# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1975308'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H16 Al2 Cl24 F48 N2 O8'
_chemical_formula_weight         2589.41

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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   18.3924(18)
_cell_length_b                   11.3080(16)
_cell_length_c                   39.3507(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.605(3)
_cell_angle_gamma                90.00
_cell_volume                     8157.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      23.31

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64753
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16021
_reflns_number_gt                10868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.8800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16021
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.74219(6) 0.69038(10) 0.49476(3) 0.0314(3) Uani 1 1 d . . .
Al2 Al 0.01696(6) 0.78602(10) 0.27113(3) 0.0320(3) Uani 1 1 d . . .
C1 C 0.9115(2) 0.2623(4) 0.40534(10) 0.0371(10) Uani 1 1 d . . .
C2 C 0.8960(2) 0.2207(4) 0.37190(10) 0.0382(10) Uani 1 1 d . . .
H2 H 0.9298 0.2348 0.3553 0.046 Uiso 1 1 calc R . .
C3 C 0.8331(2) 0.1605(3) 0.36278(10) 0.0346(9) Uani 1 1 d . . .
H3 H 0.8242 0.1313 0.3402 0.041 Uiso 1 1 calc R . .
C4 C 0.7815(2) 0.1415(4) 0.38669(10) 0.0377(10) Uani 1 1 d . . .
C5 C 0.7959(2) 0.1844(4) 0.41938(10) 0.0368(10) Uani 1 1 d . . .
H5 H 0.7609 0.1732 0.4356 0.044 Uiso 1 1 calc R . .
C6 C 0.8603(2) 0.2436(3) 0.42904(10) 0.0351(9) Uani 1 1 d . . .
H6 H 0.8695 0.2714 0.4518 0.042 Uiso 1 1 calc R . .
C7 C 0.7154(2) 0.0778(4) 0.37606(10) 0.0361(10) Uani 1 1 d . . .
C8 C 0.7116(2) -0.0008(3) 0.34841(10) 0.0341(9) Uani 1 1 d . . .
H8 H 0.7529 -0.0112 0.3357 0.041 Uiso 1 1 calc R . .
C9 C 0.6509(2) -0.0608(3) 0.33978(10) 0.0340(9) Uani 1 1 d . . .
H9 H 0.6499 -0.1134 0.3209 0.041 Uiso 1 1 calc R . .
C10 C 0.5872(2) -0.0491(4) 0.35789(10) 0.0359(10) Uani 1 1 d . . .
C11 C 0.5938(2) 0.0335(4) 0.38590(10) 0.0377(10) Uani 1 1 d . . .
H11 H 0.5528 0.0459 0.3987 0.045 Uiso 1 1 calc R . .
C12 C 0.6547(2) 0.0929(4) 0.39451(10) 0.0359(10) Uani 1 1 d . . .
H12 H 0.6569 0.1459 0.4133 0.043 Uiso 1 1 calc R . .
C13 C 0.5199(2) -0.1178(4) 0.34960(10) 0.0340(9) Uani 1 1 d . . .
C14 C 0.5154(2) -0.2036(3) 0.32268(10) 0.0334(9) Uani 1 1 d . . .
H14 H 0.5574 -0.2203 0.3110 0.040 Uiso 1 1 calc R . .
C15 C 0.4527(2) -0.2607(4) 0.31373(10) 0.0349(9) Uani 1 1 d . . .
H15 H 0.4507 -0.3158 0.2954 0.042 Uiso 1 1 calc R . .
C16 C 0.3913(2) -0.2404(3) 0.33077(10) 0.0336(9) Uani 1 1 d . . .
C17 C 0.3932(2) -0.1568(4) 0.35698(10) 0.0394(10) Uani 1 1 d . . .
H17 H 0.3506 -0.1399 0.3683 0.047 Uiso 1 1 calc R . .
C18 C 0.4554(2) -0.1017(4) 0.36579(10) 0.0378(10) Uani 1 1 d . . .
H18 H 0.4565 -0.0477 0.3843 0.045 Uiso 1 1 calc R . .
C19 C 0.8780(2) 0.7389(3) 0.45931(9) 0.0322(9) Uani 1 1 d . . .
C20 C 0.9523(2) 0.7679(3) 0.47826(10) 0.0342(9) Uani 1 1 d . . .
C21 C 0.8778(2) 0.6191(4) 0.44062(10) 0.0365(10) Uani 1 1 d . . .
C22 C 0.8562(2) 0.8339(4) 0.43188(10) 0.0376(10) Uani 1 1 d . . .
C23 C 0.7818(2) 0.5428(3) 0.55659(10) 0.0317(9) Uani 1 1 d . . .
C24 C 0.7184(2) 0.4929(3) 0.57654(10) 0.0332(9) Uani 1 1 d . . .
C25 C 0.82128(19) 0.6439(3) 0.57692(9) 0.0302(9) Uani 1 1 d . . .
C26 C 0.8378(2) 0.4422(4) 0.55205(10) 0.0347(9) Uani 1 1 d . . .
C27 C 0.68379(19) 0.9232(3) 0.51574(9) 0.0299(9) Uani 1 1 d . . .
C28 C 0.6303(2) 0.9428(3) 0.54277(10) 0.0353(9) Uani 1 1 d . . .
C29 C 0.6462(2) 0.9627(3) 0.48115(10) 0.0341(9) Uani 1 1 d . . .
C30 C 0.7543(2) 0.9930(3) 0.52128(9) 0.0322(9) Uani 1 1 d . . .
C31 C 0.6383(2) 0.5543(4) 0.44692(9) 0.0330(9) Uani 1 1 d . . .
C32 C 0.6013(2) 0.6136(3) 0.41428(9) 0.0317(9) Uani 1 1 d . . .
C33 C 0.5855(2) 0.5288(4) 0.47491(10) 0.0384(10) Uani 1 1 d . . .
C34 C 0.6784(2) 0.4392(4) 0.43970(10) 0.0371(10) Uani 1 1 d . . .
C35 C -0.0153(2) 0.5497(4) 0.30187(10) 0.0345(9) Uani 1 1 d . . .
C36 C -0.02105(19) 0.4627(4) 0.27163(9) 0.0329(9) Uani 1 1 d . . .
C37 C 0.0337(2) 0.5027(3) 0.33266(9) 0.0307(9) Uani 1 1 d . . .
C38 C -0.0917(2) 0.5715(4) 0.31434(10) 0.0342(9) Uani 1 1 d . . .
C39 C 0.1322(2) 0.7656(4) 0.22126(10) 0.0357(10) Uani 1 1 d . . .
C40 C 0.1664(3) 0.8857(4) 0.21242(12) 0.0515(12) Uani 1 1 d . . .
C41 C 0.1195(2) 0.6862(4) 0.18882(11) 0.0480(12) Uani 1 1 d . . .
C42 C 0.1876(2) 0.6925(4) 0.24439(10) 0.0344(9) Uani 1 1 d . . .
C43 C -0.1214(2) 0.8961(3) 0.23802(9) 0.0296(9) Uani 1 1 d . . .
C44 C -0.16020(19) 0.8300(3) 0.20781(9) 0.0270(8) Uani 1 1 d . . .
C45 C -0.0870(2) 1.0135(4) 0.22623(10) 0.0323(9) Uani 1 1 d . . .
C46 C -0.1742(2) 0.9313(4) 0.26436(10) 0.0330(9) Uani 1 1 d . . .
C47 C 0.0683(2) 0.9454(3) 0.32903(9) 0.0299(9) Uani 1 1 d . . .
C48 C 0.1409(2) 0.9120(3) 0.34878(10) 0.0342(9) Uani 1 1 d . . .
C49 C 0.0058(2) 0.9103(3) 0.35084(10) 0.0318(9) Uani 1 1 d . . .
C50 C 0.0622(2) 1.0805(3) 0.32225(9) 0.0308(9) Uani 1 1 d . . .
Cl1 Cl 0.94446(5) 0.87897(9) 0.50880(2) 0.0361(2) Uani 1 1 d . . .
Cl2 Cl 1.01878(5) 0.81266(9) 0.45145(2) 0.0373(2) Uani 1 1 d . . .
Cl3 Cl 0.98760(5) 0.64436(9) 0.49988(2) 0.0368(2) Uani 1 1 d . . .
Cl4 Cl 0.74107(5) 0.48001(9) 0.62080(2) 0.0371(2) Uani 1 1 d . . .
Cl5 Cl 0.68662(5) 0.35459(9) 0.56179(3) 0.0384(2) Uani 1 1 d . . .
Cl6 Cl 0.64386(5) 0.58888(9) 0.57178(2) 0.0362(2) Uani 1 1 d . . .
Cl7 Cl 0.55280(6) 0.50689(10) 0.38927(3) 0.0426(3) Uani 1 1 d . . .
Cl8 Cl 0.54233(5) 0.72443(10) 0.42531(3) 0.0420(3) Uani 1 1 d . . .
Cl9 Cl 0.66378(5) 0.67602(9) 0.38886(2) 0.0394(2) Uani 1 1 d . . .
Cl10 Cl 0.55791(5) 0.84241(9) 0.54106(2) 0.0363(2) Uani 1 1 d . . .
Cl11 Cl 0.59156(5) 1.08353(9) 0.54252(2) 0.0358(2) Uani 1 1 d . . .
Cl12 Cl 0.67456(5) 0.92800(9) 0.58356(2) 0.0356(2) Uani 1 1 d . . .
Cl13 Cl -0.07816(5) 0.34011(9) 0.27583(3) 0.0403(3) Uani 1 1 d . . .
Cl14 Cl 0.06479(5) 0.40461(9) 0.26391(3) 0.0410(3) Uani 1 1 d . . .
Cl15 Cl -0.05314(5) 0.53379(9) 0.23394(2) 0.0373(2) Uani 1 1 d . . .
Cl16 Cl 0.25480(6) 0.84667(11) 0.20360(3) 0.0531(3) Uani 1 1 d . . .
Cl17 Cl 0.11923(6) 0.93763(11) 0.17466(3) 0.0552(3) Uani 1 1 d . . .
Cl18 Cl 0.14646(6) 0.97504(10) 0.24609(3) 0.0515(3) Uani 1 1 d . . .
Cl19 Cl -0.21561(5) 0.71729(9) 0.22233(2) 0.0369(2) Uani 1 1 d . . .
Cl20 Cl -0.09746(5) 0.75969(9) 0.18308(2) 0.0350(2) Uani 1 1 d . . .
Cl21 Cl -0.21667(5) 0.91851(9) 0.18013(2) 0.0369(2) Uani 1 1 d . . .
Cl22 Cl 0.15597(5) 0.76029(9) 0.34618(2) 0.0351(2) Uani 1 1 d . . .
Cl23 Cl 0.21424(5) 0.97936(9) 0.33138(3) 0.0398(2) Uani 1 1 d . . .
Cl24 Cl 0.14803(5) 0.94820(9) 0.39235(2) 0.0399(3) Uani 1 1 d . . .
F1 F 0.82483(11) 0.61177(19) 0.41539(5) 0.0383(5) Uani 1 1 d . . .
F2 F 0.86781(12) 0.52906(19) 0.46162(5) 0.0386(5) Uani 1 1 d . . .
F3 F 0.93909(11) 0.59886(19) 0.42560(5) 0.0358(5) Uani 1 1 d . . .
F4 F 0.78433(11) 0.83692(19) 0.42257(5) 0.0383(5) Uani 1 1 d . . .
F5 F 0.87554(11) 0.9441(2) 0.44182(5) 0.0371(5) Uani 1 1 d . . .
F6 F 0.88808(11) 0.8172(2) 0.40236(5) 0.0382(5) Uani 1 1 d . . .
F7 F 0.77659(11) 0.7154(2) 0.59222(5) 0.0366(5) Uani 1 1 d . . .
F8 F 0.85788(11) 0.70981(19) 0.55658(5) 0.0366(5) Uani 1 1 d . . .
F9 F 0.87183(11) 0.60427(19) 0.60183(5) 0.0378(5) Uani 1 1 d . . .
F10 F 0.90220(12) 0.49262(19) 0.54487(5) 0.0388(5) Uani 1 1 d . . .
F11 F 0.85127(11) 0.37299(19) 0.57920(5) 0.0386(5) Uani 1 1 d . . .
F12 F 0.81816(12) 0.3750(2) 0.52474(5) 0.0391(5) Uani 1 1 d . . .
F13 F 0.57495(11) 0.94020(19) 0.47571(5) 0.0378(5) Uani 1 1 d . . .
F14 F 0.65257(11) 1.08113(19) 0.47601(5) 0.0358(5) Uani 1 1 d . . .
F15 F 0.67853(12) 0.9150(2) 0.45463(5) 0.0384(5) Uani 1 1 d . . .
F16 F 0.74534(11) 1.10248(19) 0.53413(5) 0.0381(5) Uani 1 1 d . . .
F17 F 0.78904(11) 1.01126(19) 0.49276(5) 0.0372(5) Uani 1 1 d . . .
F18 F 0.80254(11) 0.93697(19) 0.54432(5) 0.0391(6) Uani 1 1 d . . .
F19 F 0.70930(12) 0.4404(2) 0.40975(6) 0.0413(6) Uani 1 1 d . . .
F20 F 0.73073(12) 0.4053(2) 0.46339(6) 0.0433(6) Uani 1 1 d . . .
F21 F 0.63493(12) 0.3448(2) 0.43721(6) 0.0436(6) Uani 1 1 d . . .
