# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2240178'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_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 -, C21 H37 B N2 O P +'
_chemical_formula_sum            'C37 H37 Al B F36 N2 O5 P'
_chemical_formula_weight         1342.44
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0561(3)
_cell_length_b                   40.9364(7)
_cell_length_c                   17.3489(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.9290(10)
_cell_angle_gamma                90
_cell_volume                     10601.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    89710
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.238
_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            'light brown'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54894
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_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                16051
_reflns_number_total             21431
_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         0.677
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1788
_refine_ls_number_reflns         21431
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.057
_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)+(0.0524P)²+29.8971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66A-F52A = C66A-F53A = C66A-F54A
 1.332 with sigma of 0.02
 C44-F1 \\sim C44-F2 \\sim C44-F3
 with sigma of 0.02
 C44A-F1A \\sim C44A-F2A \\sim C44A-F3A
 with sigma of 0.02
 C45-F4 \\sim C45-F5 \\sim C45-F6
 with sigma of 0.02
 C45A-F4A \\sim C45A-F5A \\sim C45A-F6A
 with sigma of 0.02
 C63-C64 \\sim C63-C65 \\sim C63-C66 \\sim C63A-C64A \\sim C63A-C65A \\sim
C63A-C66A
 with sigma of 0.02
 C71-C72 \\sim C71-C73 \\sim C71-C74 \\sim C71A-C72A \\sim C71A-C73A \\sim
C71A-C74A
 with sigma of 0.02
 O10-C71 \\sim O10A-C71A
 with sigma of 0.02
 F52A-F53A \\sim F53A-F54A \\sim F54A-F52A
 with sigma of 0.02
 F64A-F65A \\sim F65A-F66A \\sim F66A-F64A \\sim F67A-F68A \\sim F68A-F69A
\\sim F69A-F67A
 with sigma of 0.02
 C73-F67 \\sim C73-F68 \\sim C73-F69
 with sigma of 0.02
 C60A-F37A \\sim C60A-F38A \\sim C60A-F39A
 with sigma of 0.02
 C61A-F40A \\sim C61A-F41A \\sim C61A-F42A
 with sigma of 0.02
 C62A-F43A \\sim C62A-F44A \\sim C62A-F45A
 with sigma of 0.02
 C68A-F55A \\sim C68A-F56A \\sim C68A-F57A
 with sigma of 0.02
 C69A-F58A \\sim C69A-F59A \\sim C69A-F60A
 with sigma of 0.02
 C70A-F61A \\sim C70A-F62A \\sim C70A-F63A
 with sigma of 0.02
 C67A-C68A \\sim C67A-C69A \\sim C67A-C70A
 with sigma of 0.02
3. Others
 Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(F49A)=Sof(F50A)=Sof(F51A)=Sof(F52A)=
 Sof(F53A)=Sof(F54A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=Sof(C66A)=1-FVAR(1)
 Sof(F46)=Sof(F47)=Sof(F48)=Sof(F49)=Sof(F50)=Sof(F51)=Sof(F52)=Sof(F53)=
 Sof(F54)=Sof(C63)=Sof(C64)=Sof(C65)=Sof(C66)=FVAR(1)
 Sof(F64A)=Sof(F65A)=Sof(F66A)=Sof(F67A)=Sof(F68A)=Sof(F69A)=Sof(F70A)=
 Sof(F71A)=Sof(F72A)=Sof(O10A)=Sof(C71A)=Sof(C72A)=Sof(C73A)=Sof(C74A)=1-FVAR(2)
 Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=Sof(F68)=Sof(F69)=Sof(F70)=Sof(F71)=
 Sof(F72)=Sof(O10)=Sof(C71)=Sof(C72)=Sof(C73)=Sof(C74)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(C44)=Sof(C45)=Sof(C46)=FVAR(3)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(F40A)=Sof(F41A)=Sof(F42A)=Sof(F43A)=
 Sof(F44A)=Sof(F45A)=Sof(O7A)=Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=1-FVAR(4)
 Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=
 Sof(F45)=Sof(O7)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=FVAR(4)
 Sof(O9A)=Sof(C67A)=Sof(C68A)=Sof(C70A)=Sof(C69A)=Sof(F55A)=Sof(F56A)=
 Sof(F57A)=Sof(F58A)=Sof(F59A)=Sof(F60A)=Sof(F63A)=Sof(F61A)=Sof(F62A)=1-FVAR(5)
 Sof(F55)=Sof(F56)=Sof(F57)=Sof(F58)=Sof(F59)=Sof(F60)=Sof(F61)=Sof(F62)=
 Sof(F63)=Sof(O9)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=FVAR(5)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C29(H29), C32(H32)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.22727(6) 0.38784(2) 0.77864(5) 0.02638(19) Uani 1 1 d . . . . .
O1 O 0.31874(19) 0.37785(6) 0.96428(15) 0.0385(6) Uani 1 1 d . . . . .
N1 N 0.27680(19) 0.33651(7) 0.85756(17) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.20344(19) 0.32190(7) 0.68702(17) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.2853(2) 0.36832(8) 0.8900(2) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.3127(2) 0.30947(8) 0.9188(2) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.2560(3) 0.28891(9) 0.9313(2) 0.0342(8) Uani 1 1 d . . . . .
H3 H 0.193129 0.292594 0.901211 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2925(3) 0.26245(9) 0.9891(3) 0.0446(10) Uani 1 1 d . . . . .
H4 H 0.254309 0.247652 0.997411 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3833(4) 0.25799(11) 1.0335(3) 0.0524(12) Uani 1 1 d . . . . .
H5 H 0.407863 0.239805 1.071895 0.063 Uiso 1 1 calc R . . . .
C6 C 0.4392(3) 0.27936(13) 1.0234(3) 0.0564(13) Uani 1 1 d . . . . .
H6 H 0.502218 0.276455 1.056437 0.068 Uiso 1 1 calc R . . . .
C7 C 0.4041(3) 0.30531(11) 0.9651(3) 0.0449(10) Uani 1 1 d . . . . .
H7 H 0.442685 0.320021 0.957205 0.054 Uiso 1 1 calc R . . . .
C8 C 0.2174(3) 0.28605(8) 0.6833(2) 0.0321(8) Uani 1 1 d . . . . .
H8 H 0.198583 0.280742 0.620450 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3160(3) 0.27695(11) 0.7367(3) 0.0446(10) Uani 1 1 d . . . . .
H9A H 0.351119 0.290263 0.717423 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.323728 0.253785 0.727740 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.336749 0.280948 0.799319 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.1584(3) 0.26609(9) 0.7082(3) 0.0434(10) Uani 1 1 d . . . . .
H10A H 0.178919 0.268661 0.771300 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.161655 0.243010 0.695084 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.096299 0.273681 0.674435 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.1558(2) 0.33812(9) 0.5990(2) 0.0298(7) Uani 1 1 d . . . . .
H11 H 0.148498 0.361637 0.609771 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2112(3) 0.33716(11) 0.5513(3) 0.0447(10) Uani 1 1 d . . . . .
H12A H 0.270453 0.346629 0.589160 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.180713 0.349775 0.496570 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.218011 0.314467 0.537503 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.0626(3) 0.32425(11) 0.5432(3) 0.0459(10) Uani 1 1 d . . . . .
H13A H 0.066999 0.301451 0.528517 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.030981 0.337010 0.488842 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.029435 0.325337 0.576132 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.3076(3) 0.41295(10) 0.7616(2) 0.0404(9) Uani 1 1 d . . . . .
C15 C 0.3884(3) 0.39060(12) 0.7858(3) 0.0532(12) Uani 1 1 d . . . . .
H15A H 0.414582 0.384128 0.847700 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.433364 0.402319 0.776598 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.368969 0.371081 0.748415 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.3366(3) 0.44277(11) 0.8223(3) 0.0530(12) Uani 1 1 d . . . . .
H16A H 0.285370 0.457440 0.804834 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.384536 0.454315 0.817731 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.358517 0.435649 0.883254 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.2669(4) 0.42379(13) 0.6647(3) 0.0673(16) Uani 1 1 d . . . . .
H17A H 0.244964 0.404593 0.626291 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.312785 0.434845 0.655699 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.217018 0.438818 0.650539 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.1209(3) 0.40557(10) 0.7631(2) 0.0392(9) Uani 1 1 d . . . . .
C19 C 0.1407(4) 0.43315(11) 0.8297(3) 0.0571(13) Uani 1 1 d . . . . .
H19A H 0.181728 0.425207 0.889101 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.084669 0.440381 0.827054 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.168319 0.451512 0.815468 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.0741(3) 0.37793(12) 0.7827(4) 0.0562(12) Uani 1 1 d . . . . .
H20A H 0.063269 0.359902 0.741547 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.016801 0.385730 0.775985 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.111913 0.370274 0.843155 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.0650(4) 0.41817(15) 0.6690(3) 0.0733(18) Uani 1 1 d . . . . .
H21A H 0.099951 0.434162 0.656302 0.110 Uiso 1 1 calc GR . . . .
H21B H 0.010461 0.428563 0.662788 0.110 Uiso 1 1 calc GR . . . .
H21C H 0.048726 0.399867 0.627692 0.110 Uiso 1 1 calc GR . . . .
B1 B 0.2308(2) 0.34057(9) 0.7613(2) 0.0235(7) Uani 1 1 d . . . . .
P2 P 0.23252(6) 0.36729(2) 0.19543(5) 0.02563(18) Uani 1 1 d . . . . .
O6 O 0.1427(2) 0.37984(7) 0.01128(16) 0.0455(7) Uani 1 1 d . . . . .
N3 N 0.19164(19) 0.41979(7) 0.12161(17) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.26570(18) 0.43242(7) 0.29325(17) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.1770(3) 0.38829(9) 0.0861(2) 0.0325(8) Uani 1 1 d . . . . .
C23 C 0.1672(3) 0.44743(8) 0.0631(2) 0.0293(7) Uani 1 1 d . . . . .
C24 C 0.2319(4) 0.46479(11) 0.0551(3) 0.0510(12) Uani 1 1 d . . . . .
H24 H 0.293559 0.459164 0.087688 0.061 Uiso 1 1 calc R . . . .
C25 C 0.2014(5) 0.49200(13) -0.0055(4) 0.077(2) Uani 1 1 d . . . . .
H25 H 0.243499 0.505252 -0.012159 0.093 Uiso 1 1 calc R . . . .
C26 C 0.1113(6) 0.49865(13) -0.0535(4) 0.077(2) Uani 1 1 d . . . . .
H26 H 0.091887 0.516737 -0.092699 0.092 Uiso 1 1 calc R . . . .
C27 C 0.0511(5) 0.48048(13) -0.0463(3) 0.0682(17) Uani 1 1 d . . . . .
H27 H -0.010793 0.485215 -0.081655 0.082 Uiso 1 1 calc R . . . .
C28 C 0.0775(3) 0.45483(11) 0.0117(2) 0.0434(10) Uani 1 1 d . . . . .
H28 H 0.033625 0.442055 0.016703 0.052 Uiso 1 1 calc R . . . .
C29 C 0.2546(2) 0.46834(8) 0.2993(2) 0.0288(7) Uani 1 1 d . . . . .
H29 H 0.273336 0.473115 0.362382 0.035 Uiso 1 1 calc R . . . .
C30 C 0.1567(3) 0.47811(9) 0.2465(2) 0.0363(8) Uani 1 1 d . . . . .
H30A H 0.135623 0.474304 0.183767 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.150287 0.501319 0.256212 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.121043 0.465022 0.265557 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.3153(3) 0.48831(10) 0.2763(3) 0.0406(9) Uani 1 1 d . . . . .
H31A H 0.376379 0.479634 0.308005 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.315123 0.511129 0.293297 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.293543 0.487067 0.212745 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.3154(2) 0.41559(9) 0.3806(2) 0.0306(8) Uani 1 1 d . . . . .
H32 H 0.321286 0.392122 0.368163 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2635(3) 0.41637(10) 0.4309(3) 0.0409(9) Uani 1 1 d . . . . .
H33A H 0.259468 0.438932 0.447615 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.294320 0.402940 0.484117 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.203040 0.407740 0.393677 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.4094(3) 0.42882(11) 0.4347(3) 0.0446(10) Uani 1 1 d . . . . .
H34A H 0.441679 0.426909 0.401000 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.440929 0.416273 0.489405 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.406613 0.451833 0.448665 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.3374(2) 0.34914(9) 0.2093(2) 0.0310(8) Uani 1 1 d . . . . .
C36 C 0.3901(3) 0.37732(11) 0.1989(3) 0.0463(10) Uani 1 1 d . . . . .
H36A H 0.354747 0.387327 0.140790 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.446565 0.369047 0.204623 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.402818 0.393697 0.244720 0.069 Uiso 1 1 calc GR . . . .
C37 C 0.3901(3) 0.33336(10) 0.3008(2) 0.0406(9) Uani 1 1 d . . . . .
H37A H 0.402479 0.349809 0.346300 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.446729 0.324616 0.307967 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.354666 0.315586 0.306373 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.3166(3) 0.32387(10) 0.1362(3) 0.0484(11) Uani 1 1 d . . . . .
H38A H 0.283538 0.305512 0.142850 0.073 Uiso 1 1 calc GR . . . .
H38B H 0.372835 0.315910 0.140559 0.073 Uiso 1 1 calc GR . . . .
H38C H 0.280323 0.334125 0.078529 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.1499(3) 0.34228(9) 0.2092(3) 0.0392(9) Uani 1 1 d . . . . .
C40 C 0.0683(3) 0.36452(13) 0.1809(5) 0.081(2) Uani 1 1 d . . . . .
H40A H 0.086479 0.384625 0.215874 0.122 Uiso 1 1 calc GR . . . .
H40B H 0.022913 0.353204 0.190212 0.122 Uiso 1 1 calc GR . . . .
H40C H 0.043140 0.369955 0.118321 0.122 Uiso 1 1 calc GR . . . .
C41 C 0.1248(4) 0.31189(12) 0.1511(4) 0.0641(14) Uani 1 1 d . . . . .
H41A H 0.109756 0.318210 0.090983 0.096 Uiso 1 1 calc GR . . . .
H41B H 0.072998 0.301244 0.150353 0.096 Uiso 1 1 calc GR . . . .
H41C H 0.175562 0.296706 0.174510 0.096 Uiso 1 1 calc GR . . . .
C42 C 0.1866(4) 0.33229(13) 0.3054(3) 0.0586(13) Uani 1 1 d . . . . .
H42A H 0.236418 0.316999 0.322125 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.139044 0.321742 0.312747 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.207757 0.351730 0.342916 0.088 Uiso 1 1 calc GR . . . .
B2 B 0.2358(2) 0.41445(9) 0.2175(2) 0.0235(7) Uani 1 1 d . . . . .
Al1 Al 0.74271(6) 0.42169(2) 0.31213(6) 0.02048(19) Uani 1 1 d . . . . .
F1 F 1.0765(3) 0.44686(14) 0.4006(4) 0.0502(12) Uani 0.849(5) 1 d D . P A 1
F2 F 1.0141(2) 0.43658(16) 0.4778(2) 0.0821(18) Uani 0.849(5) 1 d D . P A 1
F3 F 1.0153(3) 0.39807(10) 0.3928(4) 0.097(2) Uani 0.849(5) 1 d D . P A 1
F4 F 0.9746(5) 0.4264(2) 0.2309(5) 0.070(2) Uani 0.849(5) 1 d D . P A 1
F5 F 0.8703(5) 0.39607(14) 0.2302(5) 0.082(2) Uani 0.849(5) 1 d D . P A 1
F6 F 0.8353(2) 0.44353(11) 0.16859(18) 0.0677(13) Uani 0.849(5) 1 d D . P A 1
F7 F 0.9576(2) 0.49384(9) 0.3964(2) 0.0674(12) Uani 0.849(5) 1 d . . P A 1
F8 F 0.8363(3) 0.49201(9) 0.2723(4) 0.0576(11) Uani 0.849(5) 1 d . . P A 1
F9 F 0.9630(5) 0.48891(15) 0.2739(5) 0.0470(12) Uani 0.849(5) 1 d . . P A 1
F1A F 1.072(2) 0.4371(6) 0.390(2) 0.035(7) Uiso 0.151(5) 1 d D . P A 2
F2A F 0.9984(13) 0.4708(5) 0.4522(13) 0.059(5) Uiso 0.151(5) 1 d D . P A 2
F3A F 1.0138(18) 0.4187(5) 0.4636(17) 0.058(7) Uiso 0.151(5) 1 d D . P A 2
F4A F 0.964(2) 0.4271(6) 0.2186(18) 0.013(4) Uiso 0.151(5) 1 d D . P A 2
F5A F 0.9703(13) 0.3893(4) 0.3117(13) 0.058(5) Uiso 0.151(5) 1 d D . P A 2
F6A F 0.854(2) 0.4037(8) 0.2139(19) 0.037(6) Uiso 0.151(5) 1 d D . P A 2
F7A F 0.860(2) 0.4927(9) 0.3112(18) 0.076(11) Uiso 0.151(5) 1 d . . P A 2
F8A F 0.8306(11) 0.4700(4) 0.1932(12) 0.049(5) Uiso 0.151(5) 1 d . . P A 2
F9A F 0.973(3) 0.4896(11) 0.297(2) 0.047(10) Uiso 0.151(5) 1 d . . P A 2
F10 F 0.87890(17) 0.33782(7) 0.34453(17) 0.0573(7) Uani 1 1 d . . . . .
F11 F 0.7956(2) 0.29726(6) 0.3390(2) 0.0774(10) Uani 1 1 d . . . . .
F12 F 0.7533(2) 0.32927(7) 0.22845(16) 0.0673(8) Uani 1 1 d . . . . .
F13 F 0.84829(16) 0.32772(6) 0.49233(15) 0.0475(6) Uani 1 1 d . . . . .
F14 F 0.87299(16) 0.37691(6) 0.46814(14) 0.0460(6) Uani 1 1 d . . . . .
F15 F 0.7636(2) 0.36683(7) 0.49067(17) 0.0633(8) Uani 1 1 d . . . . .
F16 F 0.6710(2) 0.31130(9) 0.3918(2) 0.0944(13) Uani 1 1 d . . . . .
F17 F 0.60686(19) 0.35808(9) 0.3455(2) 0.0820(11) Uani 1 1 d . . . . .
F18 F 0.6123(2) 0.32382(7) 0.2546(2) 0.0813(11) Uani 1 1 d . . . . .
F19 F 0.64217(16) 0.48662(5) 0.10039(14) 0.0437(6) Uani 1 1 d . . . . .
F20 F 0.66198(16) 0.44585(6) 0.03457(14) 0.0459(6) Uani 1 1 d . . . . .
F21 F 0.52883(16) 0.46383(6) -0.00775(14) 0.0481(6) Uani 1 1 d . . . . .
F22 F 0.66495(17) 0.38687(6) 0.10564(15) 0.0450(6) Uani 1 1 d . . . . .
F23 F 0.53045(17) 0.39774(6) 0.00626(14) 0.0477(6) Uani 1 1 d . . . . .
F24 F 0.55596(16) 0.37953(5) 0.13258(15) 0.0453(6) Uani 1 1 d . . . . .
F25 F 0.51424(16) 0.47665(6) 0.14625(16) 0.0505(6) Uani 1 1 d . . . . .
F26 F 0.52441(16) 0.43120(7) 0.21192(15) 0.0483(6) Uani 1 1 d . . . . .
F27 F 0.44104(15) 0.43460(7) 0.07157(16) 0.0542(7) Uani 1 1 d . . . . .
F28 F 0.82031(18) 0.49710(7) 0.44708(18) 0.0570(7) Uani 1 1 d . . . . .
F29 F 0.87069(17) 0.45381(8) 0.52575(16) 0.0623(8) Uani 1 1 d . . . . .
F30 F 0.81314(19) 0.49177(8) 0.56787(17) 0.0646(8) Uani 1 1 d . . . . .
F31 F 0.6530(2) 0.51291(6) 0.43693(18) 0.0626(8) Uani 1 1 d . . . . .
F32 F 0.65150(19) 0.49466(6) 0.32068(16) 0.0549(7) Uani 1 1 d . . . . .
F33 F 0.55993(17) 0.47437(7) 0.36043(19) 0.0631(8) Uani 1 1 d . . . . .
F34 F 0.7564(3) 0.42697(8) 0.57147(18) 0.0817(10) Uani 1 1 d . . . . .
F35 F 0.6570(2) 0.46503(8) 0.5455(2) 0.0759(9) Uani 1 1 d . . . . .
F36 F 0.6216(2) 0.42157(7) 0.4666(2) 0.0690(8) Uani 1 1 d . . . . .
O2 O 0.85152(16) 0.43388(6) 0.34599(15) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.72982(17) 0.37994(6) 0.30763(15) 0.0305(5) Uani 1 1 d . . . . .
O4 O 0.67704(15) 0.43720(6) 0.20769(14) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.71456(16) 0.43594(6) 0.38889(15) 0.0285(5) Uani 1 1 d . . . . .
C43 C 0.9153(2) 0.44207(9) 0.3251(2) 0.0271(7) Uani 1 1 d . . . . .
C44 C 1.0069(4) 0.4308(2) 0.4009(4) 0.0567(18) Uani 0.849(5) 1 d D . P A 1
C44A C 0.998(4) 0.4438(6) 0.402(4) 0.079(19) Uiso 0.151(5) 1 d D . P A 2
C45 C 0.8978(4) 0.42652(14) 0.2363(4) 0.0488(14) Uani 0.849(5) 1 d D . P A 1
C45A C 0.9319(15) 0.4157(6) 0.2683(14) 0.029(6) Uiso 0.151(5) 1 d D . P A 2
C46 C 0.9186(3) 0.47946(12) 0.3161(4) 0.0392(11) Uani 0.849(5) 1 d . . P A 1
C46A C 0.881(2) 0.4738(8) 0.265(2) 0.043(7) Uiso 0.151(5) 1 d . . P A 2
C47 C 0.7477(2) 0.35121(9) 0.3512(2) 0.0321(8) Uani 1 1 d . . . . .
C48 C 0.7945(3) 0.32841(10) 0.3153(3) 0.0472(11) Uani 1 1 d . . . . .
C49 C 0.8089(3) 0.35576(10) 0.4519(3) 0.0385(9) Uani 1 1 d . . . . .
C50 C 0.6580(3) 0.33566(13) 0.3356(4) 0.0628(14) Uani 1 1 d . . . . .
C51 C 0.6012(2) 0.43437(8) 0.1296(2) 0.0258(7) Uani 1 1 d . . . . .
C52 C 0.6084(3) 0.45807(9) 0.0628(2) 0.0337(8) Uani 1 1 d . . . . .
C53 C 0.5879(3) 0.39899(9) 0.0927(2) 0.0356(8) Uani 1 1 d . . . . .
C54 C 0.5187(3) 0.44440(10) 0.1393(2) 0.0376(9) Uani 1 1 d . . . . .
C55 C 0.7130(2) 0.45918(9) 0.4431(2) 0.0288(7) Uani 1 1 d . . . . .
C56 C 0.8057(3) 0.47579(12) 0.4970(3) 0.0453(10) Uani 1 1 d . . . . .
C57 C 0.6430(3) 0.48576(10) 0.3894(3) 0.0436(10) Uani 1 1 d . . . . .
C58 C 0.6858(4) 0.44301(12) 0.5075(3) 0.0554(12) Uani 1 1 d . . . . .
Al2 Al 0.72253(7) 0.32783(2) 0.80043(6) 0.0221(2) Uani 1 1 d . . . . .
