# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 1868136'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C11 H21 Si'
_chemical_formula_sum            'C35 H21 Al2 F55 O6 Si'
_chemical_formula_weight         1664.57
# start Validation Reply Form
_vrf_PLAT911_P-1_a               
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          9 Report
RESPONSE: Reflections missing due to overexposure.
;
# end Validation Reply Form
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4039(2)
_cell_length_b                   12.6820(3)
_cell_length_c                   21.4037(5)
_cell_angle_alpha                88.2350(10)
_cell_angle_beta                 80.1750(10)
_cell_angle_gamma                82.3730(10)
_cell_volume                     2757.92(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9277
_cell_measurement_theta_min      4.732
_cell_measurement_theta_max      62.900

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.305
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82248
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.966
_diffrn_reflns_theta_max         31.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17826
_reflns_number_gt                14520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+1.3679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17826
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     12866
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_10 O 0.161(3) 0.605(3) 0.9108(12) 0.020(5) Uani 0.156(3) 1 d D U P A 3
C1_10 C 0.2279(17) 0.5543(13) 0.8561(10) 0.017(3) Uani 0.156(3) 1 d D U P A 3
C2_10 C 0.3305(12) 0.6262(10) 0.8260(6) 0.033(3) Uani 0.156(3) 1 d D U P A 3
F1_10 F 0.2765(12) 0.7286(10) 0.8239(7) 0.040(3) Uani 0.156(3) 1 d D U P A 3
F2_10 F 0.380(3) 0.590(2) 0.7684(9) 0.042(5) Uani 0.156(3) 1 d D U P A 3
F3_10 F 0.4337(8) 0.6210(9) 0.8566(5) 0.042(2) Uani 0.156(3) 1 d D U P A 3
C3_10 C 0.2989(11) 0.4476(9) 0.8769(5) 0.030(2) Uani 0.156(3) 1 d D U P A 3
F4_10 F 0.2106(10) 0.3816(6) 0.8911(4) 0.042(2) Uani 0.156(3) 1 d D U P A 3
F5_10 F 0.3613(12) 0.4649(9) 0.9249(5) 0.031(2) Uani 0.156(3) 1 d D U P A 3
F6_10 F 0.391(2) 0.406(2) 0.8307(11) 0.037(4) Uani 0.156(3) 1 d D U P A 3
C4_10 C 0.1300(12) 0.5396(11) 0.8121(7) 0.023(2) Uani 0.156(3) 1 d D U P A 3
F7_10 F 0.0275(10) 0.5083(9) 0.8481(6) 0.026(2) Uani 0.156(3) 1 d D U P A 3
F8_10 F 0.182(3) 0.465(2) 0.7700(14) 0.028(4) Uani 0.156(3) 1 d D U P A 3
F9_10 F 0.1006(14) 0.6300(9) 0.7824(6) 0.036(3) Uani 0.156(3) 1 d D U P A 3
O1_6 O -0.11273(9) 0.67432(7) 0.94794(4) 0.01734(17) Uani 1 1 d D U . . .
C1_6 C -0.19392(12) 0.76095(10) 0.93366(6) 0.0171(2) Uani 1 1 d D U . . .
C2_6 C -0.23420(15) 0.83719(11) 0.99142(7) 0.0276(3) Uani 1 1 d D U . . .
F1_6 F -0.25671(11) 0.78198(8) 1.04510(4) 0.0380(2) Uani 1 1 d D U . . .
F2_6 F -0.34341(10) 0.90390(8) 0.98751(5) 0.0398(2) Uani 1 1 d D U . . .
F3_6 F -0.13826(10) 0.89508(7) 0.99578(5) 0.0350(2) Uani 1 1 d D U . . .
C3_6 C -0.12599(14) 0.82264(11) 0.87664(7) 0.0240(3) Uani 1 1 d D U . . .
F4_6 F -0.11939(10) 0.77035(8) 0.82235(4) 0.0347(2) Uani 1 1 d D U . . .
F5_6 F -0.00340(8) 0.83273(7) 0.88314(4) 0.03014(19) Uani 1 1 d D U . . .
F6_6 F -0.18906(10) 0.92033(7) 0.86990(5) 0.0345(2) Uani 1 1 d D U . . .
C4_6 C -0.31830(14) 0.72089(12) 0.91680(8) 0.0270(3) Uani 1 1 d D U . . .
F7_6 F -0.28582(10) 0.64063(7) 0.87648(5) 0.0337(2) Uani 1 1 d D U . . .
F8_6 F -0.39278(9) 0.79818(8) 0.88975(5) 0.0357(2) Uani 1 1 d D U . . .
F9_6 F -0.39251(9) 0.68835(9) 0.96882(5) 0.0393(2) Uani 1 1 d D U . . .
O1_4 O 0.8744(8) 0.3686(6) 0.5938(2) 0.0156(9) Uani 0.780(2) 1 d D U P B 1
C1_4 C 0.7972(4) 0.4135(3) 0.6453(2) 0.0141(6) Uani 0.780(2) 1 d D U P B 1
C2_4 C 0.65575(16) 0.45050(14) 0.63141(8) 0.0207(4) Uani 0.780(2) 1 d D U P B 1
F1_4 F 0.6626(6) 0.4930(5) 0.5740(2) 0.0258(7) Uani 0.780(2) 1 d D U P B 1
F2_4 F 0.58750(18) 0.52203(16) 0.67278(10) 0.0320(4) Uani 0.780(2) 1 d D U P B
1
F3_4 F 0.58725(16) 0.36869(14) 0.63271(9) 0.0302(3) Uani 0.780(2) 1 d D U P B 1
C3_4 C 0.78938(18) 0.32957(14) 0.70000(8) 0.0214(4) Uani 0.780(2) 1 d D U P B 1
F4_4 F 0.90036(14) 0.31505(12) 0.72374(6) 0.0297(3) Uani 0.780(2) 1 d D U P B 1
F5_4 F 0.7722(8) 0.2359(4) 0.6780(4) 0.0295(7) Uani 0.780(2) 1 d D U P B 1
F6_4 F 0.6912(3) 0.3573(4) 0.74716(14) 0.0312(6) Uani 0.780(2) 1 d D U P B 1
C4_4 C 0.85514(18) 0.51104(13) 0.66648(8) 0.0214(4) Uani 0.780(2) 1 d D U P B 1
F7_4 F 0.9846(5) 0.4886(5) 0.6631(3) 0.0314(9) Uani 0.780(2) 1 d D U P B 1
F8_4 F 0.8039(3) 0.5426(2) 0.72494(11) 0.0319(5) Uani 0.780(2) 1 d D U P B 1
F9_4 F 0.8326(2) 0.59348(17) 0.62712(13) 0.0278(4) Uani 0.780(2) 1 d D U P B 1
O1_3 O 1.08687(8) 0.28223(7) 0.50236(4) 0.01509(16) Uani 1 1 d D U . . .
C1_3 C 1.18234(12) 0.22076(9) 0.52750(6) 0.0155(2) Uani 1 1 d D U . . .
C2_3 C 1.13222(14) 0.11539(11) 0.55377(7) 0.0242(3) Uani 1 1 d D U . . .
F1_3 F 1.01217(9) 0.13454(7) 0.58717(5) 0.0342(2) Uani 1 1 d D U . . .
F2_3 F 1.21009(10) 0.06347(7) 0.59157(5) 0.0340(2) Uani 1 1 d D U . . .
F3_3 F 1.12663(10) 0.05052(7) 0.50685(5) 0.0351(2) Uani 1 1 d D U . . .
C3_3 C 1.30112(13) 0.19457(12) 0.47314(7) 0.0257(3) Uani 1 1 d D U . . .
F4_3 F 1.36405(9) 0.27909(8) 0.45881(5) 0.0404(2) Uani 1 1 d D U . . .
F5_3 F 1.26190(9) 0.16783(8) 0.42064(4) 0.0321(2) Uani 1 1 d D U . . .
F6_3 F 1.38786(9) 0.11401(8) 0.48832(5) 0.0350(2) Uani 1 1 d D U . . .
C4_3 C 1.22751(15) 0.27960(11) 0.58090(7) 0.0269(3) Uani 1 1 d D U . . .
F7_3 F 1.22790(11) 0.38137(7) 0.56665(5) 0.0418(3) Uani 1 1 d D U . . .
F8_3 F 1.34669(9) 0.23886(8) 0.59150(5) 0.0366(2) Uani 1 1 d D U . . .
F9_3 F 1.14417(10) 0.27327(8) 0.63534(4) 0.0369(2) Uani 1 1 d D U . . .
O1_2 O 0.85384(8) 0.36841(7) 0.45962(4) 0.01419(16) Uani 1 1 d D U . . .
C1_2 C 0.79112(12) 0.30195(9) 0.43052(6) 0.0143(2) Uani 1 1 d D U . . .
C2_2 C 0.89195(13) 0.23065(10) 0.38195(6) 0.0209(2) Uani 1 1 d D U . . .
F1_2 F 0.97826(9) 0.28693(7) 0.34857(4) 0.0331(2) Uani 1 1 d D U . . .
F2_2 F 0.83479(9) 0.18320(7) 0.34116(4) 0.02974(19) Uani 1 1 d D U . . .
F3_2 F 0.95880(9) 0.15383(7) 0.41193(5) 0.03058(19) Uani 1 1 d D U . . .
C3_2 C 0.71739(13) 0.22919(10) 0.47981(6) 0.0192(2) Uani 1 1 d D U . . .
F4_2 F 0.61076(8) 0.28252(7) 0.51312(4) 0.02932(19) Uani 1 1 d D U . . .
F5_2 F 0.79609(9) 0.19139(7) 0.52089(4) 0.02812(19) Uani 1 1 d D U . . .
F6_2 F 0.68087(9) 0.14615(6) 0.45387(4) 0.02691(18) Uani 1 1 d D U . . .
C4_2 C 0.69112(13) 0.37161(10) 0.39552(6) 0.0203(2) Uani 1 1 d D U . . .
F7_2 F 0.61936(8) 0.44570(7) 0.43361(4) 0.02873(19) Uani 1 1 d D U . . .
F8_2 F 0.60877(8) 0.31315(7) 0.37481(4) 0.02801(19) Uani 1 1 d D U . . .
F9_2 F 0.75322(9) 0.42030(7) 0.34603(4) 0.03008(19) Uani 1 1 d D U . . .
Al1 Al 0.94895(3) 0.37333(3) 0.51694(2) 0.01026(7) Uani 1 1 d D . . . .
F1 F 1.0000 0.5000 0.5000 0.01328(18) Uani 1 2 d S . P B .
O1_5 O 0.886(3) 0.375(2) 0.5963(7) 0.014(3) Uani 0.220(2) 1 d D U P B 2
C1_5 C 0.8038(13) 0.4232(10) 0.6503(7) 0.015(2) Uani 0.220(2) 1 d D U P B 2
C2_5 C 0.7216(5) 0.5231(4) 0.6287(3) 0.0180(11) Uani 0.220(2) 1 d D U P B 2
F1_5 F 0.7937(7) 0.6015(6) 0.6170(4) 0.0277(14) Uani 0.220(2) 1 d D U P B 2
F2_5 F 0.6186(6) 0.5547(5) 0.6729(3) 0.0296(13) Uani 0.220(2) 1 d D U P B 2
F3_5 F 0.679(2) 0.5094(18) 0.5747(7) 0.026(3) Uani 0.220(2) 1 d D U P B 2
C3_5 C 0.7145(6) 0.3406(5) 0.6800(3) 0.0250(13) Uani 0.220(2) 1 d D U P B 2
F4_5 F 0.6594(11) 0.3670(14) 0.7390(5) 0.032(2) Uani 0.220(2) 1 d D U P B 2
F5_5 F 0.779(3) 0.2432(14) 0.6830(15) 0.035(4) Uani 0.220(2) 1 d D U P B 2
F6_5 F 0.6160(6) 0.3346(5) 0.6483(3) 0.0323(12) Uani 0.220(2) 1 d D U P B 2
C4_5 C 0.8935(6) 0.4506(4) 0.6956(3) 0.0212(12) Uani 0.220(2) 1 d D U P B 2
F7_5 F 0.8272(10) 0.5209(7) 0.7380(4) 0.0294(15) Uani 0.220(2) 1 d D U P B 2
F8_5 F 0.9947(17) 0.4927(17) 0.6631(9) 0.026(3) Uani 0.220(2) 1 d D U P B 2
F9_5 F 0.9371(5) 0.3650(4) 0.72661(19) 0.0290(11) Uani 0.220(2) 1 d D U P B 2
Al2 Al 0.03398(3) 0.62689(3) 0.97069(2) 0.01089(7) Uani 1 1 d D . . . .
F2 F 0.0000 0.5000 1.0000 0.01474(19) Uani 1 2 d S . P A .
O1_8 O 0.1666(8) 0.6119(8) 0.9111(3) 0.0166(16) Uani 0.6871(19) 1 d D U P A 1
C1_8 C 0.2370(5) 0.5627(4) 0.8592(3) 0.0132(8) Uani 0.6871(19) 1 d D U P A 1
C2_8 C 0.2847(4) 0.6489(3) 0.81040(16) 0.0246(6) Uani 0.6871(19) 1 d D U P A 1
F1_8 F 0.18630(18) 0.69512(12) 0.78246(7) 0.0420(4) Uani 0.6871(19) 1 d D U P A
1
F2_8 F 0.3799(7) 0.6092(6) 0.7641(2) 0.0296(12) Uani 0.6871(19) 1 d D U P A 1
F3_8 F 0.3286(3) 0.72500(16) 0.83892(10) 0.0417(6) Uani 0.6871(19) 1 d D U P A
1
C3_8 C 0.3599(3) 0.4917(3) 0.87670(15) 0.0259(6) Uani 0.6871(19) 1 d D U P A 1
F4_8 F 0.4166(5) 0.4221(5) 0.8312(3) 0.0347(12) Uani 0.6871(19) 1 d D U P A 1
F5_8 F 0.3252(3) 0.4361(2) 0.92941(12) 0.0394(6) Uani 0.6871(19) 1 d D U P A 1
F6_8 F 0.44994(15) 0.55045(16) 0.88746(10) 0.0421(4) Uani 0.6871(19) 1 d D U P
A 1
C4_8 C 0.1538(3) 0.4925(2) 0.82788(15) 0.0226(5) Uani 0.6871(19) 1 d D U P A 1
F7_8 F 0.2076(10) 0.4617(5) 0.7696(3) 0.0269(12) Uani 0.6871(19) 1 d D U P A 1
F8_8 F 0.0342(2) 0.54548(19) 0.82611(12) 0.0430(6) Uani 0.6871(19) 1 d D U P A
1
F9_8 F 0.13641(19) 0.40612(13) 0.86320(7) 0.0380(4) Uani 0.6871(19) 1 d D U P A
1
O1_9 O 0.172(3) 0.611(3) 0.9149(13) 0.018(5) Uani 0.157(3) 1 d D U P A 2
C1_9 C 0.239(2) 0.5680(16) 0.8582(13) 0.020(3) Uani 0.157(3) 1 d D U P A 2
C2_9 C 0.3101(13) 0.6539(11) 0.8199(7) 0.022(3) Uani 0.157(3) 1 d D U P A 2
F1_9 F 0.2289(10) 0.7415(8) 0.8173(6) 0.035(2) Uani 0.157(3) 1 d D U P A 2
F2_9 F 0.356(2) 0.629(2) 0.7598(8) 0.029(3) Uani 0.157(3) 1 d D U P A 2
F3_9 F 0.4103(9) 0.6738(9) 0.8465(4) 0.0333(19) Uani 0.157(3) 1 d D U P A 2
C3_9 C 0.3405(16) 0.4749(12) 0.8749(7) 0.035(3) Uani 0.157(3) 1 d D U P A 2
F4_9 F 0.431(2) 0.4488(16) 0.8243(8) 0.045(5) Uani 0.157(3) 1 d D U P A 2
F5_9 F 0.2789(12) 0.3909(7) 0.8974(5) 0.052(2) Uani 0.157(3) 1 d D U P A 2
F6_9 F 0.4036(10) 0.5058(9) 0.9187(4) 0.042(2) Uani 0.157(3) 1 d D U P A 2
C4_9 C 0.1418(14) 0.5245(13) 0.8219(8) 0.024(3) Uani 0.157(3) 1 d D U P A 2
F7_9 F 0.203(4) 0.453(2) 0.7789(12) 0.029(4) Uani 0.157(3) 1 d D U P A 2
F8_9 F 0.0774(11) 0.6027(9) 0.7911(6) 0.027(2) Uani 0.157(3) 1 d D U P A 2
F9_9 F 0.0522(11) 0.4756(9) 0.8589(6) 0.037(3) Uani 0.157(3) 1 d D U P A 2
O1_7 O 0.06212(9) 0.69526(7) 1.03323(4) 0.01824(17) Uani 1 1 d D U . . .
C1_7 C 0.15491(12) 0.73379(10) 1.06056(6) 0.0154(2) Uani 1 1 d D U . . .
C2_7 C 0.23959(13) 0.80130(11) 1.01216(6) 0.0217(3) Uani 1 1 d D U . . .
F1_7 F 0.16460(10) 0.85931(8) 0.97626(5) 0.0343(2) Uani 1 1 d D U . . .
F2_7 F 0.33061(8) 0.73906(8) 0.97368(4) 0.0314(2) Uani 1 1 d D U . . .
F3_7 F 0.30146(9) 0.86699(7) 1.04049(4) 0.0327(2) Uani 1 1 d D U . . .
C3_7 C 0.08259(13) 0.80641(11) 1.11630(6) 0.0231(3) Uani 1 1 d D U . . .
F4_7 F 0.03168(10) 0.89967(8) 1.09465(5) 0.0375(2) Uani 1 1 d D U . . .
F5_7 F 0.16273(9) 0.82683(7) 1.15585(4) 0.02802(18) Uani 1 1 d D U . . .
F6_7 F -0.01474(10) 0.76214(9) 1.15004(4) 0.0396(2) Uani 1 1 d D U . . .
C4_7 C 0.24498(15) 0.64094(11) 1.08607(7) 0.0245(3) Uani 1 1 d D U . . .
F7_7 F 0.18290(12) 0.59940(8) 1.13857(4) 0.0392(2) Uani 1 1 d D U . . .
F8_7 F 0.35503(9) 0.67188(8) 1.09925(5) 0.0355(2) Uani 1 1 d D U . . .
F9_7 F 0.27838(11) 0.56402(7) 1.04335(5) 0.0370(2) Uani 1 1 d D U . . .
