 calc R . . . .
H31B H 0.186946 0.013264 0.510123 0.044 Uiso 1 1 calc R . . . .
C32 C 0.10898(14) 0.11615(13) 0.45696(10) 0.0405(4) Uani 1 1 d . . . . .
H32A H 0.073833 0.159195 0.498788 0.049 Uiso 1 1 calc R . . . .
H32B H 0.051523 0.087577 0.450308 0.049 Uiso 1 1 calc R . . . .
C33 C 0.14404(14) 0.16796(13) 0.39440(9) 0.0383(4) Uani 1 1 d . . . . .
H33A H 0.076994 0.217119 0.390185 0.046 Uiso 1 1 calc R . . . .
H33B H 0.172134 0.126094 0.351954 0.046 Uiso 1 1 calc R . . . .
C34 C 0.23741(12) 0.20915(10) 0.40116(8) 0.0274(3) Uani 1 1 d . . . . .
H34A H 0.260612 0.240876 0.359422 0.033 Uiso 1 1 calc R . . . .
H34B H 0.207861 0.254266 0.441762 0.033 Uiso 1 1 calc R . . . .
C35 C 0.41538(11) 0.23820(9) 0.46819(7) 0.0204(2) Uani 1 1 d . . . . .
H35 H 0.337363 0.244921 0.498995 0.025 Uiso 1 1 calc R . . . .
C36 C 0.49899(12) 0.20779(9) 0.51187(7) 0.0237(3) Uani 1 1 d . . . . .
H36A H 0.577802 0.195207 0.481911 0.028 Uiso 1 1 calc R . . . .
H36B H 0.490697 0.150765 0.532507 0.028 Uiso 1 1 calc R . . . .
C37 C 0.47773(14) 0.28106(10) 0.56962(7) 0.0287(3) Uani 1 1 d . . . . .
H37A H 0.402249 0.288614 0.602666 0.034 Uiso 1 1 calc R . . . .
H37B H 0.536175 0.261546 0.595061 0.034 Uiso 1 1 calc R . . . .
C38 C 0.48197(14) 0.37186(11) 0.53986(8) 0.0311(3) Uani 1 1 d . . . . .
H38A H 0.465572 0.418550 0.578063 0.037 Uiso 1 1 calc R . . . .
H38B H 0.559383 0.365479 0.509718 0.037 Uiso 1 1 calc R . . . .
C39 C 0.39600(13) 0.40258(10) 0.49833(8) 0.0291(3) Uani 1 1 d . . . . .
H39A H 0.402505 0.460275 0.478216 0.035 Uiso 1 1 calc R . . . .
H39B H 0.318109 0.414107 0.529382 0.035 Uiso 1 1 calc R . . . .
C40 C 0.41557(12) 0.33046(9) 0.44014(7) 0.0235(3) Uani 1 1 d . . . . .
H40A H 0.354937 0.350135 0.416308 0.028 Uiso 1 1 calc R . . . .
H40B H 0.489486 0.324643 0.405876 0.028 Uiso 1 1 calc R . . . .
B1 B 0.71171(12) 0.11094(10) 0.24446(8) 0.0197(3) Uani 1 1 d . . . . .
B2 B 0.53993(13) 0.13933(10) 0.36063(8) 0.0197(3) Uani 1 1 d . . . . .
Al1 Al 0.18741(3) 0.64849(3) 0.23336(2) 0.01946(8) Uani 1 1 d . . . . .
F1 F 0.1591(7) 0.7643(6) 0.3856(4) 0.0433(11) Uani 0.614(3) 1 d . . P B 1
F2 F 0.0999(3) 0.9103(3) 0.3989(2) 0.0453(8) Uani 0.614(3) 1 d . . P B 1
F3 F 0.27729(16) 0.84136(18) 0.34991(10) 0.0411(5) Uani 0.614(3) 1 d . . P B 1
F4 F -0.00989(14) 0.84659(17) 0.23883(9) 0.0448(6) Uani 0.614(3) 1 d . . P B 1
F5 F -0.03517(17) 0.82906(17) 0.34709(11) 0.0361(5) Uani 0.614(3) 1 d . . P B 1
F6 F -0.03055(18) 0.95967(15) 0.30951(11) 0.0447(6) Uani 0.614(3) 1 d . . P B 1
F7 F 0.3129(2) 0.87197(18) 0.21588(15) 0.0406(6) Uani 0.614(3) 1 d . . P B 1
F8 F 0.1651(11) 0.9201(9) 0.1826(8) 0.051(3) Uani 0.614(3) 1 d . . P B 1
F9 F 0.1773(2) 0.98613(14) 0.27423(12) 0.0499(6) Uani 0.614(3) 1 d . . P B 1
F10 F -0.03539(12) 0.74417(10) 0.12986(8) 0.0744(4) Uani 1 1 d . . . . .
F11 F 0.04857(14) 0.72748(12) 0.02132(8) 0.0878(5) Uani 1 1 d . . . . .
F12 F 0.10588(13) 0.79855(8) 0.08980(7) 0.0675(4) Uani 1 1 d . . . . .
F13 F 0.00536(14) 0.57111(11) 0.08868(8) 0.0766(4) Uani 1 1 d . . . . .
F14 F 0.15546(17) 0.54217(12) 0.00032(7) 0.0931(6) Uani 1 1 d . . . . .
F15 F 0.16607(14) 0.48157(8) 0.09499(8) 0.0748(4) Uani 1 1 d . . . . .
F16 F 0.34240(11) 0.55236(9) 0.04853(7) 0.0674(4) Uani 1 1 d . . . . .
F17 F 0.27748(12) 0.66389(9) -0.00910(6) 0.0637(4) Uani 1 1 d . . . . .
F18 F 0.30990(11) 0.69012(10) 0.08763(6) 0.0595(3) Uani 1 1 d . . . . .
F19 F -0.0427(7) 0.5441(6) 0.2383(5) 0.0631(16) Uani 0.741(4) 1 d . . P C 1
F20 F -0.16702(15) 0.5743(2) 0.33844(10) 0.0558(6) Uani 0.741(4) 1 d . . P C 1
F21 F -0.1061(2) 0.67925(17) 0.28553(14) 0.0517(5) Uani 0.741(4) 1 d . . P C 1
F22 F -0.1019(2) 0.68722(17) 0.42026(14) 0.0603(6) Uani 0.741(4) 1 d . . P C 1
F23 F -0.0785(11) 0.5502(9) 0.4451(6) 0.053(2) Uani 0.741(4) 1 d . . P C 1
F24 F 0.0524(10) 0.6133(8) 0.4398(5) 0.0558(18) Uani 0.741(4) 1 d . . P C 1
F25 F 0.0120(3) 0.42035(14) 0.33564(14) 0.0659(7) Uani 0.741(4) 1 d . . P C 1
F26 F 0.1477(3) 0.4496(2) 0.3715(2) 0.0751(9) Uani 0.741(4) 1 d . . P C 1
F27 F 0.1400(5) 0.4395(4) 0.2594(4) 0.0703(13) Uani 0.741(4) 1 d . . P C 1
F31 F 0.60423(19) 0.43182(17) 0.17777(13) 0.0699(8) Uani 0.592(2) 1 d . . P B 1
F32 F 0.4598(2) 0.41995(15) 0.14527(12) 0.0547(6) Uani 0.592(2) 1 d . . P B 1
F33 F 0.5404(3) 0.5248(3) 0.1086(2) 0.0607(10) Uani 0.592(2) 1 d . . P B 1
F34 F 0.42454(19) 0.67491(15) 0.29082(14) 0.0679(8) Uani 0.592(2) 1 d . . P B 1
F35 F 0.4544(2) 0.68465(15) 0.18135(14) 0.0608(6) Uani 0.592(2) 1 d . . P B 1
F36 F 0.5877(2) 0.6017(2) 0.22081(19) 0.0832(10) Uani 0.592(2) 1 d . . P B 1
F37 F 0.5113(6) 0.4898(4) 0.3154(3) 0.0697(16) Uani 0.592(2) 1 d . . P B 1
F38 F 0.4072(3) 0.41573(15) 0.28268(13) 0.0615(7) Uani 0.592(2) 1 d . . P B 1
F39 F 0.3326(4) 0.5453(2) 0.3422(2) 0.0516(8) Uani 0.592(2) 1 d . . P B 1
O2 O 0.13885(11) 0.63360(9) 0.16373(6) 0.0375(3) Uani 1 1 d . . . . .