F22 F 0.61026(12) 0.4442(2) 0.49648(6) 0.0434(6) Uani 1 1 d . . .
F23 F 0.52367(11) 0.4824(2) 0.45987(6) 0.0422(6) Uani 1 1 d . . .
F24 F 0.57111(12) 0.6295(2) 0.49094(6) 0.0432(6) Uani 1 1 d . . .
F25 F 0.10478(11) 0.51520(19) 0.32779(5) 0.0374(5) Uani 1 1 d . . .
F26 F 0.02160(12) 0.38575(19) 0.33803(5) 0.0382(5) Uani 1 1 d . . .
F27 F 0.02057(11) 0.55741(19) 0.36152(5) 0.0378(5) Uani 1 1 d . . .
F28 F -0.14512(11) 0.57973(18) 0.28944(5) 0.0364(5) Uani 1 1 d . . .
F29 F -0.09383(11) 0.67313(19) 0.33221(5) 0.0349(5) Uani 1 1 d . . .
F30 F -0.11343(11) 0.4862(2) 0.33492(5) 0.0391(6) Uani 1 1 d . . .
F31 F 0.04962(13) 0.6749(2) 0.18103(6) 0.0495(6) Uani 1 1 d . . .
F32 F 0.15020(14) 0.5818(2) 0.19451(6) 0.0552(7) Uani 1 1 d . . .
F33 F 0.16217(14) 0.7477(2) 0.16734(6) 0.0550(7) Uani 1 1 d . . .
F34 F 0.23727(12) 0.6447(2) 0.22520(6) 0.0512(7) Uani 1 1 d . . .
F35 F 0.22594(13) 0.7666(2) 0.26579(6) 0.0522(7) Uani 1 1 d . . .
F36 F 0.15407(12) 0.6139(2) 0.26311(6) 0.0480(6) Uani 1 1 d . . .
F37 F -0.05830(11) 1.00104(19) 0.19549(5) 0.0362(5) Uani 1 1 d . . .
F38 F -0.13314(11) 1.1009(2) 0.22187(5) 0.0378(5) Uani 1 1 d . . .
F39 F -0.03107(11) 1.04913(19) 0.24748(5) 0.0347(5) Uani 1 1 d . . .
F40 F -0.23963(11) 0.96874(19) 0.25071(5) 0.0381(5) Uani 1 1 d . . .
F41 F -0.14672(11) 1.02323(19) 0.28381(5) 0.0365(5) Uani 1 1 d . . .
F42 F -0.18505(11) 0.84552(19) 0.28660(5) 0.0356(5) Uani 1 1 d . . .
F43 F 0.01362(11) 0.80622(18) 0.36700(5) 0.0340(5) Uani 1 1 d . . .
F44 F -0.00816(11) 0.99116(19) 0.37435(5) 0.0380(5) Uani 1 1 d . . .
F45 F -0.05782(11) 0.90449(19) 0.33163(5) 0.0369(5) Uani 1 1 d . . .
F46 F 0.09794(11) 1.11286(19) 0.29487(5) 0.0367(5) Uani 1 1 d . . .
F47 F -0.00692(11) 1.10989(19) 0.31494(5) 0.0358(5) Uani 1 1 d . . .
F48 F 0.08772(12) 1.14654(19) 0.34872(5) 0.0400(6) Uani 1 1 d . . .
N1 N 0.97438(17) 0.3123(3) 0.41412(8) 0.0377(8) Uani 1 1 d . . .
H1A H 0.9850 0.3349 0.4353 0.045 Uiso 1 1 calc R . .
H1B H 1.0061 0.3234 0.3988 0.045 Uiso 1 1 calc R . .
N2 N 0.32876(18) -0.2931(3) 0.32020(8) 0.0401(8) Uani 1 1 d . . .
H2A H 0.3268 -0.3405 0.3024 0.048 Uiso 1 1 calc R . .
H2B H 0.2894 -0.2804 0.3310 0.048 Uiso 1 1 calc R . .
O1 O 0.82516(14) 0.7399(2) 0.48110(6) 0.0355(6) Uani 1 1 d . . .
O2 O 0.75614(13) 0.5817(2) 0.52539(6) 0.0330(6) Uani 1 1 d . . .
O3 O 0.69895(14) 0.8081(2) 0.51391(7) 0.0350(6) Uani 1 1 d . . .
O4 O 0.69193(13) 0.6325(2) 0.45993(6) 0.0337(6) Uani 1 1 d . . .
O5 O 0.01343(13) 0.6516(2) 0.29243(6) 0.0333(6) Uani 1 1 d . . .
O6 O 0.06968(14) 0.7709(2) 0.23639(6) 0.0339(6) Uani 1 1 d . . .
O7 O -0.06893(14) 0.8250(2) 0.25412(6) 0.0360(6) Uani 1 1 d . . .
O8 O 0.05850(13) 0.8888(2) 0.29851(6) 0.0314(6) 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
Al1 O4 1.720(3) . ?
Al1 O2 1.726(3) . ?
Al1 O1 1.750(3) . ?
Al1 O3 1.751(3) . ?
Al2 O8 1.722(3) . ?
Al2 O7 1.723(3) . ?
Al2 O5 1.740(3) . ?
Al2 O6 1.747(3) . ?
C1 N1 1.308(5) . ?
C1 C6 1.394(5) . ?
C1 C2 1.405(5) . ?
C2 C3 1.365(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 C7 1.446(6) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.327(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.443(6) . ?
C10 C13 1.476(5) . ?
C11 C12 1.327(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.402(5) . ?
C13 C14 1.434(6) . ?
C14 C15 1.344(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 N2 1.331(5) . ?
C16 C17 1.397(5) . ?
C17 C18 1.325(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O1 1.347(4) . ?
C19 C20 1.539(5) . ?
C19 C21 1.541(5) . ?
C19 C22 1.553(5) . ?
C20 Cl3 1.734(4) . ?
C20 Cl2 1.752(4) . ?
C20 Cl1 1.752(4) . ?
C21 F2 1.333(4) . ?
C21 F3 1.334(4) . ?
C21 F1 1.336(4) . ?
C22 F4 1.343(4) . ?
C22 F5 1.345(5) . ?
C22 F6 1.356(4) . ?
C23 O2 1.353(4) . ?
C23 C25 1.543(5) . ?
C23 C26 1.555(5) . ?
C23 C24 1.562(5) . ?
C24 Cl6 1.748(4) . ?
C24 Cl5 1.752(4) . ?
C24 Cl4 1.764(4) . ?
C25 F8 1.317(4) . ?
C25 F7 1.331(4) . ?
C25 F9 1.371(4) . ?
C26 F11 1.331(4) . ?
C26 F12 1.342(4) . ?
C26 F10 1.365(4) . ?
C27 O3 1.335(4) . ?
C27 C30 1.519(5) . ?
C27 C28 1.522(5) . ?
C27 C29 1.542(5) . ?
C28 Cl11 1.744(4) . ?
C28 Cl10 1.746(4) . ?
C28 Cl12 1.749(4) . ?
C29 F13 1.335(4) . ?
C29 F15 1.354(4) . ?
C29 F14 1.361(4) . ?
C30 F17 1.351(4) . ?
C30 F16 1.352(4) . ?
C30 F18 1.372(4) . ?
C31 O4 1.391(4) . ?
C31 C34 1.535(5) . ?
C31 C33 1.552(5) . ?
C31 C32 1.556(5) . ?
C32 Cl9 1.733(4) . ?
C32 Cl8 1.736(4) . ?
C32 Cl7 1.754(4) . ?
C33 F22 1.334(5) . ?
C33 F24 1.339(5) . ?
C33 F23 1.346(4) . ?
C34 F21 1.332(4) . ?
C34 F20 1.341(4) . ?
C34 F19 1.349(4) . ?
C35 O5 1.333(5) . ?
C35 C36 1.541(5) . ?
C35 C38 1.544(5) . ?
C35 C37 1.546(5) . ?
C36 Cl15 1.748(4) . ?
C36 Cl13 1.755(4) . ?
C36 Cl14 1.759(4) . ?
C37 F27 1.332(4) . ?
C37 F25 1.344(4) . ?
C37 F26 1.361(4) . ?
C38 F28 1.334(4) . ?
C38 F30 1.341(4) . ?
C38 F29 1.350(4) . ?
C39 O6 1.338(4) . ?
C39 C40 1.548(6) . ?
C39 C42 1.550(5) . ?
C39 C41 1.563(6) . ?
C40 Cl18 1.729(5) . ?
C40 Cl16 1.746(5) . ?
C40 Cl17 1.761(5) . ?
C41 F31 1.304(5) . ?
C41 F32 1.320(5) . ?
C41 F33 1.385(5) . ?
C42 F36 1.336(4) . ?
C42 F34 1.344(4) . ?
C42 F35 1.346(4) . ?
C43 O7 1.372(4) . ?
C43 C46 1.529(5) . ?
C43 C44 1.531(5) . ?
C43 C45 1.558(5) . ?
C44 Cl19 1.756(4) . ?
C44 Cl21 1.757(3) . ?
C44 Cl20 1.758(4) . ?
C45 F38 1.305(4) . ?
C45 F39 1.335(4) . ?
C45 F37 1.366(4) . ?
C46 F42 1.332(4) . ?
C46 F40 1.346(4) . ?
C46 F41 1.363(4) . ?
C47 O8 1.360(4) . ?
C47 C48 1.537(5) . ?
C47 C49 1.540(5) . ?
C47 C50 1.553(5) . ?
C48 Cl23 1.737(4) . ?
C48 Cl22 1.742(4) . ?
C48 Cl24 1.757(4) . ?
C49 F43 1.339(4) . ?
C49 F44 1.341(4) . ?
C49 F45 1.343(4) . ?
C50 F47 1.324(4) . ?
C50 F48 1.336(4) . ?
C50 F46 1.357(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?

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
O4 Al1 O2 108.99(14) . . ?
O4 Al1 O1 107.64(13) . . ?
O2 Al1 O1 110.96(13) . . ?
O4 Al1 O3 113.49(13) . . ?
O2 Al1 O3 106.73(13) . . ?
O1 Al1 O3 109.06(14) . . ?
O8 Al2 O7 114.67(13) . . ?
O8 Al2 O5 108.70(13) . . ?
O7 Al2 O5 110.02(13) . . ?
O8 Al2 O6 108.04(13) . . ?
O7 Al2 O6 105.67(13) . . ?
O5 Al2 O6 109.62(13) . . ?
N1 C1 C6 121.3(4) . . ?
N1 C1 C2 120.1(4) . . ?
C6 C1 C2 118.6(4) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 C7 122.6(4) . . ?
C3 C4 C7 118.7(4) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 119.4(4) . . ?
C12 C7 C4 118.6(4) . . ?
C8 C7 C4 121.9(3) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 122.2(4) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 114.9(4) . . ?
C9 C10 C13 123.3(4) . . ?
C11 C10 C13 121.8(3) . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 115.0(4) . . ?
C18 C13 C10 123.8(4) . . ?
C14 C13 C10 121.1(3) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
N2 C16 C15 119.6(4) . . ?
N2 C16 C17 120.2(4) . . ?
C15 C16 C17 119.9(4) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C13 124.3(4) . . ?
C17 C18 H18 117.8 . . ?
C13 C18 H18 117.8 . . ?
O1 C19 C20 110.4(3) . . ?
O1 C19 C21 109.7(3) . . ?
C20 C19 C21 112.7(3) . . ?
O1 C19 C22 106.1(3) . . ?
C20 C19 C22 111.1(3) . . ?
C21 C19 C22 106.6(3) . . ?
C19 C20 Cl3 110.4(3) . . ?
C19 C20 Cl2 113.9(3) . . ?
Cl3 C20 Cl2 106.1(2) . . ?
C19 C20 Cl1 111.5(3) . . ?
Cl3 C20 Cl1 106.8(2) . . ?
Cl2 C20 Cl1 107.8(2) . . ?
F2 C21 F3 107.9(3) . . ?
F2 C21 F1 106.5(3) . . ?
F3 C21 F1 104.6(3) . . ?
F2 C21 C19 111.8(3) . . ?
F3 C21 C19 113.1(3) . . ?
F1 C21 C19 112.5(3) . . ?
F4 C22 F5 106.7(3) . . ?
F4 C22 F6 104.7(3) . . ?
F5 C22 F6 104.8(3) . . ?
F4 C22 C19 113.6(3) . . ?
F5 C22 C19 113.0(3) . . ?
F6 C22 C19 113.2(3) . . ?
O2 C23 C25 110.2(3) . . ?
O2 C23 C26 108.6(3) . . ?
C25 C23 C26 108.2(3) . . ?
O2 C23 C24 110.7(3) . . ?
C25 C23 C24 110.3(3) . . ?
C26 C23 C24 108.7(3) . . ?
C23 C24 Cl6 109.4(3) . . ?
C23 C24 Cl5 113.5(3) . . ?
Cl6 C24 Cl5 106.3(2) . . ?
C23 C24 Cl4 113.6(3) . . ?
Cl6 C24 Cl4 106.1(2) . . ?
Cl5 C24 Cl4 107.4(2) . . ?
F8 C25 F7 107.2(3) . . ?
F8 C25 F9 105.6(3) . . ?
F7 C25 F9 106.5(3) . . ?
F8 C25 C23 110.3(3) . . ?
F7 C25 C23 113.7(3) . . ?
F9 C25 C23 113.1(3) . . ?
F11 C26 F12 109.3(3) . . ?
F11 C26 F10 107.6(3) . . ?