C1_1 C 0.51073(13) 0.02368(10) 0.27180(6) 0.0153(2) Uani 0.9446(10) 1 d D . P C
1
Si1_1 Si 0.59320(4) -0.06406(3) 0.20075(2) 0.01571(8) Uani 0.9446(10) 1 d D U P
C 1
C2_1 C 0.38501(13) 0.09608(10) 0.26563(6) 0.0159(2) Uani 0.9446(10) 1 d D . P C
1
C3_1 C 0.29705(14) 0.02229(10) 0.28123(6) 0.0173(2) Uani 0.9446(10) 1 d D U P C
1
C4_1 C 0.39676(14) -0.02318(13) 0.31267(7) 0.0169(3) Uani 0.9446(10) 1 d D U P
C 1
C5_1 C 0.60739(15) 0.06967(12) 0.30606(7) 0.0240(3) Uani 0.9446(10) 1 d D . P C
1
H5A_1 H 0.6512 0.1220 0.2785 0.036 Uiso 0.9446(10) 1 calc R U P C 1
H5B_1 H 0.6733 0.0123 0.3166 0.036 Uiso 0.9446(10) 1 calc R U P C 1
H5C_1 H 0.5598 0.1043 0.3451 0.036 Uiso 0.9446(10) 1 calc R U P C 1
C6_1 C 0.36280(16) 0.21389(11) 0.26665(7) 0.0237(3) Uani 0.9446(10) 1 d D . P C
1
H6A_1 H 0.4035 0.2419 0.2259 0.036 Uiso 0.9446(10) 1 calc R U P C 1
H6B_1 H 0.4021 0.2395 0.3009 0.036 Uiso 0.9446(10) 1 calc R U P C 1
H6C_1 H 0.2681 0.2382 0.2738 0.036 Uiso 0.9446(10) 1 calc R U P C 1
C7_1 C 0.15366(15) 0.01960(13) 0.28668(8) 0.0258(3) Uani 0.9446(10) 1 d D U P C
1
H7A_1 H 0.1099 0.0914 0.2802 0.039 Uiso 0.9446(10) 1 calc R U P C 1
H7B_1 H 0.1189 -0.0065 0.3290 0.039 Uiso 0.9446(10) 1 calc R U P C 1
H7C_1 H 0.1374 -0.0280 0.2545 0.039 Uiso 0.9446(10) 1 calc R U P C 1
C8_1 C 0.39248(18) -0.07228(13) 0.37616(8) 0.0261(4) Uani 0.9446(10) 1 d D U P
C 1
H8A_1 H 0.4222 -0.1487 0.3720 0.039 Uiso 0.9446(10) 1 calc R U P C 1
H8B_1 H 0.3021 -0.0612 0.3994 0.039 Uiso 0.9446(10) 1 calc R U P C 1
H8C_1 H 0.4502 -0.0396 0.3994 0.039 Uiso 0.9446(10) 1 calc R U P C 1
C9_1 C 0.70607(19) 0.01485(14) 0.14908(8) 0.0348(4) Uani 0.9446(10) 1 d D U P C
1
H9A_1 H 0.7530 -0.0285 0.1131 0.052 Uiso 0.9446(10) 1 calc R U P C 1
H9B_1 H 0.7696 0.0371 0.1733 0.052 Uiso 0.9446(10) 1 calc R U P C 1
H9C_1 H 0.6555 0.0779 0.1334 0.052 Uiso 0.9446(10) 1 calc R U P C 1
C10_1 C 0.46423(18) -0.10243(18) 0.15943(9) 0.0344(5) Uani 0.9446(10) 1 d D U P
C 1
H10A_1 H 0.4157 -0.0384 0.1437 0.052 Uiso 0.9446(10) 1 calc R U P C 1
H10B_1 H 0.4035 -0.1406 0.1890 0.052 Uiso 0.9446(10) 1 calc R U P C 1
H10C_1 H 0.5052 -0.1486 0.1237 0.052 Uiso 0.9446(10) 1 calc R U P C 1
C11_1 C 0.68148(19) -0.18268(14) 0.23479(9) 0.0339(4) Uani 0.9446(10) 1 d D U P
C 1
H11A_1 H 0.7277 -0.2300 0.2005 0.051 Uiso 0.9446(10) 1 calc R U P C 1
H11B_1 H 0.6182 -0.2205 0.2631 0.051 Uiso 0.9446(10) 1 calc R U P C 1
H11C_1 H 0.7452 -0.1603 0.2588 0.051 Uiso 0.9446(10) 1 calc R U P C 1
C1_11 C 0.5074(14) -0.0530(12) 0.2242(7) 0.0153(2) Uani 0.0554(10) 1 d D U P C
2
Si1_11 Si 0.4031(8) 0.0253(7) 0.2951(3) 0.0244(17) Uani 0.0554(10) 1 d D U P C
2
C2_11 C 0.6257(16) -0.0020(14) 0.1875(7) 0.0159(2) Uani 0.0554(10) 1 d D U P C
2
C3_11 C 0.7101(16) -0.0303(14) 0.2307(9) 0.0173(2) Uani 0.0554(10) 1 d D . P C
2
C4_11 C 0.6355(16) -0.1151(11) 0.2386(9) 0.0169(3) Uani 0.0554(10) 1 d D U P C
2
C5_11 C 0.438(3) -0.108(3) 0.1784(13) 0.0240(3) Uani 0.0554(10) 1 d D U P C 2
H5D_11 H 0.4140 -0.1754 0.1970 0.036 Uiso 0.0554(10) 1 calc R U P C 2
H5E_11 H 0.4984 -0.1213 0.1381 0.036 Uiso 0.0554(10) 1 calc R U P C 2
H5F_11 H 0.3592 -0.0616 0.1710 0.036 Uiso 0.0554(10) 1 calc R U P C 2
C6_11 C 0.643(3) 0.0368(18) 0.1217(8) 0.0237(3) Uani 0.0554(10) 1 d D U P C 2
H6D_11 H 0.6330 -0.0200 0.0936 0.036 Uiso 0.0554(10) 1 calc R U P C 2
H6E_11 H 0.7311 0.0583 0.1099 0.036 Uiso 0.0554(10) 1 calc R U P C 2
H6F_11 H 0.5767 0.0980 0.1178 0.036 Uiso 0.0554(10) 1 calc R U P C 2
C7_11 C 0.8469(18) -0.012(2) 0.2338(13) 0.0258(3) Uani 0.0554(10) 1 d D . P C 2
H7D_11 H 0.8454 0.0508 0.2594 0.039 Uiso 0.0554(10) 1 calc R U P C 2
H7E_11 H 0.8939 -0.0013 0.1908 0.039 Uiso 0.0554(10) 1 calc R U P C 2
H7F_11 H 0.8918 -0.0744 0.2532 0.039 Uiso 0.0554(10) 1 calc R U P C 2
C8_11 C 0.670(3) -0.2292(14) 0.2474(13) 0.0261(4) Uani 0.0554(10) 1 d D U P C 2
H8D_11 H 0.7564 -0.2524 0.2223 0.039 Uiso 0.0554(10) 1 calc R U P C 2
H8E_11 H 0.6038 -0.2673 0.2336 0.039 Uiso 0.0554(10) 1 calc R U P C 2
H8F_11 H 0.6727 -0.2447 0.2924 0.039 Uiso 0.0554(10) 1 calc R U P C 2
C9_11 C 0.460(3) 0.1575(15) 0.2934(13) 0.0348(4) Uani 0.0554(10) 1 d D . P C 2
H9D_11 H 0.3925 0.2070 0.3193 0.052 Uiso 0.0554(10) 1 calc R U P C 2
H9E_11 H 0.4744 0.1839 0.2496 0.052 Uiso 0.0554(10) 1 calc R U P C 2
H9F_11 H 0.5419 0.1517 0.3105 0.052 Uiso 0.0554(10) 1 calc R U P C 2
C10_11 C 0.426(3) -0.054(2) 0.3677(11) 0.0344(5) Uani 0.0554(10) 1 d D U P C 2
H10D_11 H 0.4036 -0.1262 0.3629 0.052 Uiso 0.0554(10) 1 calc R U P C 2
H10E_11 H 0.3675 -0.0203 0.4045 0.052 Uiso 0.0554(10) 1 calc R U P C 2
H10F_11 H 0.5172 -0.0587 0.3739 0.052 Uiso 0.0554(10) 1 calc R U P C 2
C11_11 C 0.2302(19) 0.031(2) 0.2847(14) 0.0339(4) Uani 0.0554(10) 1 d D U P C 2
H11D_11 H 0.1971 0.1032 0.2727 0.051 Uiso 0.0554(10) 1 calc R U P C 2
H11E_11 H 0.1772 0.0105 0.3245 0.051 Uiso 0.0554(10) 1 calc R U P C 2
H11F_11 H 0.2242 -0.0186 0.2512 0.051 Uiso 0.0554(10) 1 calc R U P C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1_10 0.021(9) 0.023(8) 0.017(7) -0.008(6) 0.000(6) -0.007(6)
C1_10 0.020(4) 0.017(4) 0.013(5) 0.002(3) 0.004(3) -0.001(3)
C2_10 0.036(5) 0.035(5) 0.026(5) -0.009(4) 0.006(3) -0.014(4)
F1_10 0.034(7) 0.030(5) 0.056(8) -0.004(4) 0.008(5) -0.019(4)
F2_10 0.052(7) 0.039(9) 0.030(5) -0.006(5) 0.023(4) -0.021(6)
F3_10 0.021(3) 0.061(6) 0.046(5) -0.024(4) 0.007(3) -0.016(4)
C3_10 0.039(5) 0.022(4) 0.025(4) -0.001(3) -0.004(3) 0.006(3)
F4_10 0.056(5) 0.021(3) 0.046(5) 0.005(3) 0.001(4) -0.003(3)
F5_10 0.038(6) 0.030(7) 0.021(4) 0.004(4) -0.006(4) 0.006(4)
F6_10 0.036(7) 0.033(7) 0.038(5) -0.012(4) -0.008(4) 0.013(5)
C4_10 0.027(5) 0.029(5) 0.014(4) -0.007(3) -0.004(3) -0.005(3)
F7_10 0.021(3) 0.030(6) 0.028(5) 0.001(3) -0.007(3) -0.003(3)
F8_10 0.027(7) 0.038(6) 0.020(6) -0.012(5) -0.009(4) -0.001(4)
F9_10 0.046(7) 0.039(5) 0.020(4) 0.004(3) -0.006(4) 0.008(4)
O1_6 0.0170(4) 0.0155(4) 0.0203(4) 0.0012(3) -0.0084(3) 0.0016(3)
C1_6 0.0167(5) 0.0162(5) 0.0186(6) 0.0017(4) -0.0062(4) 0.0009(4)
C2_6 0.0289(7) 0.0236(6) 0.0277(7) -0.0029(5) -0.0045(6) 0.0060(5)
F1_6 0.0482(6) 0.0395(5) 0.0205(4) -0.0014(4) 0.0029(4) 0.0043(4)
F2_6 0.0342(5) 0.0315(5) 0.0478(6) -0.0067(4) -0.0047(4) 0.0161(4)
F3_6 0.0402(5) 0.0261(4) 0.0416(5) -0.0121(4) -0.0156(4) -0.0003(4)
C3_6 0.0246(7) 0.0224(6) 0.0254(7) 0.0054(5) -0.0072(5) -0.0019(5)
F4_6 0.0438(5) 0.0417(5) 0.0181(4) 0.0038(4) -0.0073(4) -0.0025(4)
F5_6 0.0228(4) 0.0317(4) 0.0364(5) 0.0076(4) -0.0043(4) -0.0081(3)
F6_6 0.0375(5) 0.0228(4) 0.0422(6) 0.0149(4) -0.0099(4) 0.0010(4)
C4_6 0.0218(6) 0.0269(7) 0.0345(8) 0.0070(6) -0.0133(6) -0.0019(5)
F7_6 0.0363(5) 0.0273(4) 0.0444(6) -0.0020(4) -0.0244(4) -0.0064(4)
F8_6 0.0274(5) 0.0344(5) 0.0488(6) 0.0087(4) -0.0230(4) 0.0026(4)
F9_6 0.0209(4) 0.0486(6) 0.0488(6) 0.0183(5) -0.0062(4) -0.0100(4)
O1_4 0.0173(14) 0.0156(12) 0.0123(12) -0.0002(8) 0.0005(9) -0.0002(10)
C1_4 0.0194(12) 0.0124(9) 0.0106(12) -0.0014(8) -0.0031(8) -0.0012(8)
C2_4 0.0181(8) 0.0233(8) 0.0196(8) -0.0033(6) -0.0018(6) 0.0006(6)
F1_4 0.0241(12) 0.029(2) 0.0240(9) 0.0033(8) -0.0091(7) 0.0030(10)
F2_4 0.0229(8) 0.0358(11) 0.0325(7) -0.0110(7) 0.0012(6) 0.0091(6)
F3_4 0.0218(7) 0.0366(9) 0.0337(9) -0.0016(6) -0.0040(5) -0.0103(6)
C3_4 0.0274(9) 0.0215(8) 0.0137(7) 0.0017(6) -0.0003(6) -0.0022(6)
F4_4 0.0352(7) 0.0346(7) 0.0193(6) 0.0076(5) -0.0098(5) 0.0002(6)
F5_4 0.0464(16) 0.0168(9) 0.0245(13) 0.0042(8) -0.0005(10) -0.0096(9)
F6_4 0.0343(15) 0.0408(10) 0.0145(8) 0.0021(7) 0.0065(7) -0.0045(11)
C4_4 0.0257(8) 0.0183(7) 0.0207(8) -0.0031(6) -0.0062(6) -0.0014(6)
F7_4 0.0264(15) 0.0248(14) 0.0468(19) -0.0051(12) -0.0132(12) -0.0066(12)
F8_4 0.0460(12) 0.0278(10) 0.0222(10) -0.0120(7) -0.0073(7) -0.0011(7)
F9_4 0.0341(11) 0.0160(6) 0.0345(10) 0.0031(5) -0.0081(7) -0.0051(7)
O1_3 0.0135(4) 0.0150(4) 0.0157(4) 0.0009(3) -0.0035(3) 0.0031(3)
C1_3 0.0137(5) 0.0142(5) 0.0183(6) 0.0001(4) -0.0048(4) 0.0020(4)
C2_3 0.0239(7) 0.0191(6) 0.0295(7) 0.0060(5) -0.0081(5) 0.0008(5)
F1_3 0.0258(4) 0.0333(5) 0.0398(5) 0.0174(4) 0.0017(4) -0.0043(4)
F2_3 0.0389(5) 0.0248(4) 0.0381(5) 0.0120(4) -0.0158(4) 0.0054(4)
F3_3 0.0447(6) 0.0177(4) 0.0474(6) -0.0008(4) -0.0194(5) -0.0050(4)
C3_3 0.0169(6) 0.0280(7) 0.0295(7) -0.0005(5) -0.0024(5) 0.0047(5)
F4_3 0.0212(4) 0.0451(6) 0.0524(6) 0.0089(5) 0.0024(4) -0.0090(4)
F5_3 0.0296(5) 0.0401(5) 0.0217(4) -0.0058(4) -0.0017(3) 0.0110(4)
F6_3 0.0221(4) 0.0387(5) 0.0394(5) -0.0049(4) -0.0063(4) 0.0166(4)
C4_3 0.0267(7) 0.0249(6) 0.0314(8) -0.0046(5) -0.0156(6) 0.0036(5)
F7_3 0.0564(6) 0.0228(4) 0.0549(7) -0.0063(4) -0.0319(5) -0.0067(4)
F8_3 0.0245(4) 0.0468(6) 0.0424(6) -0.0077(4) -0.0214(4) 0.0036(4)
F9_3 0.0379(5) 0.0486(6) 0.0219(4) -0.0086(4) -0.0116(4) 0.0129(4)
O1_2 0.0153(4) 0.0146(4) 0.0148(4) -0.0001(3) -0.0068(3) -0.0040(3)
C1_2 0.0144(5) 0.0160(5) 0.0142(5) 0.0005(4) -0.0055(4) -0.0038(4)
C2_2 0.0206(6) 0.0218(6) 0.0219(6) -0.0063(5) -0.0038(5) -0.0063(5)
F1_2 0.0297(5) 0.0348(5) 0.0325(5) -0.0109(4) 0.0114(4) -0.0144(4)
F2_2 0.0331(5) 0.0347(5) 0.0245(4) -0.0136(3) -0.0072(4) -0.0095(4)
F3_2 0.0288(4) 0.0240(4) 0.0389(5) -0.0092(4) -0.0115(4) 0.0062(3)
C3_2 0.0199(6) 0.0206(6) 0.0195(6) 0.0035(4) -0.0063(5) -0.0082(5)
F4_2 0.0238(4) 0.0352(5) 0.0276(4) -0.0001(4) 0.0043(3) -0.0098(4)
F5_2 0.0344(5) 0.0293(4) 0.0262(4) 0.0135(3) -0.0158(4) -0.0138(4)
F6_2 0.0306(4) 0.0220(4) 0.0328(5) 0.0031(3) -0.0103(4) -0.0148(3)
C4_2 0.0214(6) 0.0210(6) 0.0223(6) 0.0034(5) -0.0121(5) -0.0061(5)
F7_2 0.0229(4) 0.0255(4) 0.0392(5) -0.0033(4) -0.0146(4) 0.0046(3)
F8_2 0.0263(4) 0.0311(4) 0.0337(5) 0.0040(4) -0.0202(4) -0.0108(3)
F9_2 0.0384(5) 0.0341(5) 0.0238(4) 0.0137(3) -0.0165(4) -0.0152(4)
Al1 0.01018(15) 0.01074(15) 0.00998(15) 0.00043(11) -0.00265(11) -0.00063(11)
F1 0.0148(5) 0.0115(4) 0.0142(5) 0.0005(3) -0.0039(4) -0.0026(3)
O1_5 0.019(5) 0.017(5) 0.006(3) 0.001(3) -0.001(3) -0.001(3)
C1_5 0.011(3) 0.022(4) 0.007(3) -0.001(2) 0.005(2) 0.004(2)