O3 O 0.10467(11) 0.61427(9) 0.30456(6) 0.0393(3) Uani 1 1 d . . . . .
O1 O 0.1967(2) 0.75480(13) 0.24985(12) 0.0237(4) Uani 0.614(3) 1 d D . P B 1
C41 C 0.1484(4) 0.8365(5) 0.2853(4) 0.0184(12) Uani 0.614(3) 1 d D . P B 1
C42 C 0.1728(10) 0.8295(10) 0.3566(6) 0.0305(15) Uani 0.614(3) 1 d D . P B 1
C43 C 0.0162(3) 0.8700(3) 0.29505(17) 0.0286(7) Uani 0.614(3) 1 d D . P B 1
C44 C 0.1992(8) 0.9039(7) 0.2387(7) 0.0313(16) Uani 0.614(3) 1 d D . P B 1
C45 C 0.14921(15) 0.63827(11) 0.09563(8) 0.0333(3) Uani 1 1 d . . . . .
C46 C 0.06603(19) 0.72888(15) 0.08394(11) 0.0540(5) Uani 1 1 d . . . . .
C47 C 0.1188(2) 0.55693(15) 0.06893(11) 0.0586(6) Uani 1 1 d . . . . .
C48 C 0.27246(18) 0.63598(13) 0.05434(9) 0.0466(5) Uani 1 1 d . . . . .
C49 C 0.0223(4) 0.5774(3) 0.3323(2) 0.0253(8) Uani 0.741(4) 1 d . . P C 1
C50 C -0.0744(2) 0.59332(18) 0.29837(13) 0.0399(6) Uani 0.741(4) 1 d . . P C 1
C51 C -0.0257(2) 0.6055(2) 0.41116(12) 0.0396(6) Uani 0.741(4) 1 d . . P C 1
C52 C 0.0840(2) 0.46960(17) 0.32466(15) 0.0469(7) Uani 0.741(4) 1 d . . P C 1
O4 O 0.32303(16) 0.57296(15) 0.21220(10) 0.0234(4) Uani 0.592(2) 1 d D . P B 1
C53 C 0.4241(8) 0.5410(6) 0.2238(5) 0.0253(13) Uani 0.592(2) 1 d D . P B 1
C54 C 0.5075(4) 0.4793(3) 0.1631(3) 0.0450(8) Uani 0.592(2) 1 d . . P B 1
C55 C 0.4745(3) 0.6298(3) 0.2290(3) 0.0546(11) Uani 0.592(2) 1 d . . P B 1
C56 C 0.4180(5) 0.4964(3) 0.2908(2) 0.0400(8) Uani 0.592(2) 1 d . . P B 1
F1A F 0.1491(13) 0.7506(9) 0.3769(7) 0.047(2) Uani 0.386(3) 1 d . . P B 2
F2A F 0.1447(5) 0.8892(4) 0.3958(4) 0.0466(13) Uani 0.386(3) 1 d . . P B 2
F3A F 0.2975(3) 0.7897(3) 0.3337(2) 0.0510(9) Uani 0.386(3) 1 d . . P B 2
F4A F -0.0269(2) 0.9110(2) 0.25155(14) 0.0359(8) Uani 0.386(3) 1 d . . P B 2
F5A F -0.0433(3) 0.8749(3) 0.35632(18) 0.0425(8) Uani 0.386(3) 1 d . . P B 2
F6A F 0.0140(3) 0.9914(2) 0.32353(16) 0.0446(9) Uani 0.386(3) 1 d . . P B 2
F7A F 0.3234(4) 0.8326(3) 0.2032(3) 0.0505(11) Uani 0.386(3) 1 d . . P B 2
F8A F 0.1701(14) 0.9338(14) 0.1885(12) 0.0373(18) Uani 0.386(3) 1 d . . P B 2
F9A F 0.2426(4) 0.9562(3) 0.2710(2) 0.0461(9) Uani 0.386(3) 1 d . . P B 2
O1A O 0.1459(4) 0.7673(2) 0.24618(18) 0.0254(7) Uani 0.386(3) 1 d D . P B 2
C41A C 0.1425(9) 0.8461(8) 0.2787(7) 0.029(3) Uani 0.386(3) 1 d D . P B 2
C42A C 0.181(2) 0.835(2) 0.3462(11) 0.049(5) Uani 0.386(3) 1 d D . P B 2
C43A C 0.0191(5) 0.9076(5) 0.3037(3) 0.0318(12) Uani 0.386(3) 1 d D . P B 2
C44A C 0.2272(11) 0.8937(13) 0.2358(11) 0.034(3) Uani 0.386(3) 1 d D . P B 2
F31A F 0.5237(3) 0.3912(2) 0.1968(3) 0.0926(15) Uani 0.408(2) 1 d . . P B 2
F32A F 0.3640(3) 0.4513(2) 0.1704(2) 0.0747(12) Uani 0.408(2) 1 d . . P B 2
F33A F 0.5129(5) 0.4928(5) 0.1168(4) 0.0794(19) Uani 0.408(2) 1 d . . P B 2
F34A F 0.5102(3) 0.6385(3) 0.2851(2) 0.0670(10) Uani 0.408(2) 1 d . . P B 2
F35A F 0.5299(3) 0.6399(3) 0.1759(2) 0.0726(11) Uani 0.408(2) 1 d . . P B 2
F36A F 0.6219(2) 0.5232(3) 0.2156(2) 0.0668(10) Uani 0.408(2) 1 d . . P B 2
F37A F 0.4923(8) 0.4689(6) 0.3239(5) 0.072(2) Uani 0.408(2) 1 d . . P B 2
F38A F 0.3361(4) 0.4512(3) 0.3084(3) 0.0860(16) Uani 0.408(2) 1 d . . P B 2
F39A F 0.3331(6) 0.5783(4) 0.3561(3) 0.0648(16) Uani 0.408(2) 1 d . . P B 2
O4A O 0.3320(2) 0.6138(2) 0.22791(17) 0.0306(7) Uani 0.408(2) 1 d D . P B 2
C53A C 0.4267(12) 0.5547(9) 0.2355(9) 0.028(2) Uani 0.408(2) 1 d D . P B 2
C54A C 0.4530(6) 0.4672(6) 0.1804(5) 0.076(2) Uani 0.408(2) 1 d . . P B 2
C55A C 0.5228(6) 0.5868(5) 0.2278(3) 0.0512(13) Uani 0.408(2) 1 d . . P B 2
C56A C 0.3957(8) 0.5172(6) 0.3106(4) 0.0400(8) Uani 0.408(2) 1 d . . P B 2
C49A C 0.0349(11) 0.5599(8) 0.3313(7) 0.019(3) Uiso 0.259(4) 1 d . . P C 2
C50A C -0.0841(6) 0.6524(6) 0.3381(4) 0.049(2) Uani 0.259(4) 1 d . . P C 2
C51A C 0.0336(7) 0.5431(7) 0.4029(4) 0.044(2) Uani 0.259(4) 1 d . . P C 2
C52A C 0.0248(7) 0.4915(5) 0.2848(4) 0.047(2) Uani 0.259(4) 1 d . . P C 2
F19A F -0.0723(5) 0.7013(5) 0.2837(4) 0.0443(14) Uani 0.259(4) 1 d . . P C 2
F20A F -0.1744(4) 0.6264(5) 0.3468(3) 0.0564(16) Uani 0.259(4) 1 d . . P C 2
F21A F -0.1005(7) 0.7109(5) 0.3918(4) 0.0612(18) Uani 0.259(4) 1 d . . P C 2
F22A F 0.1078(9) 0.4489(10) 0.3874(9) 0.120(5) Uani 0.259(4) 1 d . . P C 2
F24A F 0.075(3) 0.592(2) 0.4338(12) 0.054(5) Uani 0.259(4) 1 d . . P C 2
F23A F -0.065(3) 0.536(2) 0.4478(15) 0.045(4) Uani 0.259(4) 1 d . . P C 2
F25A F -0.0445(6) 0.4469(5) 0.3211(3) 0.0540(17) Uani 0.259(4) 1 d . . P C 2
F26A F -0.021(2) 0.5260(17) 0.2326(13) 0.068(5) Uani 0.259(4) 1 d . . P C 2
F27A F 0.1621(12) 0.4519(9) 0.2635(11) 0.048(2) Uani 0.259(4) 1 d . . P C 2
C58A C 0.6107(17) 0.7321(12) 0.0451(12) 0.069(4) Uani 0.404(5) 1 d . . P A 2
H58A H 0.567027 0.711994 0.088219 0.083 Uiso 0.404(5) 1 calc R . P A 2
Cl1A Cl 0.5752(7) 0.6861(5) -0.0107(4) 0.0707(18) Uani 0.404(5) 1 d . . P A 2
Cl2A Cl 0.5668(5) 0.8375(3) 0.0610(3) 0.0709(12) Uani 0.404(5) 1 d . . P A 2
Cl3A Cl 0.7440(4) 0.70059(17) 0.0563(3) 0.1129(19) Uani 0.404(5) 1 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
C57 H57 1.0000 . ?