F12 C26 F10 104.6(3) . . ?
F11 C26 C23 114.9(3) . . ?
F12 C26 C23 111.6(3) . . ?
F10 C26 C23 108.2(3) . . ?
O3 C27 C30 109.6(3) . . ?
O3 C27 C28 109.2(3) . . ?
C30 C27 C28 114.6(3) . . ?
O3 C27 C29 108.4(3) . . ?
C30 C27 C29 107.1(3) . . ?
C28 C27 C29 107.8(3) . . ?
C27 C28 Cl11 114.5(3) . . ?
C27 C28 Cl10 114.4(3) . . ?
Cl11 C28 Cl10 106.4(2) . . ?
C27 C28 Cl12 110.4(3) . . ?
Cl11 C28 Cl12 104.6(2) . . ?
Cl10 C28 Cl12 105.7(2) . . ?
F13 C29 F15 106.7(3) . . ?
F13 C29 F14 105.0(3) . . ?
F15 C29 F14 103.3(3) . . ?
F13 C29 C27 116.8(3) . . ?
F15 C29 C27 111.8(3) . . ?
F14 C29 C27 112.2(3) . . ?
F17 C30 F16 104.5(3) . . ?
F17 C30 F18 107.2(3) . . ?
F16 C30 F18 105.5(3) . . ?
F17 C30 C27 114.6(3) . . ?
F16 C30 C27 113.6(3) . . ?
F18 C30 C27 110.8(3) . . ?
O4 C31 C34 105.6(3) . . ?
O4 C31 C33 108.8(3) . . ?
C34 C31 C33 108.1(3) . . ?
O4 C31 C32 106.3(3) . . ?
C34 C31 C32 113.4(3) . . ?
C33 C31 C32 114.2(3) . . ?
C31 C32 Cl9 112.7(3) . . ?
C31 C32 Cl8 110.2(3) . . ?
Cl9 C32 Cl8 107.8(2) . . ?
C31 C32 Cl7 109.6(3) . . ?
Cl9 C32 Cl7 106.7(2) . . ?
Cl8 C32 Cl7 109.7(2) . . ?
F22 C33 F24 112.3(3) . . ?
F22 C33 F23 103.5(3) . . ?
F24 C33 F23 110.2(3) . . ?
F22 C33 C31 112.6(3) . . ?
F24 C33 C31 109.6(3) . . ?
F23 C33 C31 108.4(3) . . ?
F21 C34 F20 102.4(3) . . ?
F21 C34 F19 103.7(3) . . ?
F20 C34 F19 106.4(3) . . ?
F21 C34 C31 113.4(3) . . ?
F20 C34 C31 116.3(3) . . ?
F19 C34 C31 113.3(3) . . ?
O5 C35 C36 109.9(3) . . ?
O5 C35 C38 110.0(3) . . ?
C36 C35 C38 109.9(3) . . ?
O5 C35 C37 107.2(3) . . ?
C36 C35 C37 112.7(3) . . ?
C38 C35 C37 107.1(3) . . ?
C35 C36 Cl15 111.0(3) . . ?
C35 C36 Cl13 115.8(3) . . ?
Cl15 C36 Cl13 106.23(18) . . ?
C35 C36 Cl14 111.4(2) . . ?
Cl15 C36 Cl14 105.8(2) . . ?
Cl13 C36 Cl14 105.9(2) . . ?
F27 C37 F25 108.5(3) . . ?
F27 C37 F26 106.0(3) . . ?
F25 C37 F26 107.3(3) . . ?
F27 C37 C35 112.0(3) . . ?
F25 C37 C35 111.4(3) . . ?
F26 C37 C35 111.3(3) . . ?
F28 C38 F30 104.8(3) . . ?
F28 C38 F29 105.8(3) . . ?
F30 C38 F29 106.0(3) . . ?
F28 C38 C35 114.4(3) . . ?
F30 C38 C35 113.6(3) . . ?
F29 C38 C35 111.5(3) . . ?
O6 C39 C40 116.1(3) . . ?
O6 C39 C42 108.1(3) . . ?
C40 C39 C42 109.8(3) . . ?
O6 C39 C41 108.2(3) . . ?
C40 C39 C41 110.9(3) . . ?
C42 C39 C41 102.8(3) . . ?
C39 C40 Cl18 103.0(3) . . ?
C39 C40 Cl16 103.0(3) . . ?
Cl18 C40 Cl16 123.9(3) . . ?
C39 C40 Cl17 107.5(3) . . ?
Cl18 C40 Cl17 109.3(2) . . ?
Cl16 C40 Cl17 108.7(2) . . ?
F31 C41 F32 110.7(4) . . ?
F31 C41 F33 120.1(4) . . ?
F32 C41 F33 107.3(3) . . ?
F31 C41 C39 109.1(3) . . ?
F32 C41 C39 110.0(3) . . ?
F33 C41 C39 98.9(4) . . ?
F36 C42 F34 114.0(3) . . ?
F36 C42 F35 108.1(3) . . ?
F34 C42 F35 104.9(3) . . ?
F36 C42 C39 111.5(3) . . ?
F34 C42 C39 109.2(3) . . ?
F35 C42 C39 108.8(3) . . ?
O7 C43 C46 107.5(3) . . ?
O7 C43 C44 109.8(3) . . ?
C46 C43 C44 111.9(3) . . ?
O7 C43 C45 110.4(3) . . ?
C46 C43 C45 106.0(3) . . ?
C44 C43 C45 111.1(3) . . ?
C43 C44 Cl19 110.4(2) . . ?
C43 C44 Cl21 114.7(3) . . ?
Cl19 C44 Cl21 106.60(19) . . ?
C43 C44 Cl20 111.4(2) . . ?
Cl19 C44 Cl20 106.04(19) . . ?
Cl21 C44 Cl20 107.21(19) . . ?
F38 C45 F39 108.3(3) . . ?
F38 C45 F37 104.8(3) . . ?
F39 C45 F37 104.7(3) . . ?
F38 C45 C43 114.1(3) . . ?
F39 C45 C43 112.4(3) . . ?
F37 C45 C43 111.8(3) . . ?
F42 C46 F40 108.3(3) . . ?
F42 C46 F41 104.8(3) . . ?
F40 C46 F41 105.3(3) . . ?
F42 C46 C43 113.1(3) . . ?
F40 C46 C43 114.0(3) . . ?
F41 C46 C43 110.6(3) . . ?
O8 C47 C48 112.3(3) . . ?
O8 C47 C49 108.6(3) . . ?
C48 C47 C49 108.2(3) . . ?
O8 C47 C50 108.0(3) . . ?
C48 C47 C50 112.1(3) . . ?
C49 C47 C50 107.6(3) . . ?
C47 C48 Cl23 111.3(3) . . ?
C47 C48 Cl22 110.4(3) . . ?
Cl23 C48 Cl22 106.1(2) . . ?
C47 C48 Cl24 115.4(3) . . ?
Cl23 C48 Cl24 106.4(2) . . ?
Cl22 C48 Cl24 106.7(2) . . ?
F43 C49 F44 106.9(3) . . ?
F43 C49 F45 106.2(3) . . ?
F44 C49 F45 102.4(3) . . ?
F43 C49 C47 115.8(3) . . ?
F44 C49 C47 113.7(3) . . ?
F45 C49 C47 110.8(3) . . ?
F47 C50 F48 107.5(3) . . ?
F47 C50 F46 106.1(3) . . ?
F48 C50 F46 107.8(3) . . ?
F47 C50 C47 109.8(3) . . ?
F48 C50 C47 113.6(3) . . ?
F46 C50 C47 111.7(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C16 N2 H2A 120.0 . . ?
C16 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C19 O1 Al1 152.2(3) . . ?
C23 O2 Al1 152.4(3) . . ?
C27 O3 Al1 150.3(3) . . ?
C31 O4 Al1 148.8(2) . . ?
C35 O5 Al2 157.0(2) . . ?
C39 O6 Al2 154.6(3) . . ?
C43 O7 Al2 156.8(3) . . ?
C47 O8 Al2 153.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 175.1(4) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 C7 179.7(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C7 C4 C5 C6 179.0(4) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
N1 C1 C6 C5 -176.4(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C5 C4 C7 C12 21.8(6) . . . . ?
C3 C4 C7 C12 -158.1(4) . . . . ?
C5 C4 C7 C8 -156.3(4) . . . . ?
C3 C4 C7 C8 23.7(6) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C4 C7 C8 C9 178.0(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C13 -177.8(4) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C13 C10 C11 C12 177.5(4) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
C4 C7 C12 C11 -178.4(4) . . . . ?
C9 C10 C13 C18 -175.8(4) . . . . ?
C11 C10 C13 C18 5.9(6) . . . . ?
C9 C10 C13 C14 1.2(6) . . . . ?
C11 C10 C13 C14 -177.0(4) . . . . ?
C18 C13 C14 C15 1.5(6) . . . . ?
C10 C13 C14 C15 -175.8(4) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C14 C15 C16 N2 176.2(4) . . . . ?
C14 C15 C16 C17 2.0(6) . . . . ?
N2 C16 C17 C18 -176.7(4) . . . . ?
C15 C16 C17 C18 -2.5(6) . . . . ?
C16 C17 C18 C13 2.7(7) . . . . ?
C14 C13 C18 C17 -2.1(6) . . . . ?
C10 C13 C18 C17 175.0(4) . . . . ?
O1 C19 C20 Cl3 79.1(3) . . . . ?
C21 C19 C20 Cl3 -44.0(4) . . . . ?
C22 C19 C20 Cl3 -163.5(3) . . . . ?
O1 C19 C20 Cl2 -161.7(3) . . . . ?
C21 C19 C20 Cl2 75.3(4) . . . . ?
C22 C19 C20 Cl2 -44.3(4) . . . . ?
O1 C19 C20 Cl1 -39.5(4) . . . . ?
C21 C19 C20 Cl1 -162.5(3) . . . . ?
C22 C19 C20 Cl1 77.9(3) . . . . ?
O1 C19 C21 F2 -41.4(4) . . . . ?
C20 C19 C21 F2 82.0(4) . . . . ?
C22 C19 C21 F2 -155.9(3) . . . . ?
O1 C19 C21 F3 -163.4(3) . . . . ?
C20 C19 C21 F3 -40.0(5) . . . . ?
C22 C19 C21 F3 82.1(4) . . . . ?
O1 C19 C21 F1 78.4(4) . . . . ?
C20 C19 C21 F1 -158.3(3) . . . . ?
C22 C19 C21 F1 -36.1(4) . . . . ?
O1 C19 C22 F4 -39.2(4) . . . . ?
C20 C19 C22 F4 -159.1(3) . . . . ?
C21 C19 C22 F4 77.7(4) . . . . ?
O1 C19 C22 F5 82.6(4) . . . . ?
C20 C19 C22 F5 -37.3(4) . . . . ?
C21 C19 C22 F5 -160.5(3) . . . . ?
O1 C19 C22 F6 -158.4(3) . . . . ?
C20 C19 C22 F6 81.6(4) . . . . ?
C21 C19 C22 F6 -41.5(4) . . . . ?
O2 C23 C24 Cl6 -44.4(4) . . . . ?
C25 C23 C24 Cl6 77.8(3) . . . . ?
C26 C23 C24 Cl6 -163.7(3) . . . . ?
O2 C23 C24 Cl5 74.1(3) . . . . ?
C25 C23 C24 Cl5 -163.7(2) . . . . ?
C26 C23 C24 Cl5 -45.1(4) . . . . ?
O2 C23 C24 Cl4 -162.8(3) . . . . ?
C25 C23 C24 Cl4 -40.5(4) . . . . ?
C26 C23 C24 Cl4 78.0(4) . . . . ?
O2 C23 C25 F8 -37.7(4) . . . . ?
C26 C23 C25 F8 81.0(4) . . . . ?
C24 C23 C25 F8 -160.2(3) . . . . ?
O2 C23 C25 F7 82.8(4) . . . . ?
C26 C23 C25 F7 -158.6(3) . . . . ?
C24 C23 C25 F7 -39.8(4) . . . . ?
O2 C23 C25 F9 -155.6(3) . . . . ?
C26 C23 C25 F9 -37.0(4) . . . . ?
C24 C23 C25 F9 81.8(4) . . . . ?
O2 C23 C26 F11 -161.2(3) . . . . ?
C25 C23 C26 F11 79.2(4) . . . . ?
C24 C23 C26 F11 -40.6(5) . . . . ?
O2 C23 C26 F12 -36.0(4) . . . . ?
C25 C23 C26 F12 -155.7(3) . . . . ?
C24 C23 C26 F12 84.5(4) . . . . ?
O2 C23 C26 F10 78.6(4) . . . . ?
C25 C23 C26 F10 -41.0(4) . . . . ?
C24 C23 C26 F10 -160.8(3) . . . . ?
O3 C27 C28 Cl11 -168.1(3) . . . . ?
C30 C27 C28 Cl11 68.5(4) . . . . ?
C29 C27 C28 Cl11 -50.6(4) . . . . ?
O3 C27 C28 Cl10 -44.9(4) . . . . ?
C30 C27 C28 Cl10 -168.2(3) . . . . ?
C29 C27 C28 Cl10 72.7(4) . . . . ?
O3 C27 C28 Cl12 74.1(3) . . . . ?
C30 C27 C28 Cl12 -49.2(4) . . . . ?
C29 C27 C28 Cl12 -168.3(3) . . . . ?
O3 C27 C29 F13 81.2(4) . . . . ?