C2_5 0.019(2) 0.019(2) 0.016(2) -0.0044(17) -0.0029(18) 0.0003(18)
F1_5 0.035(4) 0.018(2) 0.030(3) 0.0020(19) -0.005(3) -0.002(2)
F2_5 0.025(3) 0.026(3) 0.033(2) -0.010(2) 0.002(2) 0.0064(19)
F3_5 0.036(6) 0.022(5) 0.022(3) 0.003(2) -0.015(3) 0.002(3)
C3_5 0.027(3) 0.026(3) 0.019(3) 0.000(2) 0.005(2) -0.007(2)
F4_5 0.032(5) 0.041(4) 0.020(3) 0.001(3) 0.012(3) -0.009(4)
F5_5 0.042(5) 0.028(5) 0.032(7) 0.006(4) 0.002(4) -0.007(4)
F6_5 0.026(3) 0.033(3) 0.040(3) -0.001(2) -0.004(2) -0.015(2)
C4_5 0.027(3) 0.023(3) 0.014(2) -0.0003(18) -0.005(2) -0.002(2)
F7_5 0.042(4) 0.030(3) 0.017(3) -0.010(2) -0.008(2) 0.002(2)
F8_5 0.019(4) 0.036(6) 0.025(5) 0.006(4) -0.005(3) -0.008(3)
F9_5 0.038(3) 0.034(2) 0.0162(19) 0.0023(16) -0.0119(16) 0.0034(19)
Al2 0.01179(16) 0.01157(15) 0.00961(15) 0.00047(11) -0.00248(12) -0.00192(12)
F2 0.0162(5) 0.0123(4) 0.0158(5) 0.0026(3) -0.0032(4) -0.0024(4)
O1_8 0.017(3) 0.020(2) 0.0115(19) -0.0027(14) 0.0038(18) -0.0056(19)
C1_8 0.0151(14) 0.0142(14) 0.0106(15) -0.0012(11) -0.0004(11) -0.0053(11)
C2_8 0.0382(16) 0.0202(11) 0.0141(12) -0.0018(8) 0.0045(10) -0.0096(10)
F1_8 0.0644(11) 0.0318(8) 0.0245(7) 0.0085(6) -0.0068(7) 0.0104(7)
F2_8 0.038(2) 0.032(3) 0.0156(13) -0.0005(14) 0.0122(13) -0.0123(18)
F3_8 0.0698(19) 0.0298(9) 0.0265(10) -0.0049(7) 0.0104(11) -0.0328(11)
C3_8 0.0255(12) 0.0275(13) 0.0238(13) -0.0050(9) -0.0068(9) 0.0051(10)
F4_8 0.030(2) 0.033(3) 0.0371(16) -0.0148(17) -0.0071(13) 0.0138(17)
F5_8 0.0627(18) 0.0265(12) 0.0283(9) 0.0088(8) -0.0157(10) 0.0047(9)
F6_8 0.0211(7) 0.0540(11) 0.0538(12) -0.0183(9) -0.0140(7) -0.0005(7)
C4_8 0.0205(11) 0.0241(13) 0.0235(12) -0.0083(10) -0.0006(8) -0.0055(9)
F7_8 0.039(3) 0.0274(16) 0.0148(16) -0.0075(12) -0.0029(15) -0.0074(14)
F8_8 0.0242(9) 0.0500(14) 0.0582(17) -0.0264(11) -0.0194(10) 0.0049(9)
F9_8 0.0556(11) 0.0316(8) 0.0288(8) -0.0041(6) 0.0050(7) -0.0281(8)
O1_9 0.013(7) 0.026(10) 0.016(6) -0.006(5) -0.005(4) -0.003(6)
C1_9 0.023(5) 0.020(5) 0.017(5) -0.005(4) -0.003(4) -0.001(4)
C2_9 0.024(5) 0.027(5) 0.016(5) 0.002(3) 0.001(3) -0.009(4)
F1_9 0.041(5) 0.022(3) 0.039(4) 0.008(3) 0.007(4) -0.006(4)
F2_9 0.038(7) 0.034(8) 0.015(3) -0.001(4) -0.002(3) -0.013(5)
F3_9 0.028(4) 0.055(5) 0.021(3) -0.006(4) 0.000(3) -0.023(4)
C3_9 0.044(6) 0.030(6) 0.028(5) 0.003(4) -0.006(4) 0.009(4)
F4_9 0.053(7) 0.043(9) 0.030(4) -0.003(4) -0.001(4) 0.019(5)
F5_9 0.076(6) 0.028(4) 0.047(5) 0.015(3) -0.006(5) 0.003(4)
F6_9 0.033(5) 0.060(6) 0.027(4) -0.004(4) -0.009(3) 0.018(4)
C4_9 0.029(5) 0.027(6) 0.016(5) -0.004(4) 0.000(4) -0.004(4)
F7_9 0.032(8) 0.033(6) 0.023(7) -0.010(5) -0.006(5) -0.004(5)
F8_9 0.020(3) 0.037(5) 0.026(5) -0.001(3) -0.010(3) -0.005(3)
F9_9 0.045(6) 0.039(6) 0.031(5) -0.007(4) 0.003(4) -0.029(5)
O1_7 0.0166(4) 0.0254(4) 0.0145(4) -0.0047(3) -0.0026(3) -0.0082(3)
C1_7 0.0163(5) 0.0188(5) 0.0127(5) -0.0025(4) -0.0033(4) -0.0059(4)
C2_7 0.0220(6) 0.0260(6) 0.0196(6) 0.0010(5) -0.0047(5) -0.0108(5)
F1_7 0.0412(5) 0.0357(5) 0.0300(5) 0.0154(4) -0.0140(4) -0.0128(4)
F2_7 0.0205(4) 0.0497(5) 0.0238(4) -0.0080(4) 0.0047(3) -0.0131(4)
F3_7 0.0385(5) 0.0352(5) 0.0304(5) -0.0011(4) -0.0072(4) -0.0250(4)
C3_7 0.0206(6) 0.0299(7) 0.0202(6) -0.0098(5) -0.0032(5) -0.0060(5)
F4_7 0.0373(5) 0.0321(5) 0.0425(6) -0.0168(4) -0.0137(4) 0.0106(4)
F5_7 0.0301(4) 0.0362(5) 0.0212(4) -0.0121(3) -0.0077(3) -0.0097(4)
F6_7 0.0310(5) 0.0664(7) 0.0228(4) -0.0191(4) 0.0092(4) -0.0244(5)
C4_7 0.0336(7) 0.0212(6) 0.0209(6) -0.0021(5) -0.0115(5) -0.0018(5)
F7_7 0.0688(7) 0.0315(5) 0.0226(5) 0.0101(4) -0.0170(5) -0.0162(5)
F8_7 0.0298(5) 0.0400(5) 0.0405(5) -0.0045(4) -0.0218(4) 0.0035(4)
F9_7 0.0541(6) 0.0234(4) 0.0339(5) -0.0096(4) -0.0185(4) 0.0104(4)
C1_1 0.0182(6) 0.0157(5) 0.0127(6) -0.0004(4) -0.0041(4) -0.0029(4)
Si1_1 0.01498(17) 0.01612(17) 0.01579(17) -0.00239(12) -0.00186(13)
-0.00160(13)
C2_1 0.0226(6) 0.0162(6) 0.0085(5) 0.0005(4) -0.0027(4) -0.0011(5)
C3_1 0.0190(6) 0.0166(6) 0.0148(6) -0.0016(4) 0.0002(5) -0.0005(5)
C4_1 0.0234(7) 0.0109(6) 0.0153(6) -0.0006(5) -0.0011(5) -0.0010(5)
C5_1 0.0282(7) 0.0260(7) 0.0213(7) -0.0030(5) -0.0104(6) -0.0077(6)
C6_1 0.0337(8) 0.0148(6) 0.0219(7) -0.0004(5) -0.0046(6) -0.0006(5)
C7_1 0.0181(7) 0.0275(7) 0.0288(8) 0.0023(6) 0.0023(5) -0.0013(5)
C8_1 0.0382(10) 0.0223(7) 0.0161(7) 0.0054(5) -0.0021(6) -0.0028(6)
C9_1 0.0422(10) 0.0298(8) 0.0282(8) -0.0057(6) 0.0130(7) -0.0123(7)
C10_1 0.0242(9) 0.0473(11) 0.0329(10) -0.0229(9) -0.0072(7) -0.0009(7)
C11_1 0.0386(9) 0.0252(8) 0.0335(9) 0.0005(7) -0.0040(7) 0.0089(7)
C1_11 0.0182(6) 0.0157(5) 0.0127(6) -0.0004(4) -0.0041(4) -0.0029(4)
Si1_11 0.038(4) 0.021(4) 0.014(3) -0.005(3) -0.004(3) -0.002(3)
C2_11 0.0226(6) 0.0162(6) 0.0085(5) 0.0005(4) -0.0027(4) -0.0011(5)
C3_11 0.0190(6) 0.0166(6) 0.0148(6) -0.0016(4) 0.0002(5) -0.0005(5)
C4_11 0.0234(7) 0.0109(6) 0.0153(6) -0.0006(5) -0.0011(5) -0.0010(5)
C5_11 0.0282(7) 0.0260(7) 0.0213(7) -0.0030(5) -0.0104(6) -0.0077(6)
C6_11 0.0337(8) 0.0148(6) 0.0219(7) -0.0004(5) -0.0046(6) -0.0006(5)
C7_11 0.0181(7) 0.0275(7) 0.0288(8) 0.0023(6) 0.0023(5) -0.0013(5)
C8_11 0.0382(10) 0.0223(7) 0.0161(7) 0.0054(5) -0.0021(6) -0.0028(6)
C9_11 0.0422(10) 0.0298(8) 0.0282(8) -0.0057(6) 0.0130(7) -0.0123(7)
C10_11 0.0242(9) 0.0473(11) 0.0329(10) -0.0229(9) -0.0072(7) -0.0009(7)
C11_11 0.0386(9) 0.0252(8) 0.0335(9) 0.0005(7) -0.0040(7) 0.0089(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
O1_10 C1_10 1.38(3) . ?
O1_10 Al2 1.680(14) . ?
C1_10 C4_10 1.532(13) . ?
C1_10 C2_10 1.540(13) . ?
C1_10 C3_10 1.545(13) . ?
C2_10 F2_10 1.324(12) . ?
C2_10 F3_10 1.343(11) . ?
C2_10 F1_10 1.347(11) . ?
C3_10 F4_10 1.315(10) . ?
C3_10 F6_10 1.326(12) . ?
C3_10 F5_10 1.342(11) . ?
C4_10 F7_10 1.304(11) . ?
C4_10 F9_10 1.320(10) . ?
C4_10 F8_10 1.324(13) . ?
O1_6 C1_6 1.3546(14) . ?
O1_6 Al2 1.7090(9) . ?
C1_6 C3_6 1.5475(19) . ?
C1_6 C4_6 1.5518(19) . ?
C1_6 C2_6 1.5582(19) . ?
C2_6 F1_6 1.3294(18) . ?
C2_6 F3_6 1.3321(18) . ?
C2_6 F2_6 1.3367(17) . ?
C3_6 F5_6 1.3294(16) . ?
C3_6 F6_6 1.3385(16) . ?
C3_6 F4_6 1.3427(17) . ?
C4_6 F7_6 1.3259(18) . ?
C4_6 F9_6 1.3300(18) . ?
C4_6 F8_6 1.3464(16) . ?
O1_4 C1_4 1.340(6) . ?
O1_4 Al1 1.698(4) . ?
C1_4 C3_4 1.557(4) . ?
C1_4 C4_4 1.558(4) . ?
C1_4 C2_4 1.559(4) . ?
C2_4 F1_4 1.321(5) . ?
C2_4 F3_4 1.331(2) . ?
C2_4 F2_4 1.332(2) . ?
C3_4 F6_4 1.327(3) . ?
C3_4 F4_4 1.328(2) . ?
C3_4 F5_4 1.336(6) . ?
C4_4 F8_4 1.325(3) . ?
C4_4 F7_4 1.329(6) . ?
C4_4 F9_4 1.344(3) . ?
O1_3 C1_3 1.3546(14) . ?
O1_3 Al1 1.7089(9) . ?
C1_3 C2_3 1.5532(18) . ?
C1_3 C4_3 1.5533(19) . ?
C1_3 C3_3 1.5541(19) . ?
C2_3 F1_3 1.3250(17) . ?
C2_3 F3_3 1.3313(17) . ?
C2_3 F2_3 1.3394(16) . ?
C3_3 F5_3 1.3269(18) . ?
C3_3 F4_3 1.3301(18) . ?
C3_3 F6_3 1.3411(16) . ?
C4_3 F7_3 1.3175(17) . ?
C4_3 F8_3 1.3321(16) . ?
C4_3 F9_3 1.3357(19) . ?
O1_2 C1_2 1.3570(14) . ?
O1_2 Al1 1.7099(9) . ?
C1_2 C3_2 1.5507(17) . ?
C1_2 C4_2 1.5508(17) . ?
C1_2 C2_2 1.5596(18) . ?
C2_2 F1_2 1.3214(16) . ?
C2_2 F3_2 1.3337(16) . ?
C2_2 F2_2 1.3352(15) . ?
C3_2 F4_2 1.3255(16) . ?
C3_2 F6_2 1.3327(15) . ?
C3_2 F5_2 1.3376(15) . ?
C4_2 F9_2 1.3240(16) . ?
C4_2 F7_2 1.3259(16) . ?
C4_2 F8_2 1.3412(14) . ?
Al1 O1_5 1.712(13) . ?
Al1 F1 1.7661(3) . ?
F1 Al1 1.7661(3) 2_766 ?
O1_5 C1_5 1.42(2) . ?
C1_5 C4_5 1.533(11) . ?
C1_5 C2_5 1.537(12) . ?
C1_5 C3_5 1.543(12) . ?
C2_5 F1_5 1.316(8) . ?
C2_5 F2_5 1.330(7) . ?
C2_5 F3_5 1.331(11) . ?
C3_5 F4_5 1.329(10) . ?
C3_5 F5_5 1.332(12) . ?
C3_5 F6_5 1.334(8) . ?
C4_5 F9_5 1.323(7) . ?
C4_5 F8_5 1.325(12) . ?
C4_5 F7_5 1.330(9) . ?
Al2 O1_9 1.694(14) . ?
Al2 O1_7 1.7037(9) . ?
Al2 O1_8 1.706(4) . ?
Al2 F2 1.7667(3) . ?
F2 Al2 1.7667(3) 2_567 ?
O1_8 C1_8 1.343(9) . ?
C1_8 C3_8 1.556(5) . ?
C1_8 C2_8 1.558(5) . ?
C1_8 C4_8 1.559(5) . ?
C2_8 F3_8 1.327(3) . ?
C2_8 F1_8 1.333(4) . ?
C2_8 F2_8 1.334(5) . ?
C3_8 F6_8 1.325(3) . ?
C3_8 F5_8 1.334(4) . ?
C3_8 F4_8 1.340(5) . ?
C4_8 F7_8 1.326(5) . ?
C4_8 F9_8 1.327(3) . ?
C4_8 F8_8 1.339(3) . ?
O1_9 C1_9 1.38(3) . ?
C1_9 C2_9 1.534(13) . ?
C1_9 C4_9 1.544(14) . ?
C1_9 C3_9 1.550(14) . ?
C2_9 F1_9 1.309(12) . ?
C2_9 F3_9 1.323(11) . ?
C2_9 F2_9 1.327(13) . ?
C3_9 F4_9 1.326(13) . ?
C3_9 F6_9 1.330(12) . ?
C3_9 F5_9 1.349(12) . ?
C4_9 F9_9 1.323(12) . ?
C4_9 F7_9 1.334(13) . ?
C4_9 F8_9 1.342(11) . ?
O1_7 C1_7 1.3595(14) . ?
C1_7 C4_7 1.5508(19) . ?
C1_7 C3_7 1.5540(18) . ?
C1_7 C2_7 1.5545(18) . ?
C2_7 F1_7 1.3257(16) . ?
C2_7 F2_7 1.3318(17) . ?
C2_7 F3_7 1.3353(15) . ?
C3_7 F6_7 1.3184(16) . ?
C3_7 F4_7 1.3334(18) . ?
C3_7 F5_7 1.3381(15) . ?
C4_7 F7_7 1.3281(17) . ?
C4_7 F9_7 1.3285(16) . ?
C4_7 F8_7 1.3346(17) . ?
C1_1 C2_1 1.5179(18) . ?
C1_1 C5_1 1.5241(19) . ?
C1_1 C4_1 1.525(2) . ?
C1_1 Si1_1 1.9215(13) . ?
Si1_1 C9_1 1.8450(16) . ?
Si1_1 C10_1 1.8504(17) . ?
Si1_1 C11_1 1.8525(17) . ?
C2_1 C3_1 1.3886(19) . ?
C2_1 C6_1 1.4815(18) . ?
C2_1 C4_1 1.793(2) . ?
C3_1 C4_1 1.385(2) . ?
C3_1 C7_1 1.481(2) . ?
C4_1 C8_1 1.473(2) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C1_11 C4_11 1.529(16) . ?
C1_11 C5_11 1.540(17) . ?
C1_11 C2_11 1.549(15) . ?
C1_11 Si1_11 1.927(13) . ?
Si1_11 C11_11 1.843(17) . ?
Si1_11 C9_11 1.846(15) . ?
Si1_11 C10_11 1.858(17) . ?
C2_11 C3_11 1.389(16) . ?
C2_11 C6_11 1.467(15) . ?
C2_11 C4_11 1.779(15) . ?
C3_11 C4_11 1.398(16) . ?
C3_11 C7_11 1.484(16) . ?
C4_11 C8_11 1.459(16) . ?
C5_11 H5D_11 0.9800 . ?
C5_11 H5E_11 0.9800 . ?
C5_11 H5F_11 0.9800 . ?
C6_11 H6D_11 0.9800 . ?
C6_11 H6E_11 0.9800 . ?
C6_11 H6F_11 0.9800 . ?
C7_11 H7D_11 0.9800 . ?
C7_11 H7E_11 0.9800 . ?
C7_11 H7F_11 0.9800 . ?
C8_11 H8D_11 0.9800 . ?
C8_11 H8E_11 0.9800 . ?
C8_11 H8F_11 0.9800 . ?
C9_11 H9D_11 0.9800 . ?
C9_11 H9E_11 0.9800 . ?
C9_11 H9F_11 0.9800 . ?
C10_11 H10D_11 0.9800 . ?
C10_11 H10E_11 0.9800 . ?
C10_11 H10F_11 0.9800 . ?
C11_11 H11D_11 0.9800 . ?
C11_11 H11E_11 0.9800 . ?
C11_11 H11F_11 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_10 O1_10 Al2 153(2) . . ?
O1_10 C1_10 C4_10 109.5(18) . . ?