F37 F 0.9735(5) 0.34079(13) 0.8761(3) 0.0860(17) Uani 0.781(8) 1 d . . P B 1
F38 F 1.0289(3) 0.29173(19) 0.8974(4) 0.111(2) Uani 0.781(8) 1 d . . P B 1
F39 F 0.9380(4) 0.30569(14) 0.9421(2) 0.0829(17) Uani 0.781(8) 1 d . . P B 1
F40 F 0.9375(6) 0.24944(12) 0.7629(5) 0.098(2) Uani 0.781(8) 1 d . . P B 1
F41 F 0.8774(5) 0.24695(17) 0.8532(5) 0.098(2) Uani 0.781(8) 1 d . . P B 1
F42 F 0.7977(4) 0.24940(12) 0.7213(3) 0.0932(19) Uani 0.781(8) 1 d . . P B 1
F43 F 0.9699(4) 0.30670(15) 0.7229(4) 0.0701(15) Uani 0.781(8) 1 d . . P B 1
F44 F 0.8717(4) 0.34448(11) 0.7013(4) 0.0739(16) Uani 0.781(8) 1 d . . P B 1
F45 F 0.8290(4) 0.29904(11) 0.6355(2) 0.0620(12) Uani 0.781(8) 1 d . . P B 1
F37A F 1.0090(9) 0.3309(3) 0.8786(9) 0.042(3) Uiso 0.219(8) 1 d D . P B 2
F38A F 1.0336(15) 0.2807(6) 0.8654(15) 0.091(7) Uiso 0.219(8) 1 d D . P B 2
F39A F 0.9810(11) 0.2905(4) 0.9492(9) 0.061(4) Uiso 0.219(8) 1 d D . P B 2
F40A F 0.8914(10) 0.2489(4) 0.7352(11) 0.048(4) Uiso 0.219(8) 1 d D . P B 2
F41A F 0.9092(11) 0.2469(5) 0.8566(12) 0.046(4) Uiso 0.219(8) 1 d D . P B 2
F42A F 0.7616(7) 0.2629(3) 0.7176(7) 0.034(3) Uiso 0.219(8) 1 d D . P B 2
F43A F 0.9396(13) 0.3125(4) 0.7009(11) 0.042(4) Uiso 0.219(8) 1 d D . P B 2
F44A F 0.8697(13) 0.3466(5) 0.7298(12) 0.053(5) Uiso 0.219(8) 1 d D . P B 2
F45A F 0.7971(10) 0.3029(4) 0.6423(10) 0.048(4) Uiso 0.219(8) 1 d D . P B 2
F46 F 0.6102(7) 0.3318(2) 0.9425(9) 0.192(5) Uani 0.656(4) 1 d . . P C 1
F47 F 0.6329(7) 0.2879(3) 1.0263(6) 0.159(4) Uani 0.656(4) 1 d . . P C 1
F48 F 0.7437(7) 0.32269(17) 1.0568(4) 0.119(3) Uani 0.656(4) 1 d . . P C 1
F49 F 0.7928(6) 0.2466(2) 0.9462(8) 0.148(4) Uani 0.656(4) 1 d . . P C 1
F50 F 0.7742(5) 0.2561(2) 1.0583(4) 0.144(4) Uani 0.656(4) 1 d . . P C 1
F51 F 0.8530(4) 0.2889(2) 1.0318(5) 0.152(4) Uani 0.656(4) 1 d . . P C 1
F52 F 0.6178(5) 0.23948(16) 0.9151(4) 0.113(3) Uani 0.656(4) 1 d . . P C 1
F53 F 0.5447(4) 0.2820(2) 0.8347(6) 0.109(3) Uani 0.656(4) 1 d . . P C 1
F54 F 0.6368(7) 0.25455(15) 0.8094(4) 0.122(3) Uani 0.656(4) 1 d . . P C 1
F46A F 0.5373(6) 0.2762(2) 0.9078(6) 0.063(2) Uiso 0.344(4) 1 d . . P C 2
F47A F 0.5462(6) 0.2740(2) 0.7875(6) 0.053(2) Uiso 0.344(4) 1 d . . P C 2
F48A F 0.5402(6) 0.3207(2) 0.8448(6) 0.062(2) Uiso 0.344(4) 1 d . . P C 2
F49A F 0.6965(7) 0.2764(2) 1.0598(6) 0.057(2) Uiso 0.344(4) 1 d . . P C 2
F50A F 0.6524(7) 0.3255(3) 1.0141(7) 0.057(2) Uiso 0.344(4) 1 d . . P C 2
F51A F 0.7896(7) 0.3074(3) 1.0561(7) 0.066(3) Uiso 0.344(4) 1 d . . P C 2
F52A F 0.6695(6) 0.2344(2) 0.9319(6) 0.056(2) Uiso 0.344(4) 1 d D . P C 2
F53A F 0.7985(9) 0.2561(4) 0.9800(9) 0.079(5) Uiso 0.344(4) 1 d D . P C 2
F54A F 0.7109(6) 0.25216(19) 0.8409(5) 0.049(2) Uiso 0.344(4) 1 d D . P C 2
F55 F 0.7667(5) 0.38476(16) 0.9941(3) 0.0887(19) Uani 0.778(9) 1 d . . P B 1
F56 F 0.8725(7) 0.3677(3) 0.9848(6) 0.122(4) Uani 0.778(9) 1 d . . P B 1
F57 F 0.8545(6) 0.41909(16) 1.0019(4) 0.096(3) Uani 0.778(9) 1 d . . P B 1
F58 F 0.9112(5) 0.40573(18) 0.8738(6) 0.117(2) Uani 0.778(9) 1 d . . P B 1
F59 F 0.8009(5) 0.41684(14) 0.7508(4) 0.108(2) Uani 0.778(9) 1 d . . P B 1
F60 F 0.8341(3) 0.44820(10) 0.8599(4) 0.0699(14) Uani 0.778(9) 1 d . . P B 1
F61 F 0.6199(4) 0.39469(17) 0.8280(6) 0.144(3) Uani 0.778(9) 1 d . . P B 1
F62 F 0.6511(7) 0.4281(3) 0.7514(7) 0.134(4) Uani 0.778(9) 1 d . . P B 1
F63 F 0.6904(6) 0.44012(17) 0.8853(5) 0.111(3) Uani 0.778(9) 1 d . . P B 1
F64 F 0.4147(3) 0.34263(15) 0.5208(4) 0.0878(18) Uani 0.716(5) 1 d . . P B 1
F65 F 0.4650(4) 0.35367(19) 0.6560(6) 0.131(3) Uani 0.716(5) 1 d . . P B 1
F66 F 0.4350(3) 0.30519(18) 0.6186(4) 0.100(2) Uani 0.716(5) 1 d . . P B 1
F67 F 0.5776(3) 0.38281(9) 0.6062(3) 0.0705(14) Uani 0.716(5) 1 d D . P B 1
F68 F 0.5559(4) 0.35268(14) 0.4944(2) 0.0636(13) Uani 0.716(5) 1 d D . P B 1
F69 F 0.6813(3) 0.35300(13) 0.6103(3) 0.0551(11) Uani 0.716(5) 1 d D . P B 1
F70 F 0.5608(7) 0.2685(2) 0.6182(6) 0.115(4) Uani 0.716(5) 1 d . . P B 1
F71 F 0.4959(4) 0.29163(12) 0.4933(3) 0.0902(19) Uani 0.716(5) 1 d . . P B 1
F72 F 0.6380(4) 0.29240(16) 0.5631(4) 0.107(2) Uani 0.716(5) 1 d . . P B 1
F64A F 0.6258(11) 0.3187(4) 0.5411(11) 0.127(6) Uiso 0.284(5) 1 d D . P B 2
F65A F 0.6575(11) 0.3638(4) 0.6153(11) 0.094(6) Uiso 0.284(5) 1 d D . P B 2
F66A F 0.5260(8) 0.3587(3) 0.5011(9) 0.059(4) Uiso 0.284(5) 1 d D . P B 2
F67A F 0.5555(11) 0.2672(5) 0.5963(12) 0.060(4) Uiso 0.284(5) 1 d D . P B 2
F68A F 0.4464(7) 0.2991(3) 0.5024(7) 0.058(3) Uiso 0.284(5) 1 d D . P B 2
F69A F 0.4585(10) 0.2851(4) 0.6288(9) 0.091(5) Uiso 0.284(5) 1 d D . P B 2
F70A F 0.5335(9) 0.3800(3) 0.6456(8) 0.084(4) Uiso 0.284(5) 1 d . . P B 2
F71A F 0.5123(11) 0.3477(4) 0.7156(10) 0.090(4) Uiso 0.284(5) 1 d . . P B 2
F72A F 0.4254(9) 0.3522(3) 0.5747(10) 0.067(3) Uiso 0.284(5) 1 d . . P B 2
O7 O 0.7985(3) 0.30958(15) 0.7802(3) 0.0773(18) Uani 0.781(8) 1 d . . P B 1
O7A O 0.8217(8) 0.3054(3) 0.8238(9) 0.023(3) Uiso 0.219(8) 1 d . . P B 2
O8 O 0.7143(2) 0.31226(9) 0.88640(18) 0.0639(10) Uani 1 1 d . . . . .
O9 O 0.7540(4) 0.36790(8) 0.8172(2) 0.0496(14) Uani 0.778(9) 1 d . . P B 1
O10 O 0.6171(3) 0.32273(12) 0.7092(2) 0.0377(11) Uani 0.716(5) 1 d D . P B 1
O10A O 0.6423(8) 0.3172(3) 0.6995(8) 0.034(3) Uiso 0.284(5) 1 d D . P B 2
C59 C 0.8739(7) 0.2983(3) 0.7876(7) 0.034(2) Uani 0.781(8) 1 d . . P B 1
C60 C 0.9560(5) 0.3094(2) 0.8760(5) 0.0568(19) Uani 0.781(8) 1 d . . P B 1
C61 C 0.8751(8) 0.2599(3) 0.7802(5) 0.060(2) Uani 0.781(8) 1 d . . P B 1
C62 C 0.8881(6) 0.3125(2) 0.7108(6) 0.049(2) Uani 0.781(8) 1 d . . P B 1
C59A C 0.890(3) 0.3000(10) 0.803(2) 0.030(9) Uiso 0.219(8) 1 d . . P B 2
C60A C 0.980(3) 0.3007(4) 0.877(2) 0.050(9) Uiso 0.219(8) 1 d D . P B 2
C61A C 0.8531(15) 0.2648(14) 0.7801(14) 0.059(13) Uiso 0.219(8) 1 d D . P B 2
C62A C 0.8682(13) 0.3148(5) 0.7126(16) 0.024(6) Uiso 0.219(8) 1 d D . P B 2
C63 C 0.6992(6) 0.2899(2) 0.9337(5) 0.041(2) Uani 0.656(4) 1 d D . P C 1
C64 C 0.6671(11) 0.3085(3) 0.9899(10) 0.106(5) Uani 0.656(4) 1 d D . P C 1
C65 C 0.7824(9) 0.2694(4) 0.9962(9) 0.109(5) Uani 0.656(4) 1 d D . P C 1
C66 C 0.6227(7) 0.2657(2) 0.8737(6) 0.084(3) Uani 0.656(4) 1 d D . P C 1
C63A C 0.6739(9) 0.2915(4) 0.9179(9) 0.025(4) Uiso 0.344(4) 1 d D . P C 2
C64A C 0.5713(9) 0.2916(4) 0.8649(10) 0.041(3) Uiso 0.344(4) 1 d D . P C 2
C65A C 0.7050(9) 0.3015(4) 1.0134(8) 0.035(3) Uiso 0.344(4) 1 d D . P C 2
C66A C 0.7120(7) 0.2574(2) 0.9161(6) 0.035(3) Uiso 0.344(4) 1 d D . P C 2
C67 C 0.7669(7) 0.3971(2) 0.8618(6) 0.043(3) Uani 0.778(9) 1 d . . P B 1
C68 C 0.8229(10) 0.3918(3) 0.9586(8) 0.077(4) Uani 0.778(9) 1 d . . P B 1
C69 C 0.8253(6) 0.4163(2) 0.8342(6) 0.061(2) Uani 0.778(9) 1 d . . P B 1
C70 C 0.6816(8) 0.4145(3) 0.8338(8) 0.085(4) Uani 0.778(9) 1 d . . P B 1
C71 C 0.5674(5) 0.32569(18) 0.6205(5) 0.032(2) Uani 0.716(5) 1 d D . P B 1
C72 C 0.4708(6) 0.3328(2) 0.6041(6) 0.070(2) Uani 0.716(5) 1 d D . P B 1
C73 C 0.5945(4) 0.35433(17) 0.5801(3) 0.0404(14) Uani 0.716(5) 1 d D . P B 1
C74 C 0.5640(6) 0.29364(18) 0.5726(5) 0.064(2) Uani 0.716(5) 1 d D . P B 1
C71A C 0.5592(11) 0.3244(5) 0.6312(12) 0.033(7) Uiso 0.284(5) 1 d D . P B 2
C72A C 0.5981(14) 0.3365(6) 0.5716(13) 0.057(5) Uiso 0.284(5) 1 d D . P B 2
C73A C 0.5047(12) 0.2926(4) 0.5891(12) 0.057(4) Uiso 0.284(5) 1 d D . P B 2
C74A C 0.4949(15) 0.3505(6) 0.6362(15) 0.060(5) Uiso 0.284(5) 1 d D . P B 2
O9A O 0.7104(8) 0.3682(3) 0.8216(7) 0.022(3) Uiso 0.222(9) 1 d . . P B 2
C67A C 0.7573(18) 0.3943(9) 0.8485(17) 0.025(8) Uiso 0.222(9) 1 d D . P B 2
C68A C 0.8067(11) 0.3917(5) 0.9627(16) 0.011(4) Uiso 0.222(9) 1 d D . P B 2
C70A C 0.6731(16) 0.4223(5) 0.8315(12) 0.032(6) Uiso 0.222(9) 1 d D . P B 2
C69A C 0.8257(16) 0.4104(5) 0.8080(15) 0.072(12) Uiso 0.222(9) 1 d D . P B 2
F55A F 0.7291(12) 0.3827(5) 0.9673(13) 0.062(5) Uiso 0.222(9) 1 d D . P B 2
F56A F 0.8633(13) 0.3652(5) 0.9757(15) 0.035(4) Uiso 0.222(9) 1 d D . P B 2
F57A F 0.8810(16) 0.4123(6) 1.0057(19) 0.064(6) Uiso 0.222(9) 1 d D . P B 2
F58A F 0.8915(11) 0.3924(4) 0.8536(10) 0.051(4) Uiso 0.222(9) 1 d D . P B 2
F59A F 0.7703(10) 0.4017(4) 0.7302(10) 0.061(4) Uiso 0.222(9) 1 d D . P B 2
F60A F 0.8268(12) 0.4404(5) 0.8249(13) 0.065(5) Uiso 0.222(9) 1 d D . P B 2
F63A F 0.7059(15) 0.4489(5) 0.8774(14) 0.064(6) Uiso 0.222(9) 1 d D . P B 2
F61A F 0.6127(8) 0.4099(3) 0.8498(7) 0.039(3) Uiso 0.222(9) 1 d D . P B 2
F62A F 0.6394(14) 0.4302(6) 0.7483(13) 0.039(4) Uiso 0.222(9) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.872(3) . ?
P1 C14 1.848(4) . ?
P1 C18 1.849(4) . ?
P1 B1 1.964(4) . ?
O1 C1 1.194(4) . ?
N1 C1 1.398(4) . ?
N1 C2 1.449(4) . ?
N1 B1 1.472(4) . ?
N2 C8 1.493(4) . ?
N2 C11 1.494(4) . ?
N2 B1 1.371(4) . ?
C2 C3 1.376(5) . ?
C2 C7 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.523(5) . ?
C8 C10 1.513(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.528(5) . ?
C11 C13 1.517(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.534(7) . ?
C14 C16 1.530(5) . ?
C14 C17 1.541(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.531(5) . ?
C18 C20 1.515(6) . ?
C18 C21 1.528(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
P2 C22 1.870(4) . ?
P2 C35 1.841(4) . ?
P2 C39 1.849(4) . ?
P2 B2 1.964(4) . ?
O6 C22 1.188(4) . ?
N3 C22 1.399(4) . ?
N3 C23 1.441(4) . ?
N3 B2 1.474(4) . ?
N4 C29 1.493(4) . ?
N4 C32 1.498(4) . ?
N4 B2 1.370(5) . ?
C23 C24 1.376(5) . ?
C23 C28 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.444(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.321(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.518(5) . ?
C29 C31 1.516(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.517(5) . ?
C32 C34 1.513(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.526(6) . ?
C35 C37 1.537(5) . ?
C35 C38 1.540(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.532(6) . ?
C39 C41 1.527(6) . ?
C39 C42 1.526(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Al1 O2 1.727(2) . ?
Al1 O3 1.720(2) . ?
Al1 O4 1.726(2) . ?
Al1 O5 1.721(2) . ?
F1 C44 1.359(6) . ?
F2 C44 1.301(7) . ?
F3 C44 1.362(9) . ?
F4 C45 1.357(8) . ?
F5 C45 1.318(7) . ?
F6 C45 1.338(7) . ?
F7 C46 1.354(7) . ?
F8 C46 1.334(6) . ?
F9 C46 1.339(7) . ?
F1A C44A 1.41(3) . ?
F2A C44A 1.41(3) . ?
F3A C44A 1.41(3) . ?
F4A C45A 1.32(2) . ?
F5A C45A 1.30(2) . ?
F6A C45A 1.30(2) . ?
F7A C46A 1.28(5) . ?
F8A C46A 1.13(4) . ?
F9A C46A 1.53(6) . ?
F10 C48 1.331(5) . ?
F11 C48 1.337(5) . ?
F12 C48 1.320(5) . ?
F13 C49 1.343(4) . ?
F14 C49 1.313(5) . ?
F15 C49 1.325(4) . ?
F16 C50 1.335(5) . ?
F17 C50 1.333(7) . ?
F18 C50 1.326(7) . ?
F19 C52 1.326(4) . ?
F20 C52 1.326(4) . ?
F21 C52 1.337(4) . ?
F22 C53 1.318(5) . ?
F23 C53 1.339(4) . ?
F24 C53 1.332(4) . ?
F25 C54 1.331(5) . ?
F26 C54 1.331(4) . ?
F27 C54 1.338(4) . ?
F28 C56 1.335(5) . ?
F29 C56 1.323(5) . ?
F30 C56 1.343(4) . ?
F31 C57 1.345(4) . ?
F32 C57 1.320(5) . ?
F33 C57 1.337(5) . ?
F34 C58 1.349(6) . ?
F35 C58 1.342(5) . ?
F36 C58 1.312(6) . ?
O2 C43 1.344(4) . ?
O3 C47 1.351(4) . ?
O4 C51 1.352(4) . ?
O5 C55 1.348(4) . ?
C43 C44 1.548(7) . ?
C43 C44A 1.40(7) . ?
C43 C45 1.557(6) . ?
C43 C45A 1.58(3) . ?
C43 C46 1.542(6) . ?
C43 C46A 1.59(3) . ?
C47 C48 1.542(6) . ?
C47 C49 1.553(5) . ?
C47 C50 1.555(6) . ?
C51 C52 1.561(5) . ?
C51 C53 1.555(5) . ?
C51 C54 1.551(5) . ?
C55 C56 1.552(5) . ?
C55 C57 1.550(5) . ?
C55 C58 1.549(5) . ?
Al2 O7 1.673(4) . ?
Al2 O7A 1.791(12) . ?
Al2 O8 1.689(3) . ?
Al2 O9 1.707(4) . ?
Al2 O10 1.740(4) . ?
Al2 O10A 1.676(12) . ?
Al2 O9A 1.728(11) . ?
F37 C60 1.321(10) . ?
F38 C60 1.326(10) . ?
F39 C60 1.332(9) . ?
F40 C61 1.309(14) . ?
F41 C61 1.355(9) . ?
F42 C61 1.291(12) . ?
F43 C62 1.329(9) . ?
F44 C62 1.330(9) . ?
F45 C62 1.324(8) . ?
F37A C60A 1.33(2) . ?
F38A C60A 1.31(2) . ?
F39A C60A 1.32(2) . ?
F40A C61A 1.40(3) . ?
F41A C61A 1.41(2) . ?
F42A C61A 1.41(2) . ?
F43A C62A 1.330(17) . ?
F44A C62A 1.331(18) . ?
F45A C62A 1.328(17) . ?
F46 C64 1.327(17) . ?
F47 C64 1.344(15) . ?
F48 C64 1.387(17) . ?
F49 C65 1.34(2) . ?
F50 C65 1.273(14) . ?
F51 C65 1.324(16) . ?
F52 C66 1.318(10) . ?
F53 C66 1.342(13) . ?
F54 C66 1.330(12) . ?
F46A C64A 1.305(18) . ?
F47A C64A 1.395(17) . ?
F48A C64A 1.281(18) . ?
F49A C65A 1.356(16) . ?
F50A C65A 1.333(18) . ?
F51A C65A 1.286(17) . ?
F52A C66A 1.295(12) . ?
F53A C66A 1.351(15) . ?
F54A C66A 1.315(11) . ?
F55 C68 1.397(12) . ?
F56 C68 1.233(14) . ?
F57 C68 1.310(10) . ?
F58 C69 1.354(9) . ?
F59 C69 1.298(9) . ?
F60 C69 1.363(10) . ?
F61 C70 1.295(12) . ?
F62 C70 1.378(13) . ?
F63 C70 1.338(11) . ?
F64 C72 1.352(10) . ?
F65 C72 1.278(11) . ?
F66 C72 1.365(10) . ?
F67 C73 1.332(7) . ?
F68 C73 1.304(6) . ?
F69 C73 1.311(7) . ?
F70 C74 1.315(12) . ?
F71 C74 1.305(8) . ?
F72 C74 1.350(10) . ?
F64A C72A 1.13(2) . ?
F65A C72A 1.45(3) . ?
F66A C72A 1.54(2) . ?
F67A C73A 1.32(3) . ?
F68A C73A 1.37(2) . ?
F69A C73A 1.31(2) . ?
F70A C74A 1.35(3) . ?
F71A C74A 1.27(3) . ?
F72A C74A 1.15(3) . ?
O7 C59 1.312(11) . ?
O7A C59A 1.40(5) . ?
O8 C63 1.336(9) . ?
O8 C63A 1.364(19) . ?
O9 C67 1.383(10) . ?
O10 C71 1.356(7) . ?
O10A C71A 1.370(16) . ?
C59 C60 1.563(12) . ?
C59 C61 1.578(17) . ?
C59 C62 1.578(14) . ?
C59A C60A 1.45(5) . ?
C59A C61A 1.55(7) . ?
C59A C62A 1.55(5) . ?
C63 C64 1.532(11) . ?
C63 C65 1.551(12) . ?
C63 C66 1.564(10) . ?
C63A C64A 1.533(13) . ?
C63A C65A 1.532(13) . ?
C63A C66A 1.547(12) . ?
C67 C68 1.493(14) . ?
C67 C69 1.519(11) . ?
C67 C70 1.474(14) . ?
C71 C72 1.558(9) . ?
C71 C73 1.548(9) . ?
C71 C74 1.539(9) . ?
C71A C72A 1.555(14) . ?
C71A C73A 1.560(14) . ?
C71A C74A 1.564(15) . ?
O9A C67A 1.28(4) . ?
C67A C68A 1.74(3) . ?
C67A C70A 1.75(3) . ?
C67A C69A 1.75(3) . ?
C68A F55A 1.413(17) . ?
C68A F56A 1.396(19) . ?
C68A F57A 1.401(19) . ?