C30 C27 C29 F13 -160.7(3) . . . . ?
C28 C27 C29 F13 -36.9(4) . . . . ?
O3 C27 C29 F15 -42.1(4) . . . . ?
C30 C27 C29 F15 76.0(4) . . . . ?
C28 C27 C29 F15 -160.1(3) . . . . ?
O3 C27 C29 F14 -157.6(3) . . . . ?
C30 C27 C29 F14 -39.5(4) . . . . ?
C28 C27 C29 F14 84.4(4) . . . . ?
O3 C27 C30 F17 79.9(4) . . . . ?
C28 C27 C30 F17 -156.9(3) . . . . ?
C29 C27 C30 F17 -37.4(4) . . . . ?
O3 C27 C30 F16 -160.0(3) . . . . ?
C28 C27 C30 F16 -36.8(5) . . . . ?
C29 C27 C30 F16 82.7(4) . . . . ?
O3 C27 C30 F18 -41.4(4) . . . . ?
C28 C27 C30 F18 81.7(4) . . . . ?
C29 C27 C30 F18 -158.8(3) . . . . ?
O4 C31 C32 Cl9 43.9(4) . . . . ?
C34 C31 C32 Cl9 -71.7(4) . . . . ?
C33 C31 C32 Cl9 163.8(3) . . . . ?
O4 C31 C32 Cl8 -76.6(3) . . . . ?
C34 C31 C32 Cl8 167.8(3) . . . . ?
C33 C31 C32 Cl8 43.3(4) . . . . ?
O4 C31 C32 Cl7 162.5(2) . . . . ?
C34 C31 C32 Cl7 47.0(4) . . . . ?
C33 C31 C32 Cl7 -77.5(4) . . . . ?
O4 C31 C33 F22 -83.5(4) . . . . ?
C34 C31 C33 F22 30.7(4) . . . . ?
C32 C31 C33 F22 157.9(3) . . . . ?
O4 C31 C33 F24 42.3(4) . . . . ?
C34 C31 C33 F24 156.5(3) . . . . ?
C32 C31 C33 F24 -76.3(4) . . . . ?
O4 C31 C33 F23 162.6(3) . . . . ?
C34 C31 C33 F23 -83.2(4) . . . . ?
C32 C31 C33 F23 44.1(5) . . . . ?
O4 C31 C34 F21 160.4(3) . . . . ?
C33 C31 C34 F21 44.1(4) . . . . ?
C32 C31 C34 F21 -83.6(4) . . . . ?
O4 C31 C34 F20 42.0(4) . . . . ?
C33 C31 C34 F20 -74.3(4) . . . . ?
C32 C31 C34 F20 158.0(3) . . . . ?
O4 C31 C34 F19 -81.7(4) . . . . ?
C33 C31 C34 F19 161.9(3) . . . . ?
C32 C31 C34 F19 34.3(5) . . . . ?
O5 C35 C36 Cl15 -43.0(4) . . . . ?
C38 C35 C36 Cl15 78.2(3) . . . . ?
C37 C35 C36 Cl15 -162.5(3) . . . . ?
O5 C35 C36 Cl13 -164.2(2) . . . . ?
C38 C35 C36 Cl13 -43.0(4) . . . . ?
C37 C35 C36 Cl13 76.3(4) . . . . ?
O5 C35 C36 Cl14 74.6(3) . . . . ?
C38 C35 C36 Cl14 -164.1(3) . . . . ?
C37 C35 C36 Cl14 -44.9(4) . . . . ?
O5 C35 C37 F27 78.9(4) . . . . ?
C36 C35 C37 F27 -160.1(3) . . . . ?
C38 C35 C37 F27 -39.2(4) . . . . ?
O5 C35 C37 F25 -42.9(4) . . . . ?
C36 C35 C37 F25 78.1(4) . . . . ?
C38 C35 C37 F25 -161.0(3) . . . . ?
O5 C35 C37 F26 -162.7(3) . . . . ?
C36 C35 C37 F26 -41.6(4) . . . . ?
C38 C35 C37 F26 79.3(4) . . . . ?
O5 C35 C38 F28 81.9(4) . . . . ?
C36 C35 C38 F28 -39.3(4) . . . . ?
C37 C35 C38 F28 -161.9(3) . . . . ?
O5 C35 C38 F30 -157.8(3) . . . . ?
C36 C35 C38 F30 81.0(4) . . . . ?
C37 C35 C38 F30 -41.6(4) . . . . ?
O5 C35 C38 F29 -38.1(4) . . . . ?
C36 C35 C38 F29 -159.3(3) . . . . ?
C37 C35 C38 F29 78.1(4) . . . . ?
O6 C39 C40 Cl18 35.8(4) . . . . ?
C42 C39 C40 Cl18 -87.2(3) . . . . ?
C41 C39 C40 Cl18 159.9(3) . . . . ?
O6 C39 C40 Cl16 165.7(3) . . . . ?
C42 C39 C40 Cl16 42.7(4) . . . . ?
C41 C39 C40 Cl16 -70.2(4) . . . . ?
O6 C39 C40 Cl17 -79.6(4) . . . . ?
C42 C39 C40 Cl17 157.4(3) . . . . ?
C41 C39 C40 Cl17 44.5(4) . . . . ?
O6 C39 C41 F31 16.7(5) . . . . ?
C40 C39 C41 F31 -111.8(4) . . . . ?
C42 C39 C41 F31 130.9(4) . . . . ?
O6 C39 C41 F32 -104.8(4) . . . . ?
C40 C39 C41 F32 126.7(4) . . . . ?
C42 C39 C41 F32 9.4(5) . . . . ?
O6 C39 C41 F33 143.0(3) . . . . ?
C40 C39 C41 F33 14.5(4) . . . . ?
C42 C39 C41 F33 -102.8(3) . . . . ?
O6 C39 C42 F36 27.9(4) . . . . ?
C40 C39 C42 F36 155.6(3) . . . . ?
C41 C39 C42 F36 -86.4(4) . . . . ?
O6 C39 C42 F34 154.9(3) . . . . ?
C40 C39 C42 F34 -77.5(4) . . . . ?
C41 C39 C42 F34 40.6(4) . . . . ?
O6 C39 C42 F35 -91.2(4) . . . . ?
C40 C39 C42 F35 36.4(4) . . . . ?
C41 C39 C42 F35 154.5(3) . . . . ?
O7 C43 C44 Cl19 70.9(3) . . . . ?
C46 C43 C44 Cl19 -48.4(4) . . . . ?
C45 C43 C44 Cl19 -166.6(2) . . . . ?
O7 C43 C44 Cl21 -168.6(2) . . . . ?
C46 C43 C44 Cl21 72.1(4) . . . . ?
C45 C43 C44 Cl21 -46.2(4) . . . . ?
O7 C43 C44 Cl20 -46.6(4) . . . . ?
C46 C43 C44 Cl20 -165.9(3) . . . . ?
C45 C43 C44 Cl20 75.9(3) . . . . ?
O7 C43 C45 F38 -157.1(3) . . . . ?
C46 C43 C45 F38 -41.0(4) . . . . ?
C44 C43 C45 F38 80.8(4) . . . . ?
O7 C43 C45 F39 -33.3(4) . . . . ?
C46 C43 C45 F39 82.9(4) . . . . ?
C44 C43 C45 F39 -155.3(3) . . . . ?
O7 C43 C45 F37 84.1(4) . . . . ?
C46 C43 C45 F37 -159.7(3) . . . . ?
C44 C43 C45 F37 -38.0(4) . . . . ?
O7 C43 C46 F42 -35.8(4) . . . . ?
C44 C43 C46 F42 84.8(4) . . . . ?
C45 C43 C46 F42 -153.9(3) . . . . ?
O7 C43 C46 F40 -160.2(3) . . . . ?
C44 C43 C46 F40 -39.6(4) . . . . ?
C45 C43 C46 F40 81.7(4) . . . . ?
O7 C43 C46 F41 81.4(4) . . . . ?
C44 C43 C46 F41 -158.0(3) . . . . ?
C45 C43 C46 F41 -36.8(4) . . . . ?
O8 C47 C48 Cl23 74.7(4) . . . . ?
C49 C47 C48 Cl23 -165.5(3) . . . . ?
C50 C47 C48 Cl23 -47.0(4) . . . . ?
O8 C47 C48 Cl22 -42.8(4) . . . . ?
C49 C47 C48 Cl22 77.0(3) . . . . ?
C50 C47 C48 Cl22 -164.5(2) . . . . ?
O8 C47 C48 Cl24 -163.8(3) . . . . ?
C49 C47 C48 Cl24 -44.1(4) . . . . ?
C50 C47 C48 Cl24 74.5(4) . . . . ?
O8 C47 C49 F43 81.2(4) . . . . ?
C48 C47 C49 F43 -40.9(4) . . . . ?
C50 C47 C49 F43 -162.2(3) . . . . ?
O8 C47 C49 F44 -154.5(3) . . . . ?
C48 C47 C49 F44 83.5(4) . . . . ?
C50 C47 C49 F44 -37.8(4) . . . . ?
O8 C47 C49 F45 -39.9(4) . . . . ?
C48 C47 C49 F45 -161.9(3) . . . . ?
C50 C47 C49 F45 76.8(4) . . . . ?
O8 C47 C50 F47 74.8(3) . . . . ?
C48 C47 C50 F47 -161.1(3) . . . . ?
C49 C47 C50 F47 -42.3(4) . . . . ?
O8 C47 C50 F48 -164.9(3) . . . . ?
C48 C47 C50 F48 -40.7(4) . . . . ?
C49 C47 C50 F48 78.1(4) . . . . ?
O8 C47 C50 F46 -42.7(4) . . . . ?
C48 C47 C50 F46 81.5(4) . . . . ?
C49 C47 C50 F46 -159.7(3) . . . . ?
C20 C19 O1 Al1 -148.8(4) . . . . ?
C21 C19 O1 Al1 -24.0(7) . . . . ?
C22 C19 O1 Al1 90.8(6) . . . . ?
O4 Al1 O1 C19 -22.8(6) . . . . ?
O2 Al1 O1 C19 96.3(6) . . . . ?
O3 Al1 O1 C19 -146.4(5) . . . . ?
C25 C23 O2 Al1 -1.8(7) . . . . ?
C26 C23 O2 Al1 -120.2(5) . . . . ?
C24 C23 O2 Al1 120.5(5) . . . . ?
O4 Al1 O2 C23 -176.7(5) . . . . ?
O1 Al1 O2 C23 64.9(5) . . . . ?
O3 Al1 O2 C23 -53.8(5) . . . . ?
C30 C27 O3 Al1 -58.2(6) . . . . ?
C28 C27 O3 Al1 175.5(4) . . . . ?
C29 C27 O3 Al1 58.3(6) . . . . ?
O4 Al1 O3 C27 -85.9(5) . . . . ?
O2 Al1 O3 C27 154.1(5) . . . . ?
O1 Al1 O3 C27 34.1(5) . . . . ?
C34 C31 O4 Al1 -90.6(5) . . . . ?
C33 C31 O4 Al1 25.3(6) . . . . ?
C32 C31 O4 Al1 148.7(4) . . . . ?
O2 Al1 O4 C31 32.8(5) . . . . ?
O1 Al1 O4 C31 153.2(4) . . . . ?
O3 Al1 O4 C31 -86.0(5) . . . . ?
C36 C35 O5 Al2 70.2(8) . . . . ?
C38 C35 O5 Al2 -50.9(8) . . . . ?
C37 C35 O5 Al2 -167.1(5) . . . . ?
O8 Al2 O5 C35 139.2(7) . . . . ?
O7 Al2 O5 C35 12.9(7) . . . . ?
O6 Al2 O5 C35 -102.9(7) . . . . ?
C40 C39 O6 Al2 -83.0(7) . . . . ?
C42 C39 O6 Al2 40.9(8) . . . . ?
C41 C39 O6 Al2 151.5(5) . . . . ?
O8 Al2 O6 C39 37.1(6) . . . . ?
O7 Al2 O6 C39 160.3(6) . . . . ?
O5 Al2 O6 C39 -81.2(6) . . . . ?
C46 C43 O7 Al2 -111.6(6) . . . . ?
C44 C43 O7 Al2 126.5(6) . . . . ?
C45 C43 O7 Al2 3.6(8) . . . . ?
O8 Al2 O7 C43 50.1(7) . . . . ?
O5 Al2 O7 C43 173.0(6) . . . . ?
O6 Al2 O7 C43 -68.8(6) . . . . ?
C48 C47 O8 Al2 109.0(5) . . . . ?
C49 C47 O8 Al2 -10.5(7) . . . . ?
C50 C47 O8 Al2 -127.0(5) . . . . ?
O7 Al2 O8 C47 76.4(5) . . . . ?
O5 Al2 O8 C47 -47.1(5) . . . . ?
O6 Al2 O8 C47 -166.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1975310'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 N2, 2(C16 H12 Al F24 O4), C H2 Cl2'
_chemical_formula_sum            'C55 H50 Al2 Cl2 F48 N2 O8'
_chemical_formula_weight         1903.83

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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   17.1492(7)
_cell_length_b                   10.1598(5)
_cell_length_c                   20.7661(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0722(11)
_cell_angle_gamma                90.00
_cell_volume                     3582.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30092
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.55
_reflns_number_total             8181
_reflns_number_gt                6598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0696P)²+3.9424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8181
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     3251
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.10290(13) 0.5749(2) 0.87919(11) 0.0375(5) Uani 1 1 d D . .