O1_10 C1_10 C2_10 105.9(16) . . ?
C4_10 C1_10 C2_10 112.0(12) . . ?
O1_10 C1_10 C3_10 106.9(18) . . ?
C4_10 C1_10 C3_10 112.7(12) . . ?
C2_10 C1_10 C3_10 109.5(12) . . ?
F2_10 C2_10 F3_10 105.5(15) . . ?
F2_10 C2_10 F1_10 111.1(15) . . ?
F3_10 C2_10 F1_10 108.5(10) . . ?
F2_10 C2_10 C1_10 107.4(18) . . ?
F3_10 C2_10 C1_10 112.9(10) . . ?
F1_10 C2_10 C1_10 111.3(11) . . ?
F4_10 C3_10 F6_10 108.5(12) . . ?
F4_10 C3_10 F5_10 114.0(10) . . ?
F6_10 C3_10 F5_10 106.1(13) . . ?
F4_10 C3_10 C1_10 107.7(9) . . ?
F6_10 C3_10 C1_10 111.4(18) . . ?
F5_10 C3_10 C1_10 109.2(10) . . ?
F7_10 C4_10 F9_10 112.3(10) . . ?
F7_10 C4_10 F8_10 109.0(15) . . ?
F9_10 C4_10 F8_10 109.5(16) . . ?
F7_10 C4_10 C1_10 106.3(12) . . ?
F9_10 C4_10 C1_10 109.6(12) . . ?
F8_10 C4_10 C1_10 110.2(18) . . ?
C1_6 O1_6 Al2 146.78(8) . . ?
O1_6 C1_6 C3_6 110.71(11) . . ?
O1_6 C1_6 C4_6 107.32(10) . . ?
C3_6 C1_6 C4_6 109.90(11) . . ?
O1_6 C1_6 C2_6 110.67(10) . . ?
C3_6 C1_6 C2_6 108.66(11) . . ?
C4_6 C1_6 C2_6 109.57(11) . . ?
F1_6 C2_6 F3_6 107.76(13) . . ?
F1_6 C2_6 F2_6 107.38(12) . . ?
F3_6 C2_6 F2_6 108.03(12) . . ?
F1_6 C2_6 C1_6 110.53(11) . . ?
F3_6 C2_6 C1_6 110.56(12) . . ?
F2_6 C2_6 C1_6 112.40(12) . . ?
F5_6 C3_6 F6_6 107.73(11) . . ?
F5_6 C3_6 F4_6 107.23(12) . . ?
F6_6 C3_6 F4_6 107.58(11) . . ?
F5_6 C3_6 C1_6 110.66(11) . . ?
F6_6 C3_6 C1_6 112.68(12) . . ?
F4_6 C3_6 C1_6 110.73(11) . . ?
F7_6 C4_6 F9_6 108.58(12) . . ?
F7_6 C4_6 F8_6 107.56(12) . . ?
F9_6 C4_6 F8_6 107.51(12) . . ?
F7_6 C4_6 C1_6 111.01(12) . . ?
F9_6 C4_6 C1_6 110.38(12) . . ?
F8_6 C4_6 C1_6 111.66(11) . . ?
C1_4 O1_4 Al1 151.7(6) . . ?
O1_4 C1_4 C3_4 108.6(4) . . ?
O1_4 C1_4 C4_4 110.6(5) . . ?
C3_4 C1_4 C4_4 109.0(2) . . ?
O1_4 C1_4 C2_4 110.6(4) . . ?
C3_4 C1_4 C2_4 108.9(3) . . ?
C4_4 C1_4 C2_4 109.1(3) . . ?
F1_4 C2_4 F3_4 107.1(2) . . ?
F1_4 C2_4 F2_4 108.3(3) . . ?
F3_4 C2_4 F2_4 107.62(16) . . ?
F1_4 C2_4 C1_4 109.7(3) . . ?
F3_4 C2_4 C1_4 111.20(18) . . ?
F2_4 C2_4 C1_4 112.8(2) . . ?
F6_4 C3_4 F4_4 107.93(18) . . ?
F6_4 C3_4 F5_4 108.0(4) . . ?
F4_4 C3_4 F5_4 107.3(3) . . ?
F6_4 C3_4 C1_4 112.6(3) . . ?
F4_4 C3_4 C1_4 110.87(19) . . ?
F5_4 C3_4 C1_4 110.0(4) . . ?
F8_4 C4_4 F7_4 108.1(3) . . ?
F8_4 C4_4 F9_4 107.68(19) . . ?
F7_4 C4_4 F9_4 107.7(3) . . ?
F8_4 C4_4 C1_4 113.6(3) . . ?
F7_4 C4_4 C1_4 110.2(3) . . ?
F9_4 C4_4 C1_4 109.30(19) . . ?
C1_3 O1_3 Al1 146.23(8) . . ?
O1_3 C1_3 C2_3 109.89(10) . . ?
O1_3 C1_3 C4_3 111.51(10) . . ?
C2_3 C1_3 C4_3 110.00(11) . . ?
O1_3 C1_3 C3_3 107.34(10) . . ?
C2_3 C1_3 C3_3 109.02(10) . . ?
C4_3 C1_3 C3_3 109.00(11) . . ?
F1_3 C2_3 F3_3 107.46(12) . . ?
F1_3 C2_3 F2_3 107.72(12) . . ?
F3_3 C2_3 F2_3 107.91(11) . . ?
F1_3 C2_3 C1_3 110.63(11) . . ?
F3_3 C2_3 C1_3 111.06(11) . . ?
F2_3 C2_3 C1_3 111.88(11) . . ?
F5_3 C3_3 F4_3 106.86(12) . . ?
F5_3 C3_3 F6_3 107.53(12) . . ?
F4_3 C3_3 F6_3 108.12(12) . . ?
F5_3 C3_3 C1_3 111.20(11) . . ?
F4_3 C3_3 C1_3 110.58(12) . . ?
F6_3 C3_3 C1_3 112.32(12) . . ?
F7_3 C4_3 F8_3 108.93(13) . . ?
F7_3 C4_3 F9_3 107.13(12) . . ?
F8_3 C4_3 F9_3 107.30(12) . . ?
F7_3 C4_3 C1_3 110.36(11) . . ?
F8_3 C4_3 C1_3 112.56(11) . . ?
F9_3 C4_3 C1_3 110.37(12) . . ?
C1_2 O1_2 Al1 143.02(8) . . ?
O1_2 C1_2 C3_2 110.62(10) . . ?
O1_2 C1_2 C4_2 107.63(9) . . ?
C3_2 C1_2 C4_2 109.66(10) . . ?
O1_2 C1_2 C2_2 110.31(10) . . ?
C3_2 C1_2 C2_2 108.77(10) . . ?
C4_2 C1_2 C2_2 109.84(10) . . ?
F1_2 C2_2 F3_2 107.52(11) . . ?
F1_2 C2_2 F2_2 107.65(11) . . ?
F3_2 C2_2 F2_2 107.00(10) . . ?
F1_2 C2_2 C1_2 111.07(10) . . ?
F3_2 C2_2 C1_2 110.53(11) . . ?
F2_2 C2_2 C1_2 112.84(11) . . ?
F4_2 C3_2 F6_2 107.85(10) . . ?
F4_2 C3_2 F5_2 107.07(11) . . ?
F6_2 C3_2 F5_2 107.62(10) . . ?
F4_2 C3_2 C1_2 111.55(10) . . ?
F6_2 C3_2 C1_2 113.29(11) . . ?
F5_2 C3_2 C1_2 109.21(10) . . ?
F9_2 C4_2 F7_2 107.80(11) . . ?
F9_2 C4_2 F8_2 108.17(11) . . ?
F7_2 C4_2 F8_2 107.88(11) . . ?
F9_2 C4_2 C1_2 110.52(11) . . ?
F7_2 C4_2 C1_2 110.80(10) . . ?
F8_2 C4_2 C1_2 111.54(10) . . ?
O1_4 Al1 O1_3 111.5(3) . . ?
O1_4 Al1 O1_2 117.7(3) . . ?
O1_3 Al1 O1_2 110.60(5) . . ?
O1_3 Al1 O1_5 110.1(9) . . ?
O1_2 Al1 O1_5 122.9(10) . . ?
O1_4 Al1 F1 109.4(3) . . ?
O1_3 Al1 F1 106.87(3) . . ?
O1_2 Al1 F1 99.65(3) . . ?
O1_5 Al1 F1 104.9(10) . . ?
Al1 F1 Al1 180.0 . 2_766 ?
C1_5 O1_5 Al1 152(2) . . ?
O1_5 C1_5 C4_5 107.2(15) . . ?
O1_5 C1_5 C2_5 108.4(14) . . ?
C4_5 C1_5 C2_5 111.7(8) . . ?
O1_5 C1_5 C3_5 107.1(14) . . ?
C4_5 C1_5 C3_5 111.4(9) . . ?
C2_5 C1_5 C3_5 110.9(9) . . ?
F1_5 C2_5 F2_5 108.3(6) . . ?
F1_5 C2_5 F3_5 105.1(9) . . ?
F2_5 C2_5 F3_5 108.7(12) . . ?
F1_5 C2_5 C1_5 110.2(6) . . ?
F2_5 C2_5 C1_5 111.2(8) . . ?
F3_5 C2_5 C1_5 113.0(13) . . ?
F4_5 C3_5 F5_5 106.5(15) . . ?
F4_5 C3_5 F6_5 106.4(7) . . ?
F5_5 C3_5 F6_5 107.9(13) . . ?
F4_5 C3_5 C1_5 110.7(11) . . ?
F5_5 C3_5 C1_5 112.9(16) . . ?
F6_5 C3_5 C1_5 111.9(7) . . ?
F9_5 C4_5 F8_5 109.5(10) . . ?
F9_5 C4_5 F7_5 108.0(5) . . ?
F8_5 C4_5 F7_5 108.7(11) . . ?
F9_5 C4_5 C1_5 111.1(6) . . ?
F8_5 C4_5 C1_5 109.5(12) . . ?
F7_5 C4_5 C1_5 109.9(8) . . ?
O1_10 Al2 O1_7 115.4(12) . . ?
O1_9 Al2 O1_7 109.6(12) . . ?
O1_7 Al2 O1_8 112.4(3) . . ?
O1_10 Al2 O1_6 114.7(13) . . ?
O1_9 Al2 O1_6 118.9(13) . . ?
O1_7 Al2 O1_6 112.00(5) . . ?
O1_8 Al2 O1_6 115.5(4) . . ?
O1_10 Al2 F2 106.2(12) . . ?
O1_9 Al2 F2 108.4(13) . . ?
O1_7 Al2 F2 106.62(4) . . ?
O1_8 Al2 F2 109.0(3) . . ?
O1_6 Al2 F2 100.20(3) . . ?
Al2 F2 Al2 180.0 . 2_567 ?
C1_8 O1_8 Al2 152.0(7) . . ?
O1_8 C1_8 C3_8 110.1(5) . . ?
O1_8 C1_8 C2_8 108.5(5) . . ?
C3_8 C1_8 C2_8 108.5(4) . . ?
O1_8 C1_8 C4_8 111.7(5) . . ?
C3_8 C1_8 C4_8 109.2(4) . . ?
C2_8 C1_8 C4_8 108.8(4) . . ?
F3_8 C2_8 F1_8 107.2(3) . . ?
F3_8 C2_8 F2_8 108.3(4) . . ?
F1_8 C2_8 F2_8 106.6(4) . . ?
F3_8 C2_8 C1_8 110.8(3) . . ?
F1_8 C2_8 C1_8 110.9(3) . . ?
F2_8 C2_8 C1_8 112.9(5) . . ?
F6_8 C3_8 F5_8 107.8(3) . . ?
F6_8 C3_8 F4_8 107.8(3) . . ?
F5_8 C3_8 F4_8 107.5(4) . . ?
F6_8 C3_8 C1_8 111.0(3) . . ?
F5_8 C3_8 C1_8 109.8(3) . . ?
F4_8 C3_8 C1_8 112.8(5) . . ?
F7_8 C4_8 F9_8 108.0(4) . . ?
F7_8 C4_8 F8_8 108.4(5) . . ?
F9_8 C4_8 F8_8 106.9(3) . . ?
F7_8 C4_8 C1_8 114.0(6) . . ?
F9_8 C4_8 C1_8 109.3(3) . . ?
F8_8 C4_8 C1_8 109.9(3) . . ?
C1_9 O1_9 Al2 150(2) . . ?
O1_9 C1_9 C2_9 109.1(18) . . ?
O1_9 C1_9 C4_9 109.1(18) . . ?
C2_9 C1_9 C4_9 111.8(14) . . ?
O1_9 C1_9 C3_9 107.1(18) . . ?
C2_9 C1_9 C3_9 110.4(14) . . ?
C4_9 C1_9 C3_9 109.2(14) . . ?
F1_9 C2_9 F3_9 109.6(11) . . ?
F1_9 C2_9 F2_9 104.6(13) . . ?
F3_9 C2_9 F2_9 108.0(14) . . ?
F1_9 C2_9 C1_9 110.4(13) . . ?
F3_9 C2_9 C1_9 109.8(11) . . ?
F2_9 C2_9 C1_9 114.2(19) . . ?
F4_9 C3_9 F6_9 106.6(15) . . ?
F4_9 C3_9 F5_9 111.3(14) . . ?
F6_9 C3_9 F5_9 109.0(12) . . ?
F4_9 C3_9 C1_9 109.9(17) . . ?
F6_9 C3_9 C1_9 109.6(13) . . ?
F5_9 C3_9 C1_9 110.3(12) . . ?
F9_9 C4_9 F7_9 105.6(17) . . ?
F9_9 C4_9 F8_9 107.3(11) . . ?
F7_9 C4_9 F8_9 107.3(16) . . ?
F9_9 C4_9 C1_9 113.4(13) . . ?
F7_9 C4_9 C1_9 112(2) . . ?
F8_9 C4_9 C1_9 111.3(13) . . ?
C1_7 O1_7 Al2 145.33(8) . . ?
O1_7 C1_7 C4_7 110.22(10) . . ?
O1_7 C1_7 C3_7 107.82(10) . . ?
C4_7 C1_7 C3_7 109.72(10) . . ?
O1_7 C1_7 C2_7 110.69(10) . . ?
C4_7 C1_7 C2_7 109.66(11) . . ?
C3_7 C1_7 C2_7 108.68(10) . . ?
F1_7 C2_7 F2_7 107.37(11) . . ?
F1_7 C2_7 F3_7 108.09(11) . . ?
F2_7 C2_7 F3_7 107.62(11) . . ?
F1_7 C2_7 C1_7 110.29(11) . . ?
F2_7 C2_7 C1_7 110.93(11) . . ?
F3_7 C2_7 C1_7 112.36(11) . . ?
F6_7 C3_7 F4_7 107.64(12) . . ?
F6_7 C3_7 F5_7 107.41(11) . . ?
F4_7 C3_7 F5_7 107.29(11) . . ?
F6_7 C3_7 C1_7 111.16(11) . . ?
F4_7 C3_7 C1_7 110.74(11) . . ?
F5_7 C3_7 C1_7 112.38(11) . . ?
F7_7 C4_7 F9_7 107.49(12) . . ?
F7_7 C4_7 F8_7 107.92(11) . . ?
F9_7 C4_7 F8_7 108.22(12) . . ?
F7_7 C4_7 C1_7 110.88(12) . . ?
F9_7 C4_7 C1_7 109.94(11) . . ?
F8_7 C4_7 C1_7 112.23(11) . . ?
C2_1 C1_1 C5_1 116.25(11) . . ?
C2_1 C1_1 C4_1 72.21(10) . . ?
C5_1 C1_1 C4_1 117.26(11) . . ?
C2_1 C1_1 Si1_1 117.88(9) . . ?
C5_1 C1_1 Si1_1 113.97(10) . . ?
C4_1 C1_1 Si1_1 113.01(9) . . ?
C9_1 Si1_1 C10_1 111.90(10) . . ?
C9_1 Si1_1 C11_1 112.33(9) . . ?
C10_1 Si1_1 C11_1 110.70(10) . . ?
C9_1 Si1_1 C1_1 107.07(7) . . ?
C10_1 Si1_1 C1_1 108.87(7) . . ?
C11_1 Si1_1 C1_1 105.66(7) . . ?
C3_1 C2_1 C6_1 130.42(13) . . ?
C3_1 C2_1 C1_1 98.29(11) . . ?
C6_1 C2_1 C1_1 127.81(12) . . ?
C3_1 C2_1 C4_1 49.61(8) . . ?
C6_1 C2_1 C4_1 145.50(11) . . ?
C1_1 C2_1 C4_1 54.08(8) . . ?
C4_1 C3_1 C2_1 80.57(12) . . ?
C4_1 C3_1 C7_1 136.73(13) . . ?
C2_1 C3_1 C7_1 137.58(13) . . ?
C3_1 C4_1 C8_1 131.19(14) . . ?
C3_1 C4_1 C1_1 98.14(13) . . ?
C8_1 C4_1 C1_1 128.21(13) . . ?
C3_1 C4_1 C2_1 49.81(9) . . ?
C8_1 C4_1 C2_1 148.04(12) . . ?
C1_1 C4_1 C2_1 53.71(8) . . ?
C1_1 C5_1 H5A_1 109.5 . . ?
C1_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C1_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C2_1 C6_1 H6A_1 109.5 . . ?
C2_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C2_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C3_1 C7_1 H7A_1 109.5 . . ?
C3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
Si1_1 C9_1 H9A_1 109.5 . . ?
Si1_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
Si1_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
Si1_1 C10_1 H10A_1 109.5 . . ?
Si1_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
Si1_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
Si1_1 C11_1 H11A_1 109.5 . . ?
Si1_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
Si1_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C4_11 C1_11 C5_11 115.2(16) . . ?
C4_11 C1_11 C2_11 70.6(8) . . ?
C5_11 C1_11 C2_11 110.9(15) . . ?
C4_11 C1_11 Si1_11 114.3(11) . . ?
C5_11 C1_11 Si1_11 119.5(14) . . ?
C2_11 C1_11 Si1_11 116.8(11) . . ?
C11_11 Si1_11 C9_11 113.4(13) . . ?
C11_11 Si1_11 C10_11 108.2(13) . . ?
C9_11 Si1_11 C10_11 114.2(13) . . ?
C11_11 Si1_11 C1_11 106.5(10) . . ?
C9_11 Si1_11 C1_11 107.1(10) . . ?
C10_11 Si1_11 C1_11 107.0(12) . . ?
C3_11 C2_11 C6_11 134.3(17) . . ?