C70A F63A 1.306(19) . ?
C70A F61A 1.317(18) . ?
C70A F62A 1.310(19) . ?
C69A F58A 1.251(16) . ?
C69A F59A 1.269(16) . ?
C69A F60A 1.261(16) . ?

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 72.40(15) . . ?
C14 P1 C1 109.91(17) . . ?
C14 P1 C18 120.7(2) . . ?
C14 P1 B1 116.32(18) . . ?
C18 P1 C1 108.01(16) . . ?
C18 P1 B1 117.70(18) . . ?
C1 N1 C2 119.4(3) . . ?
C1 N1 B1 104.3(3) . . ?
C2 N1 B1 136.3(3) . . ?
C8 N2 C11 114.3(3) . . ?
B1 N2 C8 126.9(3) . . ?
B1 N2 C11 118.8(3) . . ?
O1 C1 P1 135.4(3) . . ?
O1 C1 N1 129.9(3) . . ?
N1 C1 P1 94.7(2) . . ?
C3 C2 N1 120.2(3) . . ?
C7 C2 N1 118.7(3) . . ?
C7 C2 C3 121.1(3) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.2(4) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N2 C8 H8 106.7 . . ?
N2 C8 C9 111.5(3) . . ?
N2 C8 C10 112.1(3) . . ?
C9 C8 H8 106.7 . . ?
C10 C8 H8 106.7 . . ?
C10 C8 C9 112.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 107.0 . . ?
N2 C11 C12 111.7(3) . . ?
N2 C11 C13 111.7(3) . . ?
C12 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
C13 C11 C12 112.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 105.2(3) . . ?
C15 C14 C17 110.0(4) . . ?
C16 C14 P1 110.5(3) . . ?
C16 C14 C15 109.8(4) . . ?
C16 C14 C17 110.3(4) . . ?
C17 C14 P1 110.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 109.7(3) . . ?
C20 C18 P1 105.1(3) . . ?
C20 C18 C19 109.2(4) . . ?
C20 C18 C21 111.6(4) . . ?
C21 C18 P1 110.5(3) . . ?
C21 C18 C19 110.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 B1 P1 88.6(2) . . ?
N2 B1 P1 132.2(3) . . ?
N2 B1 N1 139.1(3) . . ?
C22 P2 B2 72.47(15) . . ?
C35 P2 C22 107.54(16) . . ?
C35 P2 C39 120.81(17) . . ?
C35 P2 B2 115.90(17) . . ?
C39 P2 C22 110.03(18) . . ?
C39 P2 B2 118.08(17) . . ?
C22 N3 C23 119.0(3) . . ?
C22 N3 B2 104.2(3) . . ?
C23 N3 B2 136.7(3) . . ?
C29 N4 C32 114.3(3) . . ?
B2 N4 C29 126.5(3) . . ?
B2 N4 C32 119.2(3) . . ?
O6 C22 P2 135.6(3) . . ?
O6 C22 N3 129.6(3) . . ?
N3 C22 P2 94.7(2) . . ?
C24 C23 N3 120.3(4) . . ?
C24 C23 C28 121.0(4) . . ?
C28 C23 N3 118.7(3) . . ?
C23 C24 H24 121.7 . . ?
C23 C24 C25 116.6(5) . . ?
C25 C24 H24 121.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
N4 C29 H29 106.6 . . ?
N4 C29 C30 110.9(3) . . ?
N4 C29 C31 112.7(3) . . ?
C30 C29 H29 106.6 . . ?
C31 C29 H29 106.6 . . ?
C31 C29 C30 113.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32 106.9 . . ?
N4 C32 C33 111.7(3) . . ?
N4 C32 C34 112.0(3) . . ?
C33 C32 H32 106.9 . . ?
C34 C32 H32 106.9 . . ?
C34 C32 C33 112.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 105.7(2) . . ?
C36 C35 C37 110.8(3) . . ?
C36 C35 C38 108.9(3) . . ?
C37 C35 P2 110.6(2) . . ?
C37 C35 C38 110.8(3) . . ?
C38 C35 P2 110.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 105.1(3) . . ?
C41 C39 P2 110.7(3) . . ?
C41 C39 C40 110.5(4) . . ?
C42 C39 P2 110.8(3) . . ?
C42 C39 C40 109.8(4) . . ?
C42 C39 C41 109.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 B2 P2 88.5(2) . . ?
N4 B2 P2 132.6(3) . . ?
N4 B2 N3 138.8(3) . . ?
O3 Al1 O2 113.28(13) . . ?
O3 Al1 O4 108.32(12) . . ?
O3 Al1 O5 107.13(12) . . ?
O4 Al1 O2 107.19(12) . . ?
O5 Al1 O2 107.15(12) . . ?
O5 Al1 O4 113.91(12) . . ?
C43 O2 Al1 148.9(2) . . ?
C47 O3 Al1 148.2(2) . . ?
C51 O4 Al1 147.3(2) . . ?
C55 O5 Al1 152.5(2) . . ?
O2 C43 C44 108.2(3) . . ?
O2 C43 C44A 109.2(12) . . ?
O2 C43 C45 111.9(3) . . ?
O2 C43 C45A 114.3(8) . . ?
O2 C43 C46 110.4(3) . . ?
O2 C43 C46A 106.6(12) . . ?
C44 C43 C45 110.5(4) . . ?
C44A C43 C45A 103.1(13) . . ?
C44A C43 C46A 118.0(17) . . ?
C45A C43 C46A 105.8(14) . . ?
C46 C43 C44 108.1(4) . . ?
C46 C43 C45 107.7(4) . . ?
F1 C44 F3 109.9(6) . . ?
F1 C44 C43 112.2(5) . . ?
F2 C44 F1 105.4(6) . . ?
F2 C44 F3 108.8(6) . . ?
F2 C44 C43 111.9(5) . . ?
F3 C44 C43 108.6(5) . . ?
F2A C44A F1A 121(4) . . ?
F2A C44A F3A 99(3) . . ?
F3A C44A F1A 97(3) . . ?
C43 C44A F1A 114(3) . . ?
C43 C44A F2A 109(3) . . ?
C43 C44A F3A 115(3) . . ?
F4 C45 C43 109.9(5) . . ?
F5 C45 F4 108.0(6) . . ?
F5 C45 F6 108.7(6) . . ?
F5 C45 C43 110.8(5) . . ?
F6 C45 F4 109.1(5) . . ?
F6 C45 C43 110.2(4) . . ?
F4A C45A C43 115(2) . . ?
F5A C45A F4A 115(2) . . ?
F5A C45A F6A 99(2) . . ?
F5A C45A C43 113.6(17) . . ?
F6A C45A F4A 106(3) . . ?
F6A C45A C43 106(2) . . ?
F7 C46 C43 110.5(4) . . ?
F8 C46 F7 106.0(5) . . ?
F8 C46 F9 107.1(5) . . ?
F8 C46 C43 111.1(4) . . ?
F9 C46 F7 108.1(5) . . ?
F9 C46 C43 113.6(5) . . ?
F7A C46A F9A 93(3) . . ?
F7A C46A C43 102(3) . . ?
F8A C46A F7A 119(4) . . ?
F8A C46A F9A 123(3) . . ?
F8A C46A C43 117(3) . . ?
F9A C46A C43 97(3) . . ?
O3 C47 C48 108.7(3) . . ?
O3 C47 C49 111.9(3) . . ?
O3 C47 C50 108.8(3) . . ?
C48 C47 C49 109.2(3) . . ?
C48 C47 C50 109.9(4) . . ?
C49 C47 C50 108.3(3) . . ?
F10 C48 F11 107.9(4) . . ?
F10 C48 C47 110.3(3) . . ?
F11 C48 C47 112.7(4) . . ?
F12 C48 F10 107.9(4) . . ?
F12 C48 F11 107.3(3) . . ?
F12 C48 C47 110.6(3) . . ?
F13 C49 C47 112.3(3) . . ?
F14 C49 F13 107.3(3) . . ?
F14 C49 F15 107.1(3) . . ?
F14 C49 C47 110.9(3) . . ?
F15 C49 F13 107.1(3) . . ?
F15 C49 C47 111.8(3) . . ?
F16 C50 C47 112.1(4) . . ?
F17 C50 F16 108.0(5) . . ?
F17 C50 C47 110.2(4) . . ?
F18 C50 F16 107.8(5) . . ?
F18 C50 F17 107.6(4) . . ?
F18 C50 C47 111.0(4) . . ?
O4 C51 C52 108.0(3) . . ?
O4 C51 C53 111.7(3) . . ?
O4 C51 C54 110.3(3) . . ?
C53 C51 C52 108.8(3) . . ?
C54 C51 C52 108.5(3) . . ?
C54 C51 C53 109.4(3) . . ?
F19 C52 F21 107.6(3) . . ?
F19 C52 C51 110.7(3) . . ?
F20 C52 F19 107.5(3) . . ?
F20 C52 F21 107.7(3) . . ?
F20 C52 C51 110.8(3) . . ?
F21 C52 C51 112.3(3) . . ?
F22 C53 F23 107.8(3) . . ?
F22 C53 F24 108.1(3) . . ?
F22 C53 C51 110.3(3) . . ?
F23 C53 C51 112.2(3) . . ?
F24 C53 F23 107.3(3) . . ?
F24 C53 C51 111.0(3) . . ?
F25 C54 F27 107.5(3) . . ?
F25 C54 C51 111.5(3) . . ?
F26 C54 F25 107.3(3) . . ?
F26 C54 F27 107.3(3) . . ?
F26 C54 C51 109.9(3) . . ?
F27 C54 C51 113.0(3) . . ?
O5 C55 C56 111.8(3) . . ?
O5 C55 C57 110.2(3) . . ?
O5 C55 C58 108.4(3) . . ?
C57 C55 C56 108.6(3) . . ?
C58 C55 C56 109.0(3) . . ?
C58 C55 C57 108.8(3) . . ?
F28 C56 F30 108.1(4) . . ?
F28 C56 C55 110.5(3) . . ?
F29 C56 F28 107.7(4) . . ?
F29 C56 F30 107.2(3) . . ?
F29 C56 C55 110.7(4) . . ?
F30 C56 C55 112.5(3) . . ?
F31 C57 C55 112.3(3) . . ?
F32 C57 F31 106.8(3) . . ?
F32 C57 F33 108.4(4) . . ?
F32 C57 C55 110.4(3) . . ?
F33 C57 F31 108.4(3) . . ?
F33 C57 C55 110.4(3) . . ?
F34 C58 C55 110.0(4) . . ?
F35 C58 F34 108.4(4) . . ?
F35 C58 C55 112.0(4) . . ?
F36 C58 F34 107.4(4) . . ?
F36 C58 F35 107.9(4) . . ?
F36 C58 C55 111.0(4) . . ?
O7 Al2 O8 114.9(2) . . ?
O7 Al2 O9 104.7(3) . . ?
O7 Al2 O10 108.6(3) . . ?
O8 Al2 O7A 94.5(4) . . ?
O8 Al2 O9 111.43(19) . . ?
O8 Al2 O10 105.53(18) . . ?
O8 Al2 O9A 96.0(4) . . ?
O9 Al2 O10 111.8(2) . . ?
O10A Al2 O7A 107.9(6) . . ?
O10A Al2 O8 116.8(4) . . ?
O10A Al2 O9A 110.4(5) . . ?
O9A Al2 O7A 129.8(5) . . ?
C59 O7 Al2 163.3(6) . . ?
C59A O7A Al2 146.9(19) . . ?
C63 O8 Al2 157.6(4) . . ?
C63A O8 Al2 149.6(6) . . ?
C67 O9 Al2 151.4(5) . . ?
C71 O10 Al2 145.7(5) . . ?
C71A O10A Al2 146.0(12) . . ?
O7 C59 C60 111.4(8) . . ?
O7 C59 C61 113.2(9) . . ?
O7 C59 C62 109.3(8) . . ?
C60 C59 C61 109.2(8) . . ?
C60 C59 C62 106.8(7) . . ?
C62 C59 C61 106.6(7) . . ?
F37 C60 F38 110.4(7) . . ?
F37 C60 F39 104.8(8) . . ?
F37 C60 C59 112.3(7) . . ?
F38 C60 F39 105.9(6) . . ?
F38 C60 C59 113.0(8) . . ?
F39 C60 C59 109.9(7) . . ?
F40 C61 F41 115.3(10) . . ?
F40 C61 C59 112.8(9) . . ?
F41 C61 C59 107.9(9) . . ?
F42 C61 F40 110.1(9) . . ?
F42 C61 F41 99.6(9) . . ?
F42 C61 C59 110.3(10) . . ?
F43 C62 F44 109.8(7) . . ?
F43 C62 C59 112.3(8) . . ?
F44 C62 C59 111.1(7) . . ?
F45 C62 F43 108.7(7) . . ?
F45 C62 F44 105.9(7) . . ?
F45 C62 C59 108.9(7) . . ?
O7A C59A C60A 115(3) . . ?
O7A C59A C61A 85(2) . . ?
O7A C59A C62A 112(3) . . ?
C60A C59A C61A 112(3) . . ?
C60A C59A C62A 122(3) . . ?
C61A C59A C62A 104(2) . . ?
F37A C60A C59A 105(3) . . ?
F38A C60A F37A 108(2) . . ?
F38A C60A F39A 105(2) . . ?
F38A C60A C59A 112(3) . . ?
F39A C60A F37A 116(2) . . ?
F39A C60A C59A 111(3) . . ?
F40A C61A F41A 90(2) . . ?
F40A C61A F42A 101(2) . . ?
F40A C61A C59A 109(3) . . ?
F41A C61A C59A 104(3) . . ?
F42A C61A F41A 134(4) . . ?
F42A C61A C59A 114(3) . . ?
F43A C62A F44A 100.6(18) . . ?
F43A C62A C59A 109(2) . . ?
F44A C62A C59A 101(2) . . ?
F45A C62A F43A 109.3(18) . . ?
F45A C62A F44A 118.3(19) . . ?
F45A C62A C59A 117(2) . . ?
O8 C63 C64 106.5(8) . . ?
O8 C63 C65 114.7(8) . . ?
O8 C63 C66 111.8(7) . . ?
C64 C63 C65 108.1(10) . . ?
C64 C63 C66 107.3(10) . . ?
C65 C63 C66 108.0(9) . . ?
F46 C64 F47 113.0(13) . . ?
F46 C64 F48 109.1(12) . . ?
F46 C64 C63 110.0(12) . . ?
F47 C64 F48 108.5(12) . . ?
F47 C64 C63 111.0(11) . . ?
F48 C64 C63 105.0(10) . . ?
F49 C65 C63 106.6(9) . . ?
F50 C65 F49 110.7(14) . . ?
F50 C65 F51 108.2(11) . . ?
F50 C65 C63 112.7(11) . . ?
F51 C65 F49 110.1(12) . . ?
F51 C65 C63 108.5(12) . . ?
F52 C66 F53 111.8(9) . . ?
F52 C66 F54 105.1(9) . . ?
F52 C66 C63 113.9(8) . . ?
F53 C66 C63 109.0(9) . . ?
F54 C66 F53 106.6(9) . . ?
F54 C66 C63 110.2(8) . . ?
O8 C63A C64A 114.2(12) . . ?
O8 C63A C65A 106.7(11) . . ?
O8 C63A C66A 104.9(10) . . ?
C64A C63A C66A 111.0(11) . . ?
C65A C63A C64A 110.2(12) . . ?
C65A C63A C66A 109.5(11) . . ?
F46A C64A F47A 106.6(11) . . ?
F46A C64A C63A 110.5(13) . . ?
F47A C64A C63A 107.8(11) . . ?
F48A C64A F46A 111.4(12) . . ?
F48A C64A F47A 108.9(12) . . ?
F48A C64A C63A 111.6(12) . . ?
F49A C65A C63A 111.0(12) . . ?
F50A C65A F49A 106.6(11) . . ?
F50A C65A C63A 108.9(11) . . ?
F51A C65A F49A 102.2(11) . . ?
F51A C65A F50A 115.5(12) . . ?
F51A C65A C63A 112.2(12) . . ?
F52A C66A F53A 107.5(10) . . ?
F52A C66A F54A 110.5(9) . . ?
F52A C66A C63A 111.7(11) . . ?
F53A C66A C63A 108.7(11) . . ?
F54A C66A F53A 107.0(10) . . ?
F54A C66A C63A 111.2(9) . . ?
O9 C67 C68 110.2(8) . . ?
O9 C67 C69 102.9(8) . . ?
O9 C67 C70 111.7(8) . . ?
C68 C67 C69 105.7(8) . . ?
C70 C67 C68 115.8(9) . . ?
C70 C67 C69 109.7(8) . . ?
F55 C68 C67 108.9(10) . . ?
F56 C68 F55 99.7(10) . . ?
F56 C68 F57 116.9(13) . . ?
F56 C68 C67 118.9(10) . . ?
F57 C68 F55 95.9(9) . . ?
F57 C68 C67 112.4(10) . . ?
F58 C69 F60 102.7(8) . . ?
F58 C69 C67 112.8(6) . . ?
F59 C69 F58 104.8(7) . . ?
F59 C69 F60 106.0(6) . . ?
F59 C69 C67 117.0(8) . . ?
F60 C69 C67 112.3(7) . . ?
F61 C70 F62 106.6(11) . . ?
F61 C70 F63 111.5(9) . . ?
F61 C70 C67 110.9(10) . . ?
F62 C70 C67 110.8(9) . . ?
F63 C70 F62 104.0(10) . . ?
F63 C70 C67 112.6(10) . . ?
O10 C71 C72 104.5(7) . . ?
O10 C71 C73 114.9(5) . . ?
O10 C71 C74 112.1(6) . . ?
C73 C71 C72 107.3(6) . . ?
C74 C71 C72 107.6(7) . . ?
C74 C71 C73 110.0(7) . . ?
F64 C72 F66 107.1(7) . . ?
F64 C72 C71 112.9(6) . . ?
F65 C72 F64 107.4(8) . . ?
F65 C72 F66 103.3(7) . . ?
F65 C72 C71 115.6(8) . . ?
F66 C72 C71 109.8(7) . . ?
F67 C73 C71 110.3(5) . . ?
F68 C73 F67 111.1(5) . . ?
F68 C73 F69 107.7(5) . . ?
F68 C73 C71 112.4(5) . . ?
F69 C73 F67 106.8(6) . . ?
F69 C73 C71 108.3(5) . . ?
F70 C74 F72 110.9(8) . . ?
F70 C74 C71 110.1(7) . . ?
F71 C74 F70 108.0(8) . . ?
F71 C74 F72 106.1(7) . . ?
F71 C74 C71 113.9(6) . . ?
F72 C74 C71 107.8(6) . . ?
O10A C71A C72A 92.8(14) . . ?
O10A C71A C73A 111.0(15) . . ?
O10A C71A C74A 124.0(16) . . ?
C72A C71A C73A 107.7(16) . . ?
C72A C71A C74A 110.8(16) . . ?
C73A C71A C74A 108.7(16) . . ?
F64A C72A F65A 113.4(18) . . ?
F64A C72A F66A 111.2(17) . . ?
F64A C72A C71A 121(2) . . ?
F65A C72A F66A 92.9(15) . . ?
F65A C72A C71A 108.2(17) . . ?
F66A C72A C71A 106.3(15) . . ?
F67A C73A F68A 110.5(15) . . ?
F67A C73A C71A 113.5(17) . . ?
F68A C73A C71A 107.7(14) . . ?
F69A C73A F67A 107.4(16) . . ?
F69A C73A F68A 108.6(15) . . ?
F69A C73A C71A 108.9(16) . . ?
F70A C74A C71A 107.7(17) . . ?
F71A C74A F70A 96.1(18) . . ?
F71A C74A C71A 101.4(17) . . ?
F72A C74A F70A 106.5(18) . . ?
F72A C74A F71A 127(2) . . ?
F72A C74A C71A 115(2) . . ?
C67A O9A Al2 139.4(15) . . ?
O9A C67A C68A 103.7(19) . . ?
O9A C67A C70A 99.6(17) . . ?
O9A C67A C69A 126(2) . . ?
C68A C67A C70A 97.9(17) . . ?
C68A C67A C69A 115.4(19) . . ?
C70A C67A C69A 109.8(19) . . ?
F55A C68A C67A 97.4(17) . . ?
F56A C68A C67A 98(2) . . ?
F56A C68A F55A 112.4(17) . . ?
F56A C68A F57A 90.4(17) . . ?
F57A C68A C67A 113(2) . . ?
F57A C68A F55A 139(2) . . ?
F63A C70A C67A 112(2) . . ?
F63A C70A F61A 109.2(19) . . ?
F63A C70A F62A 107.2(19) . . ?
F61A C70A C67A 112.5(18) . . ?
F62A C70A C67A 104(2) . . ?
F62A C70A F61A 112.5(19) . . ?
F58A C69A C67A 95(2) . . ?
F58A C69A F59A 119.1(19) . . ?
F58A C69A F60A 121.2(18) . . ?
F59A C69A C67A 91(2) . . ?
F60A C69A C67A 102(2) . . ?
F60A C69A F59A 116.0(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT220_3                   
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 9.9 Ratio
PROBLEM: NonSolvent Resd 2 F Ueq(max)/Ueq(min) Range 7.5 Ratio

RESPONSE: These B-level warnings are due to the strong disorder of
alkoxy groups in the anion which is hard to model properly. This 
affects both C and F type of atoms. 
;
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: This is due to long b-axis parameter (ca 40A) which 
makes some of reflections technically unavailable for the detector.
;

# end Validation Reply Form


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2240180'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_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 -, C18 H38 B N3 P +'
_chemical_formula_sum            'C34 H38 Al B F36 N3 O4 P'
_chemical_formula_weight         1305.43
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6108(4)
_cell_length_b                   14.3902(4)
_cell_length_c                   20.5231(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.9820(10)
_cell_angle_gamma                90
_cell_volume                     5021.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.247
_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            'light yellow'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.382
_diffrn_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                8240
_reflns_number_total             9860
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1381P)²+18.8270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-F28 \\sim C32-F29 \\sim C32-F30
 with sigma of 0.02
 C30-F25 \\sim C30-F26 \\sim C30-F27
 with sigma of 0.02
 C31A-F31A \\sim C31A-F32A \\sim C31A-F33A \\sim C33-F31 \\sim C33-F32 \\sim
C33-F33
 with sigma of 0.02
 C34-F34 \\sim C34-F35 \\sim C34-F36 \\sim C32A-F34A \\sim C32A-F35A \\sim
C32A-F36A
 with sigma of 0.02
 C21A-C22A \\sim C21A-C23A \\sim C21A-C24A \\sim C23-C24 \\sim C23-C25 \\sim
C23-C26
 with sigma of 0.02
 C31-C32 \\sim C31-C33 \\sim C31-C34 \\sim C29A-C30A \\sim C29A-C31A \\sim
C29A-C32A
 with sigma of 0.02
 C27-C28 \\sim C27-C29 \\sim C27-C30 \\sim C25A-C26A \\sim C25A-C27A \\sim
C25A-C28A
 with sigma of 0.02
 C26-F16 \\sim C26-F17 \\sim C26-F18 \\sim C24A-F16A \\sim C24A-F17A \\sim
C24A-F18A
 with sigma of 0.02
 C28-F19 \\sim C28-F20 \\sim C28-F21 \\sim C26A-F19A \\sim C26A-F20A \\sim
C26A-F21A
 with sigma of 0.02
 O1-C19 \\sim O2-C23 \\sim O2A-C21A
 with sigma of 0.02
3. Others
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=1-FVAR(1)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(C34)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(O2A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(O2)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=
 Sof(F26A)=Sof(F27A)=Sof(O3A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(O3)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_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 0.02412(6) 0.74662(6) 0.27490(5) 0.0232(2) Uani 1 1 d . . . . .