H1A H 0.0827(18) 0.652(3) 0.8728(15) 0.045 Uiso 1 1 d D . .
H1B H 0.0730(17) 0.513(3) 0.8612(15) 0.045 Uiso 1 1 d D . .
C1 C 0.17570(13) 0.5586(2) 0.90700(10) 0.0300(5) Uani 1 1 d . . .
C2 C 0.22109(13) 0.6724(2) 0.93105(10) 0.0276(5) Uani 1 1 d . . .
C3 C 0.29748(13) 0.6546(2) 0.95683(10) 0.0282(4) Uani 1 1 d . . .
H3 H 0.3274 0.7289 0.9735 0.034 Uiso 1 1 calc R . .
C4 C 0.33485(13) 0.5283(2) 0.95993(10) 0.0269(4) Uani 1 1 d . . .
C5 C 0.28662(14) 0.4175(2) 0.93878(11) 0.0310(5) Uani 1 1 d . . .
H5 H 0.3095 0.3323 0.9426 0.037 Uiso 1 1 calc R . .
C6 C 0.20954(14) 0.4289(3) 0.91348(11) 0.0325(5) Uani 1 1 d . . .
C7 C 0.18324(14) 0.8052(3) 0.92624(12) 0.0355(5) Uani 1 1 d . . .
H7A H 0.2215 0.8715 0.9447 0.053 Uiso 1 1 calc R . .
H7B H 0.1381 0.8053 0.9504 0.053 Uiso 1 1 calc R . .
H7C H 0.1653 0.8259 0.8805 0.053 Uiso 1 1 calc R . .
C8 C 0.16048(16) 0.3108(3) 0.89103(16) 0.0473(7) Uani 1 1 d . . .
H8A H 0.1931 0.2314 0.8970 0.071 Uiso 1 1 calc R . .
H8B H 0.1396 0.3207 0.8449 0.071 Uiso 1 1 calc R . .
H8C H 0.1167 0.3032 0.9165 0.071 Uiso 1 1 calc R . .
C9 C 0.41699(13) 0.5138(2) 0.98074(10) 0.0268(4) Uani 1 1 d . . .
C10 C 0.46410(14) 0.6194(2) 1.01010(11) 0.0303(5) Uani 1 1 d . . .
H10 H 0.4397 0.7012 1.0169 0.036 Uiso 1 1 calc R . .
C11 C 0.54289(14) 0.6060(2) 1.02853(11) 0.0299(5) Uani 1 1 d . . .
H11 H 0.5721 0.6785 1.0482 0.036 Uiso 1 1 calc R . .
C12 C 0.39932(13) 0.0489(2) 0.35184(11) 0.0295(5) Uani 1 1 d . . .
C13 C 0.42621(17) 0.1270(3) 0.41483(12) 0.0406(6) Uani 1 1 d . . .
C14 C 0.38483(17) -0.0967(3) 0.36828(15) 0.0453(7) Uani 1 1 d . . .
C15 C 0.32349(14) 0.1089(3) 0.31860(14) 0.0424(6) Uani 1 1 d . . .
H15A H 0.3337 0.1985 0.3044 0.064 Uiso 1 1 calc R . .
H15B H 0.2848 0.1116 0.3491 0.064 Uiso 1 1 calc R . .
H15C H 0.3028 0.0554 0.2807 0.064 Uiso 1 1 calc R . .
C16 C 0.34389(14) 0.0367(2) 0.12967(11) 0.0320(5) Uani 1 1 d . . .
C17 C 0.30133(18) -0.0958(3) 0.13084(14) 0.0454(6) Uani 1 1 d . . .
C18 C 0.37149(18) 0.0540(3) 0.06243(13) 0.0453(6) Uani 1 1 d . . .
C19 C 0.28745(17) 0.1479(3) 0.13854(15) 0.0508(7) Uani 1 1 d . . .
H19A H 0.2674 0.1371 0.1801 0.076 Uiso 1 1 calc R . .
H19B H 0.2434 0.1462 0.1030 0.076 Uiso 1 1 calc R . .
H19C H 0.3151 0.2323 0.1383 0.076 Uiso 1 1 calc R . .
Al1 Al 0.47082(3) 0.10896(6) 0.23685(3) 0.02020(15) Uani 1 1 d . A .
F1 F 0.43573(12) 0.25255(18) 0.40100(8) 0.0571(5) Uani 1 1 d . . .
F2 F 0.49466(11) 0.08529(19) 0.44634(7) 0.0524(4) Uani 1 1 d . . .
F3 F 0.37472(13) 0.1213(2) 0.45714(9) 0.0710(6) Uani 1 1 d . . .
F4 F 0.32759(12) -0.1090(2) 0.40572(11) 0.0726(6) Uani 1 1 d . . .
F5 F 0.36321(13) -0.1639(2) 0.31480(10) 0.0680(6) Uani 1 1 d . . .
F6 F 0.44845(11) -0.15545(18) 0.40005(10) 0.0582(5) Uani 1 1 d . . .
F7 F 0.27393(13) -0.1109(2) 0.18720(10) 0.0700(6) Uani 1 1 d . . .
F8 F 0.23942(12) -0.1063(2) 0.08436(10) 0.0712(6) Uani 1 1 d . . .
F9 F 0.34648(13) -0.19842(18) 0.12360(11) 0.0657(5) Uani 1 1 d . . .
F10 F 0.41606(12) -0.04573(19) 0.04601(8) 0.0568(5) Uani 1 1 d . . .
F11 F 0.41447(13) 0.16094(19) 0.06127(9) 0.0612(5) Uani 1 1 d . . .
F12 F 0.31094(13) 0.0655(2) 0.01364(8) 0.0683(6) Uani 1 1 d . . .
O1 O 0.46087(8) 0.05064(16) 0.31536(7) 0.0246(3) Uani 1 1 d . . .
O2 O 0.40962(9) 0.03077(17) 0.17565(8) 0.0311(4) Uani 1 1 d . . .
O3 O 0.45413(10) 0.27527(16) 0.23435(9) 0.0345(4) Uani 1 1 d D . .
O4 O 0.56867(8) 0.06415(16) 0.23450(7) 0.0261(3) Uani 1 1 d D . .
C28 C 0.0083(6) 0.0489(12) 1.0201(6) 0.074(3) Uani 0.50 1 d PD . .
H28A H -0.0223 0.1282 1.0149 0.089 Uiso 0.50 1 d PR . .
H28B H 0.0138 0.0246 1.0652 0.089 Uiso 0.50 1 d PR . .
Cl1 Cl 0.10011(15) 0.0800(3) 1.00045(14) 0.0955(8) Uani 0.50 1 d PD . .
Cl2 Cl -0.0419(2) -0.0726(5) 0.9754(2) 0.0976(12) Uani 0.50 1 d PD . .
C20A C 0.4811(3) 0.4011(5) 0.2280(3) 0.0308(9) Uani 0.597(3) 1 d PDU A 1
C21A C 0.4185(4) 0.4731(6) 0.1798(3) 0.0489(13) Uani 0.597(3) 1 d PDU A 1
C22A C 0.4905(4) 0.4706(6) 0.2936(3) 0.0448(12) Uani 0.597(3) 1 d PDU A 1
C23A C 0.5600(4) 0.4078(6) 0.2006(3) 0.0521(14) Uani 0.597(3) 1 d PDU A 1
H23A H 0.6008 0.3625 0.2303 0.078 Uiso 0.597(3) 1 calc PR A 1
H23B H 0.5751 0.5001 0.1963 0.078 Uiso 0.597(3) 1 calc PR A 1
H23C H 0.5543 0.3652 0.1579 0.078 Uiso 0.597(3) 1 calc PR A 1
F13A F 0.4354(3) 0.5999(4) 0.1746(3) 0.081(2) Uani 0.597(3) 1 d PDU A 1
F14A F 0.3480(3) 0.4687(9) 0.2022(4) 0.068(2) Uani 0.597(3) 1 d PDU A 1
F15A F 0.4056(4) 0.4221(7) 0.1238(3) 0.077(2) Uani 0.597(3) 1 d PDU A 1
F16A F 0.5149(3) 0.5962(5) 0.2918(3) 0.0629(15) Uani 0.597(3) 1 d PDU A 1
F17A F 0.5414(5) 0.4104(7) 0.3364(3) 0.0627(18) Uani 0.597(3) 1 d PDU A 1
F18A F 0.4217(4) 0.4738(8) 0.3180(3) 0.056(2) Uani 0.597(3) 1 d PDU A 1
C20B C 0.4807(8) 0.3998(11) 0.2366(6) 0.0401(18) Uani 0.203(3) 1 d PDU A 2
C21B C 0.5013(7) 0.4390(10) 0.1706(5) 0.0455(18) Uani 0.203(3) 1 d PDU A 2
C22B C 0.4138(6) 0.4858(9) 0.2571(5) 0.0452(18) Uani 0.203(3) 1 d PDU A 2
C23B C 0.5539(6) 0.4127(12) 0.2884(6) 0.043(2) Uani 0.203(3) 1 d PDU A 2
H23D H 0.5966 0.3587 0.2758 0.064 Uiso 0.203(3) 1 calc PR A 2
H23E H 0.5411 0.3827 0.3305 0.064 Uiso 0.203(3) 1 calc PR A 2
H23F H 0.5706 0.5050 0.2918 0.064 Uiso 0.203(3) 1 calc PR A 2
F13B F 0.5283(8) 0.5611(9) 0.1696(5) 0.068(3) Uani 0.203(3) 1 d PDU A 2
F14B F 0.4417(7) 0.4301(17) 0.1242(6) 0.063(3) Uani 0.203(3) 1 d PDU A 2
F15B F 0.5580(9) 0.3632(15) 0.1533(8) 0.071(4) Uani 0.203(3) 1 d PDU A 2
F16B F 0.4336(6) 0.6097(7) 0.2568(6) 0.066(3) Uani 0.203(3) 1 d PDU A 2
F17B F 0.3983(10) 0.4505(17) 0.3155(7) 0.055(4) Uani 0.203(3) 1 d PDU A 2
F18B F 0.3467(8) 0.467(2) 0.2188(9) 0.066(4) Uani 0.203(3) 1 d PDU A 2
C20C C 0.4808(11) 0.4015(16) 0.2319(12) 0.043(2) Uani 0.063(4) 1 d PDU A 3
C21C C 0.5648(11) 0.415(2) 0.2194(12) 0.044(2) Uani 0.063(4) 1 d PDU A 3
C22C C 0.4269(15) 0.474(2) 0.1761(15) 0.046(2) Uani 0.063(4) 1 d PDU A 3
C23C C 0.470(2) 0.472(3) 0.2960(15) 0.050(3) Uani 0.063(4) 1 d PDU A 3
H23G H 0.5035 0.4298 0.3324 0.075 Uiso 0.063(4) 1 calc PR A 3
H23H H 0.4150 0.4674 0.3029 0.075 Uiso 0.063(4) 1 calc PR A 3
H23I H 0.4858 0.5648 0.2934 0.075 Uiso 0.063(4) 1 calc PR A 3
F13C F 0.5852(17) 0.542(2) 0.2124(17) 0.059(5) Uani 0.063(4) 1 d PDU A 3
F14C F 0.5784(18) 0.357(3) 0.1645(13) 0.057(5) Uani 0.063(4) 1 d PDU A 3
F15C F 0.6177(14) 0.367(3) 0.2653(13) 0.043(5) Uani 0.063(4) 1 d PDU A 3
F16C F 0.456(2) 0.590(2) 0.1659(17) 0.037(5) Uani 0.063(4) 1 d PDU A 3
F17C F 0.3556(15) 0.489(5) 0.192(3) 0.053(5) Uani 0.063(4) 1 d PDU A 3
F18C F 0.421(3) 0.405(4) 0.1223(16) 0.043(5) Uani 0.063(4) 1 d PDU A 3
C20D C 0.4775(9) 0.4025(14) 0.2285(8) 0.0415(19) Uani 0.138(4) 1 d PDU A 4
C21D C 0.5005(12) 0.4659(16) 0.2965(8) 0.045(2) Uani 0.138(4) 1 d PDU A 4
C22D C 0.5543(10) 0.4099(16) 0.1971(8) 0.046(2) Uani 0.138(4) 1 d PDU A 4
C23D C 0.4133(14) 0.483(2) 0.1900(13) 0.054(3) Uani 0.138(4) 1 d PDU A 4
H23J H 0.3655 0.4789 0.2109 0.081 Uiso 0.138(4) 1 calc PR A 4
H23K H 0.4021 0.4487 0.1457 0.081 Uiso 0.138(4) 1 calc PR A 4
H23L H 0.4306 0.5752 0.1885 0.081 Uiso 0.138(4) 1 calc PR A 4
F13D F 0.5397(12) 0.5777(17) 0.2875(12) 0.053(4) Uani 0.138(4) 1 d PDU A 4
F14D F 0.549(2) 0.390(3) 0.3340(13) 0.048(4) Uani 0.138(4) 1 d PDU A 4
F15D F 0.4393(15) 0.495(3) 0.3242(13) 0.049(4) Uani 0.138(4) 1 d PDU A 4
F16D F 0.5751(10) 0.5327(12) 0.1853(8) 0.054(3) Uani 0.138(4) 1 d PDU A 4
F17D F 0.5471(12) 0.3418(19) 0.1441(8) 0.061(4) Uani 0.138(4) 1 d PDU A 4
F18D F 0.6134(8) 0.3639(15) 0.2409(7) 0.050(3) Uani 0.138(4) 1 d PDU A 4
C24A C 0.6123(6) 0.0081(10) 0.1936(6) 0.0327(16) Uani 0.462(4) 1 d PDU A 5
C25A C 0.7002(7) 0.0496(12) 0.2143(6) 0.0448(18) Uani 0.462(4) 1 d PDU A 5
C26A C 0.6080(7) -0.1421(11) 0.1993(5) 0.0430(18) Uani 0.462(4) 1 d PDU A 5
C27A C 0.5929(7) 0.0457(9) 0.1219(5) 0.0272(18) Uani 0.462(4) 1 d PDU A 5
H27A H 0.5382 0.0220 0.1060 0.041 Uiso 0.462(4) 1 calc PR A 5
H27B H 0.6282 -0.0015 0.0966 0.041 Uiso 0.462(4) 1 calc PR A 5
H27C H 0.6000 0.1407 0.1170 0.041 Uiso 0.462(4) 1 calc PR A 5