C3_11 C2_11 C1_11 96.5(10) . . ?
C6_11 C2_11 C1_11 127.5(15) . . ?
C3_11 C2_11 C4_11 50.5(7) . . ?
C6_11 C2_11 C4_11 146.1(17) . . ?
C1_11 C2_11 C4_11 54.2(7) . . ?
C2_11 C3_11 C4_11 79.3(10) . . ?
C2_11 C3_11 C7_11 133.9(17) . . ?
C4_11 C3_11 C7_11 137.7(17) . . ?
C3_11 C4_11 C8_11 132.6(17) . . ?
C3_11 C4_11 C1_11 97.0(11) . . ?
C8_11 C4_11 C1_11 129.7(16) . . ?
C3_11 C4_11 C2_11 50.1(7) . . ?
C8_11 C4_11 C2_11 149.8(18) . . ?
C1_11 C4_11 C2_11 55.2(7) . . ?
C1_11 C5_11 H5D_11 109.5 . . ?
C1_11 C5_11 H5E_11 109.5 . . ?
H5D_11 C5_11 H5E_11 109.5 . . ?
C1_11 C5_11 H5F_11 109.5 . . ?
H5D_11 C5_11 H5F_11 109.5 . . ?
H5E_11 C5_11 H5F_11 109.5 . . ?
C2_11 C6_11 H6D_11 109.5 . . ?
C2_11 C6_11 H6E_11 109.5 . . ?
H6D_11 C6_11 H6E_11 109.5 . . ?
C2_11 C6_11 H6F_11 109.5 . . ?
H6D_11 C6_11 H6F_11 109.5 . . ?
H6E_11 C6_11 H6F_11 109.5 . . ?
C3_11 C7_11 H7D_11 109.5 . . ?
C3_11 C7_11 H7E_11 109.5 . . ?
H7D_11 C7_11 H7E_11 109.5 . . ?
C3_11 C7_11 H7F_11 109.5 . . ?
H7D_11 C7_11 H7F_11 109.5 . . ?
H7E_11 C7_11 H7F_11 109.5 . . ?
C4_11 C8_11 H8D_11 109.5 . . ?
C4_11 C8_11 H8E_11 109.5 . . ?
H8D_11 C8_11 H8E_11 109.5 . . ?
C4_11 C8_11 H8F_11 109.5 . . ?
H8D_11 C8_11 H8F_11 109.5 . . ?
H8E_11 C8_11 H8F_11 109.5 . . ?
Si1_11 C9_11 H9D_11 109.5 . . ?
Si1_11 C9_11 H9E_11 109.5 . . ?
H9D_11 C9_11 H9E_11 109.5 . . ?
Si1_11 C9_11 H9F_11 109.5 . . ?
H9D_11 C9_11 H9F_11 109.5 . . ?
H9E_11 C9_11 H9F_11 109.5 . . ?
Si1_11 C10_11 H10D_11 109.5 . . ?
Si1_11 C10_11 H10E_11 109.5 . . ?
H10D_11 C10_11 H10E_11 109.5 . . ?
Si1_11 C10_11 H10F_11 109.5 . . ?
H10D_11 C10_11 H10F_11 109.5 . . ?
H10E_11 C10_11 H10F_11 109.5 . . ?
Si1_11 C11_11 H11D_11 109.5 . . ?
Si1_11 C11_11 H11E_11 109.5 . . ?
H11D_11 C11_11 H11E_11 109.5 . . ?
Si1_11 C11_11 H11F_11 109.5 . . ?
H11D_11 C11_11 H11F_11 109.5 . . ?
H11E_11 C11_11 H11F_11 109.5 . . ?

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
Al2 O1_10 C1_10 C4_10 41(6) . . . . ?
Al2 O1_10 C1_10 C2_10 162(5) . . . . ?
Al2 O1_10 C1_10 C3_10 -81(6) . . . . ?
O1_10 C1_10 C2_10 F2_10 -169(2) . . . . ?
C4_10 C1_10 C2_10 F2_10 -50(2) . . . . ?
C3_10 C1_10 C2_10 F2_10 75.9(19) . . . . ?
O1_10 C1_10 C2_10 F3_10 75.0(19) . . . . ?
C4_10 C1_10 C2_10 F3_10 -165.7(13) . . . . ?
C3_10 C1_10 C2_10 F3_10 -40.0(18) . . . . ?
O1_10 C1_10 C2_10 F1_10 -47(2) . . . . ?
C4_10 C1_10 C2_10 F1_10 72.0(17) . . . . ?
C3_10 C1_10 C2_10 F1_10 -162.3(13) . . . . ?
O1_10 C1_10 C3_10 F4_10 77.4(17) . . . . ?
C4_10 C1_10 C3_10 F4_10 -43.0(17) . . . . ?
C2_10 C1_10 C3_10 F4_10 -168.3(12) . . . . ?
O1_10 C1_10 C3_10 F6_10 -163.8(18) . . . . ?
C4_10 C1_10 C3_10 F6_10 75.8(18) . . . . ?
C2_10 C1_10 C3_10 F6_10 -49.5(18) . . . . ?
O1_10 C1_10 C3_10 F5_10 -46.9(18) . . . . ?
C4_10 C1_10 C3_10 F5_10 -167.3(13) . . . . ?
C2_10 C1_10 C3_10 F5_10 67.4(16) . . . . ?
O1_10 C1_10 C4_10 F7_10 -43.2(19) . . . . ?
C2_10 C1_10 C4_10 F7_10 -160.3(14) . . . . ?
C3_10 C1_10 C4_10 F7_10 75.7(17) . . . . ?
O1_10 C1_10 C4_10 F9_10 78.4(19) . . . . ?
C2_10 C1_10 C4_10 F9_10 -38.7(18) . . . . ?
C3_10 C1_10 C4_10 F9_10 -162.7(13) . . . . ?
O1_10 C1_10 C4_10 F8_10 -161(2) . . . . ?
C2_10 C1_10 C4_10 F8_10 82(2) . . . . ?
C3_10 C1_10 C4_10 F8_10 -42(2) . . . . ?
Al2 O1_6 C1_6 C3_6 60.20(19) . . . . ?
Al2 O1_6 C1_6 C4_6 -179.87(13) . . . . ?
Al2 O1_6 C1_6 C2_6 -60.35(19) . . . . ?
O1_6 C1_6 C2_6 F1_6 -39.98(16) . . . . ?
C3_6 C1_6 C2_6 F1_6 -161.74(12) . . . . ?
C4_6 C1_6 C2_6 F1_6 78.17(14) . . . . ?
O1_6 C1_6 C2_6 F3_6 79.25(14) . . . . ?
C3_6 C1_6 C2_6 F3_6 -42.51(14) . . . . ?
C4_6 C1_6 C2_6 F3_6 -162.60(11) . . . . ?
O1_6 C1_6 C2_6 F2_6 -159.94(12) . . . . ?
C3_6 C1_6 C2_6 F2_6 78.30(15) . . . . ?
C4_6 C1_6 C2_6 F2_6 -41.78(16) . . . . ?
O1_6 C1_6 C3_6 F5_6 -44.95(15) . . . . ?
C4_6 C1_6 C3_6 F5_6 -163.33(11) . . . . ?
C2_6 C1_6 C3_6 F5_6 76.79(14) . . . . ?
O1_6 C1_6 C3_6 F6_6 -165.65(11) . . . . ?
C4_6 C1_6 C3_6 F6_6 75.98(14) . . . . ?
C2_6 C1_6 C3_6 F6_6 -43.91(15) . . . . ?
O1_6 C1_6 C3_6 F4_6 73.81(14) . . . . ?
C4_6 C1_6 C3_6 F4_6 -44.57(14) . . . . ?
C2_6 C1_6 C3_6 F4_6 -164.45(11) . . . . ?
O1_6 C1_6 C4_6 F7_6 -47.52(15) . . . . ?
C3_6 C1_6 C4_6 F7_6 72.93(14) . . . . ?
C2_6 C1_6 C4_6 F7_6 -167.74(11) . . . . ?
O1_6 C1_6 C4_6 F9_6 72.93(14) . . . . ?
C3_6 C1_6 C4_6 F9_6 -166.62(11) . . . . ?
C2_6 C1_6 C4_6 F9_6 -47.29(15) . . . . ?
O1_6 C1_6 C4_6 F8_6 -167.53(12) . . . . ?
C3_6 C1_6 C4_6 F8_6 -47.08(16) . . . . ?
C2_6 C1_6 C4_6 F8_6 72.24(15) . . . . ?
Al1 O1_4 C1_4 C3_4 179.8(12) . . . . ?
Al1 O1_4 C1_4 C4_4 -60.7(14) . . . . ?
Al1 O1_4 C1_4 C2_4 60.3(14) . . . . ?
O1_4 C1_4 C2_4 F1_4 -40.5(5) . . . . ?
C3_4 C1_4 C2_4 F1_4 -159.8(3) . . . . ?
C4_4 C1_4 C2_4 F1_4 81.4(4) . . . . ?
O1_4 C1_4 C2_4 F3_4 77.8(5) . . . . ?
C3_4 C1_4 C2_4 F3_4 -41.5(3) . . . . ?
C4_4 C1_4 C2_4 F3_4 -160.4(2) . . . . ?
O1_4 C1_4 C2_4 F2_4 -161.2(4) . . . . ?
C3_4 C1_4 C2_4 F2_4 79.5(3) . . . . ?
C4_4 C1_4 C2_4 F2_4 -39.4(3) . . . . ?
O1_4 C1_4 C3_4 F6_4 -164.4(5) . . . . ?
C4_4 C1_4 C3_4 F6_4 75.1(4) . . . . ?
C2_4 C1_4 C3_4 F6_4 -43.8(3) . . . . ?
O1_4 C1_4 C3_4 F4_4 74.6(5) . . . . ?
C4_4 C1_4 C3_4 F4_4 -45.9(3) . . . . ?
C2_4 C1_4 C3_4 F4_4 -164.8(2) . . . . ?
O1_4 C1_4 C3_4 F5_4 -43.9(6) . . . . ?
C4_4 C1_4 C3_4 F5_4 -164.4(4) . . . . ?
C2_4 C1_4 C3_4 F5_4 76.7(5) . . . . ?
O1_4 C1_4 C4_4 F8_4 -163.9(4) . . . . ?
C3_4 C1_4 C4_4 F8_4 -44.6(3) . . . . ?
C2_4 C1_4 C4_4 F8_4 74.2(3) . . . . ?
O1_4 C1_4 C4_4 F7_4 -42.4(5) . . . . ?
C3_4 C1_4 C4_4 F7_4 76.9(4) . . . . ?
C2_4 C1_4 C4_4 F7_4 -164.3(3) . . . . ?
O1_4 C1_4 C4_4 F9_4 75.8(4) . . . . ?
C3_4 C1_4 C4_4 F9_4 -164.9(2) . . . . ?
C2_4 C1_4 C4_4 F9_4 -46.1(3) . . . . ?
Al1 O1_3 C1_3 C2_3 83.92(17) . . . . ?
Al1 O1_3 C1_3 C4_3 -38.33(19) . . . . ?
Al1 O1_3 C1_3 C3_3 -157.65(12) . . . . ?
O1_3 C1_3 C2_3 F1_3 -45.57(15) . . . . ?
C4_3 C1_3 C2_3 F1_3 77.57(14) . . . . ?
C3_3 C1_3 C2_3 F1_3 -162.96(11) . . . . ?
O1_3 C1_3 C2_3 F3_3 73.67(13) . . . . ?
C4_3 C1_3 C2_3 F3_3 -163.19(11) . . . . ?
C3_3 C1_3 C2_3 F3_3 -43.71(14) . . . . ?
O1_3 C1_3 C2_3 F2_3 -165.67(11) . . . . ?
C4_3 C1_3 C2_3 F2_3 -42.54(15) . . . . ?
C3_3 C1_3 C2_3 F2_3 76.94(14) . . . . ?
O1_3 C1_3 C3_3 F5_3 -44.12(14) . . . . ?
C2_3 C1_3 C3_3 F5_3 74.87(14) . . . . ?
C4_3 C1_3 C3_3 F5_3 -165.04(11) . . . . ?
O1_3 C1_3 C3_3 F4_3 74.43(14) . . . . ?
C2_3 C1_3 C3_3 F4_3 -166.58(11) . . . . ?
C4_3 C1_3 C3_3 F4_3 -46.49(15) . . . . ?
O1_3 C1_3 C3_3 F6_3 -164.68(11) . . . . ?
C2_3 C1_3 C3_3 F6_3 -45.69(15) . . . . ?
C4_3 C1_3 C3_3 F6_3 74.40(14) . . . . ?
O1_3 C1_3 C4_3 F7_3 -36.77(16) . . . . ?
C2_3 C1_3 C4_3 F7_3 -158.96(12) . . . . ?
C3_3 C1_3 C4_3 F7_3 81.55(14) . . . . ?
O1_3 C1_3 C4_3 F8_3 -158.71(12) . . . . ?
C2_3 C1_3 C4_3 F8_3 79.11(15) . . . . ?
C3_3 C1_3 C4_3 F8_3 -40.38(16) . . . . ?
O1_3 C1_3 C4_3 F9_3 81.44(13) . . . . ?
C2_3 C1_3 C4_3 F9_3 -40.74(14) . . . . ?
C3_3 C1_3 C4_3 F9_3 -160.23(11) . . . . ?
Al1 O1_2 C1_2 C3_2 43.60(17) . . . . ?
Al1 O1_2 C1_2 C4_2 163.38(11) . . . . ?
Al1 O1_2 C1_2 C2_2 -76.80(16) . . . . ?
O1_2 C1_2 C2_2 F1_2 -43.44(14) . . . . ?
C3_2 C1_2 C2_2 F1_2 -164.94(11) . . . . ?
C4_2 C1_2 C2_2 F1_2 75.04(13) . . . . ?
O1_2 C1_2 C2_2 F3_2 75.82(12) . . . . ?
C3_2 C1_2 C2_2 F3_2 -45.68(13) . . . . ?
C4_2 C1_2 C2_2 F3_2 -165.70(10) . . . . ?
O1_2 C1_2 C2_2 F2_2 -164.42(10) . . . . ?
C3_2 C1_2 C2_2 F2_2 74.08(13) . . . . ?
C4_2 C1_2 C2_2 F2_2 -45.94(14) . . . . ?
O1_2 C1_2 C3_2 F4_2 73.28(13) . . . . ?
C4_2 C1_2 C3_2 F4_2 -45.27(14) . . . . ?
C2_2 C1_2 C3_2 F4_2 -165.41(10) . . . . ?
O1_2 C1_2 C3_2 F6_2 -164.79(10) . . . . ?
C4_2 C1_2 C3_2 F6_2 76.65(13) . . . . ?
C2_2 C1_2 C3_2 F6_2 -43.48(14) . . . . ?
O1_2 C1_2 C3_2 F5_2 -44.87(14) . . . . ?
C4_2 C1_2 C3_2 F5_2 -163.42(10) . . . . ?
C2_2 C1_2 C3_2 F5_2 76.44(13) . . . . ?
O1_2 C1_2 C4_2 F9_2 70.56(13) . . . . ?
C3_2 C1_2 C4_2 F9_2 -169.04(10) . . . . ?
C2_2 C1_2 C4_2 F9_2 -49.56(13) . . . . ?
O1_2 C1_2 C4_2 F7_2 -48.86(13) . . . . ?
C3_2 C1_2 C4_2 F7_2 71.53(13) . . . . ?
C2_2 C1_2 C4_2 F7_2 -168.99(10) . . . . ?
O1_2 C1_2 C4_2 F8_2 -169.07(10) . . . . ?
C3_2 C1_2 C4_2 F8_2 -48.67(14) . . . . ?
C2_2 C1_2 C4_2 F8_2 70.81(13) . . . . ?
C1_4 O1_4 Al1 O1_3 154.9(13) . . . . ?
C1_4 O1_4 Al1 O1_2 -75.7(14) . . . . ?
C1_4 O1_4 Al1 F1 37.0(14) . . . . ?
C1_3 O1_3 Al1 O1_4 -22.1(4) . . . . ?
C1_3 O1_3 Al1 O1_2 -155.10(14) . . . . ?
C1_3 O1_3 Al1 O1_5 -16.0(11) . . . . ?
C1_3 O1_3 Al1 F1 97.38(14) . . . . ?
C1_2 O1_2 Al1 O1_4 -74.1(3) . . . . ?
C1_2 O1_2 Al1 O1_3 55.70(14) . . . . ?
C1_2 O1_2 Al1 O1_5 -77.2(11) . . . . ?
C1_2 O1_2 Al1 F1 167.93(13) . . . . ?
O1_3 Al1 O1_5 C1_5 164(4) . . . . ?
O1_2 Al1 O1_5 C1_5 -63(5) . . . . ?
F1 Al1 O1_5 C1_5 50(5) . . . . ?
Al1 O1_5 C1_5 C4_5 -116(4) . . . . ?
Al1 O1_5 C1_5 C2_5 5(5) . . . . ?
Al1 O1_5 C1_5 C3_5 124(4) . . . . ?
O1_5 C1_5 C2_5 F1_5 -77.1(16) . . . . ?
C4_5 C1_5 C2_5 F1_5 40.8(12) . . . . ?
C3_5 C1_5 C2_5 F1_5 165.7(8) . . . . ?
O1_5 C1_5 C2_5 F2_5 162.8(14) . . . . ?
C4_5 C1_5 C2_5 F2_5 -79.4(10) . . . . ?
C3_5 C1_5 C2_5 F2_5 45.6(11) . . . . ?
O1_5 C1_5 C2_5 F3_5 40.2(18) . . . . ?
C4_5 C1_5 C2_5 F3_5 158.1(12) . . . . ?
C3_5 C1_5 C2_5 F3_5 -77.0(14) . . . . ?
O1_5 C1_5 C3_5 F4_5 163.5(14) . . . . ?
C4_5 C1_5 C3_5 F4_5 46.7(12) . . . . ?
C2_5 C1_5 C3_5 F4_5 -78.4(11) . . . . ?
O1_5 C1_5 C3_5 F5_5 44(2) . . . . ?
C4_5 C1_5 C3_5 F5_5 -72.7(17) . . . . ?
C2_5 C1_5 C3_5 F5_5 162.2(15) . . . . ?
O1_5 C1_5 C3_5 F6_5 -77.9(15) . . . . ?
C4_5 C1_5 C3_5 F6_5 165.2(8) . . . . ?