N1 N 0.01063(19) 0.8546(2) 0.37779(17) 0.0292(7) Uani 1 1 d . . . . .
N2 N -0.0062(2) 0.6794(2) 0.38548(18) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.0519(2) 0.7778(3) 0.49452(18) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.0088(2) 0.8572(3) 0.3157(2) 0.0279(8) Uani 1 1 d . . . . .
C2 C -0.0087(3) 0.6589(3) 0.3249(2) 0.0335(9) Uani 1 1 d . . . . .
C3 C -0.0032(3) 0.9474(3) 0.2752(2) 0.0415(11) Uani 1 1 d . . . . .
H3A H 0.040402 0.957109 0.260767 0.062 Uiso 1 1 calc GR . . . .
H3B H -0.004982 0.998915 0.305742 0.062 Uiso 1 1 calc GR . . . .
H3C H -0.052835 0.944881 0.232669 0.062 Uiso 1 1 calc GR . . . .
C4 C -0.0373(4) 0.5648(3) 0.2933(3) 0.0590(15) Uani 1 1 d . . . . .
H4A H -0.085806 0.571749 0.250084 0.088 Uiso 1 1 calc GR . . . .
H4B H -0.047672 0.526455 0.327963 0.088 Uiso 1 1 calc GR . . . .
H4C H 0.002967 0.534891 0.281167 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.0842(3) 0.8675(3) 0.5297(2) 0.0397(10) Uani 1 1 d . . . . .
H5 H 0.074473 0.914399 0.491079 0.048 Uiso 1 1 calc R . . . .
C6 C 0.0410(3) 0.9012(4) 0.5747(3) 0.0512(13) Uani 1 1 d . . . . .
H6A H -0.015887 0.899655 0.546002 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.057181 0.964975 0.590758 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.053886 0.860594 0.616310 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.1726(3) 0.8617(4) 0.5719(3) 0.0508(12) Uani 1 1 d . . . . .
H7A H 0.184739 0.812518 0.607859 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.192266 0.921263 0.595546 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.197969 0.847444 0.539519 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.0606(3) 0.6993(3) 0.5441(2) 0.0387(10) Uani 1 1 d . . . . .
H8 H 0.086509 0.724899 0.593542 0.046 Uiso 1 1 calc R . . . .
C9 C -0.0187(3) 0.6615(4) 0.5361(3) 0.0542(13) Uani 1 1 d . . . . .
H9A H -0.051360 0.712505 0.540459 0.081 Uiso 1 1 calc GR . . . .
H9B H -0.011139 0.615377 0.573499 0.081 Uiso 1 1 calc GR . . . .
H9C H -0.044874 0.632132 0.489224 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.1143(4) 0.6234(4) 0.5380(3) 0.0537(13) Uani 1 1 d . . . . .
H10A H 0.089259 0.593107 0.491372 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.123790 0.577408 0.575798 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.164415 0.650828 0.542841 0.081 Uiso 1 1 calc GR . . . .
C11 C -0.0387(3) 0.7420(3) 0.1772(2) 0.0371(10) Uani 1 1 d . . . . .
C12 C -0.0346(4) 0.6465(5) 0.1440(3) 0.0607(15) Uani 1 1 d . . . . .
H12A H 0.020505 0.630691 0.155582 0.091 Uiso 1 1 calc GR . . . .
H12B H -0.063463 0.649755 0.092049 0.091 Uiso 1 1 calc GR . . . .
H12C H -0.058104 0.598788 0.163188 0.091 Uiso 1 1 calc GR . . . .
C13 C -0.1230(3) 0.7600(4) 0.1690(2) 0.0481(12) Uani 1 1 d . . . . .
H13A H -0.138417 0.712085 0.194801 0.072 Uiso 1 1 calc GR . . . .
H13B H -0.158634 0.758102 0.118366 0.072 Uiso 1 1 calc GR . . . .
H13C H -0.126021 0.821252 0.188607 0.072 Uiso 1 1 calc GR . . . .
C14 C -0.0134(4) 0.8139(5) 0.1353(3) 0.0593(16) Uani 1 1 d . . . . .
H14A H -0.008630 0.875092 0.157643 0.089 Uiso 1 1 calc GR . . . .
H14B H -0.052912 0.816666 0.086040 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.037431 0.795738 0.135530 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.1327(3) 0.7324(3) 0.3036(2) 0.0362(9) Uani 1 1 d . . . . .
C16 C 0.1718(3) 0.7368(5) 0.3846(3) 0.0651(18) Uani 1 1 d . . . . .
H16A H 0.160329 0.796850 0.400781 0.098 Uiso 1 1 calc GR . . . .
H16B H 0.228756 0.729617 0.400629 0.098 Uiso 1 1 calc GR . . . .
H16C H 0.151359 0.686621 0.404649 0.098 Uiso 1 1 calc GR . . . .
C17 C 0.1657(4) 0.8109(6) 0.2741(5) 0.090(3) Uani 1 1 d . . . . .
H17A H 0.144286 0.806374 0.221954 0.135 Uiso 1 1 calc GR . . . .
H17B H 0.223133 0.806046 0.293591 0.135 Uiso 1 1 calc GR . . . .
H17C H 0.150849 0.870834 0.287683 0.135 Uiso 1 1 calc GR . . . .
C18 C 0.1508(4) 0.6383(5) 0.2803(3) 0.0699(19) Uani 1 1 d . . . . .
H18A H 0.129628 0.589031 0.300374 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.207898 0.630786 0.297319 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.126641 0.634349 0.228107 0.105 Uiso 1 1 calc GR . . . .
B1 B 0.0197(3) 0.7693(3) 0.4209(2) 0.0277(9) Uani 1 1 d . . . . .
Al1 Al 0.35012(6) 0.24620(7) 0.56003(6) 0.0216(3) Uani 1 1 d . . . . .
F1 F 0.5599(3) 0.1818(4) 0.7554(2) 0.1000(17) Uani 1 1 d . . . . .
F2 F 0.5361(2) 0.0774(3) 0.6768(3) 0.0922(15) Uani 1 1 d . . . . .
F3 F 0.64269(17) 0.1542(3) 0.7096(2) 0.0675(10) Uani 1 1 d . . . . .
F4 F 0.6211(3) 0.3401(3) 0.7070(3) 0.1130(19) Uani 1 1 d . . . . .
F5 F 0.5035(3) 0.3530(4) 0.7055(3) 0.1166(19) Uani 1 1 d . . . . .
F6 F 0.5257(2) 0.3945(3) 0.6167(3) 0.1022(17) Uani 1 1 d . . . . .
F7 F 0.6195(2) 0.2510(4) 0.5886(3) 0.1038(18) Uani 1 1 d . . . . .
F8 F 0.5015(3) 0.2665(5) 0.5188(2) 0.139(3) Uani 1 1 d . . . . .
F9 F 0.5489(3) 0.1308(4) 0.5589(3) 0.1148(19) Uani 1 1 d . . . . .
F10 F 0.3271(3) 0.1596(4) 0.7806(2) 0.0489(12) Uani 0.702(7) 1 d . . P A 1
F10A F 0.3084(13) 0.1189(16) 0.7559(12) 0.107(7) Uiso 0.298(7) 1 d . . P A 2
F11 F 0.3697(5) 0.1048(5) 0.7002(5) 0.063(2) Uani 0.702(7) 1 d . . P A 1
F11A F 0.3797(10) 0.1294(10) 0.7066(9) 0.031(3) Uiso 0.298(7) 1 d . . P A 2
F12 F 0.4102(4) 0.2374(8) 0.7582(4) 0.066(2) Uani 0.702(7) 1 d . . P A 1
F12A F 0.4018(19) 0.257(2) 0.7679(17) 0.100(11) Uiso 0.298(7) 1 d . . P A 2
F13 F 0.1465(2) 0.2020(4) 0.5909(2) 0.0591(14) Uani 0.702(7) 1 d . . P A 1
F13A F 0.1612(7) 0.2270(8) 0.5643(7) 0.056(3) Uiso 0.298(7) 1 d . . P A 2
F14 F 0.1765(3) 0.1942(4) 0.7029(3) 0.0609(15) Uani 0.702(7) 1 d . . P A 1
F14A F 0.1620(9) 0.1758(10) 0.6637(9) 0.065(4) Uiso 0.298(7) 1 d . . P A 2
F15 F 0.2155(3) 0.0872(3) 0.6536(3) 0.0609(14) Uani 0.702(7) 1 d . . P A 1
F15A F 0.2224(7) 0.0995(9) 0.6138(7) 0.062(3) Uiso 0.298(7) 1 d . . P A 2
F16 F 0.2755(5) 0.3404(5) 0.7559(3) 0.082(2) Uani 0.702(7) 1 d D . P A 1
F16A F 0.2538(17) 0.297(2) 0.7602(14) 0.137(10) Uiso 0.298(7) 1 d D . P A 2
F17 F 0.1989(9) 0.3661(13) 0.6495(9) 0.085(6) Uani 0.702(7) 1 d D . P A 1
F17A F 0.1997(15) 0.374(2) 0.6465(15) 0.046(6) Uiso 0.298(7) 1 d D . P A 2
F18 F 0.3269(4) 0.3869(4) 0.6811(3) 0.0747(17) Uani 0.702(7) 1 d D . P A 1
F18A F 0.3195(8) 0.3934(10) 0.7203(9) 0.072(4) Uiso 0.298(7) 1 d D . P A 2
F19 F 0.1831(3) 0.0694(6) 0.4922(3) 0.102(2) Uani 0.775(5) 1 d D . P A 1
F19A F 0.2557(10) 0.1845(11) 0.3555(9) 0.046(4) Uiso 0.225(5) 1 d D . P A 2
F20 F 0.1572(3) 0.1538(4) 0.4032(4) 0.0671(15) Uani 0.775(5) 1 d D . P A 1
F20A F 0.1641(13) 0.1409(17) 0.3807(12) 0.062(7) Uiso 0.225(5) 1 d D . P A 2
F21 F 0.1668(3) 0.0108(4) 0.3930(4) 0.103(2) Uani 0.775(5) 1 d D . P A 1
F21A F 0.2128(14) 0.0400(15) 0.3411(11) 0.098(7) Uiso 0.225(5) 1 d D . P A 2
F22 F 0.2597(4) 0.1485(6) 0.3402(3) 0.096(2) Uani 0.775(5) 1 d . . P A 1
F22A F 0.4062(9) 0.0185(11) 0.5319(8) 0.027(3) Uiso 0.225(5) 1 d . . P A 2
F23 F 0.2889(5) 0.0030(5) 0.3578(3) 0.101(2) Uani 0.775(5) 1 d . . P A 1
F23A F 0.3571(12) 0.0386(13) 0.3855(10) 0.065(5) Uiso 0.225(5) 1 d . . P A 2
F24 F 0.3754(3) 0.1049(8) 0.3999(3) 0.117(3) Uani 0.775(5) 1 d . . P A 1
F24A F 0.3931(6) 0.1652(7) 0.4395(6) 0.030(3) Uiso 0.225(5) 1 d . . P A 2
F25 F 0.3026(3) -0.0722(3) 0.4810(4) 0.0615(13) Uani 0.775(5) 1 d D . P A 1
F25A F 0.1911(11) -0.0008(13) 0.4634(10) 0.074(5) Uiso 0.225(5) 1 d . . P A 2
F26 F 0.4080(3) 0.0110(4) 0.5108(3) 0.0649(16) Uani 0.775(5) 1 d D . P A 1
F26A F 0.2959(14) -0.0741(17) 0.4488(11) 0.068(7) Uiso 0.225(5) 1 d . . P A 2
F27 F 0.3285(4) 0.0209(4) 0.5694(2) 0.0681(15) Uani 0.775(5) 1 d D . P A 1
F27A F 0.3163(10) -0.0192(12) 0.5510(9) 0.051(4) Uiso 0.225(5) 1 d . . P A 2
F28 F 0.3926(4) 0.4134(6) 0.4207(3) 0.0640(16) Uani 0.692(7) 1 d D . P B 1
F28A F 0.2746(9) 0.3368(12) 0.3730(9) 0.072(4) Uiso 0.308(7) 1 d . . P B 2
F29 F 0.4190(3) 0.5207(5) 0.5024(6) 0.0637(19) Uani 0.692(7) 1 d D . P B 1
F29A F 0.3757(13) 0.3757(14) 0.4161(11) 0.085(7) Uiso 0.308(7) 1 d . . P B 2
F30 F 0.3168(4) 0.5287(7) 0.3963(5) 0.107(3) Uani 0.692(7) 1 d D . P B 1
F30A F 0.2885(8) 0.4760(9) 0.3639(6) 0.059(3) Uiso 0.308(7) 1 d . . P B 2
F31 F 0.2394(7) 0.3623(7) 0.3703(4) 0.125(4) Uani 0.692(7) 1 d D . P B 1
F31A F 0.1918(14) 0.3400(14) 0.4274(11) 0.101(8) Uiso 0.308(7) 1 d D . P B 2
F32 F 0.1770(9) 0.4703(12) 0.4060(10) 0.092(6) Uani 0.692(7) 1 d D . P B 1
F32A F 0.1810(13) 0.484(2) 0.4168(17) 0.047(5) Uani 0.308(7) 1 d D . P B 2
F33 F 0.1938(3) 0.3360(4) 0.4575(4) 0.0626(17) Uani 0.692(7) 1 d D . P B 1
F33A F 0.2010(16) 0.439(2) 0.5191(12) 0.115(10) Uiso 0.308(7) 1 d D . P B 2
F34 F 0.3555(5) 0.5028(8) 0.5933(5) 0.116(4) Uani 0.692(7) 1 d D . P B 1
F34A F 0.4141(14) 0.521(3) 0.519(2) 0.134(14) Uiso 0.308(7) 1 d D . P B 2
F35 F 0.2866(5) 0.5820(4) 0.5088(6) 0.112(3) Uani 0.692(7) 1 d D . P B 1
F35A F 0.3078(9) 0.5906(10) 0.4798(8) 0.073(4) Uiso 0.308(7) 1 d D . P B 2
F36 F 0.2308(6) 0.4641(6) 0.5442(6) 0.107(4) Uani 0.692(7) 1 d D . P B 1
F36A F 0.3757(12) 0.5191(15) 0.5855(8) 0.088(6) Uiso 0.308(7) 1 d D . P B 2
O1 O 0.44521(17) 0.2167(2) 0.61341(17) 0.0380(7) Uani 1 1 d D . . . .
O2 O 0.2912(3) 0.2316(4) 0.6055(2) 0.0313(11) Uani 0.702(7) 1 d D . P A 1
O2A O 0.3096(6) 0.2765(8) 0.6200(5) 0.025(2) Uiso 0.298(7) 1 d D . P A 2
O3 O 0.3138(3) 0.1740(3) 0.4864(2) 0.0409(10) Uani 0.775(5) 1 d . . P A 1
O3A O 0.2941(7) 0.1591(8) 0.5093(6) 0.017(3) Uiso 0.225(5) 1 d . . P A 2
O4 O 0.34889(19) 0.3534(2) 0.5240(2) 0.0453(8) Uani 1 1 d . . . . .
C19 C 0.5230(2) 0.2331(3) 0.6367(2) 0.0307(9) Uani 1 1 d D . . . .
C20 C 0.5663(3) 0.1595(4) 0.6942(3) 0.0551(14) Uani 1 1 d . . . . .
C21 C 0.5444(4) 0.3308(5) 0.6698(4) 0.0694(18) Uani 1 1 d . . . . .
C21A C 0.279(2) 0.246(3) 0.6667(17) 0.059(13) Uiso 0.298(7) 1 d D . P A 2
C22 C 0.5479(4) 0.2239(5) 0.5737(3) 0.0669(18) Uani 1 1 d . . . . .
C22A C 0.342(4) 0.191(5) 0.729(3) 0.12(2) Uiso 0.298(7) 1 d D . P A 2
C23 C 0.2807(5) 0.2336(8) 0.6669(4) 0.029(3) Uani 0.702(7) 1 d D . P A 1
C23A C 0.207(2) 0.183(3) 0.626(2) 0.092(13) Uiso 0.298(7) 1 d D . P A 2
C24 C 0.3487(6) 0.1837(10) 0.7277(5) 0.038(3) Uani 0.702(7) 1 d D . P A 1
C24A C 0.2593(14) 0.332(2) 0.7016(14) 0.090(15) Uiso 0.298(7) 1 d D . P A 2
C25 C 0.2045(4) 0.1780(7) 0.6519(6) 0.046(2) Uani 0.702(7) 1 d D . P A 1
C25A C 0.2938(16) 0.088(3) 0.4575(18) 0.029(12) Uiso 0.225(5) 1 d D . P A 2
C26 C 0.2708(6) 0.3332(6) 0.6896(5) 0.051(2) Uani 0.702(7) 1 d D . P A 1
C26A C 0.2308(13) 0.1143(13) 0.3814(13) 0.068(7) Uiso 0.225(5) 1 d D . P A 2
C27 C 0.2861(6) 0.0927(9) 0.4565(5) 0.034(4) Uani 0.775(5) 1 d D . P A 1
C27A C 0.3751(17) 0.075(2) 0.4519(16) 0.067(7) Uiso 0.225(5) 1 d D . P A 2
C28 C 0.1960(3) 0.0815(4) 0.4337(3) 0.0431(14) Uani 0.775(5) 1 d D . P A 1
C28A C 0.278(2) -0.010(2) 0.4833(17) 0.071(8) Uiso 0.225(5) 1 d D . P A 2
C29 C 0.3038(4) 0.0874(7) 0.3875(4) 0.065(2) Uani 0.775(5) 1 d D . P A 1
C29A C 0.3093(12) 0.4197(17) 0.4814(11) 0.031(13) Uiso 0.308(7) 1 d D . P B 2
C30 C 0.3313(3) 0.0108(3) 0.5059(3) 0.0306(12) Uani 0.775(5) 1 d D . P A 1
C30A C 0.3161(9) 0.4108(9) 0.4089(7) 0.035(4) Uani 0.308(7) 1 d D . P B 2
C31 C 0.3099(6) 0.4263(9) 0.4837(6) 0.037(6) Uani 0.692(7) 1 d D . P B 1
C31A C 0.2200(9) 0.4193(10) 0.4660(8) 0.034(4) Uani 0.308(7) 1 d D . P B 2
C32 C 0.3617(5) 0.4736(6) 0.4511(4) 0.066(3) Uani 0.692(7) 1 d D . P B 1
C32A C 0.3418(7) 0.5161(8) 0.5153(6) 0.028(3) Uiso 0.308(7) 1 d D . P B 2
C33 C 0.2281(5) 0.3994(7) 0.4271(6) 0.091(5) Uani 0.692(7) 1 d D . P B 1
C34 C 0.2956(6) 0.4966(7) 0.5360(6) 0.087(4) Uani 0.692(7) 1 d D . P B 1


_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 1.873(4) . ?
P1 C2 1.879(4) . ?
P1 C11 1.866(4) . ?
P1 C15 1.872(4) . ?
N1 C1 1.261(5) . ?
N1 B1 1.483(6) . ?
N2 C2 1.259(5) . ?
N2 B1 1.466(6) . ?
N3 C5 1.482(6) . ?
N3 C8 1.485(5) . ?
N3 B1 1.387(6) . ?
C1 C3 1.509(6) . ?
C2 C4 1.502(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.530(6) . ?
C5 C7 1.519(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.519(7) . ?
C8 C10 1.518(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.551(7) . ?
C11 C13 1.530(7) . ?
C11 C14 1.536(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(7) . ?
C15 C17 1.524(7) . ?
C15 C18 1.519(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Al1 O1 1.714(3) . ?
Al1 O2 1.717(4) . ?
Al1 O2A 1.739(10) . ?
Al1 O3 1.728(4) . ?
Al1 O3A 1.692(11) . ?
Al1 O4 1.707(3) . ?
F1 C20 1.348(7) . ?
F2 C20 1.295(7) . ?
F3 C20 1.327(6) . ?
F4 C21 1.325(7) . ?
F5 C21 1.292(9) . ?
F6 C21 1.356(8) . ?
F7 C22 1.298(8) . ?
F8 C22 1.264(7) . ?
F9 C22 1.376(9) . ?
F10 C24 1.349(10) . ?
F10A C22A 1.44(7) . ?
F11 C24 1.393(16) . ?
F11A C22A 1.31(7) . ?
F12 C24 1.311(15) . ?
F12A C22A 1.44(8) . ?
F13 C25 1.324(11) . ?
F13A C23A 1.37(4) . ?
F14 C25 1.366(10) . ?
F14A C23A 1.36(4) . ?
F15 C25 1.321(10) . ?
F15A C23A 1.28(4) . ?
F16 C26 1.332(9) . ?
F16A C24A 1.350(15) . ?
F17 C26 1.341(11) . ?
F17A C24A 1.357(15) . ?
F18 C26 1.365(10) . ?
F18A C24A 1.351(15) . ?
F19 C28 1.329(7) . ?
F19A C26A 1.309(15) . ?
F20 C28 1.277(7) . ?
F20A C26A 1.295(15) . ?
F21 C28 1.288(7) . ?
F21A C26A 1.309(15) . ?
F22 C29 1.320(10) . ?
F22A C27A 1.71(3) . ?
F23 C29 1.336(11) . ?
F23A C27A 1.37(4) . ?
F24 C29 1.275(9) . ?
F24A C27A 1.39(3) . ?
F25 C30 1.322(6) . ?
F25A C28A 1.51(4) . ?
F26 C30 1.389(7) . ?
F26A C28A 1.29(4) . ?
F27 C30 1.335(6) . ?
F27A C28A 1.29(4) . ?
F28 C32 1.327(9) . ?
F28A C30A 1.34(2) . ?
F29 C32 1.339(10) . ?
F29A C30A 1.17(2) . ?
F30 C32 1.352(8) . ?
F30A C30A 1.270(17) . ?
F31 C33 1.373(12) . ?
F31A C31A 1.367(15) . ?
F32 C33 1.342(11) . ?
F32A C31A 1.347(14) . ?
F33 C33 1.399(9) . ?
F33A C31A 1.308(15) . ?
F34 C34 1.252(10) . ?
F34A F36A 1.78(4) . ?
F34A C32A 1.319(15) . ?
F35 C34 1.332(10) . ?
F35A C32A 1.307(13) . ?
F36 C34 1.366(11) . ?
F36A C32A 1.318(13) . ?
O1 C19 1.348(5) . ?
O2 C23 1.351(6) . ?
O2A C21A 1.365(16) . ?
O3 C27 1.325(14) . ?
O3A C25A 1.47(5) . ?
O4 C29A 1.30(3) . ?
O4 C31 1.350(14) . ?
C19 C20 1.547(6) . ?
C19 C21 1.542(7) . ?
C19 C22 1.547(7) . ?
C21A C22A 1.553(16) . ?
C21A C23A 1.553(16) . ?
C21A C24A 1.550(16) . ?
C23 C24 1.545(9) . ?
C23 C25 1.546(9) . ?
C23 C26 1.541(10) . ?
C25A C26A 1.571(16) . ?
C25A C27A 1.574(16) . ?
C25A C28A 1.566(16) . ?
C27 C28 1.555(10) . ?
C27 C29 1.581(11) . ?
C27 C30 1.558(10) . ?
C29A C30A 1.549(15) . ?
C29A C31A 1.559(15) . ?
C29A C32A 1.559(15) . ?
C31 C32 1.539(10) . ?