C57 Cl1 1.837(10) . ?
C57 Cl2 1.843(12) . ?
C57 Cl3 1.801(11) . ?
P1 P2 2.6946(5) . ?
P1 C1 1.8114(13) . ?
P1 B1 1.8813(15) . ?
P1 B2 1.8817(15) . ?
P2 C19 1.8143(13) . ?
P2 C25 1.8717(14) . ?
P2 B1 1.9704(15) . ?
P2 B2 1.9631(15) . ?
N1 C7 1.4911(17) . ?
N1 C13 1.4847(16) . ?
N1 B1 1.3756(19) . ?
N2 C29 1.4820(16) . ?
N2 C35 1.4903(16) . ?
N2 B2 1.3799(18) . ?
C1 C2 1.393(2) . ?
C1 C6 1.395(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.524(2) . ?
C7 C12 1.526(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.5282(18) . ?
C13 C18 1.5273(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5305(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.528(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.389(2) . ?
C19 C24 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.5318(19) . ?
C25 C27 1.532(2) . ?
C25 C28 1.531(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.5279(19) . ?
C29 C34 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.523(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.532(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C36 1.5278(19) . ?
C35 C40 1.5260(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5341(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5335(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Al1 O2 1.7123(11) . ?
Al1 O3 1.7192(11) . ?
Al1 O1 1.710(2) . ?
Al1 O4 1.7295(18) . ?
Al1 O1A 1.749(3) . ?
Al1 O4A 1.739(3) . ?
F1 C42 1.190(19) . ?
F2 C42 1.435(15) . ?
F3 C42 1.366(12) . ?
F4 C43 1.336(4) . ?
F5 C43 1.338(4) . ?
F6 C43 1.336(3) . ?
F7 C44 1.341(9) . ?
F8 C44 1.309(19) . ?
F9 C44 1.373(13) . ?
F10 C46 1.333(3) . ?
F11 C46 1.336(2) . ?
F12 C46 1.326(3) . ?
F13 C47 1.347(3) . ?
F14 C47 1.332(3) . ?
F15 C47 1.322(3) . ?
F16 C48 1.325(2) . ?
F17 C48 1.337(2) . ?
F18 C48 1.327(3) . ?
F19 C50 1.330(10) . ?
F20 C50 1.349(3) . ?
F21 C50 1.314(4) . ?
F22 C51 1.330(4) . ?
F23 C51 1.313(11) . ?
F24 C51 1.306(12) . ?
F25 C52 1.323(4) . ?
F26 C52 1.379(5) . ?
F27 C52 1.329(7) . ?
F31 C54 1.349(4) . ?
F32 C54 1.326(5) . ?
F33 C54 1.336(7) . ?
F34 C55 1.330(5) . ?
F35 C55 1.304(6) . ?
F36 C55 1.347(4) . ?
F37 C56 1.381(8) . ?
F38 C56 1.300(6) . ?
F39 C56 1.328(5) . ?
O2 C45 1.3448(18) . ?
O3 C49 1.328(5) . ?
O3 C49A 1.395(14) . ?
O1 C41 1.340(6) . ?
C41 C42 1.543(8) . ?
C41 C43 1.573(6) . ?
C41 C44 1.559(9) . ?
C45 C46 1.553(2) . ?
C45 C47 1.544(3) . ?
C45 C48 1.561(3) . ?
C49 C50 1.521(5) . ?
C49 C51 1.554(5) . ?
C49 C52 1.608(5) . ?
O4 C53 1.324(7) . ?
C53 C54 1.506(10) . ?
C53 C55 1.677(10) . ?
C53 C56 1.506(13) . ?
F1A C42A 1.54(3) . ?
F2A C42A 1.20(3) . ?
F3A C42A 1.40(3) . ?
F4A C43A 1.324(6) . ?
F5A C43A 1.336(6) . ?
F6A C43A 1.327(7) . ?
F7A C44A 1.319(17) . ?
F8A C44A 1.39(3) . ?
F9A C44A 1.28(2) . ?
O1A C41A 1.362(10) . ?
C41A C42A 1.555(12) . ?
C41A C43A 1.536(10) . ?
C41A C44A 1.549(12) . ?
F31A C54A 1.358(8) . ?
F32A C54A 1.289(9) . ?
F33A C54A 1.425(11) . ?
F34A C55A 1.348(7) . ?
F35A C55A 1.324(7) . ?
F36A C55A 1.322(8) . ?
F37A C56A 1.339(13) . ?
F38A C56A 1.434(11) . ?
F39A C56A 1.245(7) . ?
O4A C53A 1.335(11) . ?
C53A C54A 1.643(14) . ?
C53A C55A 1.418(17) . ?
C53A C56A 1.61(2) . ?
C49A C50A 1.734(14) . ?
C49A C51A 1.461(15) . ?
C49A C52A 1.460(14) . ?
C50A F19A 1.328(11) . ?
C50A F20A 1.291(9) . ?
C50A F21A 1.340(11) . ?
C51A F22A 1.469(18) . ?
C51A F24A 1.28(4) . ?
C51A F23A 1.37(3) . ?
C52A F25A 1.336(8) . ?
C52A F26A 1.37(3) . ?
C52A F27A 1.617(17) . ?
C58A H58A 1.0000 . ?
C58A Cl1A 1.553(19) . ?
C58A Cl2A 1.559(19) . ?
C58A Cl3A 1.704(18) . ?

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 C57 H57 111.8 . . ?
Cl1 C57 Cl2 108.5(6) . . ?
Cl2 C57 H57 111.8 . . ?
Cl3 C57 H57 111.8 . . ?
Cl3 C57 Cl1 104.4(6) . . ?
Cl3 C57 Cl2 108.2(6) . . ?
C1 P1 P2 166.94(5) . . ?
C1 P1 B1 130.76(6) . . ?