F19A F 0.7477(8) -0.0132(16) 0.1786(7) 0.071(3) Uani 0.462(4) 1 d PDU A 5
F20A F 0.7244(7) 0.0259(10) 0.2767(5) 0.047(2) Uani 0.462(4) 1 d PDU A 5
F21A F 0.7078(6) 0.1777(9) 0.2042(4) 0.0535(19) Uani 0.462(4) 1 d PDU A 5
F22A F 0.6447(8) -0.2039(17) 0.1554(7) 0.073(3) Uani 0.462(4) 1 d PDU A 5
F23A F 0.5330(5) -0.1803(10) 0.1868(4) 0.068(2) Uani 0.462(4) 1 d PDU A 5
F24A F 0.6378(4) -0.1878(10) 0.2578(4) 0.0495(19) Uani 0.462(4) 1 d PDU A 5
C24B C 0.6125(11) 0.0011(16) 0.1956(9) 0.040(2) Uani 0.080(4) 1 d PDU A 6
C25B C 0.6975(10) 0.064(2) 0.2050(11) 0.045(2) Uani 0.080(4) 1 d PDU A 6
C26B C 0.6275(12) -0.1418(15) 0.2209(10) 0.043(2) Uani 0.080(4) 1 d PDU A 6
C27B C 0.5820(18) 0.003(3) 0.1253(7) 0.040(5) Uani 0.080(4) 1 d PDU A 6
H27D H 0.5282 -0.0318 0.1184 0.060 Uiso 0.080(4) 1 calc PR A 6
H27E H 0.6158 -0.0512 0.1017 0.060 Uiso 0.080(4) 1 calc PR A 6
H27F H 0.5818 0.0939 0.1092 0.060 Uiso 0.080(4) 1 calc PR A 6
F19B F 0.7490(16) -0.019(3) 0.185(2) 0.047(5) Uani 0.080(4) 1 d PDU A 6
F20B F 0.7220(15) 0.088(3) 0.2675(11) 0.056(4) Uani 0.080(4) 1 d PDU A 6
F21B F 0.6966(15) 0.173(2) 0.1722(13) 0.056(5) Uani 0.080(4) 1 d PDU A 6
F22B F 0.648(2) -0.223(2) 0.1770(12) 0.056(5) Uani 0.080(4) 1 d PDU A 6
F23B F 0.5656(14) -0.191(2) 0.2446(14) 0.057(4) Uani 0.080(4) 1 d PDU A 6
F24B F 0.6872(12) -0.136(2) 0.2704(10) 0.060(5) Uani 0.080(4) 1 d PDU A 6
C24C C 0.6166(7) 0.0068(10) 0.1915(7) 0.0346(16) Uani 0.457(5) 1 d PDU A 7
C25C C 0.7024(7) 0.0416(12) 0.2209(6) 0.0419(17) Uani 0.457(5) 1 d PDU A 7
C26C C 0.6039(7) -0.1421(12) 0.1907(5) 0.0429(18) Uani 0.457(5) 1 d PDU A 7
C27C C 0.6022(11) 0.0782(15) 0.1236(7) 0.059(3) Uani 0.457(5) 1 d PDU A 7
H27G H 0.6157 0.1717 0.1293 0.089 Uiso 0.457(5) 1 calc PR A 7
H27H H 0.5467 0.0696 0.1050 0.089 Uiso 0.457(5) 1 calc PR A 7
H27I H 0.6354 0.0379 0.0942 0.089 Uiso 0.457(5) 1 calc PR A 7
F19C F 0.7547(8) 0.0041(16) 0.1818(7) 0.058(2) Uani 0.457(5) 1 d PDU A 7
F20C F 0.7250(8) -0.0188(10) 0.2779(5) 0.057(3) Uani 0.457(5) 1 d PDU A 7
F21C F 0.7111(6) 0.1698(9) 0.2284(4) 0.0548(19) Uani 0.457(5) 1 d PDU A 7
F22C F 0.6570(7) -0.2071(15) 0.1604(6) 0.054(2) Uani 0.457(5) 1 d PDU A 7
F23C F 0.5329(5) -0.1708(10) 0.1597(4) 0.0560(19) Uani 0.457(5) 1 d PDU A 7
F24C F 0.6096(5) -0.1961(10) 0.2501(4) 0.0503(19) Uani 0.457(5) 1 d PDU A 7


_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
N1 C1 1.310(3) . ?
N1 H1A 0.86(2) . ?
N1 H1B 0.86(2) . ?
C1 C6 1.439(4) . ?
C1 C2 1.443(3) . ?
C2 C3 1.356(3) . ?
C2 C7 1.494(3) . ?
C3 C4 1.431(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.422(3) . ?
C4 C5 1.429(3) . ?
C5 C6 1.357(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.501(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.424(3) 3_667 ?
C9 C10 1.427(3) . ?
C10 C11 1.359(3) . ?
C10 H10 0.9500 . ?
C11 C9 1.424(3) 3_667 ?
C11 H11 0.9500 . ?
C12 O1 1.383(2) . ?
C12 C15 1.512(4) . ?
C12 C13 1.544(3) . ?
C12 C14 1.545(4) . ?
C13 F1 1.323(3) . ?
C13 F2 1.330(3) . ?
C13 F3 1.332(3) . ?
C14 F5 1.312(4) . ?
C14 F6 1.334(4) . ?
C14 F4 1.341(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O2 1.372(3) . ?
C16 C19 1.516(4) . ?
C16 C17 1.533(4) . ?
C16 C18 1.546(4) . ?
C17 F9 1.320(4) . ?
C17 F7 1.330(4) . ?
C17 F8 1.335(3) . ?
C18 F11 1.315(3) . ?
C18 F10 1.341(4) . ?
C18 F12 1.350(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Al1 O3 1.7133(18) . ?
Al1 O2 1.7243(16) . ?
Al1 O4 1.7460(15) . ?
Al1 O1 1.7654(15) . ?
O3 C20B 1.343(11) . ?
O3 C20D 1.363(13) . ?
O3 C20C 1.365(15) . ?
O3 C20A 1.372(5) . ?
O4 C24A 1.336(15) . ?
O4 C24B 1.34(2) . ?
O4 C24C 1.420(17) . ?
C28 Cl2 0.618(9) 3_557 ?
C28 C28 1.30(2) 3_557 ?
C28 Cl2 1.704(9) . ?
C28 Cl1 1.710(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
Cl1 Cl2 1.181(5) 3_557 ?
Cl2 C28 0.618(10) 3_557 ?
Cl2 Cl1 1.181(5) 3_557 ?
Cl2 Cl2 2.207(7) 3_557 ?
C20A C22A 1.522(7) . ?
C20A C23A 1.541(7) . ?
C20A C21A 1.546(7) . ?
C21A F15A 1.265(7) . ?
C21A F13A 1.328(6) . ?
C21A F14A 1.355(8) . ?
C22A F17A 1.307(6) . ?
C22A F16A 1.345(6) . ?
C22A F18A 1.348(7) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C20B C21B 1.516(12) . ?
C20B C23B 1.540(14) . ?
C20B C22B 1.548(12) . ?
C21B F14B 1.307(11) . ?
C21B F13B 1.325(10) . ?
C21B F15B 1.329(12) . ?
C22B F16B 1.304(10) . ?
C22B F18B 1.319(12) . ?
C22B F17B 1.327(12) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C20C C21C 1.505(15) . ?
C20C C23C 1.546(18) . ?
C20C C22C 1.561(15) . ?
C21C F15C 1.313(14) . ?
C21C F14C 1.331(14) . ?
C21C F13C 1.351(14) . ?
C22C F18C 1.310(14) . ?
C22C F16C 1.314(14) . ?
C22C F17C 1.317(14) . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C20D C23D 1.510(16) . ?
C20D C22D 1.551(14) . ?
C20D C21D 1.553(14) . ?
C21D F15D 1.298(13) . ?
C21D F14D 1.306(14) . ?
C21D F13D 1.346(13) . ?
C22D F17D 1.290(13) . ?
C22D F16D 1.330(13) . ?
C22D F18D 1.347(14) . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24A C27A 1.528(12) . ?
C24A C26A 1.533(11) . ?
C24A C25A 1.565(11) . ?
C25A F20A 1.326(10) . ?
C25A F21A 1.328(10) . ?
C25A F19A 1.339(10) . ?
C26A F23A 1.333(10) . ?
C26A F22A 1.335(10) . ?
C26A F24A 1.334(10) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C24B C27B 1.480(17) . ?
C24B C26B 1.554(15) . ?
C24B C25B 1.578(15) . ?
C25B F21B 1.306(13) . ?
C25B F20B 1.329(14) . ?
C25B F19B 1.332(13) . ?
C26B F22B 1.311(13) . ?
C26B F23B 1.327(13) . ?
C26B F24B 1.345(14) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C24C C26C 1.528(12) . ?
C24C C25C 1.552(11) . ?
C24C C27C 1.574(14) . ?
C25C F21C 1.317(10) . ?
C25C F20C 1.343(10) . ?
C25C F19C 1.347(10) . ?
C26C F23C 1.327(10) . ?
C26C F24C 1.341(10) . ?
C26C F22C 1.350(10) . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?

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 N1 H1A 122(2) . . ?
C1 N1 H1B 125(2) . . ?
H1A N1 H1B 113(3) . . ?
N1 C1 C6 120.2(2) . . ?
N1 C1 C2 119.1(2) . . ?
C6 C1 C2 120.7(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C7 122.2(2) . . ?
C1 C2 C7 119.5(2) . . ?
C2 C3 C4 122.6(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C9 C4 C5 121.2(2) . . ?
C9 C4 C3 121.7(2) . . ?
C5 C4 C3 117.1(2) . . ?
C6 C5 C4 122.9(2) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C8 121.7(2) . . ?
C1 C6 C8 120.1(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C11 121.6(2) . 3_667 ?
C4 C9 C10 121.9(2) . . ?
C11 C9 C10 116.4(2) 3_667 . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C9 121.9(2) . 3_667 ?
C10 C11 H11 119.1 . . ?
C9 C11 H11 119.1 3_667 . ?
O1 C12 C15 114.72(19) . . ?
O1 C12 C13 107.29(18) . . ?
C15 C12 C13 108.4(2) . . ?
O1 C12 C14 107.0(2) . . ?
C15 C12 C14 109.4(2) . . ?
C13 C12 C14 110.0(2) . . ?
F1 C13 F2 106.6(2) . . ?
F1 C13 F3 107.4(2) . . ?
F2 C13 F3 106.4(2) . . ?
F1 C13 C12 110.1(2) . . ?
F2 C13 C12 113.0(2) . . ?
F3 C13 C12 112.9(2) . . ?
F5 C14 F6 107.4(3) . . ?
F5 C14 F4 107.4(2) . . ?
F6 C14 F4 106.6(2) . . ?
F5 C14 C12 110.3(2) . . ?
F6 C14 C12 113.1(2) . . ?
F4 C14 C12 111.8(2) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C19 115.1(2) . . ?
O2 C16 C17 107.3(2) . . ?
C19 C16 C17 109.8(2) . . ?
O2 C16 C18 107.9(2) . . ?
C19 C16 C18 107.9(2) . . ?
C17 C16 C18 108.7(2) . . ?
F9 C17 F7 107.1(3) . . ?
F9 C17 F8 105.9(2) . . ?
F7 C17 F8 106.5(3) . . ?
F9 C17 C16 113.8(2) . . ?
F7 C17 C16 110.1(2) . . ?
F8 C17 C16 113.0(2) . . ?
F11 C18 F10 106.2(3) . . ?
F11 C18 F12 106.8(2) . . ?
F10 C18 F12 106.3(2) . . ?
F11 C18 C16 110.7(2) . . ?
F10 C18 C16 113.7(2) . . ?
F12 C18 C16 112.8(2) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 Al1 O2 110.50(9) . . ?
O3 Al1 O4 114.42(8) . . ?
O2 Al1 O4 110.32(8) . . ?
O3 Al1 O1 108.76(9) . . ?
O2 Al1 O1 113.47(8) . . ?
O4 Al1 O1 98.99(7) . . ?
C12 O1 Al1 133.66(14) . . ?
C16 O2 Al1 147.99(16) . . ?
C20B O3 C20D 7.2(10) . . ?
C20B O3 C20C 4.1(12) . . ?
C20D O3 C20C 3.5(13) . . ?
C20B O3 C20A 7.5(6) . . ?
C20D O3 C20A 2.7(8) . . ?
C20C O3 C20A 3.4(12) . . ?