C31 C33 1.542(11) . ?
C31 C34 1.574(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C2 100.57(18) . . ?
C11 P1 C1 111.6(2) . . ?
C11 P1 C2 111.2(2) . . ?
C11 P1 C15 117.3(2) . . ?
C15 P1 C1 107.06(19) . . ?
C15 P1 C2 107.7(2) . . ?
C1 N1 B1 125.2(3) . . ?
C2 N2 B1 124.6(3) . . ?
C5 N3 C8 114.8(3) . . ?
B1 N3 C5 121.2(4) . . ?
B1 N3 C8 123.9(4) . . ?
N1 C1 P1 118.7(3) . . ?
N1 C1 C3 121.3(4) . . ?
C3 C1 P1 120.0(3) . . ?
N2 C2 P1 119.5(3) . . ?
N2 C2 C4 120.1(4) . . ?
C4 C2 P1 120.4(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5 107.1 . . ?
N3 C5 C6 111.2(4) . . ?
N3 C5 C7 111.2(4) . . ?
C6 C5 H5 107.1 . . ?
C7 C5 H5 107.1 . . ?
C7 C5 C6 112.8(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.7 . . ?
N3 C8 C9 111.5(4) . . ?
N3 C8 C10 112.5(4) . . ?
C9 C8 H8 106.7 . . ?
C10 C8 H8 106.7 . . ?
C10 C8 C9 112.1(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 112.5(4) . . ?
C13 C11 P1 106.2(3) . . ?
C13 C11 C12 109.5(4) . . ?
C13 C11 C14 111.0(5) . . ?
C14 C11 P1 112.1(3) . . ?
C14 C11 C12 105.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 108.3(3) . . ?
C16 C15 C17 108.2(5) . . ?
C17 C15 P1 110.6(4) . . ?
C18 C15 P1 110.4(4) . . ?
C18 C15 C16 108.2(5) . . ?
C18 C15 C17 111.0(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 B1 N1 120.1(3) . . ?
N3 B1 N1 118.1(4) . . ?
N3 B1 N2 121.8(4) . . ?
O1 Al1 O2 110.08(19) . . ?
O1 Al1 O2A 104.0(3) . . ?
O1 Al1 O3 110.20(19) . . ?
O2 Al1 O3 107.0(3) . . ?
O3A Al1 O1 115.3(4) . . ?
O3A Al1 O2A 106.6(6) . . ?
O3A Al1 O4 120.4(4) . . ?
O4 Al1 O1 109.25(16) . . ?
O4 Al1 O2 116.6(2) . . ?
O4 Al1 O2A 98.4(4) . . ?
O4 Al1 O3 103.4(2) . . ?
C32A F34A F36A 47.5(11) . . ?
C32A F36A F34A 47.6(11) . . ?
C19 O1 Al1 149.8(3) . . ?
C23 O2 Al1 150.5(5) . . ?
C21A O2A Al1 146.9(17) . . ?
C27 O3 Al1 151.2(5) . . ?
C25A O3A Al1 141.2(15) . . ?
C29A O4 Al1 149.1(8) . . ?
C31 O4 Al1 151.2(5) . . ?
O1 C19 C20 107.6(4) . . ?
O1 C19 C21 111.3(4) . . ?
O1 C19 C22 109.4(4) . . ?
C21 C19 C20 109.1(4) . . ?
C21 C19 C22 109.6(5) . . ?
C22 C19 C20 109.9(4) . . ?
F1 C20 C19 109.4(5) . . ?
F2 C20 F1 106.3(5) . . ?
F2 C20 F3 108.5(5) . . ?
F2 C20 C19 112.4(4) . . ?
F3 C20 F1 106.5(5) . . ?
F3 C20 C19 113.3(4) . . ?
F4 C21 F6 105.0(6) . . ?
F4 C21 C19 111.8(5) . . ?
F5 C21 F4 113.1(6) . . ?
F5 C21 F6 105.7(6) . . ?
F5 C21 C19 111.7(5) . . ?
F6 C21 C19 109.1(5) . . ?
O2A C21A C22A 110(4) . . ?
O2A C21A C23A 109(3) . . ?
O2A C21A C24A 108(2) . . ?
C23A C21A C22A 110(4) . . ?
C24A C21A C22A 106(4) . . ?
C24A C21A C23A 114(3) . . ?
F7 C22 F9 103.9(5) . . ?
F7 C22 C19 113.9(6) . . ?
F8 C22 F7 109.2(6) . . ?
F8 C22 F9 109.9(7) . . ?
F8 C22 C19 112.0(4) . . ?
F9 C22 C19 107.6(5) . . ?
F10A C22A C21A 113(4) . . ?
F11A C22A F10A 91(5) . . ?
F11A C22A F12A 104(5) . . ?
F11A C22A C21A 113(5) . . ?
F12A C22A F10A 128(5) . . ?
F12A C22A C21A 106(5) . . ?
O2 C23 C24 111.2(7) . . ?
O2 C23 C25 105.8(7) . . ?
O2 C23 C26 112.4(8) . . ?
C24 C23 C25 107.7(8) . . ?
C26 C23 C24 110.3(8) . . ?
C26 C23 C25 109.2(7) . . ?
F13A C23A C21A 108(3) . . ?
F14A C23A F13A 105(3) . . ?
F14A C23A C21A 110(3) . . ?
F15A C23A F13A 111(3) . . ?
F15A C23A F14A 106(3) . . ?
F15A C23A C21A 117(3) . . ?
F10 C24 F11 109.9(9) . . ?
F10 C24 C23 110.9(7) . . ?
F11 C24 C23 109.0(9) . . ?
F12 C24 F10 104.7(8) . . ?
F12 C24 F11 109.8(9) . . ?
F12 C24 C23 112.5(10) . . ?
F16A C24A F17A 125(3) . . ?
F16A C24A F18A 110(2) . . ?
F16A C24A C21A 103(2) . . ?
F17A C24A C21A 104(3) . . ?
F18A C24A F17A 105(2) . . ?
F18A C24A C21A 109(2) . . ?
F13 C25 F14 105.2(6) . . ?
F13 C25 C23 112.5(9) . . ?
F14 C25 C23 111.3(6) . . ?
F15 C25 F13 109.9(7) . . ?
F15 C25 F14 104.6(8) . . ?
F15 C25 C23 112.8(7) . . ?
O3A C25A C26A 109(2) . . ?
O3A C25A C27A 114(3) . . ?
O3A C25A C28A 109(2) . . ?
C26A C25A C27A 108(2) . . ?
C28A C25A C26A 113(3) . . ?
C28A C25A C27A 104(3) . . ?
F16 C26 F17 103.5(12) . . ?
F16 C26 F18 110.5(7) . . ?
F16 C26 C23 114.5(7) . . ?
F17 C26 F18 110.2(11) . . ?
F17 C26 C23 110.8(10) . . ?
F18 C26 C23 107.3(8) . . ?
F19A C26A F21A 115(2) . . ?
F19A C26A C25A 110.3(19) . . ?
F20A C26A F19A 105(2) . . ?
F20A C26A F21A 104(2) . . ?
F20A C26A C25A 114(2) . . ?
F21A C26A C25A 109(3) . . ?
O3 C27 C28 113.5(9) . . ?
O3 C27 C29 105.9(8) . . ?
O3 C27 C30 111.2(7) . . ?
C28 C27 C29 108.5(7) . . ?
C28 C27 C30 110.4(7) . . ?
C30 C27 C29 106.9(8) . . ?
F23A C27A F22A 128(2) . . ?
F23A C27A F24A 99(2) . . ?
F23A C27A C25A 105(3) . . ?
F24A C27A F22A 128(2) . . ?
F24A C27A C25A 102(2) . . ?
C25A C27A F22A 86.9(17) . . ?
F19 C28 C27 108.1(6) . . ?
F20 C28 F19 105.9(6) . . ?
F20 C28 F21 108.6(6) . . ?
F20 C28 C27 112.9(6) . . ?
F21 C28 F19 107.4(6) . . ?
F21 C28 C27 113.4(7) . . ?
F25A C28A C25A 99(2) . . ?
F26A C28A F25A 113(3) . . ?
F26A C28A C25A 110(3) . . ?
F27A C28A F25A 111(3) . . ?
F27A C28A F26A 112(3) . . ?
F27A C28A C25A 112(3) . . ?
F22 C29 F23 108.6(7) . . ?
F22 C29 C27 109.4(8) . . ?
F23 C29 C27 111.8(7) . . ?
F24 C29 F22 107.5(8) . . ?
F24 C29 F23 106.2(9) . . ?
F24 C29 C27 113.1(7) . . ?
O4 C29A C30A 109.8(15) . . ?
O4 C29A C31A 113.5(15) . . ?
O4 C29A C32A 110.0(14) . . ?
C30A C29A C31A 107.5(14) . . ?
C30A C29A C32A 109.5(15) . . ?
C32A C29A C31A 106.4(15) . . ?
F25 C30 F26 105.8(5) . . ?
F25 C30 F27 107.7(5) . . ?
F25 C30 C27 113.9(7) . . ?
F26 C30 C27 108.2(5) . . ?
F27 C30 F26 112.1(5) . . ?
F27 C30 C27 109.1(6) . . ?
F28A C30A C29A 109.8(13) . . ?
F29A C30A F28A 91.9(15) . . ?
F29A C30A F30A 119.5(16) . . ?
F29A C30A C29A 110.9(17) . . ?
F30A C30A F28A 102.4(14) . . ?
F30A C30A C29A 118.0(15) . . ?
O4 C31 C32 109.5(7) . . ?
O4 C31 C33 112.7(8) . . ?
O4 C31 C34 106.3(8) . . ?
C32 C31 C33 112.6(8) . . ?
C32 C31 C34 108.8(8) . . ?
C33 C31 C34 106.7(9) . . ?
F31A C31A C29A 104.3(14) . . ?
F32A C31A F31A 100(2) . . ?
F32A C31A C29A 110.8(17) . . ?
F33A C31A F31A 119.6(19) . . ?
F33A C31A F32A 103(2) . . ?
F33A C31A C29A 117.2(17) . . ?
F28 C32 F29 110.0(8) . . ?
F28 C32 F30 103.4(8) . . ?
F28 C32 C31 112.6(8) . . ?
F29 C32 F30 112.5(8) . . ?
F29 C32 C31 108.7(8) . . ?
F30 C32 C31 109.6(8) . . ?
F34A C32A C29A 106(2) . . ?
F35A C32A F34A 104(2) . . ?
F35A C32A F36A 119.4(15) . . ?
F35A C32A C29A 118.0(15) . . ?
F36A C32A F34A 85(2) . . ?
F36A C32A C29A 116.3(15) . . ?
F31 C33 F33 112.4(10) . . ?
F31 C33 C31 107.0(8) . . ?
F32 C33 F31 110.9(12) . . ?
F32 C33 F33 104.3(10) . . ?
F32 C33 C31 113.9(13) . . ?
F33 C33 C31 108.5(8) . . ?
F34 C34 F35 103.8(11) . . ?
F34 C34 F36 113.8(10) . . ?
F34 C34 C31 110.7(8) . . ?
F35 C34 F36 113.6(8) . . ?
F35 C34 C31 109.6(9) . . ?
F36 C34 C31 105.5(8) . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2240179'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_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 -,C21 H46 B N3 P +'
_chemical_formula_sum            'C37 H46 Al B F36 N3 O4 P'
_chemical_formula_weight         1349.53
_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      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                   10.5987(11)
_cell_length_b                   16.314(3)
_cell_length_c                   32.120(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.263(7)
_cell_angle_gamma                90
_cell_volume                     5496.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.229
_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    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            45571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_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                8023
_reflns_number_total             10771
_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         0.886
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.098
_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)+(0.0516P)²+26.4022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-F1 \\sim C23-F2 \\sim C23-F3
 with sigma of 0.02
 C23A-F1A \\sim C23A-F2A \\sim C23A-F3A
 with sigma of 0.02
 C24-F4 \\sim C24-F5 \\sim C24-F6
 with sigma of 0.02
 C24A-F4A \\sim C24A-F5A \\sim C24A-F6A
 with sigma of 0.02
 C25-F7 \\sim C25-F8 \\sim C25-F9
 with sigma of 0.02
 C25A-F7A \\sim C25A-F8A \\sim C25A-F9A
 with sigma of 0.02
 C22-C23 \\sim C22-C23A \\sim C22-C24 \\sim C22-C24A \\sim C22-C25 \\sim
C22-C25A
 with sigma of 0.02
 C31-F19 \\sim C31-F20 \\sim C31-F21
 with sigma of 0.02
 C31A-F19A \\sim C31A-F20A \\sim C31A-F21A
 with sigma of 0.02
 C32-F22 \\sim C32-F23 \\sim C32-F24
 with sigma of 0.02
 C32A-F22A \\sim C32A-F23A \\sim C32A-F24A
 with sigma of 0.02
 C33-F25 \\sim C33-F26 \\sim C33-F27
 with sigma of 0.02
 C33A-F25A \\sim C33A-F26A \\sim C33A-F27A
 with sigma of 0.02
 C30-C31 \\sim C30-C31A \\sim C30-C32 \\sim C30-C33 \\sim C30-C32A \\sim
C30-C33A
 with sigma of 0.02
 C29-F17 \\sim C29-F18 \\sim C29-F16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F17 \\sim F18: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(C23)=Sof(C24)=Sof(C25)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=
 Sof(F26A)=Sof(F27A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(C31)=Sof(C32)=Sof(C33)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41943(10) 0.21703(6) 0.37302(3) 0.0209(2) Uani 1 1 d . . . . .
N1 N 0.5501(3) 0.0966(2) 0.37004(11) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.4499(3) 0.0769(2) 0.43094(11) 0.0261(8) Uani 1 1 d . . . . .
N3 N 0.5789(3) 0.1831(2) 0.30221(11) 0.0252(8) Uani 1 1 d . . . . .
C1 C 0.4682(4) 0.1174(2) 0.39935(13) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.6317(4) 0.0224(3) 0.37668(14) 0.0297(10) Uani 1 1 d . . . . .
H2 H 0.683257 0.019917 0.352957 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5525(5) -0.0555(3) 0.37478(18) 0.0418(13) Uani 1 1 d . . . . .
H3A H 0.501187 -0.055548 0.397836 0.063 Uiso 1 1 calc GR . . . .
H3B H 0.609238 -0.103281 0.377471 0.063 Uiso 1 1 calc GR . . . .
H3C H 0.496134 -0.058031 0.347816 0.063 Uiso 1 1 calc GR . . . .
C4 C 0.7254(5) 0.0307(3) 0.41722(16) 0.0411(12) Uani 1 1 d . . . . .
H4A H 0.778281 0.079545 0.415580 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.780002 -0.017988 0.420961 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.678055 0.035869 0.441144 0.062 Uiso 1 1 calc GR . . . .
C5 C 0.3653(4) 0.1074(3) 0.45994(14) 0.0295(10) Uani 1 1 d . . . . .
H5 H 0.328485 0.161349 0.449620 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2581(5) 0.0456(3) 0.46068(17) 0.0413(12) Uani 1 1 d . . . . .
H6A H 0.211172 0.039470 0.432265 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.200068 0.064956 0.479714 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.294159 -0.007457 0.470551 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.4427(5) 0.1184(3) 0.50337(14) 0.0360(11) Uani 1 1 d . . . . .
H7A H 0.476293 0.065204 0.513928 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.387884 0.140992 0.522666 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.513593 0.156095 0.501453 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.6644(5) 0.1325(3) 0.27908(16) 0.0369(12) Uani 1 1 d . . . . .
H8 H 0.670338 0.162327 0.252225 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6047(6) 0.0501(3) 0.26650(17) 0.0468(14) Uani 1 1 d . . . . .
H9A H 0.590966 0.019714 0.291790 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.661741 0.018762 0.251010 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.522789 0.058453 0.248562 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.7988(5) 0.1289(4) 0.30257(19) 0.0496(15) Uani 1 1 d . . . . .
H10A H 0.832258 0.184725 0.307197 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.853219 0.097979 0.285957 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.798059 0.101821 0.329754 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.5384(5) 0.2619(3) 0.28074(15) 0.0314(10) Uani 1 1 d . . . . .
H11 H 0.484673 0.290991 0.299247 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4542(6) 0.2481(4) 0.23879(16) 0.0464(13) Uani 1 1 d . . . . .
H12A H 0.504490 0.222598 0.218970 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.420810 0.300861 0.227475 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.383072 0.212066 0.242906 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.6501(6) 0.3178(3) 0.27661(19) 0.0484(14) Uani 1 1 d . . . . .
H13A H 0.702395 0.324303 0.304166 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.618367 0.371499 0.266198 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.701912 0.293745 0.256799 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.4883(4) 0.3064(3) 0.40467(14) 0.0280(9) Uani 1 1 d . . . . .
C15 C 0.3981(5) 0.3404(3) 0.43354(16) 0.0407(12) Uani 1 1 d . . . . .
H15A H 0.320978 0.361727 0.416462 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.440619 0.384767 0.450756 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.374809 0.296665 0.451899 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.6104(5) 0.2753(3) 0.43107(17) 0.0417(12) Uani 1 1 d . . . . .
H16A H 0.589099 0.232904 0.450543 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.653606 0.320873 0.447093 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.666935 0.252034 0.412497 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.5241(6) 0.3735(3) 0.37509(16) 0.0408(12) Uani 1 1 d . . . . .
H17A H 0.588738 0.352466 0.358883 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.558307 0.420999 0.391674 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.448149 0.389920 0.355803 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.2486(4) 0.2214(3) 0.34958(14) 0.0321(10) Uani 1 1 d . . . . .
C19 C 0.1573(5) 0.2174(4) 0.38248(18) 0.0510(15) Uani 1 1 d . . . . .
H19A H 0.169465 0.165495 0.397856 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.069165 0.221157 0.368394 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.175080 0.263189 0.402234 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.2240(5) 0.3009(4) 0.32418(18) 0.0463(14) Uani 1 1 d . . . . .
H20A H 0.242648 0.348089 0.342943 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.134566 0.302854 0.311193 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.279196 0.302583 0.302182 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.2281(5) 0.1463(4) 0.32075(18) 0.0446(13) Uani 1 1 d . . . . .
H21A H 0.282605 0.150651 0.298643 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.138580 0.143777 0.307884 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.250072 0.096515 0.337268 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.5359(4) 0.1626(3) 0.33948(15) 0.0227(10) Uani 1 1 d . . . . .
Al3 Al 0.93040(11) 0.31161(7) 0.61449(4) 0.0175(3) Uani 1 1 d . . . . .
F1 F 0.9279(5) 0.5186(5) 0.6064(2) 0.086(3) Uani 0.702(5) 1 d D . P A 1
F1A F 0.9885(14) 0.4919(8) 0.5867(4) 0.056(3) Uiso 0.298(5) 1 d D . P A 2
F2 F 1.1129(8) 0.4936(5) 0.5883(2) 0.105(3) Uani 0.702(5) 1 d D . P A 1
F2A F 1.1119(18) 0.5794(13) 0.6217(6) 0.052(5) Uiso 0.298(5) 1 d D . P A 2
F3 F 1.0849(8) 0.5909(4) 0.6332(3) 0.074(2) Uani 0.702(5) 1 d D . P A 1
F3A F 0.9244(13) 0.5510(9) 0.6413(5) 0.072(4) Uiso 0.298(5) 1 d D . P A 2
F4 F 0.9315(4) 0.5244(3) 0.6908(2) 0.0655(18) Uani 0.702(5) 1 d D . P A 1
F4A F 1.1138(19) 0.5552(13) 0.7052(6) 0.042(5) Uiso 0.298(5) 1 d D . P A 2
F5 F 1.0360(5) 0.4327(3) 0.72556(14) 0.0545(14) Uani 0.702(5) 1 d D . P A 1
F5A F 0.9741(15) 0.4696(10) 0.7111(5) 0.063(4) Uiso 0.298(5) 1 d D . P A 2
F6 F 1.1387(8) 0.5408(6) 0.7152(3) 0.062(2) Uani 0.702(5) 1 d D . P A 1
F6A F 1.1638(13) 0.4292(8) 0.7256(4) 0.065(4) Uiso 0.298(5) 1 d D . P A 2
F7 F 1.2477(4) 0.3786(4) 0.6321(2) 0.067(2) Uani 0.702(5) 1 d D . P A 1
F7A F 1.2225(10) 0.4355(7) 0.6044(3) 0.046(3) Uiso 0.298(5) 1 d D . P A 2
F8 F 1.2546(5) 0.3935(3) 0.6989(2) 0.079(2) Uani 0.702(5) 1 d D . P A 1
F8A F 1.2563(11) 0.3618(7) 0.6599(4) 0.048(3) Uiso 0.298(5) 1 d D . P A 2
F9 F 1.2978(13) 0.4954(9) 0.6612(5) 0.054(5) Uani 0.702(5) 1 d D . P A 1
F9A F 1.297(4) 0.488(3) 0.6630(12) 0.053(11) Uiso 0.298(5) 1 d D . P A 2
F10 F 1.0179(4) 0.1498(3) 0.74443(10) 0.0783(13) Uani 1 1 d . . . . .
F11 F 0.9067(4) 0.2524(3) 0.72107(11) 0.0677(11) Uani 1 1 d . . . . .
F12 F 1.1070(4) 0.2535(2) 0.71838(11) 0.0701(12) Uani 1 1 d . . . . .
F13 F 1.1823(3) 0.1010(2) 0.68863(14) 0.0708(12) Uani 1 1 d . . . . .
F14 F 1.1732(3) 0.2014(2) 0.64528(12) 0.0603(10) Uani 1 1 d . . . . .
F15 F 1.0838(5) 0.0847(3) 0.62566(16) 0.0949(16) Uani 1 1 d . . . . .
F16 F 0.9502(4) 0.0269(2) 0.68993(13) 0.0687(11) Uani 1 1 d D . . . .
F17 F 0.8367(4) 0.0705(2) 0.63296(10) 0.0604(10) Uani 1 1 d D U . . .
F18 F 0.7943(3) 0.1106(2) 0.69315(11) 0.0514(8) Uani 1 1 d D U . . .
F19 F 1.1689(7) 0.1769(5) 0.54602(18) 0.079(3) Uani 0.695(6) 1 d D . P B 1
F19A F 1.2228(17) 0.2441(16) 0.5521(6) 0.097(9) Uani 0.305(6) 1 d D . P B 2
F20 F 1.2298(7) 0.3021(6) 0.5450(3) 0.067(2) Uani 0.695(6) 1 d D . P B 1
F20A F 1.1958(16) 0.3628(12) 0.5237(5) 0.089(6) Uani 0.305(6) 1 d D . P B 2
F21 F 1.1585(16) 0.2455(9) 0.4859(4) 0.084(5) Uani 0.695(6) 1 d D . P B 1
F21A F 1.173(3) 0.2413(11) 0.4887(8) 0.031(5) Uani 0.305(6) 1 d D . P B 2
F22 F 1.0629(6) 0.4036(4) 0.50258(19) 0.075(2) Uani 0.695(6) 1 d D . P B 1
F22A F 0.9706(18) 0.4266(11) 0.5255(6) 0.096(5) Uiso 0.305(6) 1 d D . P B 2
F23 F 0.9419(6) 0.3260(4) 0.46140(14) 0.0606(17) Uani 0.695(6) 1 d D . P B 1
F23A F 0.983(2) 0.3618(15) 0.4692(8) 0.111(8) Uiso 0.305(6) 1 d D . P B 2
F24 F 0.8663(6) 0.3865(4) 0.50928(17) 0.068(2) Uani 0.695(6) 1 d D . P B 1
F24A F 0.8116(16) 0.3394(11) 0.5050(5) 0.083(5) Uiso 0.305(6) 1 d D . P B 2
F25 F 0.9365(6) 0.1654(4) 0.48564(16) 0.0618(17) Uani 0.695(6) 1 d D . P B 1
F25A F 0.9185(19) 0.2047(12) 0.4735(6) 0.092(6) Uiso 0.305(6) 1 d D . P B 2
F26 F 0.9198(6) 0.1515(3) 0.55092(15) 0.0649(18) Uani 0.695(6) 1 d D . P B 1
F26A F 1.0252(16) 0.1410(10) 0.5317(5) 0.089(5) Uiso 0.305(6) 1 d D . P B 2
F27 F 0.7966(5) 0.2288(4) 0.51384(17) 0.0658(18) Uani 0.695(6) 1 d D . P B 1
F27A F 0.8447(17) 0.1974(10) 0.5356(6) 0.077(4) Uiso 0.305(6) 1 d D . P B 2
F28 F 0.6326(3) 0.23364(19) 0.64944(10) 0.0443(7) Uani 1 1 d . . . . .