C1 P1 B2 127.61(6) . . ?
B1 P1 P2 46.98(4) . . ?
B1 P1 B2 91.02(6) . . ?
B2 P1 P2 46.76(5) . . ?
C19 P2 P1 130.04(5) . . ?
C19 P2 C25 113.57(6) . . ?
C19 P2 B1 109.99(6) . . ?
C19 P2 B2 110.74(6) . . ?
C25 P2 P1 116.39(4) . . ?
C25 P2 B1 117.44(6) . . ?
C25 P2 B2 116.06(6) . . ?
B1 P2 P1 44.27(4) . . ?
B2 P2 P1 44.28(4) . . ?
B2 P2 B1 86.06(6) . . ?
C13 N1 C7 115.80(10) . . ?
B1 N1 C7 123.00(11) . . ?
B1 N1 C13 121.14(11) . . ?
C29 N2 C35 115.67(10) . . ?
B2 N2 C29 121.75(11) . . ?
B2 N2 C35 122.52(11) . . ?
C2 C1 P1 122.24(11) . . ?
C2 C1 C6 119.31(12) . . ?
C6 C1 P1 118.40(11) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.18(14) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.08(14) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.28(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.24(15) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.89(14) . . ?
C5 C6 H6 120.1 . . ?
N1 C7 H7 107.2 . . ?
N1 C7 C8 111.03(11) . . ?
N1 C7 C12 111.59(11) . . ?
C8 C7 H7 107.2 . . ?
C8 C7 C12 112.32(12) . . ?
C12 C7 H7 107.2 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.20(13) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.32(13) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.02(14) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.87(14) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 C11 111.35(13) . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 H13 106.8 . . ?
N1 C13 C14 112.44(11) . . ?
N1 C13 C18 112.37(11) . . ?
C14 C13 H13 106.8 . . ?
C18 C13 H13 106.8 . . ?
C18 C13 C14 111.24(11) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.12(11) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.41(12) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.33(12) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.34(12) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 C17 110.46(12) . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 P2 124.32(11) . . ?
C20 C19 C24 118.99(13) . . ?
C24 C19 P2 116.60(11) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.08(15) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(16) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.05(15) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.94(16) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.53(16) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P2 110.74(9) . . ?
C26 C25 C27 108.60(12) . . ?
C27 C25 P2 106.45(9) . . ?
C28 C25 P2 110.80(10) . . ?
C28 C25 C26 111.34(12) . . ?
C28 C25 C27 108.74(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29 107.0 . . ?
N2 C29 C30 111.82(11) . . ?
N2 C29 C34 112.80(11) . . ?
C30 C29 H29 107.0 . . ?
C34 C29 H29 107.0 . . ?
C34 C29 C30 110.91(11) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.40(13) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.60(13) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.05(14) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C34 110.94(14) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C29 C34 C33 109.89(13) . . ?
C29 C34 H34A 109.7 . . ?
C29 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
N2 C35 H35 107.4 . . ?
N2 C35 C36 111.35(11) . . ?
N2 C35 C40 110.78(11) . . ?
C36 C35 H35 107.4 . . ?
C40 C35 H35 107.4 . . ?
C40 C35 C36 112.31(11) . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.11(12) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C36 110.79(12) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.06(12) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C38 C39 C40 111.16(12) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C35 C40 C39 111.29(11) . . ?
C35 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
P1 B1 P2 88.76(6) . . ?
N1 B1 P1 142.26(11) . . ?
N1 B1 P2 128.91(10) . . ?
P1 B2 P2 88.96(6) . . ?
N2 B2 P1 141.17(11) . . ?
N2 B2 P2 129.85(10) . . ?
O2 Al1 O3 108.14(6) . . ?
O2 Al1 O4 103.33(8) . . ?
O2 Al1 O1A 101.27(13) . . ?
O2 Al1 O4A 121.37(13) . . ?
O3 Al1 O4 108.88(8) . . ?
O3 Al1 O1A 104.81(13) . . ?
O3 Al1 O4A 113.84(11) . . ?
O1 Al1 O2 116.47(10) . . ?
O1 Al1 O3 111.15(9) . . ?
O1 Al1 O4 108.43(11) . . ?
O4A Al1 O1A 105.31(19) . . ?
C45 O2 Al1 148.96(12) . . ?
C49 O3 Al1 150.0(2) . . ?
C49A O3 Al1 148.4(6) . . ?
C41 O1 Al1 147.9(3) . . ?
O1 C41 C42 108.4(8) . . ?
O1 C41 C43 111.9(4) . . ?
O1 C41 C44 105.4(6) . . ?
C42 C41 C43 109.8(6) . . ?
C42 C41 C44 115.0(9) . . ?
C44 C41 C43 106.4(6) . . ?
F1 C42 F2 109.4(11) . . ?
F1 C42 F3 114.3(9) . . ?
F1 C42 C41 115.3(10) . . ?
F2 C42 C41 107.2(8) . . ?
F3 C42 F2 101.0(8) . . ?
F3 C42 C41 108.5(10) . . ?
F4 C43 F5 106.6(3) . . ?
F4 C43 F6 107.8(3) . . ?
F4 C43 C41 111.2(4) . . ?
F5 C43 C41 109.2(4) . . ?
F6 C43 F5 107.4(3) . . ?
F6 C43 C41 114.4(3) . . ?
F7 C44 F9 105.4(8) . . ?
F7 C44 C41 111.3(7) . . ?
F8 C44 F7 104.8(10) . . ?
F8 C44 F9 107.6(9) . . ?
F8 C44 C41 115.2(11) . . ?
F9 C44 C41 111.9(9) . . ?
O2 C45 C46 109.15(14) . . ?
O2 C45 C47 108.58(15) . . ?
O2 C45 C48 111.73(14) . . ?
C46 C45 C48 108.12(15) . . ?
C47 C45 C46 109.70(17) . . ?
C47 C45 C48 109.55(16) . . ?
F10 C46 F11 106.74(19) . . ?
F10 C46 C45 110.43(17) . . ?
F11 C46 C45 112.21(17) . . ?
F12 C46 F10 108.79(18) . . ?
F12 C46 F11 107.44(19) . . ?
F12 C46 C45 111.06(18) . . ?
F13 C47 C45 110.41(18) . . ?
F14 C47 F13 108.75(19) . . ?
F14 C47 C45 112.3(2) . . ?
F15 C47 F13 107.6(2) . . ?
F15 C47 F14 107.32(19) . . ?
F15 C47 C45 110.31(17) . . ?
F16 C48 F17 108.44(15) . . ?
F16 C48 F18 108.03(18) . . ?
F16 C48 C45 110.32(16) . . ?
F17 C48 C45 112.32(17) . . ?
F18 C48 F17 107.83(17) . . ?
F18 C48 C45 109.77(15) . . ?
O3 C49 C50 116.7(3) . . ?
O3 C49 C51 110.5(3) . . ?
O3 C49 C52 105.0(3) . . ?
C50 C49 C51 110.3(3) . . ?
C50 C49 C52 107.3(3) . . ?
C51 C49 C52 106.4(3) . . ?
F19 C50 F20 107.8(4) . . ?
F19 C50 C49 111.9(4) . . ?
F20 C50 C49 113.0(3) . . ?
F21 C50 F19 107.1(4) . . ?
F21 C50 F20 107.4(2) . . ?
F21 C50 C49 109.4(2) . . ?
F22 C51 C49 108.5(3) . . ?
F23 C51 F22 106.7(7) . . ?
F23 C51 C49 113.1(5) . . ?
F24 C51 F22 106.3(5) . . ?
F24 C51 F23 109.2(7) . . ?
F24 C51 C49 112.6(5) . . ?
F25 C52 F26 108.5(3) . . ?
F25 C52 F27 98.8(3) . . ?