C2_5 C1_5 C3_5 F6_5 40.2(12) . . . . ?
O1_5 C1_5 C4_5 F9_5 -77.8(14) . . . . ?
C2_5 C1_5 C4_5 F9_5 163.6(7) . . . . ?
C3_5 C1_5 C4_5 F9_5 39.0(12) . . . . ?
O1_5 C1_5 C4_5 F8_5 43.3(17) . . . . ?
C2_5 C1_5 C4_5 F8_5 -75.3(15) . . . . ?
C3_5 C1_5 C4_5 F8_5 160.1(13) . . . . ?
O1_5 C1_5 C4_5 F7_5 162.6(13) . . . . ?
C2_5 C1_5 C4_5 F7_5 44.0(12) . . . . ?
C3_5 C1_5 C4_5 F7_5 -80.6(11) . . . . ?
C1_10 O1_10 Al2 O1_7 164(5) . . . . ?
C1_10 O1_10 Al2 O1_6 -64(6) . . . . ?
C1_10 O1_10 Al2 F2 46(6) . . . . ?
C1_6 O1_6 Al2 O1_10 -86.7(13) . . . . ?
C1_6 O1_6 Al2 O1_9 -82.2(14) . . . . ?
C1_6 O1_6 Al2 O1_7 47.39(17) . . . . ?
C1_6 O1_6 Al2 O1_8 -83.0(4) . . . . ?
C1_6 O1_6 Al2 F2 160.10(15) . . . . ?
O1_7 Al2 O1_8 C1_8 159.1(15) . . . . ?
O1_6 Al2 O1_8 C1_8 -70.7(17) . . . . ?
F2 Al2 O1_8 C1_8 41.1(17) . . . . ?
Al2 O1_8 C1_8 C3_8 -104.8(16) . . . . ?
Al2 O1_8 C1_8 C2_8 136.6(15) . . . . ?
Al2 O1_8 C1_8 C4_8 16.6(18) . . . . ?
O1_8 C1_8 C2_8 F3_8 43.5(6) . . . . ?
C3_8 C1_8 C2_8 F3_8 -76.0(5) . . . . ?
C4_8 C1_8 C2_8 F3_8 165.3(4) . . . . ?
O1_8 C1_8 C2_8 F1_8 -75.3(5) . . . . ?
C3_8 C1_8 C2_8 F1_8 165.1(3) . . . . ?
C4_8 C1_8 C2_8 F1_8 46.4(5) . . . . ?
O1_8 C1_8 C2_8 F2_8 165.2(6) . . . . ?
C3_8 C1_8 C2_8 F2_8 45.6(6) . . . . ?
C4_8 C1_8 C2_8 F2_8 -73.1(5) . . . . ?
O1_8 C1_8 C3_8 F6_8 -73.7(5) . . . . ?
C2_8 C1_8 C3_8 F6_8 44.9(5) . . . . ?
C4_8 C1_8 C3_8 F6_8 163.3(3) . . . . ?
O1_8 C1_8 C3_8 F5_8 45.4(5) . . . . ?
C2_8 C1_8 C3_8 F5_8 164.0(4) . . . . ?
C4_8 C1_8 C3_8 F5_8 -77.6(5) . . . . ?
O1_8 C1_8 C3_8 F4_8 165.2(5) . . . . ?
C2_8 C1_8 C3_8 F4_8 -76.2(5) . . . . ?
C4_8 C1_8 C3_8 F4_8 42.2(5) . . . . ?
O1_8 C1_8 C4_8 F7_8 165.6(7) . . . . ?
C3_8 C1_8 C4_8 F7_8 -72.4(6) . . . . ?
C2_8 C1_8 C4_8 F7_8 45.8(6) . . . . ?
O1_8 C1_8 C4_8 F9_8 -73.4(6) . . . . ?
C3_8 C1_8 C4_8 F9_8 48.5(5) . . . . ?
C2_8 C1_8 C4_8 F9_8 166.8(3) . . . . ?
O1_8 C1_8 C4_8 F8_8 43.6(6) . . . . ?
C3_8 C1_8 C4_8 F8_8 165.6(4) . . . . ?
C2_8 C1_8 C4_8 F8_8 -76.2(5) . . . . ?
O1_7 Al2 O1_9 C1_9 174(5) . . . . ?
O1_6 Al2 O1_9 C1_9 -55(6) . . . . ?
F2 Al2 O1_9 C1_9 58(6) . . . . ?
Al2 O1_9 C1_9 C2_9 136(5) . . . . ?
Al2 O1_9 C1_9 C4_9 14(6) . . . . ?
Al2 O1_9 C1_9 C3_9 -105(5) . . . . ?
O1_9 C1_9 C2_9 F1_9 -49(2) . . . . ?
C4_9 C1_9 C2_9 F1_9 71(2) . . . . ?
C3_9 C1_9 C2_9 F1_9 -166.7(15) . . . . ?
O1_9 C1_9 C2_9 F3_9 71.7(19) . . . . ?
C4_9 C1_9 C2_9 F3_9 -167.6(15) . . . . ?
C3_9 C1_9 C2_9 F3_9 -46(2) . . . . ?
O1_9 C1_9 C2_9 F2_9 -166.8(19) . . . . ?
C4_9 C1_9 C2_9 F2_9 -46(2) . . . . ?
C3_9 C1_9 C2_9 F2_9 75.8(19) . . . . ?
O1_9 C1_9 C3_9 F4_9 -163.5(18) . . . . ?
C2_9 C1_9 C3_9 F4_9 -45(2) . . . . ?
C4_9 C1_9 C3_9 F4_9 78.5(19) . . . . ?
O1_9 C1_9 C3_9 F6_9 -46.7(18) . . . . ?
C2_9 C1_9 C3_9 F6_9 72(2) . . . . ?
C4_9 C1_9 C3_9 F6_9 -164.7(15) . . . . ?
O1_9 C1_9 C3_9 F5_9 73.3(18) . . . . ?
C2_9 C1_9 C3_9 F5_9 -168.1(15) . . . . ?
C4_9 C1_9 C3_9 F5_9 -45(2) . . . . ?
O1_9 C1_9 C4_9 F9_9 -40(2) . . . . ?
C2_9 C1_9 C4_9 F9_9 -160.9(16) . . . . ?
C3_9 C1_9 C4_9 F9_9 77(2) . . . . ?
O1_9 C1_9 C4_9 F7_9 -159(2) . . . . ?
C2_9 C1_9 C4_9 F7_9 80(2) . . . . ?
C3_9 C1_9 C4_9 F7_9 -43(2) . . . . ?
O1_9 C1_9 C4_9 F8_9 81(2) . . . . ?
C2_9 C1_9 C4_9 F8_9 -40(2) . . . . ?
C3_9 C1_9 C4_9 F8_9 -162.3(15) . . . . ?
O1_10 Al2 O1_7 C1_7 -11.0(14) . . . . ?
O1_9 Al2 O1_7 C1_7 -10.5(14) . . . . ?
O1_8 Al2 O1_7 C1_7 -12.7(4) . . . . ?
O1_6 Al2 O1_7 C1_7 -144.65(15) . . . . ?
F2 Al2 O1_7 C1_7 106.70(15) . . . . ?
Al2 O1_7 C1_7 C4_7 -69.34(18) . . . . ?
Al2 O1_7 C1_7 C3_7 170.92(12) . . . . ?
Al2 O1_7 C1_7 C2_7 52.16(19) . . . . ?
O1_7 C1_7 C2_7 F1_7 39.35(15) . . . . ?
C4_7 C1_7 C2_7 F1_7 161.18(11) . . . . ?
C3_7 C1_7 C2_7 F1_7 -78.88(13) . . . . ?
O1_7 C1_7 C2_7 F2_7 -79.47(13) . . . . ?
C4_7 C1_7 C2_7 F2_7 42.36(14) . . . . ?
C3_7 C1_7 C2_7 F2_7 162.29(11) . . . . ?
O1_7 C1_7 C2_7 F3_7 160.02(11) . . . . ?
C4_7 C1_7 C2_7 F3_7 -78.16(14) . . . . ?
C3_7 C1_7 C2_7 F3_7 41.78(15) . . . . ?
O1_7 C1_7 C3_7 F6_7 43.91(15) . . . . ?
C4_7 C1_7 C3_7 F6_7 -76.16(14) . . . . ?
C2_7 C1_7 C3_7 F6_7 163.94(11) . . . . ?
O1_7 C1_7 C3_7 F4_7 -75.70(13) . . . . ?
C4_7 C1_7 C3_7 F4_7 164.23(11) . . . . ?
C2_7 C1_7 C3_7 F4_7 44.34(14) . . . . ?
O1_7 C1_7 C3_7 F5_7 164.32(11) . . . . ?
C4_7 C1_7 C3_7 F5_7 44.26(15) . . . . ?
C2_7 C1_7 C3_7 F5_7 -75.64(14) . . . . ?
O1_7 C1_7 C4_7 F7_7 -74.34(13) . . . . ?
C3_7 C1_7 C4_7 F7_7 44.26(14) . . . . ?
C2_7 C1_7 C4_7 F7_7 163.56(11) . . . . ?
O1_7 C1_7 C4_7 F9_7 44.39(15) . . . . ?
C3_7 C1_7 C4_7 F9_7 162.98(11) . . . . ?
C2_7 C1_7 C4_7 F9_7 -77.72(14) . . . . ?
O1_7 C1_7 C4_7 F8_7 164.89(11) . . . . ?
C3_7 C1_7 C4_7 F8_7 -76.52(14) . . . . ?
C2_7 C1_7 C4_7 F8_7 42.78(15) . . . . ?
C5_1 C1_1 C2_1 C3_1 -136.13(12) . . . . ?
C4_1 C1_1 C2_1 C3_1 -23.92(10) . . . . ?
Si1_1 C1_1 C2_1 C3_1 83.22(11) . . . . ?
C5_1 C1_1 C2_1 C6_1 24.33(19) . . . . ?
C4_1 C1_1 C2_1 C6_1 136.55(15) . . . . ?
Si1_1 C1_1 C2_1 C6_1 -116.31(13) . . . . ?
C5_1 C1_1 C2_1 C4_1 -112.22(13) . . . . ?
Si1_1 C1_1 C2_1 C4_1 107.14(10) . . . . ?
C6_1 C2_1 C3_1 C4_1 -134.16(15) . . . . ?
C1_1 C2_1 C3_1 C4_1 25.53(10) . . . . ?
C6_1 C2_1 C3_1 C7_1 21.7(3) . . . . ?
C1_1 C2_1 C3_1 C7_1 -178.62(17) . . . . ?
C4_1 C2_1 C3_1 C7_1 155.9(2) . . . . ?
C2_1 C3_1 C4_1 C8_1 137.44(17) . . . . ?
C7_1 C3_1 C4_1 C8_1 -18.8(3) . . . . ?
C2_1 C3_1 C4_1 C1_1 -25.39(10) . . . . ?
C7_1 C3_1 C4_1 C1_1 178.35(16) . . . . ?
C7_1 C3_1 C4_1 C2_1 -156.3(2) . . . . ?
C2_1 C1_1 C4_1 C3_1 23.98(10) . . . . ?
C5_1 C1_1 C4_1 C3_1 134.91(12) . . . . ?
Si1_1 C1_1 C4_1 C3_1 -89.42(11) . . . . ?
C2_1 C1_1 C4_1 C8_1 -139.60(16) . . . . ?
C5_1 C1_1 C4_1 C8_1 -28.7(2) . . . . ?
Si1_1 C1_1 C4_1 C8_1 107.00(15) . . . . ?
C5_1 C1_1 C4_1 C2_1 110.93(13) . . . . ?
Si1_1 C1_1 C4_1 C2_1 -113.40(10) . . . . ?
C6_1 C2_1 C4_1 C3_1 105.4(2) . . . . ?
C1_1 C2_1 C4_1 C3_1 -148.22(13) . . . . ?
C3_1 C2_1 C4_1 C8_1 -105.9(3) . . . . ?
C6_1 C2_1 C4_1 C8_1 -0.6(4) . . . . ?
C1_1 C2_1 C4_1 C8_1 105.8(2) . . . . ?
C3_1 C2_1 C4_1 C1_1 148.22(13) . . . . ?
C6_1 C2_1 C4_1 C1_1 -106.4(2) . . . . ?
C4_11 C1_11 C2_11 C3_11 -29.4(13) . . . . ?
C5_11 C1_11 C2_11 C3_11 -139.8(19) . . . . ?
Si1_11 C1_11 C2_11 C3_11 78.7(15) . . . . ?
C4_11 C1_11 C2_11 C6_11 137(2) . . . . ?
C5_11 C1_11 C2_11 C6_11 27(3) . . . . ?
Si1_11 C1_11 C2_11 C6_11 -114(2) . . . . ?
C5_11 C1_11 C2_11 C4_11 -110.4(18) . . . . ?
Si1_11 C1_11 C2_11 C4_11 108.1(13) . . . . ?
C6_11 C2_11 C3_11 C4_11 -134(2) . . . . ?
C1_11 C2_11 C3_11 C4_11 31.0(13) . . . . ?
C6_11 C2_11 C3_11 C7_11 15(4) . . . . ?
C1_11 C2_11 C3_11 C7_11 -179(2) . . . . ?
C4_11 C2_11 C3_11 C7_11 150(3) . . . . ?
C2_11 C3_11 C4_11 C8_11 140(2) . . . . ?
C7_11 C3_11 C4_11 C8_11 -8(4) . . . . ?
C2_11 C3_11 C4_11 C1_11 -31.5(13) . . . . ?
C7_11 C3_11 C4_11 C1_11 -179(3) . . . . ?
C7_11 C3_11 C4_11 C2_11 -147(3) . . . . ?
C5_11 C1_11 C4_11 C3_11 133.8(18) . . . . ?
C2_11 C1_11 C4_11 C3_11 29.2(13) . . . . ?
Si1_11 C1_11 C4_11 C3_11 -82.2(15) . . . . ?
C5_11 C1_11 C4_11 C8_11 -38(3) . . . . ?
C2_11 C1_11 C4_11 C8_11 -142(2) . . . . ?
Si1_11 C1_11 C4_11 C8_11 106(2) . . . . ?
C5_11 C1_11 C4_11 C2_11 104.6(17) . . . . ?
Si1_11 C1_11 C4_11 C2_11 -111.4(12) . . . . ?
C6_11 C2_11 C4_11 C3_11 113(3) . . . . ?
C1_11 C2_11 C4_11 C3_11 -140.8(17) . . . . ?
C3_11 C2_11 C4_11 C8_11 -109(3) . . . . ?
C6_11 C2_11 C4_11 C8_11 5(5) . . . . ?
C1_11 C2_11 C4_11 C8_11 111(3) . . . . ?
C3_11 C2_11 C4_11 C1_11 140.8(17) . . . . ?
C6_11 C2_11 C4_11 C1_11 -106(3) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.056


_chemical_properties_physical    Air-sensitive,Moisture-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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1868137'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 Al F28 O3, C18 H31 N2 Si'
_chemical_formula_sum            'C30 H31 Al F28 N2 O3 Si'
_chemical_formula_weight         1054.64

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4236(2)
_cell_length_b                   10.9684(3)
_cell_length_c                   20.6676(5)
_cell_angle_alpha                78.2070(10)
_cell_angle_beta                 88.952(2)
_cell_angle_gamma                83.352(2)
_cell_volume                     2077.06(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      4.666
_cell_measurement_theta_max      59.670

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53293
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.006
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12146
_reflns_number_gt                9199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2016.1-0'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ShelXle-780
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+0.5290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12146
_refine_ls_number_parameters     595
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_4 O 0.02473(12) 0.68126(11) 0.18158(5) 0.0266(2) Uani 1 1 d . U . . .
C1_4 C -0.01222(17) 0.63837(15) 0.12830(8) 0.0234(3) Uani 1 1 d . U . . .
C2_4 C -0.1293(2) 0.55036(19) 0.14974(10) 0.0369(4) Uani 1 1 d . U . . .
F1_4 F -0.09415(16) 0.47349(12) 0.20720(6) 0.0528(3) Uani 1 1 d . U . . .
F2_4 F -0.14757(14) 0.47938(12) 0.10570(6) 0.0500(3) Uani 1 1 d . U . . .
F3_4 F -0.25407(12) 0.61589(14) 0.15740(7) 0.0512(3) Uani 1 1 d . U . . .
C3_4 C -0.0721(2) 0.75041(19) 0.07309(9) 0.0377(4) Uani 1 1 d . U . . .
F4_4 F 0.03313(15) 0.80925(12) 0.04241(6) 0.0511(3) Uani 1 1 d . U . . .
F5_4 F -0.15920(15) 0.83189(12) 0.09878(6) 0.0541(3) Uani 1 1 d . U . . .
F6_4 F -0.14675(15) 0.71363(13) 0.02770(6) 0.0541(3) Uani 1 1 d . U . . .
C4_4 C 0.1181(2) 0.56447(19) 0.10058(9) 0.0341(4) Uani 1 1 d . U . . .
F7_4 F 0.23371(12) 0.62415(12) 0.09958(6) 0.0447(3) Uani 1 1 d . U . . .
F8_4 F 0.09681(13) 0.54955(13) 0.03930(6) 0.0455(3) Uani 1 1 d . U . . .
F9_4 F 0.14849(14) 0.45092(12) 0.13890(7) 0.0511(3) Uani 1 1 d . U . . .
O1_3 O 0.22833(12) 0.85219(11) 0.16095(5) 0.0264(2) Uani 1 1 d . U . . .
C1_3 C 0.31598(16) 0.94279(15) 0.15171(7) 0.0226(3) Uani 1 1 d . U . . .
C2_3 C 0.2334(2) 1.06763(19) 0.16332(11) 0.0384(4) Uani 1 1 d . U . . .
F1_3 F 0.10479(15) 1.08498(15) 0.13589(9) 0.0672(4) Uani 1 1 d . U . . .
F2_3 F 0.29931(16) 1.16762(11) 0.13752(8) 0.0590(4) Uani 1 1 d . U . . .
F3_3 F 0.21746(13) 1.06522(12) 0.22772(6) 0.0468(3) Uani 1 1 d . U . . .
C3_3 C 0.44620(19) 0.90715(18) 0.19910(9) 0.0317(4) Uani 1 1 d . U . . .
F4_3 F 0.53674(12) 0.81791(13) 0.18107(7) 0.0516(3) Uani 1 1 d . U . . .
F5_3 F 0.40433(12) 0.86270(11) 0.26047(5) 0.0390(3) Uani 1 1 d . U . . .