F29 F 0.6270(3) 0.20837(17) 0.58388(10) 0.0466(8) Uani 1 1 d . . . . .
F30 F 0.4673(3) 0.2661(2) 0.60601(11) 0.0515(8) Uani 1 1 d . . . . .
F31 F 0.7403(3) 0.3746(2) 0.67543(9) 0.0418(7) Uani 1 1 d . . . . .
F32 F 0.5405(3) 0.3989(2) 0.65839(10) 0.0512(9) Uani 1 1 d . . . . .
F33 F 0.6798(3) 0.47855(18) 0.63693(10) 0.0481(8) Uani 1 1 d . . . . .
F34 F 0.6418(3) 0.45243(19) 0.55291(10) 0.0475(8) Uani 1 1 d . . . . .
F35 F 0.5511(3) 0.3389(2) 0.53404(9) 0.0485(8) Uani 1 1 d . . . . .
F36 F 0.4664(3) 0.4209(2) 0.57465(10) 0.0475(8) Uani 1 1 d . . . . .
O1 O 1.0086(3) 0.3822(2) 0.64804(11) 0.0341(8) Uani 1 1 d . . . . .
O2 O 0.9216(3) 0.22105(19) 0.64196(10) 0.0304(7) Uani 1 1 d . . . . .
O3 O 1.0089(3) 0.3002(2) 0.57184(9) 0.0311(7) Uani 1 1 d . . . . .
O4 O 0.7758(3) 0.33908(18) 0.59620(9) 0.0257(6) Uani 1 1 d . . . . .
C22 C 1.0796(4) 0.4511(3) 0.65534(13) 0.0257(9) Uani 1 1 d D . . . .
C23 C 1.0490(10) 0.5161(5) 0.6203(3) 0.060(4) Uani 0.702(5) 1 d D . P A 1
C23A C 1.0248(18) 0.5207(10) 0.6258(5) 0.057(10) Uiso 0.298(5) 1 d D . P A 2
C24 C 1.0483(9) 0.4882(5) 0.6963(2) 0.0389(19) Uani 0.702(5) 1 d D . P A 1
C24A C 1.0901(17) 0.4768(12) 0.7022(5) 0.087(14) Uiso 0.298(5) 1 d D . P A 2
C25 C 1.2215(7) 0.4301(5) 0.6611(3) 0.042(2) Uani 0.702(5) 1 d D . P A 1
C25A C 1.2151(14) 0.4340(12) 0.6441(5) 0.031(6) Uiso 0.298(5) 1 d D . P A 2
C26 C 0.9800(4) 0.1667(3) 0.66937(14) 0.0280(10) Uani 1 1 d . . . . .
C27 C 1.0002(6) 0.2073(4) 0.71438(18) 0.0488(14) Uani 1 1 d . . . . .
C28 C 1.1087(6) 0.1411(4) 0.6593(2) 0.0625(19) Uani 1 1 d . . . . .
C29 C 0.8881(5) 0.0924(3) 0.67174(17) 0.0471(14) Uani 1 1 d D . . . .
C30 C 1.0095(4) 0.2796(3) 0.53139(13) 0.0286(10) Uani 1 1 d D . . . .
C31 C 1.1458(7) 0.2498(6) 0.5274(2) 0.0396(19) Uani 0.695(6) 1 d D . P B 1
C31A C 1.1496(14) 0.2870(11) 0.5223(6) 0.050(7) Uiso 0.305(6) 1 d D . P B 2
C32 C 0.9679(9) 0.3508(5) 0.5016(2) 0.042(2) Uani 0.695(6) 1 d D . P B 1
C32A C 0.9389(19) 0.3529(11) 0.5071(7) 0.096(16) Uiso 0.305(6) 1 d D . P B 2
C33 C 0.9207(10) 0.2051(5) 0.5196(2) 0.047(3) Uani 0.695(6) 1 d D . P B 1
C33A C 0.9451(19) 0.1977(11) 0.5148(6) 0.115(19) Uiso 0.305(6) 1 d D . P B 2
C34 C 0.6549(4) 0.3474(3) 0.60443(13) 0.0244(9) Uani 1 1 d . . . . .
C35 C 0.5934(4) 0.2627(3) 0.61097(16) 0.0343(11) Uani 1 1 d . . . . .
C36 C 0.6528(4) 0.4009(3) 0.64439(16) 0.0337(11) Uani 1 1 d . . . . .
C37 C 0.5766(5) 0.3908(3) 0.56620(16) 0.0351(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
P1 C1 1.871(4) . ?
P1 C14 1.865(5) . ?
P1 C18 1.860(4) . ?
P1 B1 1.963(5) . ?
N1 C1 1.411(5) . ?
N1 C2 1.485(5) . ?
N1 B1 1.450(6) . ?
N2 C1 1.249(5) . ?
N2 C5 1.470(5) . ?
N3 C8 1.500(6) . ?
N3 C11 1.491(5) . ?
N3 B1 1.382(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.520(7) . ?
C2 C4 1.526(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.521(7) . ?
C5 C7 1.524(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.516(8) . ?
C8 C10 1.515(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.522(7) . ?
C11 C13 1.516(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.529(7) . ?
C14 C16 1.529(6) . ?
C14 C17 1.533(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.533(7) . ?
C18 C20 1.535(7) . ?
C18 C21 1.531(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Al3 O1 1.708(3) . ?
Al3 O2 1.730(3) . ?
Al3 O3 1.712(3) . ?
Al3 O4 1.719(3) . ?
F1 C23 1.297(10) . ?
F1A C23A 1.344(16) . ?
F2 C23 1.362(12) . ?
F2A C23A 1.350(16) . ?
F3 C23 1.327(9) . ?
F3A C23A 1.333(16) . ?
F4 C24 1.360(10) . ?
F4A C24A 1.304(16) . ?
F5 C24 1.324(8) . ?
F5A C24A 1.307(16) . ?
F6 C24 1.362(8) . ?
F6A C24A 1.268(15) . ?
F7 C25 1.314(8) . ?
F7A C25A 1.291(15) . ?
F8 C25 1.353(10) . ?
F8A C25A 1.330(16) . ?
F9 C25 1.337(10) . ?
F9A C25A 1.323(19) . ?
F10 C27 1.339(6) . ?
F11 C27 1.276(7) . ?
F12 C27 1.351(7) . ?
F13 C28 1.309(7) . ?
F14 C28 1.314(7) . ?
F15 C28 1.414(9) . ?
F16 C29 1.344(6) . ?
F17 C29 1.335(6) . ?
F18 C29 1.322(6) . ?
F19 C31 1.338(10) . ?
F19A C31A 1.338(17) . ?
F20 C31 1.302(9) . ?
F20A C31A 1.328(16) . ?
F21 C31 1.362(11) . ?
F21A C31A 1.362(17) . ?
F22 C32 1.322(9) . ?
F22A C32A 1.361(17) . ?
F23 C32 1.345(8) . ?
F23A C32A 1.373(17) . ?
F24 C32 1.278(10) . ?
F24A C32A 1.359(17) . ?
F25 C33 1.298(8) . ?
F25A C33A 1.322(16) . ?
F26 C33 1.335(8) . ?
F26A C33A 1.319(16) . ?
F27 C33 1.357(11) . ?
F27A C33A 1.335(16) . ?
F28 C35 1.333(6) . ?
F29 C35 1.327(6) . ?
F30 C35 1.324(5) . ?
F31 C36 1.331(5) . ?
F32 C36 1.332(5) . ?
F33 C36 1.328(6) . ?
F34 C37 1.325(6) . ?
F35 C37 1.333(6) . ?
F36 C37 1.331(6) . ?
O1 C22 1.355(5) . ?
O2 C26 1.337(5) . ?
O3 C30 1.343(5) . ?
O4 C34 1.352(5) . ?
C22 C23 1.546(9) . ?
C22 C23A 1.540(15) . ?
C22 C24 1.529(7) . ?
C22 C24A 1.552(16) . ?
C22 C25 1.527(8) . ?
C22 C25A 1.555(14) . ?
C26 C27 1.577(7) . ?
C26 C28 1.506(7) . ?
C26 C29 1.563(7) . ?
C30 C31 1.546(8) . ?
C30 C31A 1.558(14) . ?
C30 C32 1.529(7) . ?
C30 C32A 1.560(16) . ?
C30 C33 1.550(8) . ?
C30 C33A 1.558(16) . ?
C34 C35 1.554(7) . ?
C34 C36 1.555(6) . ?
C34 C37 1.551(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 72.57(19) . . ?
C14 P1 C1 111.81(19) . . ?
C14 P1 B1 115.1(2) . . ?
C18 P1 C1 113.9(2) . . ?
C18 P1 C14 118.3(2) . . ?
C18 P1 B1 116.6(2) . . ?
C1 N1 C2 120.1(3) . . ?
C1 N1 B1 105.0(3) . . ?
B1 N1 C2 134.8(3) . . ?
C1 N2 C5 121.0(4) . . ?
C11 N3 C8 113.5(3) . . ?
B1 N3 C8 126.4(4) . . ?
B1 N3 C11 120.0(4) . . ?
N1 C1 P1 93.6(3) . . ?
N2 C1 P1 139.7(3) . . ?
N2 C1 N1 126.7(4) . . ?
N1 C2 H2 107.1 . . ?
N1 C2 C3 111.7(4) . . ?
N1 C2 C4 110.1(4) . . ?
C3 C2 H2 107.1 . . ?
C3 C2 C4 113.3(4) . . ?
C4 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5 109.4 . . ?
N2 C5 C6 108.1(4) . . ?
N2 C5 C7 108.8(4) . . ?
C6 C5 H5 109.4 . . ?
C6 C5 C7 111.6(4) . . ?
C7 C5 H5 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 106.1 . . ?
N3 C8 C9 111.2(4) . . ?
N3 C8 C10 111.5(4) . . ?
C9 C8 H8 106.1 . . ?
C10 C8 H8 106.1 . . ?
C10 C8 C9 115.2(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11 106.6 . . ?
N3 C11 C12 112.0(4) . . ?
N3 C11 C13 112.5(4) . . ?
C12 C11 H11 106.6 . . ?
C13 C11 H11 106.6 . . ?
C13 C11 C12 112.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 112.6(3) . . ?
C15 C14 C17 110.4(4) . . ?
C16 C14 P1 106.1(3) . . ?
C16 C14 C15 109.7(4) . . ?
C16 C14 C17 108.4(4) . . ?
C17 C14 P1 109.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 113.2(3) . . ?
C19 C18 C20 109.0(4) . . ?
C20 C18 P1 109.2(3) . . ?
C21 C18 P1 105.1(3) . . ?
C21 C18 C19 109.6(5) . . ?
C21 C18 C20 110.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 B1 P1 88.7(3) . . ?
N3 B1 P1 132.6(3) . . ?
N3 B1 N1 138.7(4) . . ?
O1 Al3 O2 108.09(17) . . ?
O1 Al3 O3 109.30(17) . . ?
O1 Al3 O4 113.09(16) . . ?
O3 Al3 O2 112.56(17) . . ?
O3 Al3 O4 107.69(15) . . ?
O4 Al3 O2 106.16(16) . . ?
C22 O1 Al3 151.1(3) . . ?
C26 O2 Al3 148.0(3) . . ?
C30 O3 Al3 150.6(3) . . ?
C34 O4 Al3 147.5(3) . . ?
O1 C22 C23 113.0(5) . . ?
O1 C22 C23A 110.7(8) . . ?
O1 C22 C24 107.1(4) . . ?
O1 C22 C24A 110.7(8) . . ?
O1 C22 C25 110.4(4) . . ?
O1 C22 C25A 108.7(8) . . ?
C23A C22 C24A 111.5(10) . . ?
C23A C22 C25A 105.6(9) . . ?
C24 C22 C23 107.8(6) . . ?
C24A C22 C25A 109.5(10) . . ?
C25 C22 C23 110.0(6) . . ?
C25 C22 C24 108.4(6) . . ?
F1 C23 F2 108.8(9) . . ?
F1 C23 F3 107.8(9) . . ?
F1 C23 C22 111.5(7) . . ?
F2 C23 C22 106.8(7) . . ?
F3 C23 F2 109.3(9) . . ?
F3 C23 C22 112.6(7) . . ?
F1A C23A F2A 105.4(15) . . ?
F1A C23A C22 110.6(13) . . ?
F2A C23A C22 112.4(15) . . ?
F3A C23A F1A 110.0(16) . . ?
F3A C23A F2A 111.5(15) . . ?
F3A C23A C22 107.1(12) . . ?
F4 C24 F6 110.7(7) . . ?
F4 C24 C22 111.5(6) . . ?
F5 C24 F4 102.1(6) . . ?
F5 C24 F6 104.5(8) . . ?
F5 C24 C22 113.3(6) . . ?
F6 C24 C22 114.0(7) . . ?
F4A C24A F5A 104.4(17) . . ?
F4A C24A C22 108.9(16) . . ?
F5A C24A C22 104.5(13) . . ?
F6A C24A F4A 117.4(16) . . ?
F6A C24A F5A 109.5(18) . . ?
F6A C24A C22 111.2(13) . . ?
F7 C25 F8 107.5(7) . . ?
F7 C25 F9 108.7(10) . . ?
F7 C25 C22 111.2(6) . . ?
F8 C25 C22 109.3(6) . . ?
F9 C25 F8 105.8(9) . . ?
F9 C25 C22 114.0(9) . . ?
F7A C25A F8A 109.3(16) . . ?
F7A C25A F9A 108(2) . . ?
F7A C25A C22 114.6(11) . . ?
F8A C25A C22 109.5(11) . . ?
F9A C25A F8A 105(2) . . ?
F9A C25A C22 110(2) . . ?
O2 C26 C27 108.3(4) . . ?
O2 C26 C28 112.9(4) . . ?
O2 C26 C29 108.3(4) . . ?
C28 C26 C27 107.8(5) . . ?
C28 C26 C29 112.7(5) . . ?
C29 C26 C27 106.5(4) . . ?
F10 C27 F12 107.1(5) . . ?
F10 C27 C26 110.7(5) . . ?
F11 C27 F10 108.3(5) . . ?
F11 C27 F12 108.8(5) . . ?
F11 C27 C26 113.0(4) . . ?
F12 C27 C26 108.9(5) . . ?
F13 C28 F14 109.6(6) . . ?
F13 C28 F15 104.6(5) . . ?
F13 C28 C26 116.6(5) . . ?
F14 C28 F15 106.0(5) . . ?
F14 C28 C26 113.4(5) . . ?
F15 C28 C26 105.6(5) . . ?
F16 C29 C26 111.6(4) . . ?
F17 C29 F16 107.6(4) . . ?
F17 C29 C26 109.6(4) . . ?
F18 C29 F16 108.1(5) . . ?
F18 C29 F17 108.0(5) . . ?
F18 C29 C26 111.8(4) . . ?
O3 C30 C31 107.0(4) . . ?
O3 C30 C31A 107.3(8) . . ?
O3 C30 C32 111.9(5) . . ?
O3 C30 C32A 102.9(10) . . ?
O3 C30 C33 110.3(4) . . ?
O3 C30 C33A 118.9(8) . . ?
C31 C30 C33 106.0(6) . . ?
C31A C30 C32A 104.4(11) . . ?
C32 C30 C31 112.1(6) . . ?
C32 C30 C33 109.4(5) . . ?
C33A C30 C31A 112.7(10) . . ?
C33A C30 C32A 109.3(11) . . ?
F19 C31 F21 110.7(9) . . ?
F19 C31 C30 110.9(6) . . ?
F20 C31 F19 108.7(9) . . ?
F20 C31 F21 107.4(10) . . ?
F20 C31 C30 110.4(6) . . ?
F21 C31 C30 108.8(9) . . ?
F19A C31A F21A 97.4(17) . . ?
F19A C31A C30 107.3(13) . . ?
F20A C31A F19A 107(2) . . ?
F20A C31A F21A 115.4(16) . . ?
F20A C31A C30 115.0(12) . . ?
F21A C31A C30 112.9(16) . . ?
F22 C32 F23 105.6(8) . . ?
F22 C32 C30 109.3(6) . . ?
F23 C32 C30 111.9(6) . . ?
F24 C32 F22 111.0(7) . . ?
F24 C32 F23 105.1(7) . . ?
F24 C32 C30 113.7(7) . . ?
F22A C32A F23A 101.4(18) . . ?
F22A C32A C30 112.9(15) . . ?
F23A C32A C30 108.9(18) . . ?
F24A C32A F22A 110.2(19) . . ?
F24A C32A F23A 116(2) . . ?
F24A C32A C30 107.5(14) . . ?
F25 C33 F26 108.8(7) . . ?
F25 C33 F27 105.5(7) . . ?
F25 C33 C30 116.7(7) . . ?
F26 C33 F27 100.2(7) . . ?
F26 C33 C30 113.5(5) . . ?
F27 C33 C30 110.6(6) . . ?
F25A C33A F27A 115.6(19) . . ?
F25A C33A C30 106.8(15) . . ?
F26A C33A F25A 120.4(18) . . ?
F26A C33A F27A 107.7(18) . . ?
F26A C33A C30 103.6(14) . . ?
F27A C33A C30 100.1(13) . . ?
O4 C34 C35 111.4(3) . . ?
O4 C34 C36 110.1(3) . . ?
O4 C34 C37 107.8(4) . . ?
C35 C34 C36 109.3(4) . . ?
C37 C34 C35 109.0(4) . . ?
C37 C34 C36 109.1(4) . . ?
F28 C35 C34 111.1(4) . . ?
F29 C35 F28 107.0(4) . . ?
F29 C35 C34 110.4(4) . . ?
F30 C35 F28 107.5(4) . . ?
F30 C35 F29 108.1(4) . . ?
F30 C35 C34 112.5(4) . . ?
F31 C36 F32 107.4(4) . . ?
F31 C36 C34 110.3(4) . . ?
F32 C36 C34 112.6(4) . . ?
F33 C36 F31 107.3(4) . . ?
F33 C36 F32 108.1(4) . . ?
F33 C36 C34 111.0(4) . . ?
F34 C37 F35 106.8(4) . . ?
F34 C37 F36 107.4(4) . . ?
F34 C37 C34 110.9(4) . . ?
F35 C37 C34 110.4(4) . . ?
F36 C37 F35 107.8(4) . . ?
F36 C37 C34 113.1(4) . . ?

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2240181'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_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 -, C23 H40 B N3 O P +'
_chemical_formula_sum            'C39 H40 Al B F36 N3 O5 P'
_chemical_formula_weight         1383.50
_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      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                   14.2923(11)
_cell_length_b                   27.525(3)
_cell_length_c                   14.8101(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.220(6)
_cell_angle_gamma                90
_cell_volume                     5810.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56692
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.06
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.220
_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    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0270
_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       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50956
_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         25.399
_diffrn_reflns_theta_min         2.186
_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                8106
_reflns_number_total             10678
_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    ?