F25 C52 C49 113.3(3) . . ?
F26 C52 C49 108.8(3) . . ?
F27 C52 F26 115.4(4) . . ?
F27 C52 C49 111.8(4) . . ?
C53 O4 Al1 150.5(4) . . ?
O4 C53 C54 110.8(5) . . ?
O4 C53 C55 107.4(6) . . ?
O4 C53 C56 112.5(8) . . ?
C54 C53 C55 105.6(7) . . ?
C54 C53 C56 112.3(6) . . ?
C56 C53 C55 107.8(5) . . ?
F31 C54 C53 112.5(4) . . ?
F32 C54 F31 107.8(3) . . ?
F32 C54 F33 109.5(4) . . ?
F32 C54 C53 108.7(5) . . ?
F33 C54 F31 105.5(4) . . ?
F33 C54 C53 112.7(5) . . ?
F34 C55 F36 108.2(3) . . ?
F34 C55 C53 109.4(5) . . ?
F35 C55 F34 109.1(3) . . ?
F35 C55 F36 108.3(4) . . ?
F35 C55 C53 110.7(4) . . ?
F36 C55 C53 111.0(4) . . ?
F37 C56 C53 113.4(6) . . ?
F38 C56 F37 109.5(4) . . ?
F38 C56 F39 110.0(5) . . ?
F38 C56 C53 109.4(4) . . ?
F39 C56 F37 102.3(4) . . ?
F39 C56 C53 112.0(5) . . ?
C41A O1A Al1 152.2(7) . . ?
O1A C41A C42A 115.0(16) . . ?
O1A C41A C43A 110.0(7) . . ?
O1A C41A C44A 113.2(12) . . ?
C43A C41A C42A 103.1(12) . . ?
C43A C41A C44A 114.2(10) . . ?
C44A C41A C42A 100.6(15) . . ?
F1A C42A C41A 105.4(17) . . ?
F2A C42A F1A 102.0(17) . . ?
F2A C42A F3A 112.9(15) . . ?
F2A C42A C41A 125(2) . . ?
F3A C42A F1A 91.6(18) . . ?
F3A C42A C41A 112.6(17) . . ?
F4A C43A F5A 107.8(4) . . ?
F4A C43A F6A 109.0(5) . . ?
F4A C43A C41A 107.7(7) . . ?
F5A C43A C41A 112.2(7) . . ?
F6A C43A F5A 108.3(5) . . ?
F6A C43A C41A 111.8(5) . . ?
F7A C44A F8A 109.7(17) . . ?
F7A C44A C41A 110.1(12) . . ?
F8A C44A C41A 101.2(15) . . ?
F9A C44A F7A 112.7(11) . . ?
F9A C44A F8A 108.9(15) . . ?
F9A C44A C41A 113.6(15) . . ?
C53A O4A Al1 153.2(8) . . ?
O4A C53A C54A 105.2(7) . . ?
O4A C53A C55A 117.0(12) . . ?
O4A C53A C56A 107.5(12) . . ?
C55A C53A C54A 112.0(10) . . ?
C55A C53A C56A 109.4(8) . . ?
C56A C53A C54A 105.1(11) . . ?
F31A C54A F33A 107.5(6) . . ?
F31A C54A C53A 111.6(8) . . ?
F32A C54A F31A 111.4(8) . . ?
F32A C54A F33A 107.1(7) . . ?
F32A C54A C53A 114.9(7) . . ?
F33A C54A C53A 103.7(10) . . ?
F34A C55A C53A 109.8(7) . . ?
F35A C55A F34A 106.8(5) . . ?
F35A C55A C53A 109.7(8) . . ?
F36A C55A F34A 107.6(5) . . ?
F36A C55A F35A 107.0(5) . . ?
F36A C55A C53A 115.5(7) . . ?
F37A C56A F38A 103.7(7) . . ?
F37A C56A C53A 108.6(8) . . ?
F38A C56A C53A 109.2(7) . . ?
F39A C56A F37A 114.7(8) . . ?
F39A C56A F38A 107.5(8) . . ?
F39A C56A C53A 112.7(8) . . ?
O3 C49A C50A 89.8(7) . . ?
O3 C49A C51A 111.0(9) . . ?
O3 C49A C52A 119.0(10) . . ?
C51A C49A C50A 104.0(9) . . ?
C52A C49A C50A 105.1(9) . . ?
C52A C49A C51A 121.2(10) . . ?
F19A C50A C49A 112.1(7) . . ?
F19A C50A F21A 104.4(8) . . ?
F20A C50A C49A 110.9(8) . . ?
F20A C50A F19A 110.0(7) . . ?
F20A C50A F21A 108.1(7) . . ?
F21A C50A C49A 111.1(8) . . ?
C49A C51A F22A 95.5(9) . . ?
F24A C51A C49A 117.0(14) . . ?
F24A C51A F22A 111.6(16) . . ?
F24A C51A F23A 108.5(17) . . ?
F23A C51A C49A 118.6(15) . . ?
F23A C51A F22A 104.1(17) . . ?
C49A C52A F27A 87.7(8) . . ?
F25A C52A C49A 108.9(8) . . ?
F25A C52A F26A 106.0(9) . . ?
F25A C52A F27A 123.5(9) . . ?
F26A C52A C49A 114.6(13) . . ?
F26A C52A F27A 115.2(13) . . ?
Cl1A C58A H58A 100.8 . . ?
Cl1A C58A Cl2A 120.2(13) . . ?
Cl1A C58A Cl3A 124.1(13) . . ?
Cl2A C58A H58A 100.8 . . ?
Cl2A C58A Cl3A 105.2(10) . . ?
Cl3A C58A H58A 100.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_B                   
;
PROBLEM: Hirshfeld Test Diff for F12 --C46 . 8.9 s.u.
RESPONSE: High standard uncertainity of the bond length is a result
of conformational instability (dynamic disorder) of large, flexible aluminate anion. 
;
####################################################################### 
# 
# 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_C
_database_code_depnum_ccdc_archive 'CCDC 2163477'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H37 B Br N P, Al C16 F36 O4'
_chemical_formula_sum            'C38 H37 Al B Br F36 N O4 P'
_chemical_formula_weight         1404.35
_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'
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      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                   12.081(3)
_cell_length_b                   14.550(3)
_cell_length_c                   15.910(5)
_cell_angle_alpha                76.92(2)
_cell_angle_beta                 79.54(2)
_cell_angle_gamma                76.776(18)
_cell_volume                     2626.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10292
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      1.59
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8352
_exptl_absorpt_correction_T_min  0.6539
_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    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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                9727
_reflns_number_total             14165
_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         1.463
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0163(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         14165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1463P)²+2.1108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2415
_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:
 C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C01X(H01A,H01B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.05091(4) 0.93840(3) 0.11096(3) 0.03919(15) Uani 1 1 d . . . . .
P1 P 0.22101(8) 0.76615(7) 0.22298(6) 0.0286(2) Uani 1 1 d . . . . .
H1 H 0.312(3) 0.694(3) 0.189(3) 0.020(9) Uiso 1 1 d . . . . .
N1 N 0.0487(3) 0.7324(2) 0.1334(2) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.3014(4) 0.8565(3) 0.2323(3) 0.0348(8) Uani 1 1 d . . . . .
C01X C -0.1626(3) 0.8011(3) 0.1512(3) 0.0362(8) Uani 1 1 d . . . . .
H01A H -0.169551 0.762650 0.211095 0.043 Uiso 1 1 calc R . . . .
H01B H -0.149625 0.864956 0.154138 0.043 Uiso 1 1 calc R . . . .
C2 C 0.3622(4) 0.8912(3) 0.1415(3) 0.0431(10) Uani 1 1 d . . . . .
H2A H 0.411608 0.836029 0.119149 0.065 Uiso 1 1 calc GR . . . .