F6_3 F 0.51743(12) 1.00489(13) 0.20128(6) 0.0443(3) Uani 1 1 d . U . . .
C4_3 C 0.3696(2) 0.96117(19) 0.07950(9) 0.0354(4) Uani 1 1 d . U . . .
F7_3 F 0.41333(14) 0.85072(12) 0.06433(6) 0.0475(3) Uani 1 1 d . U . . .
F8_3 F 0.47920(14) 1.02971(13) 0.06924(6) 0.0512(3) Uani 1 1 d . U . . .
F9_3 F 0.26613(15) 1.01612(13) 0.03719(6) 0.0533(3) Uani 1 1 d . U . . .
O1_2 O 0.08468(12) 0.80644(11) 0.28152(6) 0.0267(2) Uani 1 1 d . U . . .
C1_2 C -0.02306(15) 0.81723(14) 0.32414(7) 0.0192(3) Uani 1 1 d . U . . .
C2_2 C -0.16918(17) 0.84893(16) 0.28698(8) 0.0266(3) Uani 1 1 d . U . . .
F1_2 F -0.15564(13) 0.92881(10) 0.22981(5) 0.0391(3) Uani 1 1 d . U . . .
F2_2 F -0.27051(11) 0.90088(12) 0.32166(6) 0.0450(3) Uani 1 1 d . U . . .
F3_2 F -0.21487(10) 0.74736(10) 0.27264(5) 0.0309(2) Uani 1 1 d . U . . .
C3_2 C -0.02540(19) 0.69379(15) 0.37606(8) 0.0269(3) Uani 1 1 d . U . . .
F4_2 F 0.08104(14) 0.67918(11) 0.41951(5) 0.0431(3) Uani 1 1 d . U . . .
F5_2 F -0.00929(12) 0.59530(9) 0.34715(5) 0.0341(2) Uani 1 1 d . U . . .
F6_2 F -0.14756(13) 0.68905(11) 0.41024(5) 0.0403(3) Uani 1 1 d . U . . .
C4_2 C 0.00145(17) 0.92531(15) 0.35928(8) 0.0242(3) Uani 1 1 d . U . . .
F7_2 F 0.13701(11) 0.91802(10) 0.37693(5) 0.0344(2) Uani 1 1 d . U . . .
F8_2 F -0.07801(12) 0.92648(10) 0.41301(5) 0.0377(3) Uani 1 1 d . U . . .
F9_2 F -0.02994(11) 1.03682(9) 0.31854(5) 0.0328(2) Uani 1 1 d . U . . .
Al1_1 Al 0.15849(5) 0.73839(4) 0.21889(2) 0.01887(10) Uani 1 1 d . U . . .
F1_1 F 0.28325(11) 0.62304(10) 0.25087(6) 0.0358(2) Uani 1 1 d . U . . .
N1_5 N 0.60029(13) 0.34767(12) 0.29288(6) 0.0197(2) Uani 1 1 d . . . . .
N2_5 N 0.64451(14) 0.26426(13) 0.10622(6) 0.0235(3) Uani 1 1 d . . . . .
C1_5 C 0.70261(16) 0.25807(14) 0.28070(8) 0.0215(3) Uani 1 1 d . . . . .
H1_5 H 0.7648 0.2148 0.3157 0.026 Uiso 1 1 calc R U . . .
C2_5 C 0.71977(16) 0.22778(14) 0.22034(8) 0.0218(3) Uani 1 1 d . . . . .
H2_5 H 0.7931 0.1643 0.2139 0.026 Uiso 1 1 calc R U . . .
C3_5 C 0.62935(16) 0.28988(14) 0.16697(7) 0.0208(3) Uani 1 1 d . . . . .
C4_5 C 0.52172(17) 0.38174(15) 0.18139(8) 0.0241(3) Uani 1 1 d . . . . .
H4_5 H 0.4564 0.4254 0.1478 0.029 Uiso 1 1 calc R U . . .
C5_5 C 0.51123(16) 0.40790(14) 0.24284(8) 0.0226(3) Uani 1 1 d . . . . .
H5_5 H 0.4389 0.4707 0.2510 0.027 Uiso 1 1 calc R U . . .
C6_5 C 0.75959(19) 0.17255(17) 0.09219(9) 0.0302(4) Uani 1 1 d . . . . .
H6A_5 H 0.7493 0.1605 0.0469 0.045 Uiso 1 1 calc R U . . .
H6B_5 H 0.7549 0.0926 0.1232 0.045 Uiso 1 1 calc R U . . .
H6C_5 H 0.8518 0.2029 0.0970 0.045 Uiso 1 1 calc R U . . .
C7_5 C 0.5565(2) 0.33729(18) 0.05132(8) 0.0328(4) Uani 1 1 d . . . . .
H7A_5 H 0.5845 0.3080 0.0107 0.049 Uiso 1 1 calc R U . . .
H7B_5 H 0.5701 0.4261 0.0458 0.049 Uiso 1 1 calc R U . . .
H7C_5 H 0.4558 0.3269 0.0606 0.049 Uiso 1 1 calc R U . . .
C1_6 C 0.45371(16) 0.34417(14) 0.40229(7) 0.0214(3) Uani 1 1 d . . . . .
Si1_6 Si 0.33822(5) 0.22842(4) 0.37795(2) 0.02139(10) Uani 1 1 d . . . . .
C2_6 C 0.58818(16) 0.38666(15) 0.35851(7) 0.0219(3) Uani 1 1 d . . . . .
C3_6 C 0.68041(17) 0.30694(16) 0.41403(8) 0.0263(3) Uani 1 1 d . . . . .
C4_6 C 0.56933(18) 0.27982(15) 0.45311(8) 0.0248(3) Uani 1 1 d . . . . .
C5_6 C 0.35750(18) 0.45174(16) 0.42353(9) 0.0287(3) Uani 1 1 d . . . . .
H01D_6 H 0.3100 0.5061 0.3845 0.043 Uiso 1 1 calc R U . . .
H01E_6 H 0.4157 0.5006 0.4450 0.043 Uiso 1 1 calc R U . . .
H5_6 H 0.2854 0.4172 0.4545 0.043 Uiso 1 1 calc R U . . .
C6_6 C 0.6090(2) 0.52554(16) 0.34590(9) 0.0324(4) Uani 1 1 d . . . . .
H01G_6 H 0.6985 0.5387 0.3220 0.049 Uiso 1 1 calc R U . . .
H01H_6 H 0.6128 0.5523 0.3882 0.049 Uiso 1 1 calc R U . . .
H01I_6 H 0.5289 0.5748 0.3194 0.049 Uiso 1 1 calc R U . . .
C7_6 C 0.8390(2) 0.2916(2) 0.42475(10) 0.0411(5) Uani 1 1 d . . . . .
H01P_6 H 0.8858 0.2423 0.3942 0.062 Uiso 1 1 calc R U . . .
H01Q_6 H 0.8613 0.2483 0.4704 0.062 Uiso 1 1 calc R U . . .
H01R_6 H 0.8734 0.3744 0.4167 0.062 Uiso 1 1 calc R U . . .
C8_6 C 0.5571(2) 0.21807(19) 0.52392(9) 0.0367(4) Uani 1 1 d . . . . .
H01M_6 H 0.5317 0.1330 0.5269 0.055 Uiso 1 1 calc R U . . .
H8_6 H 0.4829 0.2665 0.5451 0.055 Uiso 1 1 calc R U . . .
H01O_6 H 0.6488 0.2141 0.5464 0.055 Uiso 1 1 calc R U . . .
C9_6 C 0.44931(18) 0.09487(16) 0.35169(9) 0.0278(3) Uani 1 1 d . . . . .
H01A_6 H 0.3924 0.0248 0.3542 0.042 Uiso 1 1 calc R U . . .
H01B_6 H 0.5327 0.0682 0.3809 0.042 Uiso 1 1 calc R U . . .
H01C_6 H 0.4812 0.1216 0.3061 0.042 Uiso 1 1 calc R U . . .
C10_6 C 0.2380(2) 0.16302(18) 0.45377(9) 0.0331(4) Uani 1 1 d . . . . .
H01S_6 H 0.1824 0.2318 0.4700 0.050 Uiso 1 1 calc R U . . .
H10_6 H 0.3058 0.1170 0.4880 0.050 Uiso 1 1 calc R U . . .
H01U_6 H 0.1733 0.1061 0.4430 0.050 Uiso 1 1 calc R U . . .
C11_6 C 0.20345(19) 0.30615(18) 0.31295(9) 0.0322(4) Uani 1 1 d . . . . .
H01J_6 H 0.2517 0.3293 0.2706 0.048 Uiso 1 1 calc R U . . .
H01K_6 H 0.1541 0.3817 0.3253 0.048 Uiso 1 1 calc R U . . .
H11_6 H 0.1338 0.2483 0.3089 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_4 C1_4 1.3486(18) . ?
O1_4 Al1_1 1.7298(12) . ?
C1_4 C2_4 1.549(2) . ?
C1_4 C3_4 1.556(3) . ?
C1_4 C4_4 1.558(2) . ?
C2_4 F3_4 1.330(2) . ?
C2_4 F1_4 1.331(2) . ?
C2_4 F2_4 1.338(2) . ?
C3_4 F4_4 1.326(2) . ?
C3_4 F5_4 1.328(2) . ?
C3_4 F6_4 1.335(2) . ?
C4_4 F8_4 1.331(2) . ?
C4_4 F7_4 1.332(2) . ?
C4_4 F9_4 1.335(2) . ?
O1_3 C1_3 1.3465(18) . ?
O1_3 Al1_1 1.7249(12) . ?
C1_3 C3_3 1.547(2) . ?
C1_3 C4_3 1.548(2) . ?
C1_3 C2_3 1.555(2) . ?
C2_3 F1_3 1.325(2) . ?
C2_3 F3_3 1.332(2) . ?
C2_3 F2_3 1.334(2) . ?
C3_3 F4_3 1.330(2) . ?
C3_3 F5_3 1.332(2) . ?
C3_3 F6_3 1.338(2) . ?
C4_3 F9_3 1.326(2) . ?
C4_3 F7_3 1.331(2) . ?
C4_3 F8_3 1.335(2) . ?
O1_2 C1_2 1.3426(17) . ?
O1_2 Al1_1 1.7200(12) . ?
C1_2 C3_2 1.548(2) . ?
C1_2 C4_2 1.552(2) . ?
C1_2 C2_2 1.557(2) . ?
C2_2 F3_2 1.3285(19) . ?
C2_2 F2_2 1.3291(19) . ?
C2_2 F1_2 1.333(2) . ?
C3_2 F5_2 1.3303(19) . ?
C3_2 F4_2 1.332(2) . ?
C3_2 F6_2 1.340(2) . ?
C4_2 F7_2 1.3239(19) . ?
C4_2 F8_2 1.3292(18) . ?
C4_2 F9_2 1.3404(19) . ?
Al1_1 F1_1 1.6619(11) . ?
N1_5 C1_5 1.3535(19) . ?
N1_5 C5_5 1.355(2) . ?
N1_5 C2_6 1.5018(19) . ?
N2_5 C3_5 1.343(2) . ?
N2_5 C7_5 1.458(2) . ?
N2_5 C6_5 1.458(2) . ?
C1_5 C2_5 1.357(2) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.414(2) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.417(2) . ?
C4_5 C5_5 1.357(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C1_6 C4_6 1.533(2) . ?
C1_6 C5_6 1.535(2) . ?
C1_6 C2_6 1.601(2) . ?
C1_6 Si1_6 1.9106(16) . ?
Si1_6 C9_6 1.8668(17) . ?
Si1_6 C11_6 1.8675(19) . ?
Si1_6 C10_6 1.8723(17) . ?
C2_6 C3_6 1.512(2) . ?
C2_6 C6_6 1.527(2) . ?
C3_6 C4_6 1.334(2) . ?
C3_6 C7_6 1.500(2) . ?
C4_6 C8_6 1.490(2) . ?
C5_6 H01D_6 0.9800 . ?
C5_6 H01E_6 0.9800 . ?
C5_6 H5_6 0.9800 . ?
C6_6 H01G_6 0.9800 . ?
C6_6 H01H_6 0.9800 . ?
C6_6 H01I_6 0.9800 . ?
C7_6 H01P_6 0.9800 . ?
C7_6 H01Q_6 0.9800 . ?
C7_6 H01R_6 0.9800 . ?
C8_6 H01M_6 0.9800 . ?
C8_6 H8_6 0.9800 . ?
C8_6 H01O_6 0.9800 . ?
C9_6 H01A_6 0.9800 . ?
C9_6 H01B_6 0.9800 . ?
C9_6 H01C_6 0.9800 . ?
C10_6 H01S_6 0.9800 . ?
C10_6 H10_6 0.9800 . ?
C10_6 H01U_6 0.9800 . ?
C11_6 H01J_6 0.9800 . ?
C11_6 H01K_6 0.9800 . ?
C11_6 H11_6 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_4 O1_4 Al1_1 145.48(10) . . ?
O1_4 C1_4 C2_4 107.94(13) . . ?
O1_4 C1_4 C3_4 109.71(14) . . ?
C2_4 C1_4 C3_4 109.61(15) . . ?
O1_4 C1_4 C4_4 111.41(13) . . ?
C2_4 C1_4 C4_4 109.33(14) . . ?
C3_4 C1_4 C4_4 108.82(14) . . ?
F3_4 C2_4 F1_4 107.84(16) . . ?
F3_4 C2_4 F2_4 107.99(16) . . ?
F1_4 C2_4 F2_4 107.51(16) . . ?
F3_4 C2_4 C1_4 110.88(16) . . ?
F1_4 C2_4 C1_4 110.25(15) . . ?
F2_4 C2_4 C1_4 112.20(15) . . ?
F4_4 C3_4 F5_4 108.52(17) . . ?
F4_4 C3_4 F6_4 107.83(16) . . ?
F5_4 C3_4 F6_4 107.17(17) . . ?
F4_4 C3_4 C1_4 110.79(16) . . ?
F5_4 C3_4 C1_4 110.31(15) . . ?
F6_4 C3_4 C1_4 112.08(16) . . ?
F8_4 C4_4 F7_4 107.36(15) . . ?
F8_4 C4_4 F9_4 107.92(15) . . ?
F7_4 C4_4 F9_4 107.26(16) . . ?
F8_4 C4_4 C1_4 113.00(15) . . ?
F7_4 C4_4 C1_4 110.44(14) . . ?
F9_4 C4_4 C1_4 110.64(15) . . ?
C1_3 O1_3 Al1_1 144.70(10) . . ?
O1_3 C1_3 C3_3 111.59(13) . . ?
O1_3 C1_3 C4_3 108.03(13) . . ?
C3_3 C1_3 C4_3 108.99(13) . . ?
O1_3 C1_3 C2_3 109.98(13) . . ?
C3_3 C1_3 C2_3 108.88(14) . . ?
C4_3 C1_3 C2_3 109.35(15) . . ?
F1_3 C2_3 F3_3 108.15(16) . . ?
F1_3 C2_3 F2_3 107.26(18) . . ?
F3_3 C2_3 F2_3 107.54(17) . . ?
F1_3 C2_3 C1_3 110.21(16) . . ?
F3_3 C2_3 C1_3 110.65(16) . . ?
F2_3 C2_3 C1_3 112.85(15) . . ?
F4_3 C3_3 F5_3 107.39(16) . . ?
F4_3 C3_3 F6_3 108.28(15) . . ?
F5_3 C3_3 F6_3 107.25(14) . . ?
F4_3 C3_3 C1_3 110.71(14) . . ?
F5_3 C3_3 C1_3 110.43(14) . . ?
F6_3 C3_3 C1_3 112.58(15) . . ?
F9_3 C4_3 F7_3 106.98(15) . . ?
F9_3 C4_3 F8_3 108.25(16) . . ?
F7_3 C4_3 F8_3 107.38(16) . . ?
F9_3 C4_3 C1_3 111.28(16) . . ?
F7_3 C4_3 C1_3 110.25(14) . . ?
F8_3 C4_3 C1_3 112.47(14) . . ?
C1_2 O1_2 Al1_1 148.44(10) . . ?
O1_2 C1_2 C3_2 110.50(13) . . ?
O1_2 C1_2 C4_2 107.62(12) . . ?
C3_2 C1_2 C4_2 109.61(12) . . ?
O1_2 C1_2 C2_2 110.70(12) . . ?
C3_2 C1_2 C2_2 109.07(13) . . ?
C4_2 C1_2 C2_2 109.32(12) . . ?
F3_2 C2_2 F2_2 107.79(13) . . ?
F3_2 C2_2 F1_2 106.96(13) . . ?
F2_2 C2_2 F1_2 107.91(14) . . ?
F3_2 C2_2 C1_2 111.57(13) . . ?
F2_2 C2_2 C1_2 112.44(13) . . ?
F1_2 C2_2 C1_2 109.95(13) . . ?
F5_2 C3_2 F4_2 107.29(14) . . ?
F5_2 C3_2 F6_2 107.38(14) . . ?
F4_2 C3_2 F6_2 107.45(13) . . ?
F5_2 C3_2 C1_2 110.72(13) . . ?
F4_2 C3_2 C1_2 110.95(14) . . ?
F6_2 C3_2 C1_2 112.81(14) . . ?
F7_2 C4_2 F8_2 107.87(13) . . ?
F7_2 C4_2 F9_2 106.89(13) . . ?
F8_2 C4_2 F9_2 107.08(13) . . ?
F7_2 C4_2 C1_2 110.92(13) . . ?
F8_2 C4_2 C1_2 113.18(13) . . ?
F9_2 C4_2 C1_2 110.61(13) . . ?
F1_1 Al1_1 O1_2 108.72(6) . . ?
F1_1 Al1_1 O1_3 111.77(6) . . ?
O1_2 Al1_1 O1_3 108.50(6) . . ?
F1_1 Al1_1 O1_4 110.71(6) . . ?
O1_2 Al1_1 O1_4 108.64(6) . . ?
O1_3 Al1_1 O1_4 108.43(6) . . ?
C1_5 N1_5 C5_5 118.31(13) . . ?
C1_5 N1_5 C2_6 122.13(13) . . ?
C5_5 N1_5 C2_6 119.47(12) . . ?
C3_5 N2_5 C7_5 120.60(14) . . ?
C3_5 N2_5 C6_5 120.66(14) . . ?
C7_5 N2_5 C6_5 118.39(13) . . ?
N1_5 C1_5 C2_5 122.46(14) . . ?
N1_5 C1_5 H1_5 118.8 . . ?