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         10678
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.064
_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)+(0.1061P)²+29.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2643
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37A-F28A = C37A-F30A
 1.45 with sigma of 0.02
 C39A-F34A = C39A-F35A = C39A-F36A
 1.45 with sigma of 0.02
 C37A-C38A = C38A-C39A = C39A-C37A
 2.53 with sigma of 0.02
 C36-C37 = C36-C38 = C36-C39
 1.45 with sigma of 0.02
 F10-C29 = F10A-C29A = F11-C29 = F11A-C29A = F12-C29 = F12A-C29A
 1.33 with sigma of 0.02
 F16-C31 = F16A-C31A = F17-C31 = F17A-C31A = F18-C31 = F18A-C31A
 1.33 with sigma of 0.02
 C28-C29 = C28A-C29A = C28-C30 = C28A-C30A = C28-C31 = C28A-C31A
 1.45 with sigma of 0.02
 O3-C28 = O3A-C28A
 1.32 with sigma of 0.02
 O3-C29 = O3-C30 = O3-C31
 2.32 with sigma of 0.02
 C37-F28 = C37-F29 = C37-F30
 1.45 with sigma of 0.02
 C38-F31 = C38-F32 = C38-F33
 1.45 with sigma of 0.02
 C39-F34 = C39-F35 = C39-F36
 1.45 with sigma of 0.02
 C37-C38 = C38-C39 = C39-C37
 2.53 with sigma of 0.02
 C36-C37 = C36-C38 = C36-C39 = C36A-C37A = C36A-C38A = C36A-C39A
 1.54 with sigma of 0.02
 F13-C30 = F13A-C30A = F14-C30 = F14A-C30A = F15-C30 = F15A-C30A
 1.33 with sigma of 0.02
 O5-C37 = O5-C38 = O5-C39
 2.32 with sigma of 0.02
 O5A-C37A = O5A-C38A = O5A-C39A
 2.32 with sigma of 0.02
 O5B-C37B = O5B-C38B = O5B-C39B
 2.32 with sigma of 0.02
 F13A-F14A = F14A-F15A = F15A-F13A
 2.13 with sigma of 0.02
 F28A-F29A = F29A-F30A = F30A-F28A
 2.13 with sigma of 0.02
 F31A-F32A = F32A-F33A = F33A-F31A
 2.13 with sigma of 0.02
 F34A-F35A = F35A-F36A = F36A-F34A
 2.13 with sigma of 0.02
 F40B-F41B = F41B-F42B = F42B-F40B
 2.13 with sigma of 0.02
 F43B-F44B = F44B-F45B = F45B-F43B
 2.13 with sigma of 0.02
 F46B-F47B = F47B-F48B = F48B-F46B
 2.13 with sigma of 0.02
 C37B-F40B = C37B-F41B = C37B-F42B
 1.33 with sigma of 0.02
 C38B-F43B = C38B-F44B = C38B-F45B
 1.33 with sigma of 0.02
 C39B-F46B = C39B-F47B = C39B-F48B
 1.33 with sigma of 0.02
 O5-C36 = O5A-C36A = O5B-C36B
 1.32 with sigma of 0.02
 C29-C30 = C30-C31 = C31-C29 = C29A-C30A = C30A-C31A = C31A-C29A
 2.54 with sigma of 0.02
 C29B-C30B = C30B-C31B = C31B-C29B
 2.54 with sigma of 0.02
 O3B-C29B = O3B-C30B = O3B-C31B
 2.35 with sigma of 0.02
 O3A-C29A = O3A-C30A = O3A-C31A
 2.35 with sigma of 0.02
 F16-C31 \\sim F16A-C31A \\sim F18-C31 \\sim F17A-C31A \\sim F17-C31 \\sim
F18A-C31A
 with sigma of 0.02
 Al1-O2 \\sim Al1-O3 \\sim Al1-O3A \\sim Al1-O3B \\sim Al1-O4 \\sim Al1-O5
\\sim Al1-O5A
 with sigma of 0.02
 C36B-F45B \\sim C36B-F44B \\sim C36B-F43B \\sim C36B-F42B \\sim C36B-F41B
\\sim C36B-F40B
 with sigma of 0.01
 C28A-F10A \\sim C28A-F11A \\sim C28A-F12A \\sim C28A-F13A \\sim C28A-F14A
\\sim C28A-F15A
 with sigma of 0.01
 C28A-F16A \\sim C28A-F17A \\sim C28A-F18A
 with sigma of 0.01
 C29-F10 \\sim C29-F11 \\sim C29-F12 \\sim C29A-F10A \\sim C29A-F11A \\sim
C29A-F12A
 with sigma of 0.02
 C29-F10 \\sim C29-F11 \\sim C29-F12 \\sim C29B-F10B \\sim C29B-F11B \\sim
C29B-F12B
 with sigma of 0.02
 C30-F13 \\sim C30-F14 \\sim C30-F15 \\sim C30A-F13A \\sim C30A-F14A \\sim
C30A-F15A
 with sigma of 0.02
 C30-F13 \\sim C30-F14 \\sim C30-F15 \\sim C30B-F13B \\sim C30B-F14B \\sim
C30B-F15B
 with sigma of 0.02
 C31-F16 \\sim C31-F17 \\sim C31-F18 \\sim C31A-F16A \\sim C31A-F17A \\sim
C31A-F18A
 with sigma of 0.02
 C31-F16 \\sim C31-F17 \\sim C31-F18 \\sim C31B-F16B \\sim C31B-F17B \\sim
C31B-F18B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A \\sim O3B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F4 \\sim F5 \\sim F6: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
F30 \\sim F31 \\sim F32: within 3.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C28 \\sim C29 \\sim C30 \\sim C31: within 3.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 1*[Sof(F28)+Sof(F29)+Sof(F30)+Sof(F31)+Sof(F32)+Sof(F33)+Sof(F34)+Sof(F35)+
 Sof(F36)+Sof(O5)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)]+1*[Sof(F28A)+Sof(F29A)+
 Sof(F30A)+Sof(F31A)+Sof(F32A)+Sof(F33A)+Sof(F34A)+Sof(F35A)+Sof(F36A)+Sof(O5A)+
 Sof(C36A)+Sof(C37A)+Sof(C38A)+Sof(C39A)]+1*[Sof(F40B)+Sof(F41B)+Sof(F42B)+
 Sof(F43B)+Sof(F44B)+Sof(F45B)+Sof(F46B)+Sof(F47B)+Sof(F48B)+Sof(O5B)+Sof(C36B)+
 Sof(C37B)+Sof(C38B)+Sof(C39B)]=1 with esd of 0.0001
 1*[Sof(F10)+Sof(F11)+Sof(F12)+Sof(F13)+Sof(F14)+Sof(F15)+Sof(F16)+Sof(F17)+
 Sof(F18)+Sof(O3)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)]+1*[Sof(F10A)+Sof(F11A)+
 Sof(F12A)+Sof(F13A)+Sof(F14A)+Sof(F15A)+Sof(F16A)+Sof(F17A)+Sof(F18A)+Sof(O3A)+
 Sof(C28A)+Sof(C29A)+Sof(C30A)+Sof(C31A)]+1*[Sof(F10B)+Sof(F11B)+Sof(F12B)+
 Sof(F13B)+Sof(F14B)+Sof(F15B)+Sof(F16B)+Sof(F17B)+Sof(F18B)+Sof(O3B)+Sof(C28B)+
 Sof(C29B)+Sof(C30B)+Sof(C31B)]=1 with esd of 0.0001
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(O3)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(O5)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=FVAR(3)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(O5A)=Sof(C36A)=Sof(C37A)=Sof(C38A)=Sof(C39A)=FVAR(4)
 Sof(F40B)=Sof(F41B)=Sof(F42B)=Sof(F43B)=Sof(F44B)=Sof(F45B)=Sof(F46B)=
 Sof(F47B)=Sof(F48B)=Sof(O5B)=Sof(C36B)=Sof(C37B)=Sof(C38B)=Sof(C39B)=FVAR(5)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(O3A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=FVAR(6)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=
 Sof(F17B)=Sof(F18B)=Sof(O3B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=FVAR(7)
 Fixed Uiso: F15A(0.05) F34A(0.089) F48B(0.11449)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F),
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C19A(H19D,H19E,
 H19F), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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 0.77862(8) 0.52836(4) 0.36416(7) 0.0248(3) Uani 1 1 d . . . . .
O1 O 0.8722(3) 0.53978(13) 0.5229(2) 0.0467(10) Uani 1 1 d . . . . .
N1 N 0.8488(2) 0.61239(13) 0.4485(2) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.8067(3) 0.61272(14) 0.2804(2) 0.0304(8) Uani 1 1 d . . . . .
N3 N 0.7738(3) 0.68528(14) 0.3686(2) 0.0285(8) Uani 1 1 d . . . . .
C1 C 0.8419(3) 0.56356(17) 0.4581(3) 0.0285(9) Uani 1 1 d . . . . .
C2 C 0.7927(3) 0.56835(18) 0.2640(3) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.7869(5) 0.5479(2) 0.1695(3) 0.0515(15) Uani 1 1 d . . . . .
H3A H 0.840697 0.526512 0.162531 0.077 Uiso 1 1 calc GR . . . .
H3B H 0.787712 0.574589 0.125721 0.077 Uiso 1 1 calc GR . . . .
H3C H 0.728642 0.529383 0.158753 0.077 Uiso 1 1 calc GR . . . .
C4 C 0.9078(3) 0.63702(16) 0.5188(3) 0.0282(9) Uani 1 1 d . . . . .
C5 C 0.9842(3) 0.66310(18) 0.4944(3) 0.0355(11) Uani 1 1 d . . . . .
H5 H 0.997148 0.665278 0.432573 0.043 Uiso 1 1 calc R . . . .
C6 C 1.0423(4) 0.68621(18) 0.5603(4) 0.0444(13) Uani 1 1 d . . . . .
H6 H 1.094818 0.704446 0.543862 0.053 Uiso 1 1 calc R . . . .
C7 C 1.0229(4) 0.68244(19) 0.6505(4) 0.0473(14) Uani 1 1 d . . . . .
H7 H 1.062790 0.697774 0.696028 0.057 Uiso 1 1 calc R . . . .
C8 C 0.9457(4) 0.65645(18) 0.6742(3) 0.0415(13) Uani 1 1 d . . . . .
H8 H 0.932540 0.654390 0.735979 0.050 Uiso 1 1 calc R . . . .
C9 C 0.8876(4) 0.63348(17) 0.6091(3) 0.0344(11) Uani 1 1 d . . . . .
H9 H 0.834726 0.615533 0.625639 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7467(3) 0.70932(18) 0.4528(3) 0.0329(10) Uani 1 1 d . . . . .
H10 H 0.759673 0.685772 0.503591 0.039 Uiso 1 1 calc R . . . .
C11 C 0.6415(4) 0.7205(2) 0.4472(4) 0.0443(13) Uani 1 1 d . . . . .
H11A H 0.626689 0.744549 0.399453 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.624445 0.733579 0.505388 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.605977 0.690669 0.433362 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.8045(4) 0.7545(2) 0.4755(3) 0.0434(12) Uani 1 1 d . . . . .
H12A H 0.871316 0.746229 0.479304 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.787867 0.767577 0.533810 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.791487 0.778987 0.428168 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.7576(4) 0.71580(19) 0.2852(3) 0.0367(11) Uani 1 1 d . . . . .
H13 H 0.736721 0.748420 0.305640 0.044 Uiso 1 1 calc R . . . .
C14 C 0.8492(4) 0.7237(2) 0.2419(4) 0.0465(13) Uani 1 1 d . . . . .
H14A H 0.896214 0.736758 0.286989 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.839326 0.746800 0.191678 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.871390 0.692714 0.218855 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.6793(4) 0.6964(2) 0.2192(4) 0.0461(13) Uani 1 1 d . . . . .
H15A H 0.699221 0.665738 0.193110 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.665707 0.720173 0.170702 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.622795 0.690965 0.251464 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.6540(3) 0.5265(2) 0.3913(4) 0.0405(12) Uani 1 1 d . . . . .
C17 C 0.6184(11) 0.5773(7) 0.397(2) 0.088(7) Uani 0.68(3) 1 d . . P A 1
H17A H 0.658723 0.595513 0.441565 0.132 Uiso 0.68(3) 1 calc GR . P A 1
H17B H 0.554126 0.576753 0.416053 0.132 Uiso 0.68(3) 1 calc GR . P A 1
H17C H 0.619054 0.592908 0.337777 0.132 Uiso 0.68(3) 1 calc GR . P A 1
C17A C 0.606(3) 0.5761(15) 0.366(2) 0.045(7) Uiso 0.32(3) 1 d . . P A 2
H17D H 0.541674 0.576047 0.384109 0.067 Uiso 0.32(3) 1 calc GR . P A 2
H17E H 0.605051 0.580860 0.299864 0.067 Uiso 0.32(3) 1 calc GR . P A 2
H17F H 0.641471 0.602541 0.396386 0.067 Uiso 0.32(3) 1 calc GR . P A 2
C18 C 0.6461(9) 0.4971(11) 0.4753(15) 0.109(9) Uani 0.68(3) 1 d . . P A 1
H18A H 0.665015 0.463511 0.464319 0.164 Uiso 0.68(3) 1 calc GR . P A 1
H18B H 0.581003 0.497579 0.491967 0.164 Uiso 0.68(3) 1 calc GR . P A 1
H18C H 0.687100 0.510935 0.524675 0.164 Uiso 0.68(3) 1 calc GR . P A 1
C18A C 0.6525(15) 0.5243(8) 0.4982(14) 0.038(5) Uiso 0.32(3) 1 d . . P A 2
H18D H 0.689309 0.496329 0.521381 0.056 Uiso 0.32(3) 1 calc GR . P A 2
H18E H 0.587662 0.521022 0.514622 0.056 Uiso 0.32(3) 1 calc GR . P A 2
H18F H 0.679764 0.554222 0.524614 0.056 Uiso 0.32(3) 1 calc GR . P A 2
C19 C 0.5982(8) 0.5010(9) 0.3100(17) 0.102(7) Uani 0.68(3) 1 d . . P A 1
H19A H 0.615052 0.515700 0.253173 0.153 Uiso 0.68(3) 1 calc GR . P A 1
H19B H 0.530751 0.504970 0.315715 0.153 Uiso 0.68(3) 1 calc GR . P A 1
H19C H 0.613770 0.466319 0.310111 0.153 Uiso 0.68(3) 1 calc GR . P A 1
C19A C 0.602(2) 0.4873(10) 0.3480(17) 0.046(6) Uiso 0.32(3) 1 d . . P A 2
H19D H 0.608062 0.488804 0.282501 0.069 Uiso 0.32(3) 1 calc GR . P A 2
H19E H 0.536049 0.489993 0.360261 0.069 Uiso 0.32(3) 1 calc GR . P A 2
H19F H 0.627391 0.456280 0.371490 0.069 Uiso 0.32(3) 1 calc GR . P A 2
C20 C 0.8425(4) 0.46948(18) 0.3582(3) 0.0362(11) Uani 1 1 d . . . . .
C21 C 0.9428(4) 0.4838(3) 0.3405(5) 0.0603(17) Uani 1 1 d . . . . .
H21A H 0.942139 0.503131 0.284918 0.090 Uiso 1 1 calc GR . . . .
H21B H 0.980354 0.454399 0.333685 0.090 Uiso 1 1 calc GR . . . .
H21C H 0.970160 0.502968 0.391545 0.090 Uiso 1 1 calc GR . . . .
C22 C 0.7993(5) 0.4377(2) 0.2804(4) 0.0539(15) Uani 1 1 d . . . . .
H22A H 0.737926 0.425733 0.295884 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.840763 0.410123 0.270952 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.791638 0.457103 0.224832 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.8425(6) 0.4397(2) 0.4450(4) 0.0608(18) Uani 1 1 d . . . . .
H23A H 0.871217 0.458626 0.495733 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.878385 0.409712 0.438235 0.091 Uiso 1 1 calc GR . . . .
H23C H 0.777765 0.431477 0.456829 0.091 Uiso 1 1 calc GR . . . .
B1 B 0.8084(3) 0.63870(19) 0.3664(3) 0.0264(10) Uani 1 1 d . . . . .
Al1 Al 0.26219(9) 0.60956(5) 0.11550(9) 0.0265(3) Uani 1 1 d D . . . .
F1 F 0.1625(3) 0.46624(17) 0.0539(3) 0.0868(14) Uani 1 1 d . . . . .
F2 F 0.2680(6) 0.4241(2) 0.1276(5) 0.166(4) Uani 1 1 d . . . . .
F3 F 0.3066(4) 0.4796(3) 0.0354(4) 0.144(3) Uani 1 1 d . . . . .
F4 F 0.3522(5) 0.46244(19) 0.2775(5) 0.152(3) Uani 1 1 d . U . . .
F5 F 0.4164(4) 0.5038(3) 0.1723(4) 0.146(3) Uani 1 1 d . U . . .
F6 F 0.3602(3) 0.53578(18) 0.2889(3) 0.0928(15) Uani 1 1 d . U . . .
F7 F 0.1609(6) 0.4527(3) 0.2536(5) 0.161(3) Uani 1 1 d . . . . .
F8 F 0.0915(3) 0.5084(3) 0.1887(4) 0.130(3) Uani 1 1 d . . . . .
F9 F 0.1844(5) 0.5237(3) 0.3089(3) 0.129(2) Uani 1 1 d . . . . .
F10 F 0.3595(5) 0.6251(3) -0.1486(4) 0.082(2) Uani 0.666(3) 1 d D . P B 1
F10A F 0.4365(13) 0.5889(6) -0.1369(9) 0.014(4) Uiso 0.127(3) 1 d D . P B 2
F10B F 0.5462(15) 0.6118(9) 0.1165(15) 0.053(6) Uiso 0.207(3) 1 d D . P B 3
F11 F 0.4984(7) 0.6009(4) -0.1338(5) 0.106(3) Uani 0.666(3) 1 d D . P B 1
F11A F 0.3147(16) 0.6271(9) -0.1134(16) 0.041(6) Uiso 0.127(3) 1 d D . P B 2
F11B F 0.5775(15) 0.6278(8) -0.0256(14) 0.064(6) Uiso 0.207(3) 1 d D . P B 3
F12 F 0.3868(6) 0.5542(2) -0.0989(5) 0.087(2) Uani 0.666(3) 1 d D . P B 1
F12A F 0.3552(15) 0.5480(6) -0.0548(12) 0.015(4) Uiso 0.127(3) 1 d D . P B 2
F12B F 0.5196(19) 0.6849(8) 0.068(2) 0.070(8) Uiso 0.207(3) 1 d D . P B 3
F13 F 0.5221(6) 0.5542(2) 0.0354(6) 0.088(2) Uani 0.666(3) 1 d D . P B 1
F13A F 0.4744(12) 0.5428(5) 0.0793(11) 0.022(4) Uiso 0.127(3) 1 d D . P B 2
F13B F 0.4732(19) 0.5459(9) -0.0047(19) 0.093(8) Uiso 0.207(3) 1 d D . P B 3
F14 F 0.5084(7) 0.6081(3) 0.1429(4) 0.078(2) Uani 0.666(3) 1 d D . P B 1
F14A F 0.5809(11) 0.5970(7) 0.0674(14) 0.032(5) Uiso 0.127(3) 1 d D . P B 2
F14B F 0.4873(11) 0.5734(6) -0.1059(11) 0.046(4) Uiso 0.207(3) 1 d D . P B 3
F15 F 0.5916(4) 0.6242(4) 0.0251(7) 0.099(3) Uani 0.666(3) 1 d D . P B 1
F15A F 0.5197(14) 0.5560(7) -0.0468(12) 0.050 Uiso 0.127(3) 1 d D . P B 2
F15B F 0.3304(9) 0.5637(6) -0.0648(10) 0.029(3) Uiso 0.207(3) 1 d D . P B 3
F16 F 0.4765(16) 0.6952(4) 0.0734(8) 0.082(5) Uani 0.666(3) 1 d D . P B 1
F16A F 0.489(8) 0.6948(19) 0.060(3) 0.07(2) Uiso 0.127(3) 1 d D . P B 2
F16B F 0.3114(15) 0.6508(9) -0.1176(16) 0.074(6) Uiso 0.207(3) 1 d D . P B 3
F17 F 0.3444(5) 0.6980(3) -0.0166(5) 0.0638(19) Uani 0.666(3) 1 d D . P B 1
F17A F 0.5345(12) 0.6667(7) -0.0645(12) 0.023(4) Uiso 0.127(3) 1 d D . P B 2
F17B F 0.4521(14) 0.6874(9) -0.1084(14) 0.056(6) Uiso 0.207(3) 1 d D . P B 3
F18 F 0.4805(7) 0.6921(3) -0.0741(6) 0.085(3) Uani 0.666(3) 1 d D . P B 1
F18A F 0.3954(14) 0.6966(6) -0.0500(13) 0.017(4) Uiso 0.127(3) 1 d D . P B 2
F18B F 0.379(3) 0.7086(11) -0.018(3) 0.120(18) Uiso 0.207(3) 1 d D . P B 3
F19 F 0.1523(3) 0.56556(14) -0.0617(3) 0.0721(11) Uani 1 1 d . . . . .
F20 F 0.0321(3) 0.55318(13) 0.0147(3) 0.0678(10) Uani 1 1 d . . . . .
F21 F 0.0160(4) 0.58786(15) -0.1149(3) 0.0924(16) Uani 1 1 d . . . . .
F22 F 0.0091(4) 0.62167(16) 0.1394(3) 0.106(2) Uani 1 1 d . . . . .
F23 F -0.0776(3) 0.63867(18) 0.0187(5) 0.114(2) Uani 1 1 d . . . . .
F24 F 0.0061(3) 0.69410(14) 0.0848(3) 0.0731(12) Uani 1 1 d . . . . .
F25 F 0.1381(3) 0.71332(14) -0.0302(3) 0.0815(14) Uani 1 1 d . . . . .
F26 F 0.0143(4) 0.68826(16) -0.1047(3) 0.0918(15) Uani 1 1 d . . . . .
F27 F 0.1484(5) 0.65833(16) -0.1297(3) 0.111(2) Uani 1 1 d . . . . .
F28 F 0.2919(15) 0.7642(6) 0.2836(14) 0.111(9) Uani 0.418(3) 1 d D . P B 1
F28A F 0.2470(10) 0.7566(5) 0.3019(9) 0.046(4) Uiso 0.290(3) 1 d D . P B 2
F29 F 0.1491(7) 0.7149(5) 0.2126(8) 0.091(4) Uani 0.418(3) 1 d D . P B 1
F29A F 0.1325(12) 0.7120(7) 0.2859(13) 0.093(6) Uiso 0.290(3) 1 d D . P B 2
F30 F 0.2969(10) 0.7357(6) 0.1533(7) 0.093(4) Uani 0.418(3) 1 d D U P B 1
F30A F 0.2152(13) 0.7259(5) 0.1713(8) 0.065(4) Uiso 0.290(3) 1 d D . P B 2
F31 F 0.4331(7) 0.7208(4) 0.2689(7) 0.072(3) Uani 0.418(3) 1 d D U P B 1
F31A F 0.4073(11) 0.7090(5) 0.2218(10) 0.067(4) Uiso 0.290(3) 1 d D . P B 2
F32 F 0.4249(12) 0.6407(5) 0.3472(11) 0.099(5) Uani 0.418(3) 1 d D U P B 1
F32A F 0.4346(10) 0.6403(4) 0.2821(10) 0.063(3) Uiso 0.290(3) 1 d D . P B 2
F33 F 0.3820(8) 0.7081(4) 0.3982(7) 0.054(2) Uiso 0.418(3) 1 d D . P B 1
F33A F 0.4166(11) 0.7024(5) 0.3659(9) 0.070(4) Uiso 0.290(3) 1 d D . P B 2
F34 F 0.2734(11) 0.6218(5) 0.3923(10) 0.090(4) Uani 0.418(3) 1 d D . P B 1
F34A F 0.3123(16) 0.6185(8) 0.415(2) 0.089 Uiso 0.290(3) 1 d D . P B 2
F35 F 0.1796(13) 0.7007(6) 0.3758(11) 0.111(6) Uani 0.418(3) 1 d D . P B 1
F35A F 0.2492(12) 0.6896(5) 0.4358(11) 0.085(5) Uiso 0.290(3) 1 d D . P B 2
F36 F 0.1401(10) 0.6393(6) 0.2889(10) 0.101(5) Uiso 0.418(3) 1 d D . P B 1
F36A F 0.1663(8) 0.6314(4) 0.3731(9) 0.058(3) Uiso 0.290(3) 1 d D . P B 2
F40B F 0.2709(17) 0.7586(6) 0.2871(13) 0.042(4) Uiso 0.292(3) 1 d D . P B 3
F41B F 0.3883(12) 0.7323(8) 0.2235(17) 0.144(10) Uiso 0.292(3) 1 d D . P B 3
F42B F 0.2553(14) 0.7285(6) 0.1572(10) 0.059(4) Uiso 0.292(3) 1 d D . P B 3
F43B F 0.4420(9) 0.6563(6) 0.3268(11) 0.047(4) Uiso 0.292(3) 1 d D . P B 3
F44B F 0.3550(10) 0.6974(5) 0.4187(9) 0.067(4) Uiso 0.292(3) 1 d D . P B 3
F45B F 0.3353(15) 0.6221(6) 0.3966(14) 0.106(9) Uiso 0.292(3) 1 d D . P B 3
F46B F 0.1621(13) 0.6241(5) 0.3047(13) 0.081(5) Uiso 0.292(3) 1 d D . P B 3
F47B F 0.1894(14) 0.6823(6) 0.3953(10) 0.066(5) Uiso 0.292(3) 1 d D . P B 3
F48B F 0.1270(17) 0.6951(8) 0.2570(15) 0.114 Uiso 0.292(3) 1 d D . P B 3
O2 O 0.2431(4) 0.55010(16) 0.1375(3) 0.0736(15) Uani 1 1 d D . . . .
O3 O 0.3480(4) 0.6092(3) 0.0397(4) 0.0570(19) Uani 0.666(3) 1 d D U P B 1
O3A O 0.3720(11) 0.6184(9) 0.0810(13) 0.013(6) Uiso 0.127(3) 1 d D U P B 2
O3B O 0.3629(13) 0.6257(9) 0.0701(15) 0.054(9) Uiso 0.207(3) 1 d D U P B 3
O4 O 0.1650(3) 0.63370(18) 0.0613(4) 0.0751(15) Uani 1 1 d D . . . .
O5 O 0.3082(6) 0.6482(4) 0.1978(6) 0.038(2) Uani 0.418(3) 1 d D . P B 1
O5A O 0.2534(11) 0.6329(4) 0.2233(7) 0.037(4) Uiso 0.290(3) 1 d D . P B 2
O5B O 0.2886(14) 0.6332(5) 0.2247(10) 0.040(5) Uiso 0.292(3) 1 d D . P B 3
C24 C 0.2527(4) 0.50667(19) 0.1734(3) 0.0377(11) Uani 1 1 d . . . . .
C25 C 0.2478(6) 0.4676(3) 0.0955(6) 0.079(2) Uani 1 1 d . . . . .