H2B H 0.409070 0.936736 0.144833 0.065 Uiso 1 1 calc GR . . . .
H2C H 0.304956 0.923092 0.102374 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.2227(4) 0.9397(3) 0.2712(3) 0.0431(10) Uani 1 1 d . . . . .
H3A H 0.170152 0.977038 0.230008 0.065 Uiso 1 1 calc GR . . . .
H3B H 0.269399 0.981346 0.282518 0.065 Uiso 1 1 calc GR . . . .
H3C H 0.178416 0.913833 0.325895 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.3893(4) 0.8019(3) 0.2938(3) 0.0425(9) Uani 1 1 d . . . . .
H4A H 0.349041 0.776488 0.350589 0.064 Uiso 1 1 calc GR . . . .
H4B H 0.435970 0.845719 0.301201 0.064 Uiso 1 1 calc GR . . . .
H4C H 0.439191 0.748509 0.268970 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.1527(3) 0.7137(3) 0.3266(2) 0.0306(7) Uani 1 1 d . . . . .
C6 C 0.2017(4) 0.6252(3) 0.3731(3) 0.0364(8) Uani 1 1 d . . . . .
H6 H 0.275398 0.592466 0.351895 0.044 Uiso 1 1 calc R . . . .
C7 C 0.1419(4) 0.5849(3) 0.4508(3) 0.0446(10) Uani 1 1 d . . . . .
H7 H 0.174758 0.524465 0.482910 0.054 Uiso 1 1 calc R . . . .
C8 C 0.0354(4) 0.6324(3) 0.4813(3) 0.0444(10) Uani 1 1 d . . . . .
H8 H -0.005269 0.603926 0.534003 0.053 Uiso 1 1 calc R . . . .
C9 C -0.0135(4) 0.7215(3) 0.4363(3) 0.0420(9) Uani 1 1 d . . . . .
H9 H -0.086336 0.754693 0.458571 0.050 Uiso 1 1 calc R . . . .
C10 C 0.0451(3) 0.7613(3) 0.3588(3) 0.0352(8) Uani 1 1 d . . . . .
H10 H 0.011725 0.821768 0.327119 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0982(3) 0.6275(2) 0.1596(2) 0.0307(7) Uani 1 1 d . . . . .
H11 H 0.169696 0.623210 0.184727 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0194(3) 0.5750(3) 0.2303(3) 0.0346(8) Uani 1 1 d . . . . .
H12A H -0.053777 0.578762 0.208874 0.041 Uiso 1 1 calc R . . . .
H12B H 0.001954 0.605885 0.281934 0.041 Uiso 1 1 calc R . . . .
C13 C 0.0785(4) 0.4686(3) 0.2560(3) 0.0420(9) Uani 1 1 d . . . . .
H13A H 0.145951 0.465263 0.284642 0.050 Uiso 1 1 calc R . . . .
H13B H 0.024428 0.433604 0.298591 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1169(4) 0.4199(3) 0.1785(3) 0.0439(10) Uani 1 1 d . . . . .
H14A H 0.048672 0.415259 0.154603 0.053 Uiso 1 1 calc R . . . .
H14B H 0.159459 0.353784 0.197457 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1935(4) 0.4747(3) 0.1073(3) 0.0443(10) Uani 1 1 d . . . . .
H15A H 0.212458 0.443193 0.056046 0.053 Uiso 1 1 calc R . . . .
H15B H 0.266188 0.472610 0.128756 0.053 Uiso 1 1 calc R . . . .
C16 C 0.1344(4) 0.5793(3) 0.0801(3) 0.0380(8) Uani 1 1 d . . . . .
H16A H 0.065960 0.581806 0.052975 0.046 Uiso 1 1 calc R . . . .
H16B H 0.187505 0.614313 0.036587 0.046 Uiso 1 1 calc R . . . .
C17 C -0.0603(3) 0.7505(3) 0.0950(2) 0.0322(7) Uani 1 1 d . . . . .
H17 H -0.076410 0.685767 0.096176 0.039 Uiso 1 1 calc R . . . .
C18 C -0.0499(4) 0.8010(3) -0.0005(3) 0.0371(8) Uani 1 1 d . . . . .
H18A H 0.013025 0.762783 -0.034874 0.045 Uiso 1 1 calc R . . . .
H18B H -0.031186 0.865031 -0.005827 0.045 Uiso 1 1 calc R . . . .
C19 C -0.1630(4) 0.8128(3) -0.0366(3) 0.0467(10) Uani 1 1 d . . . . .
H19A H -0.157019 0.849512 -0.097201 0.056 Uiso 1 1 calc R . . . .
H19B H -0.177244 0.748664 -0.037253 0.056 Uiso 1 1 calc R . . . .
C20 C -0.2620(4) 0.8650(3) 0.0186(3) 0.0493(11) Uani 1 1 d . . . . .
H20A H -0.334087 0.870626 -0.005157 0.059 Uiso 1 1 calc R . . . .
H20B H -0.250212 0.930893 0.015572 0.059 Uiso 1 1 calc R . . . .
C21 C -0.2737(4) 0.8134(3) 0.1129(3) 0.0443(10) Uani 1 1 d . . . . .
H21A H -0.291659 0.749382 0.116681 0.053 Uiso 1 1 calc R . . . .
H21B H -0.337736 0.850690 0.147170 0.053 Uiso 1 1 calc R . . . .
B1 B 0.0992(4) 0.8016(3) 0.1479(3) 0.0310(8) Uani 1 1 d . . . . .
Al1 Al 0.38297(9) 0.73721(8) 0.70590(7) 0.0278(2) Uani 1 1 d . . . . .
F1 F 0.7753(2) 0.6797(2) 0.58622(19) 0.0583(8) Uani 1 1 d . . . . .
F2 F 0.6750(3) 0.7810(4) 0.6701(2) 0.0881(13) Uani 1 1 d . . . . .
F3 F 0.6435(2) 0.6352(3) 0.68793(19) 0.0676(10) Uani 1 1 d . . . . .
F4 F 0.5403(3) 0.9142(2) 0.5719(3) 0.0759(10) Uani 1 1 d . . . . .
F5 F 0.6994(3) 0.8613(3) 0.4961(3) 0.0976(16) Uani 1 1 d . . . . .
F6 F 0.5346(3) 0.8723(2) 0.4449(2) 0.0639(9) Uani 1 1 d . . . . .
F7 F 0.6915(3) 0.6989(4) 0.4373(2) 0.0902(13) Uani 1 1 d . . . . .
F8 F 0.6235(3) 0.5890(2) 0.5405(3) 0.0856(13) Uani 1 1 d . . . . .
F9 F 0.5132(3) 0.6976(3) 0.4563(2) 0.0699(9) Uani 1 1 d . . . . .
F10 F 0.5975(3) 0.8657(4) 0.8299(3) 0.0970(15) Uani 1 1 d . . . . .
F11 F 0.4514(3) 0.9723(2) 0.7782(2) 0.0667(9) Uani 1 1 d . . . . .
F12 F 0.4514(3) 0.9406(2) 0.9162(2) 0.0566(7) Uani 1 1 d . . . . .
F13 F 0.5762(3) 0.6846(2) 0.8647(2) 0.0631(8) Uani 1 1 d . . . . .
F14 F 0.5199(3) 0.7517(2) 0.9760(2) 0.0658(9) Uani 1 1 d . . . . .
F15 F 0.4067(5) 0.6643(2) 0.9412(2) 0.0902(14) Uani 1 1 d . . . . .
F16 F 0.2509(4) 0.9360(3) 0.8624(3) 0.1034(17) Uani 1 1 d . . . . .
F17 F 0.2886(3) 0.8293(3) 0.9829(2) 0.0702(10) Uani 1 1 d . . . . .