C20B O3 Al1 150.9(6) . . ?
C20D O3 Al1 152.5(7) . . ?
C20C O3 Al1 150.7(9) . . ?
C20A O3 Al1 149.8(3) . . ?
C24A O4 C24B 3.5(9) . . ?
C24A O4 C24C 1.4(7) . . ?
C24B O4 C24C 4.3(8) . . ?
C24A O4 Al1 139.1(4) . . ?
C24B O4 Al1 139.8(8) . . ?
C24C O4 Al1 140.1(4) . . ?
Cl2 C28 C28 120.5(19) 3_557 3_557 ?
Cl2 C28 Cl2 138.8(15) 3_557 . ?
C28 C28 Cl2 18.2(6) 3_557 . ?
Cl2 C28 Cl1 25.3(10) 3_557 . ?
C28 C28 Cl1 96.5(10) 3_557 . ?
Cl2 C28 Cl1 114.5(5) . . ?
Cl2 C28 H28A 99.9 3_557 . ?
C28 C28 H28A 120.0 3_557 . ?
Cl2 C28 H28A 108.7 . . ?
Cl1 C28 H28A 108.9 . . ?
Cl2 C28 H28B 89.7 3_557 . ?
C28 C28 H28B 114.4 3_557 . ?
Cl2 C28 H28B 108.6 . . ?
Cl1 C28 H28B 108.3 . . ?
H28A C28 H28B 107.6 . . ?
Cl2 Cl1 C28 12.9(5) 3_557 . ?
C28 Cl2 Cl1 141.8(15) 3_557 3_557 ?
C28 Cl2 C28 41.2(15) 3_557 . ?
Cl1 Cl2 C28 102.0(4) 3_557 . ?
C28 Cl2 Cl2 30.6(12) 3_557 3_557 ?
Cl1 Cl2 Cl2 112.4(4) 3_557 3_557 ?
C28 Cl2 Cl2 10.6(4) . 3_557 ?
O3 C20A C22A 110.0(4) . . ?
O3 C20A C23A 113.7(4) . . ?
C22A C20A C23A 108.8(5) . . ?
O3 C20A C21A 106.8(4) . . ?
C22A C20A C21A 109.7(4) . . ?
C23A C20A C21A 107.8(4) . . ?
F15A C21A F13A 109.6(5) . . ?
F15A C21A F14A 104.7(6) . . ?
F13A C21A F14A 106.0(6) . . ?
F15A C21A C20A 114.7(5) . . ?
F13A C21A C20A 111.8(5) . . ?
F14A C21A C20A 109.5(5) . . ?
F17A C22A F16A 106.4(5) . . ?
F17A C22A F18A 107.0(5) . . ?
F16A C22A F18A 106.2(5) . . ?
F17A C22A C20A 111.6(5) . . ?
F16A C22A C20A 114.2(5) . . ?
F18A C22A C20A 111.1(5) . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O3 C20B C21B 109.7(8) . . ?
O3 C20B C23B 110.1(9) . . ?
C21B C20B C23B 109.8(9) . . ?
O3 C20B C22B 106.3(8) . . ?
C21B C20B C22B 112.1(9) . . ?
C23B C20B C22B 108.8(9) . . ?
F14B C21B F13B 107.0(10) . . ?
F14B C21B F15B 106.7(10) . . ?
F13B C21B F15B 105.5(10) . . ?
F14B C21B C20B 113.0(9) . . ?
F13B C21B C20B 112.7(8) . . ?
F15B C21B C20B 111.4(10) . . ?
F16B C22B F18B 110.0(11) . . ?
F16B C22B F17B 110.6(10) . . ?
F18B C22B F17B 104.0(11) . . ?
F16B C22B C20B 109.9(8) . . ?
F18B C22B C20B 111.7(11) . . ?
F17B C22B C20B 110.5(10) . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O3 C20C C21C 115.1(13) . . ?
O3 C20C C23C 109.0(13) . . ?
C21C C20C C23C 109.7(13) . . ?
O3 C20C C22C 107.7(12) . . ?
C21C C20C C22C 108.1(12) . . ?
C23C C20C C22C 106.9(13) . . ?
F15C C21C F14C 105.8(14) . . ?
F15C C21C F13C 105.7(13) . . ?
F14C C21C F13C 104.5(13) . . ?
F15C C21C C20C 114.9(13) . . ?
F14C C21C C20C 113.2(13) . . ?
F13C C21C C20C 111.9(13) . . ?
F18C C22C F16C 109.2(14) . . ?
F18C C22C F17C 108.1(14) . . ?
F16C C22C F17C 108.6(14) . . ?
F18C C22C C20C 110.4(13) . . ?
F16C C22C C20C 110.2(13) . . ?
F17C C22C C20C 110.2(13) . . ?
C20C C23C H23G 109.5 . . ?
C20C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C20C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
O3 C20D C23D 111.2(12) . . ?
O3 C20D C22D 111.2(10) . . ?
C23D C20D C22D 110.5(12) . . ?
O3 C20D C21D 110.7(11) . . ?
C23D C20D C21D 109.2(11) . . ?
C22D C20D C21D 103.9(10) . . ?
F15D C21D F14D 110.6(14) . . ?
F15D C21D F13D 108.8(13) . . ?
F14D C21D F13D 107.3(13) . . ?
F15D C21D C20D 112.2(12) . . ?
F14D C21D C20D 110.7(12) . . ?
F13D C21D C20D 106.9(11) . . ?
F17D C22D F16D 110.0(12) . . ?
F17D C22D F18D 111.3(13) . . ?
F16D C22D F18D 104.7(11) . . ?
F17D C22D C20D 110.3(11) . . ?
F16D C22D C20D 112.8(12) . . ?
F18D C22D C20D 107.5(10) . . ?
C20D C23D H23J 109.5 . . ?
C20D C23D H23K 109.5 . . ?
H23J C23D H23K 109.5 . . ?
C20D C23D H23L 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
O4 C24A C27A 116.6(8) . . ?
O4 C24A C26A 109.7(8) . . ?
C27A C24A C26A 108.5(8) . . ?
O4 C24A C25A 108.3(8) . . ?
C27A C24A C25A 105.7(8) . . ?
C26A C24A C25A 107.6(8) . . ?
F20A C25A F21A 108.0(9) . . ?
F20A C25A F19A 108.8(9) . . ?
F21A C25A F19A 107.4(9) . . ?
F20A C25A C24A 112.2(8) . . ?
F21A C25A C24A 109.4(8) . . ?
F19A C25A C24A 110.9(9) . . ?
F23A C26A F22A 105.4(9) . . ?
F23A C26A F24A 108.2(8) . . ?
F22A C26A F24A 107.5(9) . . ?
F23A C26A C24A 109.3(8) . . ?
F22A C26A C24A 112.5(9) . . ?
F24A C26A C24A 113.5(8) . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O4 C24B C27B 115.9(14) . . ?
O4 C24B C26B 108.8(11) . . ?
C27B C24B C26B 111.5(13) . . ?
O4 C24B C25B 108.6(12) . . ?
C27B C24B C25B 108.0(13) . . ?
C26B C24B C25B 103.1(11) . . ?
F21B C25B F20B 109.3(13) . . ?
F21B C25B F19B 109.4(14) . . ?
F20B C25B F19B 107.3(13) . . ?
F21B C25B C24B 109.6(12) . . ?
F20B C25B C24B 110.8(12) . . ?
F19B C25B C24B 110.4(13) . . ?
F22B C26B F23B 109.1(13) . . ?
F22B C26B F24B 108.2(13) . . ?
F23B C26B F24B 107.3(13) . . ?
F22B C26B C24B 113.4(13) . . ?
F23B C26B C24B 111.9(12) . . ?
F24B C26B C24B 106.7(11) . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O4 C24C C26C 108.6(8) . . ?
O4 C24C C25C 105.1(8) . . ?
C26C C24C C25C 110.8(8) . . ?
O4 C24C C27C 110.0(10) . . ?
C26C C24C C27C 116.3(10) . . ?
C25C C24C C27C 105.5(9) . . ?
F21C C25C F20C 109.5(9) . . ?
F21C C25C F19C 106.1(9) . . ?
F20C C25C F19C 105.6(9) . . ?
F21C C25C C24C 110.9(8) . . ?
F20C C25C C24C 112.5(9) . . ?
F19C C25C C24C 111.9(9) . . ?
F23C C26C F24C 107.4(9) . . ?
F23C C26C F22C 107.4(9) . . ?
F24C C26C F22C 105.2(9) . . ?
F23C C26C C24C 110.0(8) . . ?
F24C C26C C24C 113.8(8) . . ?
F22C C26C C24C 112.6(9) . . ?
C24C C27C H27G 109.5 . . ?
C24C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C24C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1975311'
loop_
_audit_author_name
_audit_author_address
'Yuanting Su'
;Soochow University
China
;
_audit_update_record             
;
2020-02-08 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_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 H12 Al F24 O4, C15 H20 N'
_chemical_formula_sum            'C31 H32 Al F24 N O4'
_chemical_formula_weight         965.55
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.8150(7)
_cell_length_b                   14.6000(7)
_cell_length_c                   19.3430(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.0995(15)
_cell_angle_gamma                90
_cell_volume                     3871.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.206
_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            blue
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20376
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7615
_reflns_number_total             8820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.738
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.021
_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)+(0.0506P)²+2.8761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C2(H2), C15(H15)
2.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C19(H19A,H19B,
 H19C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.74772(3) 0.13480(3) 0.24473(2) 0.01275(10) Uani 1 1 d . . . . .
N1 N 1.13709(9) 0.19848(9) 0.57401(7) 0.0198(3) Uani 1 1 d . . . . .
H1A H 1.086105 0.218978 0.592408 0.024 Uiso 1 1 calc R . . . .
H1B H 1.138343 0.141447 0.559417 0.024 Uiso 1 1 calc R . . . .
O4 O 0.78375(8) 0.19843(7) 0.17644(6) 0.0201(2) Uani 1 1 d . . . . .
O1 O 0.62443(8) 0.15681(8) 0.24777(5) 0.0192(2) Uani 1 1 d . . . . .
F15 F 1.01970(8) 0.25493(7) 0.42481(6) 0.0352(3) Uani 1 1 d . . . . .
F18 F 0.98579(9) 0.08386(8) 0.46057(6) 0.0417(3) Uani 1 1 d . . . . .
O3 O 0.80884(8) 0.16375(8) 0.32570(5) 0.0187(2) Uani 1 1 d . . . . .
F11 F 0.80065(9) -0.13948(8) 0.09660(6) 0.0377(3) Uani 1 1 d . . . . .
F3 F 0.61171(7) 0.25696(9) 0.09870(6) 0.0360(3) Uani 1 1 d . . . . .
F5 F 0.87023(8) 0.40756(7) 0.11370(6) 0.0336(2) Uani 1 1 d . . . . .
O2 O 0.77749(8) 0.02147(7) 0.23162(6) 0.0192(2) Uani 1 1 d . . . . .
F17 F 0.88723(9) 0.00186(7) 0.39160(6) 0.0384(3) Uani 1 1 d . . . . .
F12 F 0.91055(7) -0.05909(8) 0.15774(6) 0.0351(3) Uani 1 1 d . . . . .
F8 F 0.85822(8) -0.14653(8) 0.26957(6) 0.0361(3) Uani 1 1 d . . . . .
F14 F 0.86893(9) 0.27923(8) 0.43556(6) 0.0395(3) Uani 1 1 d . . . . .
F10 F 0.79850(8) 0.00750(8) 0.08862(6) 0.0350(3) Uani 1 1 d . . . . .
F1 F 0.72676(9) 0.22764(9) 0.03727(5) 0.0381(3) Uani 1 1 d . . . . .
F9 F 0.71210(8) -0.12873(8) 0.29385(6) 0.0350(3) Uani 1 1 d . . . . .
F16 F 0.83083(9) 0.10051(9) 0.45761(6) 0.0397(3) Uani 1 1 d . . . . .
C5 C 1.29544(10) 0.21859(10) 0.53834(7) 0.0138(3) Uani 1 1 d . . . . .
F13 F 0.92489(9) 0.31490(7) 0.34084(6) 0.0365(3) Uani 1 1 d . . . . .
F19 F 0.52590(10) 0.30855(8) 0.28931(7) 0.0467(3) Uani 1 1 d . . . . .
F20 F 0.48410(9) 0.23807(8) 0.37788(6) 0.0384(3) Uani 1 1 d . . . . .
F6 F 0.93505(8) 0.32002(9) 0.19561(6) 0.0431(3) Uani 1 1 d . . . . .
F2 F 0.68711(9) 0.36701(8) 0.05452(6) 0.0398(3) Uani 1 1 d . . . . .
F7 F 0.73935(10) -0.21657(7) 0.20947(7) 0.0438(3) Uani 1 1 d . . . . .
F24 F 0.38809(8) 0.11533(10) 0.29432(8) 0.0500(3) Uani 1 1 d . . . . .
C14 C 1.41768(10) 0.53366(10) 0.52676(8) 0.0158(3) Uani 1 1 d . . . . .
H14 H 1.361884 0.556785 0.545148 0.019 Uiso 1 1 calc R . . . .
F4 F 0.91138(8) 0.27046(8) 0.09103(6) 0.0385(3) Uani 1 1 d . . . . .
C10 C 1.29830(11) 0.11975(10) 0.51468(8) 0.0184(3) Uani 1 1 d . . . . .
H10 H 1.267973 0.081039 0.548844 0.022 Uiso 1 1 calc R . . . .