C26 C 0.3460(5) 0.5012(3) 0.2296(6) 0.076(2) Uani 1 1 d . . . . .
C27 C 0.1703(5) 0.4977(3) 0.2316(5) 0.072(2) Uani 1 1 d . . . . .
C28 C 0.4262(10) 0.6229(6) 0.0005(10) 0.051(3) Uani 0.666(3) 1 d D U P B 1
C28A C 0.4268(9) 0.6175(7) 0.0116(10) 0.008(15) Uiso 0.127(3) 1 d D . P B 2
C28B C 0.417(3) 0.6237(13) 0.003(2) 0.006(7) Uiso 0.207(3) 1 d . . P B 3
C29 C 0.4169(6) 0.5992(3) -0.0938(6) 0.064(2) Uani 0.666(3) 1 d D U P B 1
C29A C 0.3723(12) 0.5949(6) -0.0744(11) 0.061(15) Uiso 0.127(3) 1 d D . P B 2
C29B C 0.5206(12) 0.6382(7) 0.0421(12) 0.070(9) Uiso 0.207(3) 1 d D . P B 3
C30 C 0.5140(6) 0.6015(3) 0.0535(6) 0.060(2) Uani 0.666(3) 1 d D U P B 1
C30A C 0.5033(10) 0.5792(6) 0.0303(11) 0.27(12) Uiso 0.127(3) 1 d D . P B 2
C30B C 0.4189(10) 0.5783(7) -0.0504(14) 0.057(8) Uiso 0.207(3) 1 d D . P B 3
C31 C 0.4317(6) 0.6786(3) -0.0046(5) 0.055(2) Uani 0.666(3) 1 d D U P B 1
C31A C 0.4621(11) 0.6668(6) -0.0115(14) 0.020(8) Uiso 0.127(3) 1 d D . P B 2
C31B C 0.3842(12) 0.6678(7) -0.0648(13) 0.044(6) Uiso 0.207(3) 1 d D . P B 3
C32 C 0.0870(3) 0.63413(18) 0.0071(3) 0.0317(10) Uani 1 1 d . . . . .
C33 C 0.0701(5) 0.5843(2) -0.0402(4) 0.0546(15) Uani 1 1 d . . . . .
C34 C 0.0048(5) 0.6473(2) 0.0635(5) 0.0602(17) Uani 1 1 d . . . . .
C35 C 0.0954(5) 0.6745(2) -0.0659(4) 0.0579(17) Uani 1 1 d . . . . .
C36 C 0.2901(8) 0.6788(5) 0.2672(9) 0.038(7) Uiso 0.418(3) 1 d D . P B 1
C36A C 0.2778(9) 0.6663(5) 0.2847(8) 0.012(5) Uiso 0.290(3) 1 d D . P B 2
C36B C 0.2862(16) 0.6739(6) 0.2768(9) 0.07(2) Uiso 0.292(3) 1 d D . P B 3
C37 C 0.2491(9) 0.7256(4) 0.2305(10) 0.064(4) Uiso 0.418(3) 1 d D . P B 1
C37A C 0.2178(17) 0.7121(5) 0.2606(12) 0.074(7) Uiso 0.290(3) 1 d D . P B 2
C37B C 0.3023(12) 0.7193(5) 0.2378(11) 0.052(5) Uiso 0.292(3) 1 d D . P B 3
C38 C 0.3872(7) 0.6856(4) 0.3121(8) 0.042(3) Uani 0.418(3) 1 d D . P B 1
C38A C 0.3827(13) 0.6778(14) 0.279(3) 0.27(5) Uiso 0.290(3) 1 d D . P B 2
C38B C 0.3558(13) 0.6617(6) 0.3581(11) 0.064(7) Uani 0.292(3) 1 d D . P B 3
C39 C 0.2255(10) 0.6568(5) 0.3329(10) 0.088(6) Uiso 0.418(3) 1 d D . P B 1
C39A C 0.2552(12) 0.6498(7) 0.3768(9) 0.073(8) Uiso 0.290(3) 1 d D . P B 2
C39B C 0.1844(14) 0.6726(6) 0.3106(12) 0.061(6) Uiso 0.292(3) 1 d D . P B 3


_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 1.873(4) . ?
P1 C2 1.870(5) . ?
P1 C16 1.856(5) . ?
P1 C20 1.866(5) . ?
O1 C1 1.215(6) . ?
N1 C1 1.356(6) . ?
N1 C4 1.458(5) . ?
N1 B1 1.494(6) . ?
N2 C2 1.258(6) . ?
N2 B1 1.460(6) . ?
N3 C10 1.487(6) . ?
N3 C13 1.498(6) . ?
N3 B1 1.375(7) . ?
C2 C3 1.505(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.376(7) . ?
C4 C9 1.393(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(7) . ?
C9 H9 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.532(7) . ?
C10 C12 1.517(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.516(8) . ?
C13 C15 1.527(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.493(19) . ?
C16 C17A 1.56(4) . ?
C16 C18 1.495(14) . ?
C16 C18A 1.59(2) . ?
C16 C19 1.560(15) . ?
C16 C19A 1.43(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C21 1.527(8) . ?
C20 C22 1.539(7) . ?
C20 C23 1.526(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Al1 O2 1.694(4) . ?
Al1 O3 1.723(5) . ?
Al1 O3A 1.704(12) . ?
Al1 O3B 1.692(12) . ?
Al1 O4 1.688(4) . ?
Al1 O5 1.711(7) . ?
Al1 O5A 1.733(9) . ?
Al1 O5B 1.759(13) . ?
F1 C25 1.326(8) . ?
F2 C25 1.314(10) . ?
F3 C25 1.311(11) . ?
F4 C26 1.280(11) . ?
F5 C26 1.366(10) . ?
F6 C26 1.302(9) . ?
F7 C27 1.292(10) . ?
F8 C27 1.286(9) . ?
F9 C27 1.353(9) . ?
F10 C29 1.321(9) . ?
F10A C29A 1.360(12) . ?
F10B C29B 1.348(15) . ?
F11 C29 1.345(9) . ?
F11A C29A 1.316(12) . ?
F11B C29B 1.367(14) . ?
F12 C29 1.311(8) . ?
F12A C29A 1.349(12) . ?
F12B C29B 1.342(15) . ?
F13 C30 1.337(9) . ?
F13A C30A 1.321(11) . ?
F13B F14B 1.70(3) . ?
F13B C30B 1.333(15) . ?
F14 C30 1.345(9) . ?
F14A C30A 1.297(11) . ?
F14B C30B 1.330(14) . ?
F15 C30 1.367(9) . ?
F15A C30A 1.344(12) . ?
F15B C30B 1.329(13) . ?
F16 C31 1.358(10) . ?
F16A C31A 1.337(13) . ?
F16B C31B 1.339(14) . ?
F17 C31 1.357(9) . ?
F17A C31A 1.343(12) . ?
F17B C31B 1.320(14) . ?
F18 C31 1.338(8) . ?
F18A C31A 1.352(12) . ?
F18B C31B 1.329(16) . ?
F19 C33 1.341(8) . ?
F20 C33 1.326(7) . ?
F21 C33 1.306(7) . ?
F22 C34 1.325(8) . ?
F23 C34 1.330(9) . ?
F24 C34 1.327(8) . ?
F25 C35 1.321(7) . ?
F26 C35 1.311(9) . ?
F27 C35 1.331(7) . ?
F28 C37 1.430(15) . ?
F28A C37A 1.418(16) . ?
F29 C37 1.465(14) . ?
F29A C37A 1.30(3) . ?
F30 C37 1.403(14) . ?
F30A C37A 1.374(16) . ?
F31 C38 1.358(13) . ?
F31A C38A 1.27(4) . ?
F32 C38 1.428(13) . ?
F32A C38A 1.27(4) . ?
F33 C38 1.426(13) . ?
F33A C38A 1.50(4) . ?
F34 C39 1.444(15) . ?
F34A C39A 1.291(17) . ?
F35 C39 1.536(15) . ?
F35A C39A 1.406(16) . ?
F36 C39 1.426(15) . ?
F36A C39A 1.365(17) . ?
F40B C37B 1.398(16) . ?
F41B C37B 1.313(16) . ?
F42B C37B 1.351(16) . ?
F43B C38B 1.356(18) . ?
F44B C38B 1.330(14) . ?
F45B C38B 1.275(17) . ?
F46B C39B 1.376(17) . ?
F47B C39B 1.280(16) . ?
F48B C39B 1.259(17) . ?
O2 C24 1.312(7) . ?
O3 C28 1.351(14) . ?
O3A C28A 1.338(14) . ?
O3B C28B 1.30(3) . ?
O4 C32 1.326(6) . ?
O5 C36 1.369(12) . ?
O5A C36A 1.323(13) . ?
O5B C36B 1.361(16) . ?
C24 C25 1.574(9) . ?
C24 C26 1.527(9) . ?
C24 C27 1.529(8) . ?
C28 C29 1.539(15) . ?
C28 C30 1.547(15) . ?
C28 C31 1.537(15) . ?
C28A C29A 1.572(15) . ?
C28A C30A 1.531(14) . ?
C28A C31A 1.495(15) . ?
C28B C29B 1.60(4) . ?
C28B C30B 1.48(4) . ?
C28B C31B 1.62(5) . ?
C32 C33 1.551(8) . ?
C32 C34 1.534(8) . ?
C32 C35 1.561(8) . ?
C36 C37 1.499(12) . ?
C36 C38 1.507(11) . ?
C36 C39 1.515(12) . ?
C36A C37A 1.552(15) . ?
C36A C38A 1.540(16) . ?
C36A C39A 1.495(15) . ?
C36B C37B 1.40(2) . ?
C36B C38B 1.54(2) . ?
C36B C39B 1.57(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
C2 P1 C1 102.2(2) . . ?
C16 P1 C1 105.8(2) . . ?
C16 P1 C2 110.4(2) . . ?
C16 P1 C20 117.8(2) . . ?
C20 P1 C1 105.9(2) . . ?
C20 P1 C2 113.1(2) . . ?
C1 N1 C4 115.4(3) . . ?
C1 N1 B1 122.6(4) . . ?
C4 N1 B1 121.6(4) . . ?
C2 N2 B1 129.5(4) . . ?
C10 N3 C13 114.0(4) . . ?
B1 N3 C10 123.4(4) . . ?
B1 N3 C13 122.5(4) . . ?
O1 C1 P1 115.6(4) . . ?
O1 C1 N1 126.3(4) . . ?
N1 C1 P1 118.0(3) . . ?
N2 C2 P1 116.3(3) . . ?
N2 C2 C3 122.6(4) . . ?
C3 C2 P1 121.1(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 119.0(4) . . ?
C5 C4 C9 120.8(4) . . ?
C9 C4 N1 120.2(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 120.6 . . ?
C8 C9 C4 118.8(5) . . ?
C8 C9 H9 120.6 . . ?
N3 C10 H10 107.3 . . ?
N3 C10 C11 111.1(4) . . ?
N3 C10 C12 112.4(4) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 111.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13 106.6 . . ?
N3 C13 C14 110.1(4) . . ?
N3 C13 C15 113.2(4) . . ?
C14 C13 H13 106.6 . . ?
C14 C13 C15 113.2(4) . . ?
C15 C13 H13 106.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 108.8(7) . . ?
C17 C16 C18 114.3(12) . . ?
C17 C16 C19 108.0(11) . . ?
C17A C16 P1 109.4(16) . . ?
C17A C16 C18A 103.8(15) . . ?
C18 C16 P1 109.1(5) . . ?
C18 C16 C19 109.5(12) . . ?
C18A C16 P1 107.5(8) . . ?
C19 C16 P1 106.8(7) . . ?
C19A C16 P1 113.3(12) . . ?
C19A C16 C17A 110.3(17) . . ?
C19A C16 C18A 112.0(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 P1 104.7(4) . . ?
C21 C20 C22 110.4(5) . . ?
C22 C20 P1 111.0(4) . . ?
C23 C20 P1 113.4(4) . . ?
C23 C20 C21 110.0(5) . . ?
C23 C20 C22 107.5(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 B1 N1 117.0(4) . . ?
N3 B1 N1 123.4(4) . . ?
N3 B1 N2 119.6(4) . . ?
O2 Al1 O3 104.6(3) . . ?
O2 Al1 O3A 111.1(9) . . ?
O2 Al1 O5 121.5(4) . . ?
O2 Al1 O5A 99.0(5) . . ?
O2 Al1 O5B 102.0(5) . . ?
O3A Al1 O5A 110.7(9) . . ?
O3B Al1 O2 118.9(9) . . ?
O3B Al1 O5B 97.9(10) . . ?
O4 Al1 O2 109.4(3) . . ?
O4 Al1 O3 107.0(3) . . ?
O4 Al1 O3A 123.0(8) . . ?
O4 Al1 O3B 113.7(9) . . ?
O4 Al1 O5 110.7(4) . . ?
O4 Al1 O5A 100.3(5) . . ?
O4 Al1 O5B 113.9(6) . . ?
O5 Al1 O3 102.3(4) . . ?
C30B F13B F14B 50.1(10) . . ?
C30B F14B F13B 50.3(10) . . ?
C24 O2 Al1 160.8(4) . . ?
C28 O3 Al1 158.4(9) . . ?
C28A O3A Al1 146.3(16) . . ?
C28B O3B Al1 149(2) . . ?
C32 O4 Al1 156.5(4) . . ?
C36 O5 Al1 146.4(8) . . ?
C36A O5A Al1 149.0(12) . . ?
C36B O5B Al1 144.4(12) . . ?
O2 C24 C25 109.1(5) . . ?
O2 C24 C26 111.9(6) . . ?
O2 C24 C27 108.3(5) . . ?
C26 C24 C25 108.7(5) . . ?
C26 C24 C27 110.8(5) . . ?
C27 C24 C25 108.0(6) . . ?
F1 C25 C24 110.5(6) . . ?
F2 C25 F1 108.2(8) . . ?
F2 C25 C24 111.1(6) . . ?
F3 C25 F1 107.8(7) . . ?
F3 C25 F2 109.8(8) . . ?
F3 C25 C24 109.3(7) . . ?
F4 C26 F5 111.4(8) . . ?
F4 C26 F6 103.5(7) . . ?
F4 C26 C24 114.0(7) . . ?
F5 C26 C24 108.1(6) . . ?
F6 C26 F5 107.2(7) . . ?
F6 C26 C24 112.5(6) . . ?
F7 C27 F9 107.8(7) . . ?
F7 C27 C24 113.3(7) . . ?
F8 C27 F7 104.0(8) . . ?
F8 C27 F9 111.6(8) . . ?
F8 C27 C24 111.6(6) . . ?
F9 C27 C24 108.6(6) . . ?
O3 C28 C29 104.6(10) . . ?
O3 C28 C30 110.0(11) . . ?
O3 C28 C31 110.3(11) . . ?
C29 C28 C30 108.1(10) . . ?
C31 C28 C29 112.4(10) . . ?
C31 C28 C30 111.2(10) . . ?
O3A C28A C29A 110.3(12) . . ?
O3A C28A C30A 108.9(12) . . ?
O3A C28A C31A 112.7(13) . . ?
C30A C28A C29A 100.2(10) . . ?
C31A C28A C29A 109.3(10) . . ?
C31A C28A C30A 114.7(9) . . ?
O3B C28B C29B 107(2) . . ?
O3B C28B C30B 119(3) . . ?
O3B C28B C31B 106(3) . . ?
C29B C28B C31B 105(2) . . ?
C30B C28B C29B 110(3) . . ?
C30B C28B C31B 109(2) . . ?
F10 C29 F11 103.3(8) . . ?
F10 C29 C28 109.6(8) . . ?
F11 C29 C28 111.4(8) . . ?
F12 C29 F10 106.8(7) . . ?
F12 C29 F11 107.4(9) . . ?
F12 C29 C28 117.3(9) . . ?
F10A C29A C28A 106.3(10) . . ?
F11A C29A F10A 102.4(19) . . ?
F11A C29A F12A 128(2) . . ?
F11A C29A C28A 110.1(11) . . ?
F12A C29A F10A 99.9(17) . . ?
F12A C29A C28A 107.0(10) . . ?
F10B C29B F11B 110.2(19) . . ?
F10B C29B C28B 111(2) . . ?
F11B C29B C28B 105.4(18) . . ?
F12B C29B F10B 107(2) . . ?
F12B C29B F11B 116(2) . . ?
F12B C29B C28B 108(2) . . ?
F13 C30 F14 110.0(8) . . ?
F13 C30 F15 107.4(8) . . ?
F13 C30 C28 110.4(8) . . ?
F14 C30 F15 110.5(9) . . ?
F14 C30 C28 110.1(8) . . ?
F15 C30 C28 108.4(8) . . ?
F13A C30A F15A 100.8(13) . . ?
F13A C30A C28A 112.0(10) . . ?
F14A C30A F13A 110.3(13) . . ?
F14A C30A F15A 110.0(14) . . ?
F14A C30A C28A 113.2(10) . . ?
F15A C30A C28A 109.9(10) . . ?
F13B C30B C28B 109(2) . . ?
F14B C30B F13B 79.6(17) . . ?
F14B C30B C28B 117.3(18) . . ?
F15B C30B F13B 113(2) . . ?
F15B C30B F14B 127.2(18) . . ?
F15B C30B C28B 106.5(18) . . ?
F16 C31 C28 108.4(9) . . ?
F17 C31 F16 110.5(12) . . ?
F17 C31 C28 110.4(8) . . ?
F18 C31 F16 108.8(10) . . ?
F18 C31 F17 108.4(8) . . ?
F18 C31 C28 110.3(8) . . ?
F16A C31A F17A 106(5) . . ?
F16A C31A F18A 98(5) . . ?
F16A C31A C28A 115.2(15) . . ?
F17A C31A F18A 107.7(18) . . ?
F17A C31A C28A 114.8(12) . . ?
F18A C31A C28A 114.0(12) . . ?
F16B C31B C28B 106.0(19) . . ?
F17B C31B F16B 115(2) . . ?
F17B C31B F18B 89(3) . . ?
F17B C31B C28B 115(2) . . ?
F18B C31B F16B 122(3) . . ?
F18B C31B C28B 109(3) . . ?
O4 C32 C33 111.2(4) . . ?
O4 C32 C34 108.4(5) . . ?
O4 C32 C35 108.8(5) . . ?
C33 C32 C35 109.6(4) . . ?
C34 C32 C33 110.8(5) . . ?
C34 C32 C35 108.0(4) . . ?
F19 C33 C32 109.7(5) . . ?
F20 C33 F19 107.6(5) . . ?
F20 C33 C32 110.6(5) . . ?
F21 C33 F19 107.7(6) . . ?
F21 C33 F20 108.9(5) . . ?
F21 C33 C32 112.2(5) . . ?
F22 C34 F23 108.2(6) . . ?
F22 C34 F24 108.4(6) . . ?
F22 C34 C32 110.3(5) . . ?
F23 C34 C32 111.9(6) . . ?
F24 C34 F23 106.8(5) . . ?
F24 C34 C32 111.1(5) . . ?
F25 C35 F27 106.6(5) . . ?
F25 C35 C32 110.8(5) . . ?
F26 C35 F25 108.0(6) . . ?
F26 C35 F27 108.4(6) . . ?
F26 C35 C32 113.5(5) . . ?
F27 C35 C32 109.3(5) . . ?
O5 C36 C37 110.4(11) . . ?
O5 C36 C38 100.9(9) . . ?
O5 C36 C39 113.1(11) . . ?
C37 C36 C38 112.1(10) . . ?
C37 C36 C39 109.6(10) . . ?
C38 C36 C39 110.5(10) . . ?
O5A C36A C37A 107.1(10) . . ?
O5A C36A C38A 108.4(14) . . ?
O5A C36A C39A 110.6(12) . . ?
C38A C36A C37A 110.2(15) . . ?
C39A C36A C37A 107.7(11) . . ?
C39A C36A C38A 112.8(14) . . ?
O5B C36B C37B 119.1(13) . . ?
O5B C36B C38B 102.9(11) . . ?
O5B C36B C39B 103.0(17) . . ?
C37B C36B C38B 113.5(14) . . ?
C37B C36B C39B 109.5(12) . . ?
C38B C36B C39B 107.8(12) . . ?
F28 C37 F29 128.4(14) . . ?
F28 C37 C36 107.4(13) . . ?
F29 C37 C36 104.0(9) . . ?
F30 C37 F28 95.0(13) . . ?
F30 C37 F29 114.8(12) . . ?
F30 C37 C36 105.4(11) . . ?
F28A C37A C36A 117.6(15) . . ?
F29A C37A F28A 97.5(14) . . ?
F29A C37A F30A 108.5(17) . . ?
F29A C37A C36A 116.4(15) . . ?
F30A C37A F28A 99.5(12) . . ?
F30A C37A C36A 114.9(15) . . ?
F40B C37B C36B 114.0(13) . . ?
F41B C37B F40B 102.3(14) . . ?
F41B C37B F42B 102.5(15) . . ?
F41B C37B C36B 119.6(13) . . ?
F42B C37B F40B 99.1(13) . . ?
F42B C37B C36B 116.5(11) . . ?
F31 C38 F32 127.3(13) . . ?
F31 C38 F33 99.7(10) . . ?
F31 C38 C36 110.0(10) . . ?
F32 C38 C36 111.4(10) . . ?
F33 C38 F32 95.4(10) . . ?
F33 C38 C36 109.9(9) . . ?
F31A C38A F33A 100(2) . . ?
F31A C38A C36A 119(3) . . ?
F32A C38A F31A 112(2) . . ?
F32A C38A F33A 101(2) . . ?
F32A C38A C36A 114(2) . . ?
F33A C38A C36A 108(2) . . ?
F43B C38B C36B 107.8(11) . . ?
F44B C38B F43B 111.4(14) . . ?
F44B C38B C36B 109.2(13) . . ?
F45B C38B F43B 107.7(16) . . ?
F45B C38B F44B 108.4(15) . . ?
F45B C38B C36B 112.3(13) . . ?
F34 C39 F35 118.1(14) . . ?
F34 C39 C36 112.0(11) . . ?
F36 C39 F34 113.8(14) . . ?
F36 C39 F35 94.5(12) . . ?
F36 C39 C36 112.6(12) . . ?
C36 C39 F35 104.5(10) . . ?
F34A C39A F35A 108.1(15) . . ?
F34A C39A F36A 109.0(16) . . ?
F34A C39A C36A 116(2) . . ?
F35A C39A C36A 111.0(14) . . ?
F36A C39A F35A 102.4(13) . . ?
F36A C39A C36A 109.8(12) . . ?
F46B C39B C36B 102.5(14) . . ?
F47B C39B F46B 105.1(14) . . ?
F47B C39B C36B 108.7(17) . . ?
F48B C39B F46B 107.4(16) . . ?
F48B C39B F47B 120.1(17) . . ?
F48B C39B C36B 111.4(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.470 0.157 0.840 151.9 40.6 'C H2 Cl2'
2 0.470 0.343 0.340 151.9 40.6 'C H2 Cl2'
3 0.530 0.657 0.660 151.9 40.6 'C H2 Cl2'
4 0.530 0.843 0.160 151.9 40.7 'C H2 Cl2'

_olex2_submission_special_instructions 'No special instructions were received'


_vrf_PLAT220_6                   
;
PROBLEM: NonSolvent Resd 1 F Ueq(max)/Ueq(min) Range 10.0 Ratio
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio

RESPONSE: These warnings are due to strong disorder of the
alkoxy groups in the anion which is hard to model properly. This 
affects both F and O type of atoms. Atom types cannot be wrong. 
;

# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