F18 F 0.2309(2) 0.7861(2) 0.8809(2) 0.0570(8) Uani 1 1 d . . . . .
F19 F 0.4456(3) 0.36962(18) 0.8435(2) 0.0542(7) Uani 1 1 d . . . . .
F20 F 0.5534(3) 0.4730(2) 0.8230(2) 0.0610(8) Uani 1 1 d . . . . .
F21 F 0.4083(3) 0.4777(2) 0.9223(2) 0.0598(8) Uani 1 1 d . . . . .
F22 F 0.2111(3) 0.5966(2) 0.8710(2) 0.0549(7) Uani 1 1 d . . . . .
F23 F 0.1737(2) 0.5734(2) 0.7521(2) 0.0510(7) Uani 1 1 d . . . . .
F24 F 0.2175(3) 0.4533(2) 0.8562(2) 0.0543(7) Uani 1 1 d . . . . .
F25 F 0.5028(3) 0.4599(2) 0.6685(2) 0.0620(8) Uani 1 1 d . . . . .
F26 F 0.3372(3) 0.4191(2) 0.6979(2) 0.0618(8) Uani 1 1 d . . . . .
F27 F 0.3551(3) 0.5610(2) 0.62619(18) 0.0576(7) Uani 1 1 d . . . . .
F28 F 0.2752(3) 0.9587(2) 0.6448(2) 0.0571(7) Uani 1 1 d . . . . .
F29 F 0.1141(3) 0.9618(2) 0.7286(2) 0.0682(9) Uani 1 1 d . . . . .
F30 F 0.1176(3) 1.0149(2) 0.5897(2) 0.0626(8) Uani 1 1 d . . . . .
F31 F 0.0293(3) 0.8004(3) 0.75964(19) 0.0623(8) Uani 1 1 d . . . . .
F32 F -0.0376(2) 0.8938(2) 0.6473(2) 0.0590(8) Uani 1 1 d . . . . .
F33 F 0.0345(3) 0.7435(2) 0.6458(2) 0.0573(7) Uani 1 1 d . . . . .
F34 F 0.1069(3) 0.8801(2) 0.49831(18) 0.0574(8) Uani 1 1 d . . . . .
F35 F 0.2292(3) 0.7492(2) 0.53064(19) 0.0564(7) Uani 1 1 d . . . . .
F36 F 0.2840(3) 0.8849(2) 0.50382(18) 0.0567(8) Uani 1 1 d . . . . .
O1 O 0.4717(2) 0.7487(2) 0.60800(18) 0.0383(6) Uani 1 1 d . . . . .
O2 O 0.4233(2) 0.8013(2) 0.77039(18) 0.0345(6) Uani 1 1 d . . . . .
O3 O 0.3987(3) 0.61894(19) 0.7625(2) 0.0376(6) Uani 1 1 d . . . . .
O4 O 0.2429(2) 0.7771(2) 0.68626(17) 0.0340(6) Uani 1 1 d . . . . .
C22 C 0.5797(3) 0.7496(3) 0.5661(3) 0.0389(9) Uani 1 1 d . . . . .
C23 C 0.6702(4) 0.7050(5) 0.6265(3) 0.0641(17) Uani 1 1 d . . . . .
C24 C 0.5881(5) 0.8503(4) 0.5164(4) 0.0649(15) Uani 1 1 d . . . . .
C25 C 0.5995(5) 0.6804(4) 0.4980(4) 0.0614(14) Uani 1 1 d . . . . .
C26 C 0.4208(3) 0.8162(3) 0.8509(3) 0.0341(8) Uani 1 1 d . . . . .
C27 C 0.2940(5) 0.8388(6) 0.8968(4) 0.0679(17) Uani 1 1 d . . . . .
C28 C 0.4852(6) 0.7277(4) 0.9092(4) 0.0691(17) Uani 1 1 d . . . . .
C29 C 0.4751(7) 0.9029(4) 0.8440(4) 0.0743(19) Uani 1 1 d . . . . .
C30 C 0.3691(4) 0.5324(3) 0.7753(3) 0.0378(9) Uani 1 1 d . . . . .
C31 C 0.3908(4) 0.4922(3) 0.6908(3) 0.0467(10) Uani 1 1 d . . . . .
C32 C 0.2416(4) 0.5388(3) 0.8146(3) 0.0436(10) Uani 1 1 d . . . . .
C33 C 0.4459(4) 0.4619(3) 0.8414(3) 0.0445(10) Uani 1 1 d . . . . .
C34 C 0.1672(3) 0.8436(3) 0.6397(3) 0.0348(8) Uani 1 1 d . . . . .
C35 C 0.1972(4) 0.8395(4) 0.5413(3) 0.0449(10) Uani 1 1 d . . . . .
C36 C 0.0461(4) 0.8205(4) 0.6737(3) 0.0458(10) Uani 1 1 d . . . . .
C37 C 0.1693(4) 0.9465(3) 0.6499(3) 0.0488(11) 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
Br1 B1 1.926(4) . ?
P1 H1 1.45(4) . ?
P1 C1 1.849(4) . ?
P1 C5 1.790(4) . ?
P1 B1 1.967(4) . ?
N1 C11 1.498(4) . ?
N1 C17 1.496(5) . ?
N1 B1 1.370(5) . ?
C1 C2 1.529(6) . ?
C1 C3 1.533(6) . ?
C1 C4 1.535(6) . ?
C01X H01A 0.9900 . ?
C01X H01B 0.9900 . ?
C01X C17 1.532(6) . ?
C01X C21 1.530(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.391(5) . ?
C5 C10 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.520(5) . ?
C11 C16 1.530(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.546(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 1.0000 . ?
C17 C18 1.527(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.535(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Al1 O1 1.721(3) . ?
Al1 O2 1.726(3) . ?
Al1 O3 1.738(3) . ?
Al1 O4 1.721(3) . ?
F1 C23 1.324(6) . ?
F2 C23 1.450(9) . ?
F3 C23 1.295(6) . ?
F4 C24 1.385(7) . ?
F5 C24 1.362(7) . ?
F6 C24 1.349(7) . ?
F7 C25 1.368(7) . ?
F8 C25 1.341(7) . ?
F9 C25 1.284(7) . ?
F10 C29 1.449(9) . ?
F11 C29 1.302(7) . ?
F12 C29 1.341(7) . ?
F13 C28 1.306(7) . ?
F14 C28 1.350(7) . ?
F15 C28 1.423(8) . ?
F16 C27 1.410(9) . ?
F17 C27 1.337(7) . ?
F18 C27 1.286(7) . ?
F19 C33 1.336(5) . ?
F20 C33 1.318(6) . ?
F21 C33 1.338(6) . ?
F22 C32 1.315(5) . ?
F23 C32 1.340(5) . ?
F24 C32 1.338(5) . ?
F25 C31 1.337(6) . ?
F26 C31 1.340(5) . ?
F27 C31 1.320(6) . ?
F28 C37 1.317(6) . ?
F29 C37 1.349(6) . ?
F30 C37 1.341(5) . ?
F31 C36 1.320(6) . ?
F32 C36 1.339(5) . ?
F33 C36 1.337(6) . ?
F34 C35 1.342(5) . ?
F35 C35 1.323(6) . ?
F36 C35 1.344(6) . ?
O1 C22 1.354(5) . ?
O2 C26 1.341(5) . ?
O3 C30 1.349(5) . ?
O4 C34 1.355(4) . ?
C22 C23 1.520(7) . ?
C22 C24 1.516(7) . ?
C22 C25 1.592(8) . ?
C26 C27 1.568(7) . ?
C26 C28 1.544(7) . ?
C26 C29 1.525(7) . ?
C30 C31 1.542(7) . ?
C30 C32 1.543(6) . ?
C30 C33 1.565(6) . ?