C13 C 1.43200(10) 0.43702(10) 0.52399(7) 0.0141(3) Uani 1 1 d . . . . .
C3 C 1.36197(10) 0.37430(10) 0.54416(7) 0.0141(3) Uani 1 1 d . . . . .
F21 F 0.63533(9) 0.26248(11) 0.36851(8) 0.0593(4) Uani 1 1 d . . . . .
C4 C 1.36715(10) 0.27905(10) 0.52808(7) 0.0144(3) Uani 1 1 d . . . . .
H4 H 1.423168 0.256980 0.509392 0.017 Uiso 1 1 calc R . . . .
C2 C 1.28184(10) 0.40385(10) 0.57881(7) 0.0155(3) Uani 1 1 d . . . . .
H2 H 1.279577 0.466061 0.592903 0.019 Uiso 1 1 calc R . . . .
C16 C 0.77122(11) 0.28690(10) 0.15284(8) 0.0167(3) Uani 1 1 d . . . . .
C15 C 1.48210(10) 0.59353(10) 0.50367(8) 0.0153(3) Uani 1 1 d . . . . .
H15 H 1.469704 0.657387 0.505980 0.018 Uiso 1 1 calc R . . . .
C21 C 0.81589(12) -0.06178(11) 0.13383(9) 0.0232(3) Uani 1 1 d . . . . .
F22 F 0.46357(9) 0.04639(11) 0.21911(9) 0.0669(5) Uani 1 1 d . . . . .
C28 C 0.55920(11) 0.14726(11) 0.29540(8) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.74978(10) -0.05397(10) 0.19201(7) 0.0158(3) Uani 1 1 d . . . . .
C6 C 1.21159(10) 0.25319(10) 0.56830(7) 0.0142(3) Uani 1 1 d . . . . .
F23 F 0.42981(9) 0.18763(12) 0.20565(7) 0.0567(4) Uani 1 1 d . . . . .
C24 C 0.90230(11) 0.15704(10) 0.35887(7) 0.0163(3) Uani 1 1 d . . . . .
C22 C 0.76555(12) -0.13730(11) 0.24099(9) 0.0240(3) Uani 1 1 d . . . . .
C7 C 1.12299(11) 0.38016(11) 0.62768(8) 0.0204(3) Uani 1 1 d . . . . .
H7 H 1.098165 0.326948 0.652873 0.024 Uiso 1 1 calc R . . . .
C12 C 1.40207(12) 0.08494(11) 0.51153(10) 0.0249(3) Uani 1 1 d . . . . .
H12A H 1.430161 0.116351 0.473907 0.037 Uiso 1 1 calc GR . . . .
H12B H 1.400475 0.018837 0.502671 0.037 Uiso 1 1 calc GR . . . .
H12C H 1.442065 0.097332 0.556000 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.97807(11) 0.12874(12) 0.31146(9) 0.0240(3) Uani 1 1 d . . . . .
H27A H 0.958950 0.070169 0.289071 0.036 Uiso 1 1 calc GR . . . .
H27B H 1.041966 0.122241 0.339277 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.981772 0.175712 0.275688 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.87182(12) 0.32182(12) 0.13770(9) 0.0235(3) Uani 1 1 d . . . . .
C23 C 0.64367(11) -0.05250(12) 0.15895(8) 0.0222(3) Uani 1 1 d . . . . .
H23A H 0.600684 -0.052691 0.195634 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.630431 -0.106733 0.129436 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.631717 0.002865 0.130528 0.033 Uiso 1 1 calc GR . . . .
C26 C 0.90144(13) 0.08641(11) 0.41800(8) 0.0244(3) Uani 1 1 d . . . . .
C1 C 1.20879(10) 0.34691(10) 0.59247(7) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.73155(13) 0.35300(11) 0.20406(9) 0.0247(3) Uani 1 1 d . . . . .
H19A H 0.665671 0.334051 0.211741 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.729354 0.415128 0.184761 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.774267 0.352087 0.248454 0.037 Uiso 1 1 calc GR . . . .
C9 C 1.15059(13) 0.45571(13) 0.68105(9) 0.0291(4) Uani 1 1 d . . . . .
H9A H 1.204969 0.434939 0.714761 0.044 Uiso 1 1 calc GR . . . .
H9B H 1.094378 0.470029 0.705454 0.044 Uiso 1 1 calc GR . . . .
H9C H 1.170158 0.510649 0.657184 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.45919(13) 0.12455(15) 0.25319(11) 0.0359(4) Uani 1 1 d . . . . .
C29 C 0.55064(13) 0.23959(13) 0.33260(9) 0.0277(4) Uani 1 1 d . . . . .
C25 C 0.92895(12) 0.25188(11) 0.39084(8) 0.0231(3) Uani 1 1 d . . . . .
C8 C 1.04091(13) 0.41141(15) 0.57222(11) 0.0370(5) Uani 1 1 d . . . . .
H8A H 1.060853 0.467401 0.549875 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.981988 0.423617 0.594183 0.056 Uiso 1 1 calc GR . . . .
H8C H 1.027354 0.363208 0.537096 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.69984(12) 0.28445(12) 0.08492(8) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.58619(15) 0.07334(14) 0.34940(11) 0.0379(5) Uani 1 1 d . . . . .
H31A H 0.592804 0.014579 0.325950 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.535007 0.068561 0.380067 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.648203 0.089107 0.377089 0.057 Uiso 1 1 calc GR . . . .
C11 C 1.23757(14) 0.10893(13) 0.44327(10) 0.0317(4) Uani 1 1 d . . . . .
H11A H 1.171312 0.131662 0.445631 0.047 Uiso 1 1 calc GR . . . .
H11B H 1.234851 0.044092 0.430067 0.047 Uiso 1 1 calc GR . . . .
H11C H 1.267725 0.144127 0.408454 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O4 1.7372(11) . ?
Al1 O1 1.7414(11) . ?
Al1 O3 1.7372(11) . ?
Al1 O2 1.7312(11) . ?
N1 C6 1.3182(19) . ?
O4 C16 1.3738(18) . ?
O1 C28 1.3732(18) . ?
F15 C25 1.3423(18) . ?
F18 C26 1.3418(19) . ?
O3 C24 1.3724(17) . ?
F11 C21 1.3464(19) . ?
F3 C17 1.3397(19) . ?
F5 C18 1.3343(19) . ?
O2 C20 1.3690(17) . ?
F17 C26 1.341(2) . ?
F12 C21 1.3328(19) . ?
F8 C22 1.337(2) . ?
F14 C25 1.331(2) . ?
F10 C21 1.339(2) . ?
F1 C17 1.327(2) . ?
F9 C22 1.339(2) . ?
F16 C26 1.329(2) . ?
C5 C10 1.516(2) . ?
C5 C4 1.360(2) . ?
C5 C6 1.449(2) . ?
F13 C25 1.3311(19) . ?
F19 C29 1.327(2) . ?
F20 C29 1.346(2) . ?
F6 C18 1.3329(19) . ?
F2 C17 1.343(2) . ?
F7 C22 1.337(2) . ?
F24 C30 1.345(2) . ?
C14 C13 1.427(2) . ?
C14 C15 1.361(2) . ?
F4 C18 1.341(2) . ?
C10 C12 1.529(2) . ?
C10 C11 1.533(2) . ?
C13 C3 1.4212(19) . ?
C13 C15 1.432(2) 3_866 ?
C3 C4 1.429(2) . ?
C3 C2 1.430(2) . ?
F21 C29 1.327(2) . ?
C2 C1 1.358(2) . ?
C16 C18 1.542(2) . ?
C16 C19 1.532(2) . ?
C16 C17 1.543(2) . ?
C21 C20 1.539(2) . ?
F22 C30 1.323(2) . ?
C28 C30 1.551(2) . ?
C28 C29 1.540(2) . ?
C28 C31 1.516(2) . ?
C20 C22 1.541(2) . ?
C20 C23 1.525(2) . ?
C6 C1 1.448(2) . ?
F23 C30 1.329(3) . ?
C24 C27 1.531(2) . ?
C24 C26 1.541(2) . ?
C24 C25 1.542(2) . ?
C7 C1 1.518(2) . ?
C7 C9 1.526(2) . ?
C7 C8 1.531(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Al1 O1 107.48(6) . . ?
O3 Al1 O4 113.73(6) . . ?
O3 Al1 O1 107.04(5) . . ?
O2 Al1 O4 107.71(6) . . ?
O2 Al1 O1 115.61(6) . . ?
O2 Al1 O3 105.47(5) . . ?
C16 O4 Al1 136.00(10) . . ?
C28 O1 Al1 136.86(10) . . ?
C24 O3 Al1 136.77(10) . . ?
C20 O2 Al1 142.74(10) . . ?
C4 C5 C10 121.82(13) . . ?
C4 C5 C6 117.72(13) . . ?
C6 C5 C10 120.30(12) . . ?
C15 C14 C13 121.56(14) . . ?
C5 C10 C12 112.82(12) . . ?
C5 C10 C11 109.78(13) . . ?
C12 C10 C11 109.95(14) . . ?
C14 C13 C15 116.56(13) . 3_866 ?
C3 C13 C14 121.64(13) . . ?
C3 C13 C15 121.71(13) . 3_866 ?
C13 C3 C4 120.88(13) . . ?
C13 C3 C2 121.81(13) . . ?
C4 C3 C2 117.27(13) . . ?
C5 C4 C3 122.90(13) . . ?
C1 C2 C3 122.92(13) . . ?
O4 C16 C18 107.12(12) . . ?
O4 C16 C19 114.69(12) . . ?
O4 C16 C17 107.59(12) . . ?
C18 C16 C17 110.01(12) . . ?
C19 C16 C18 108.51(13) . . ?
C19 C16 C17 108.87(13) . . ?
C14 C15 C13 121.88(13) . 3_866 ?
F11 C21 C20 112.70(13) . . ?
F12 C21 F11 106.99(13) . . ?
F12 C21 F10 107.07(14) . . ?
F12 C21 C20 112.93(13) . . ?
F10 C21 F11 106.47(14) . . ?
F10 C21 C20 110.30(13) . . ?
O1 C28 C30 106.51(13) . . ?
O1 C28 C29 108.62(13) . . ?
O1 C28 C31 114.12(13) . . ?
C29 C28 C30 108.56(13) . . ?
C31 C28 C30 109.74(16) . . ?
C31 C28 C29 109.14(15) . . ?
O2 C20 C21 108.59(12) . . ?
O2 C20 C22 106.41(12) . . ?
O2 C20 C23 114.27(12) . . ?
C21 C20 C22 109.86(13) . . ?
C23 C20 C21 108.72(12) . . ?
C23 C20 C22 108.93(13) . . ?
N1 C6 C5 119.57(13) . . ?
N1 C6 C1 119.56(13) . . ?
C1 C6 C5 120.87(12) . . ?
O3 C24 C27 114.35(12) . . ?
O3 C24 C26 107.55(12) . . ?
O3 C24 C25 106.71(12) . . ?
C27 C24 C26 109.42(13) . . ?
C27 C24 C25 109.60(13) . . ?
C26 C24 C25 109.06(12) . . ?
F8 C22 F9 106.50(14) . . ?
F8 C22 C20 112.90(13) . . ?
F9 C22 C20 110.27(13) . . ?
F7 C22 F8 107.02(14) . . ?
F7 C22 F9 106.58(14) . . ?
F7 C22 C20 113.16(14) . . ?
C1 C7 C9 113.01(13) . . ?
C1 C7 C8 109.43(14) . . ?
C9 C7 C8 111.10(14) . . ?
F5 C18 F4 106.32(13) . . ?
F5 C18 C16 113.56(13) . . ?
F6 C18 F5 106.96(14) . . ?
F6 C18 F4 105.99(14) . . ?
F6 C18 C16 110.27(13) . . ?
F4 C18 C16 113.27(14) . . ?
F18 C26 C24 112.85(13) . . ?
F17 C26 F18 106.45(14) . . ?
F17 C26 C24 110.35(13) . . ?
F16 C26 F18 107.11(14) . . ?
F16 C26 F17 106.18(14) . . ?
F16 C26 C24 113.45(14) . . ?
C2 C1 C6 117.73(13) . . ?
C2 C1 C7 122.11(13) . . ?
C6 C1 C7 120.04(13) . . ?
F24 C30 C28 112.21(16) . . ?
F22 C30 F24 106.86(17) . . ?
F22 C30 C28 110.73(15) . . ?
F22 C30 F23 106.37(18) . . ?
F23 C30 F24 107.20(16) . . ?
F23 C30 C28 113.08(16) . . ?
F19 C29 F20 106.24(14) . . ?
F19 C29 F21 106.31(17) . . ?
F19 C29 C28 113.46(14) . . ?
F20 C29 C28 112.81(15) . . ?
F21 C29 F20 107.00(15) . . ?
F21 C29 C28 110.57(14) . . ?
F15 C25 C24 112.85(13) . . ?
F14 C25 F15 106.92(13) . . ?
F14 C25 C24 113.13(13) . . ?
F13 C25 F15 106.60(13) . . ?
F13 C25 F14 106.92(14) . . ?
F13 C25 C24 110.04(12) . . ?
F3 C17 F2 106.43(14) . . ?
F3 C17 C16 109.79(13) . . ?
F1 C17 F3 106.90(14) . . ?
F1 C17 F2 106.83(14) . . ?
F1 C17 C16 113.68(14) . . ?
F2 C17 C16 112.79(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