C34 C35 1.553(6) . ?
C34 C36 1.550(6) . ?
C34 C37 1.547(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 H1 102.2(15) . . ?
C1 P1 B1 120.46(18) . . ?
C5 P1 H1 109.5(15) . . ?
C5 P1 C1 112.10(18) . . ?
C5 P1 B1 103.99(18) . . ?
B1 P1 H1 108.4(16) . . ?
C17 N1 C11 113.1(3) . . ?
B1 N1 C11 121.3(3) . . ?
B1 N1 C17 125.6(3) . . ?
C2 C1 P1 107.5(3) . . ?
C2 C1 C3 112.1(4) . . ?
C2 C1 C4 110.5(4) . . ?
C3 C1 P1 111.8(3) . . ?
C3 C1 C4 109.7(3) . . ?
C4 C1 P1 105.1(3) . . ?
H01A C01X H01B 108.1 . . ?
C17 C01X H01A 109.5 . . ?
C17 C01X H01B 109.5 . . ?
C21 C01X H01A 109.5 . . ?
C21 C01X H01B 109.5 . . ?
C21 C01X C17 110.5(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 121.8(3) . . ?
C6 C5 C10 119.7(3) . . ?
C10 C5 P1 118.5(3) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.7(4) . . ?
C9 C10 H10 119.6 . . ?
N1 C11 H11 106.8 . . ?
N1 C11 C12 112.8(3) . . ?
N1 C11 C16 111.0(3) . . ?
C12 C11 H11 106.8 . . ?
C12 C11 C16 112.2(3) . . ?
C16 C11 H11 106.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C11 C12 C13 109.5(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.3(3) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.8(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.1(4) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 C11 110.2(4) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 C01X 111.9(3) . . ?
N1 C17 H17 106.1 . . ?
N1 C17 C18 113.2(3) . . ?
C01X C17 H17 106.1 . . ?
C18 C17 C01X 112.7(3) . . ?
C18 C17 H17 106.1 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.2(4) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.7(4) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 C21 111.9(4) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C01X C21 H21A 109.5 . . ?
C01X C21 H21B 109.5 . . ?
C20 C21 C01X 110.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
Br1 B1 P1 113.7(2) . . ?
N1 B1 Br1 125.6(3) . . ?
N1 B1 P1 120.3(3) . . ?
O1 Al1 O2 107.65(15) . . ?
O1 Al1 O3 112.38(16) . . ?
O2 Al1 O3 106.12(15) . . ?
O4 Al1 O1 108.77(14) . . ?
O4 Al1 O2 113.27(15) . . ?
O4 Al1 O3 108.70(15) . . ?
C22 O1 Al1 147.4(3) . . ?
C26 O2 Al1 147.3(3) . . ?
C30 O3 Al1 147.7(3) . . ?
C34 O4 Al1 147.1(3) . . ?
O1 C22 C23 112.4(3) . . ?
O1 C22 C24 109.7(4) . . ?
O1 C22 C25 105.7(4) . . ?
C23 C22 C25 105.5(4) . . ?
C24 C22 C23 114.4(5) . . ?
C24 C22 C25 108.6(4) . . ?
F1 C23 F2 105.9(5) . . ?
F1 C23 C22 114.6(4) . . ?
F2 C23 C22 104.9(5) . . ?
F3 C23 F1 110.5(5) . . ?
F3 C23 F2 105.5(5) . . ?
F3 C23 C22 114.3(5) . . ?
F4 C24 C22 108.3(4) . . ?
F5 C24 F4 103.3(5) . . ?
F5 C24 C22 111.1(4) . . ?
F6 C24 F4 111.1(5) . . ?
F6 C24 F5 111.7(5) . . ?
F6 C24 C22 111.0(5) . . ?
F7 C25 C22 108.6(5) . . ?
F8 C25 F7 108.8(5) . . ?
F8 C25 C22 108.6(5) . . ?
F9 C25 F7 106.4(5) . . ?
F9 C25 F8 113.0(6) . . ?
F9 C25 C22 111.2(4) . . ?
O2 C26 C27 110.7(4) . . ?
O2 C26 C28 112.2(4) . . ?
O2 C26 C29 108.5(4) . . ?
C28 C26 C27 107.5(5) . . ?
C29 C26 C27 108.2(5) . . ?
C29 C26 C28 109.6(5) . . ?
F16 C27 C26 105.9(5) . . ?
F17 C27 F16 108.0(5) . . ?
F17 C27 C26 112.0(5) . . ?
F18 C27 F16 109.1(5) . . ?
F18 C27 F17 109.4(5) . . ?
F18 C27 C26 112.3(5) . . ?
F13 C28 F14 107.6(5) . . ?
F13 C28 F15 109.5(5) . . ?
F13 C28 C26 111.3(5) . . ?
F14 C28 F15 110.3(5) . . ?
F14 C28 C26 112.1(5) . . ?
F15 C28 C26 106.0(5) . . ?
F10 C29 C26 104.4(5) . . ?
F11 C29 F10 107.0(6) . . ?
F11 C29 F12 108.1(5) . . ?
F11 C29 C26 114.6(5) . . ?
F12 C29 F10 108.2(5) . . ?
F12 C29 C26 114.1(5) . . ?
O3 C30 C31 112.5(4) . . ?
O3 C30 C32 110.4(3) . . ?
O3 C30 C33 106.8(3) . . ?
C31 C30 C32 109.5(4) . . ?
C31 C30 C33 108.3(4) . . ?
C32 C30 C33 109.3(4) . . ?
F25 C31 F26 107.3(4) . . ?
F25 C31 C30 111.0(4) . . ?
F26 C31 C30 112.6(4) . . ?
F27 C31 F25 107.4(4) . . ?
F27 C31 F26 108.6(4) . . ?
F27 C31 C30 109.8(4) . . ?
F22 C32 F23 107.2(4) . . ?
F22 C32 F24 107.0(4) . . ?
F22 C32 C30 111.6(4) . . ?
F23 C32 C30 110.6(4) . . ?
F24 C32 F23 107.4(4) . . ?
F24 C32 C30 112.7(4) . . ?
F19 C33 F21 106.8(4) . . ?
F19 C33 C30 112.6(4) . . ?
F20 C33 F19 107.6(4) . . ?
F20 C33 F21 107.1(4) . . ?
F20 C33 C30 111.8(4) . . ?
F21 C33 C30 110.6(4) . . ?
O4 C34 C35 110.6(3) . . ?
O4 C34 C36 107.7(3) . . ?
O4 C34 C37 111.0(3) . . ?
C36 C34 C35 109.4(4) . . ?
C37 C34 C35 107.9(4) . . ?
C37 C34 C36 110.2(4) . . ?
F34 C35 F36 108.2(4) . . ?
F34 C35 C34 111.7(4) . . ?
F35 C35 F34 107.5(4) . . ?
F35 C35 F36 107.7(4) . . ?
F35 C35 C34 110.5(4) . . ?
F36 C35 C34 111.1(4) . . ?
F31 C36 F32 107.8(4) . . ?
F31 C36 F33 107.3(4) . . ?
F31 C36 C34 110.7(4) . . ?
F32 C36 C34 112.3(4) . . ?
F33 C36 F32 107.9(4) . . ?
F33 C36 C34 110.6(4) . . ?
F28 C37 F29 107.3(4) . . ?
F28 C37 F30 108.1(4) . . ?
F28 C37 C34 111.3(4) . . ?
F29 C37 C34 109.9(4) . . ?
F30 C37 F29 107.2(4) . . ?
F30 C37 C34 112.7(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_C                   
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PROBLEM: Hirshfeld Test Diff for F10 --C29 . 8.0 s.u.
RESPONSE: High standard uncertainity of the bond length is a result
of conformational instability (dynamic disorder) of large, flexible aluminate anion. 
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