C2_5 C1_5 H1_5 118.8 . . ?
C1_5 C2_5 C3_5 120.52(14) . . ?
C1_5 C2_5 H2_5 119.7 . . ?
C3_5 C2_5 H2_5 119.7 . . ?
N2_5 C3_5 C2_5 122.33(14) . . ?
N2_5 C3_5 C4_5 121.84(14) . . ?
C2_5 C3_5 C4_5 115.83(14) . . ?
C5_5 C4_5 C3_5 120.54(14) . . ?
C5_5 C4_5 H4_5 119.7 . . ?
C3_5 C4_5 H4_5 119.7 . . ?
N1_5 C5_5 C4_5 122.33(14) . . ?
N1_5 C5_5 H5_5 118.8 . . ?
C4_5 C5_5 H5_5 118.8 . . ?
N2_5 C6_5 H6A_5 109.5 . . ?
N2_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
N2_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
N2_5 C7_5 H7A_5 109.5 . . ?
N2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
N2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_6 C1_6 C5_6 113.96(13) . . ?
C4_6 C1_6 C2_6 83.13(11) . . ?
C5_6 C1_6 C2_6 114.60(13) . . ?
C4_6 C1_6 Si1_6 112.49(10) . . ?
C5_6 C1_6 Si1_6 109.59(11) . . ?
C2_6 C1_6 Si1_6 120.81(10) . . ?
C9_6 Si1_6 C11_6 110.77(8) . . ?
C9_6 Si1_6 C10_6 107.75(8) . . ?
C11_6 Si1_6 C10_6 107.44(9) . . ?
C9_6 Si1_6 C1_6 111.66(7) . . ?
C11_6 Si1_6 C1_6 112.30(8) . . ?
C10_6 Si1_6 C1_6 106.64(7) . . ?
N1_5 C2_6 C3_6 116.55(13) . . ?
N1_5 C2_6 C6_6 106.99(12) . . ?
C3_6 C2_6 C6_6 113.57(14) . . ?
N1_5 C2_6 C1_6 115.43(12) . . ?
C3_6 C2_6 C1_6 86.62(11) . . ?
C6_6 C2_6 C1_6 117.05(13) . . ?
C4_6 C3_6 C7_6 134.00(16) . . ?
C4_6 C3_6 C2_6 93.70(13) . . ?
C7_6 C3_6 C2_6 130.99(16) . . ?
C3_6 C4_6 C8_6 133.14(16) . . ?
C3_6 C4_6 C1_6 96.14(13) . . ?
C8_6 C4_6 C1_6 130.54(15) . . ?
C1_6 C5_6 H01D_6 109.5 . . ?
C1_6 C5_6 H01E_6 109.5 . . ?
H01D_6 C5_6 H01E_6 109.5 . . ?
C1_6 C5_6 H5_6 109.5 . . ?
H01D_6 C5_6 H5_6 109.5 . . ?
H01E_6 C5_6 H5_6 109.5 . . ?
C2_6 C6_6 H01G_6 109.5 . . ?
C2_6 C6_6 H01H_6 109.5 . . ?
H01G_6 C6_6 H01H_6 109.5 . . ?
C2_6 C6_6 H01I_6 109.5 . . ?
H01G_6 C6_6 H01I_6 109.5 . . ?
H01H_6 C6_6 H01I_6 109.5 . . ?
C3_6 C7_6 H01P_6 109.5 . . ?
C3_6 C7_6 H01Q_6 109.5 . . ?
H01P_6 C7_6 H01Q_6 109.5 . . ?
C3_6 C7_6 H01R_6 109.5 . . ?
H01P_6 C7_6 H01R_6 109.5 . . ?
H01Q_6 C7_6 H01R_6 109.5 . . ?
C4_6 C8_6 H01M_6 109.5 . . ?
C4_6 C8_6 H8_6 109.5 . . ?
H01M_6 C8_6 H8_6 109.5 . . ?
C4_6 C8_6 H01O_6 109.5 . . ?
H01M_6 C8_6 H01O_6 109.5 . . ?
H8_6 C8_6 H01O_6 109.5 . . ?
Si1_6 C9_6 H01A_6 109.5 . . ?
Si1_6 C9_6 H01B_6 109.5 . . ?
H01A_6 C9_6 H01B_6 109.5 . . ?
Si1_6 C9_6 H01C_6 109.5 . . ?
H01A_6 C9_6 H01C_6 109.5 . . ?
H01B_6 C9_6 H01C_6 109.5 . . ?
Si1_6 C10_6 H01S_6 109.5 . . ?
Si1_6 C10_6 H10_6 109.5 . . ?
H01S_6 C10_6 H10_6 109.5 . . ?
Si1_6 C10_6 H01U_6 109.5 . . ?
H01S_6 C10_6 H01U_6 109.5 . . ?
H10_6 C10_6 H01U_6 109.5 . . ?
Si1_6 C11_6 H01J_6 109.5 . . ?
Si1_6 C11_6 H01K_6 109.5 . . ?
H01J_6 C11_6 H01K_6 109.5 . . ?
Si1_6 C11_6 H11_6 109.5 . . ?
H01J_6 C11_6 H11_6 109.5 . . ?
H01K_6 C11_6 H11_6 109.5 . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.068


_chemical_properties_physical    Air-sensitive,Moisture-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_test
_database_code_depnum_ccdc_archive 'CCDC 1868138'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H10 Al F27 N2 O3'
_chemical_formula_sum            'C19 H10 Al F27 N2 O3'
_chemical_formula_weight         854.27

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.2182(8)
_cell_length_b                   11.3950(7)
_cell_length_c                   21.1752(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.383(3)
_cell_angle_gamma                90
_cell_volume                     2842.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      4.973
_cell_measurement_theta_max      52.041

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106462
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         26.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5604
_reflns_number_gt                5250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2016.5-0'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  ShelXle-780
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.9279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5604
_refine_ls_number_parameters     568
_refine_ls_number_restraints     2976
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.001
_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_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
N1_5 N 0.49921(9) 0.72106(10) 0.66020(5) 0.0168(2) Uani 1 1 d D U . . .
N2_5 N 0.14513(10) 0.73925(11) 0.60143(6) 0.0206(2) Uani 1 1 d D U . . .
C1_5 C 0.44118(12) 0.73951(12) 0.59674(7) 0.0196(3) Uani 1 1 d D U . . .
H1_5 H 0.4836 0.7487 0.5654 0.024 Uiso 1 1 calc R U . . .
C2_5 C 0.32578(11) 0.74565(12) 0.57533(7) 0.0197(3) Uani 1 1 d D U . . .
H2_5 H 0.2902 0.7589 0.5303 0.024 Uiso 1 1 calc R U . . .
C3_5 C 0.25888(11) 0.73233(12) 0.62010(7) 0.0177(3) Uani 1 1 d D U . . .
C4_5 C 0.31973(12) 0.71194(13) 0.68607(7) 0.0221(3) Uani 1 1 d D U . . .
H4_5 H 0.2797 0.7012 0.7185 0.027 Uiso 1 1 calc R U . . .
C5_5 C 0.43521(12) 0.70764(13) 0.70329(7) 0.0208(3) Uani 1 1 d D U . . .
H5_5 H 0.4732 0.6945 0.7480 0.025 Uiso 1 1 calc R U . . .
C6_5 C 0.08484(13) 0.76053(17) 0.53312(7) 0.0314(4) Uani 1 1 d D U . . .
H6A_5 H 0.0977 0.6947 0.5062 0.047 Uiso 1 1 calc R U . . .
H6B_5 H 0.1130 0.8331 0.5181 0.047 Uiso 1 1 calc R U . . .
H6C_5 H 0.0034 0.7681 0.5292 0.047 Uiso 1 1 calc R U . . .
C7_5 C 0.07827(12) 0.72094(16) 0.64834(8) 0.0285(3) Uani 1 1 d D U . . .
H7A_5 H -0.0020 0.7362 0.6270 0.043 Uiso 1 1 calc R U . . .
H7B_5 H 0.1045 0.7746 0.6854 0.043 Uiso 1 1 calc R U . . .
H7C_5 H 0.0874 0.6397 0.6641 0.043 Uiso 1 1 calc R U . . .
O1_4 O 0.70973(8) 0.82362(8) 0.64414(5) 0.01786(19) Uani 1 1 d D U . . .
C1_4 C 0.71971(12) 0.94059(12) 0.63568(7) 0.0201(3) Uani 1 1 d D U . . .
C2_4 C 0.83070(13) 0.98655(14) 0.68367(9) 0.0320(4) Uani 1 1 d D U . . .
F1_4 F 0.81763(9) 0.99408(9) 0.74400(5) 0.0394(2) Uani 1 1 d D U . . .
F2_4 F 0.86023(10) 1.09204(9) 0.66713(7) 0.0534(3) Uani 1 1 d D U . . .
F3_4 F 0.91613(8) 0.91373(10) 0.68566(6) 0.0465(3) Uani 1 1 d D U . . .
C3_4 C 0.72464(17) 0.96101(15) 0.56417(8) 0.0380(4) Uani 1 1 d D U . . .
F4_4 F 0.64456(11) 0.89982(10) 0.52257(5) 0.0456(3) Uani 1 1 d D U . . .
F5_4 F 0.82496(11) 0.92744(10) 0.55639(6) 0.0529(3) Uani 1 1 d D U . . .
F6_4 F 0.70971(14) 1.07422(10) 0.54735(6) 0.0636(4) Uani 1 1 d D U . . .
C4_4 C 0.61709(13) 1.00854(13) 0.64842(7) 0.0250(3) Uani 1 1 d D U . . .
F7_4 F 0.52519(8) 0.99530(9) 0.59846(5) 0.0387(2) Uani 1 1 d D U . . .
F8_4 F 0.63725(8) 1.12316(8) 0.65768(5) 0.0321(2) Uani 1 1 d D U . . .
F9_4 F 0.59278(7) 0.96688(8) 0.70182(4) 0.0282(2) Uani 1 1 d D U . . .
O1_3 O 0.70989(8) 0.58262(8) 0.66829(4) 0.0185(2) Uani 1 1 d D U . . .
C1_3 C 0.71536(11) 0.49997(11) 0.62329(6) 0.0164(3) Uani 1 1 d D U . . .
C2_3 C 0.82085(12) 0.42122(13) 0.65262(7) 0.0221(3) Uani 1 1 d D U . . .
F1_3 F 0.91044(7) 0.48664(9) 0.68034(4) 0.0316(2) Uani 1 1 d D U . . .
F2_3 F 0.84726(8) 0.35402(9) 0.60699(4) 0.0337(2) Uani 1 1 d D U . . .
F3_3 F 0.80245(8) 0.34997(8) 0.69845(4) 0.0305(2) Uani 1 1 d D U . . .
C3_3 C 0.60597(12) 0.42329(13) 0.60853(7) 0.0217(3) Uani 1 1 d D U . . .
F4_3 F 0.51733(7) 0.48388(8) 0.57354(4) 0.0295(2) Uani 1 1 d D U . . .
F5_3 F 0.58261(8) 0.39156(9) 0.66381(4) 0.0322(2) Uani 1 1 d D U . . .
F6_3 F 0.61497(8) 0.32621(8) 0.57515(5) 0.0321(2) Uani 1 1 d D U . . .
C4_3 C 0.72764(11) 0.55747(12) 0.55898(7) 0.0199(3) Uani 1 1 d D U . . .
F7_3 F 0.65153(7) 0.64248(7) 0.53982(4) 0.02575(19) Uani 1 1 d D U . . .
F8_3 F 0.71382(8) 0.48166(8) 0.50952(4) 0.02730(19) Uani 1 1 d D U . . .
F9_3 F 0.83001(8) 0.60571(9) 0.56834(4) 0.0333(2) Uani 1 1 d D U . . .
O1_2 O 0.708(3) 0.741(3) 0.7688(8) 0.0179(4) Uani 0.070(2) 1 d D U P A 2
C1_2 C 0.7656(17) 0.7091(17) 0.8304(10) 0.0173(3) Uani 0.070(2) 1 d D U P A 2
C2_2 C 0.8828(14) 0.6591(15) 0.8294(9) 0.033(3) Uani 0.070(2) 1 d D U P A 2
F1_2 F 0.8726(13) 0.5499(12) 0.8072(6) 0.031(3) Uani 0.070(2) 1 d D U P A 2
F2_2 F 0.954(4) 0.655(4) 0.8888(14) 0.037(6) Uani 0.070(2) 1 d D U P A 2
F3_2 F 0.927(3) 0.726(2) 0.7913(17) 0.0332(3) Uani 0.070(2) 1 d D U P A 2
C3_2 C 0.7780(14) 0.8183(14) 0.8756(7) 0.033(3) Uani 0.070(2) 1 d D U P A 2
F4_2 F 0.683(2) 0.879(3) 0.868(2) 0.0391(3) Uani 0.070(2) 1 d D U P A 2
F5_2 F 0.8563(15) 0.8886(16) 0.8639(8) 0.044(4) Uani 0.070(2) 1 d D U P A 2
F6_2 F 0.8111(15) 0.7875(19) 0.9381(8) 0.0359(6) Uani 0.070(2) 1 d D U P A 2
C4_2 C 0.6982(13) 0.6133(15) 0.8561(9) 0.033(3) Uani 0.070(2) 1 d D U P A 2
F7_2 F 0.6118(13) 0.6569(17) 0.8746(9) 0.043(4) Uani 0.070(2) 1 d D U P A 2
F8_2 F 0.765(3) 0.562(3) 0.9093(12) 0.038(6) Uani 0.070(2) 1 d D U P A 2
F9_2 F 0.664(3) 0.530(3) 0.8114(15) 0.031(6) Uani 0.070(2) 1 d D U P A 2
O1_1 O 0.69195(17) 0.7338(2) 0.77009(7) 0.0179(4) Uani 0.930(2) 1 d D U P A 1
C1_1 C 0.75553(16) 0.69951(17) 0.83001(10) 0.0173(3) Uani 0.930(2) 1 d D U P A
1
C2_1 C 0.74708(14) 0.56465(14) 0.83903(8) 0.0241(3) Uani 0.930(2) 1 d D U P A 1
F1_1 F 0.6415(2) 0.5280(2) 0.81135(14) 0.0353(6) Uani 0.930(2) 1 d D U P A 1
F2_1 F 0.7742(2) 0.53243(18) 0.90185(9) 0.0354(4) Uani 0.930(2) 1 d D U P A 1
F3_1 F 0.81593(11) 0.50693(10) 0.81040(5) 0.0332(3) Uani 0.930(2) 1 d D U P A 1
C3_1 C 0.88231(13) 0.73361(17) 0.83982(8) 0.0268(4) Uani 0.930(2) 1 d D U P A 1
F4_1 F 0.89852(10) 0.84749(12) 0.85305(6) 0.0391(3) Uani 0.930(2) 1 d D U P A 1
F5_1 F 0.91390(17) 0.7113(2) 0.78548(11) 0.0383(5) Uani 0.930(2) 1 d D U P A 1
F6_1 F 0.9512(3) 0.6750(3) 0.88891(11) 0.0359(6) Uani 0.930(2) 1 d D U P A 1
C4_1 C 0.70863(13) 0.76402(14) 0.88184(7) 0.0224(3) Uani 0.930(2) 1 d D U P A 1
F7_1 F 0.68899(19) 0.8764(2) 0.86606(13) 0.0314(3) Uani 0.930(2) 1 d D U P A 1
F8_1 F 0.77973(10) 0.75888(11) 0.94170(5) 0.0318(3) Uani 0.930(2) 1 d D U P A 1
F9_1 F 0.61046(9) 0.71663(12) 0.88478(6) 0.0308(3) Uani 0.930(2) 1 d D U P A 1
Al1 Al 0.66053(3) 0.71582(3) 0.68670(2) 0.01428(9) Uani 1 1 d 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
N1_5 C5_5 1.3588(18) . ?
N1_5 C1_5 1.3590(17) . ?
N1_5 Al1 1.9017(12) . ?
N2_5 C3_5 1.3427(18) . ?
N2_5 C7_5 1.4588(18) . ?
N2_5 C6_5 1.4589(18) . ?
C1_5 C2_5 1.3636(19) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.4145(19) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.4168(19) . ?
C4_5 C5_5 1.361(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
O1_4 C1_4 1.3546(17) . ?
O1_4 Al1 1.7233(10) . ?
C1_4 C3_4 1.549(2) . ?
C1_4 C2_4 1.554(2) . ?
C1_4 C4_4 1.557(2) . ?
C2_4 F3_4 1.3254(19) . ?
C2_4 F2_4 1.328(2) . ?
C2_4 F1_4 1.332(2) . ?
C3_4 F4_4 1.327(2) . ?
C3_4 F5_4 1.335(2) . ?
C3_4 F6_4 1.338(2) . ?
C4_4 F9_4 1.3306(18) . ?
C4_4 F7_4 1.3313(18) . ?
C4_4 F8_4 1.3339(17) . ?
O1_3 C1_3 1.3540(16) . ?
O1_3 Al1 1.7158(10) . ?
C1_3 C4_3 1.5539(18) . ?
C1_3 C3_3 1.5575(18) . ?
C1_3 C2_3 1.5580(18) . ?
C2_3 F1_3 1.3258(17) . ?
C2_3 F3_3 1.3293(17) . ?
C2_3 F2_3 1.3377(17) . ?
C3_3 F5_3 1.3265(17) . ?
C3_3 F4_3 1.3315(17) . ?
C3_3 F6_3 1.3329(17) . ?
C4_3 F7_3 1.3295(16) . ?
C4_3 F9_3 1.3321(16) . ?
C4_3 F8_3 1.3334(16) . ?
O1_2 C1_2 1.357(15) . ?
O1_2 Al1 1.704(16) . ?
C1_2 C2_2 1.546(14) . ?
C1_2 C4_2 1.550(14) . ?
C1_2 C3_2 1.552(14) . ?
C2_2 F3_2 1.325(14) . ?
C2_2 F1_2 1.325(13) . ?
C2_2 F2_2 1.327(14) . ?
C3_2 F5_2 1.320(13) . ?
C3_2 F6_2 1.325(13) . ?
C3_2 F4_2 1.331(14) . ?
C4_2 F7_2 1.316(13) . ?
C4_2 F9_2 1.330(14) . ?
C4_2 F8_2 1.339(14) . ?
O1_1 C1_1 1.358(2) . ?
O1_1 Al1 1.7171(15) . ?
C1_1 C4_1 1.551(2) . ?
C1_1 C2_1 1.555(2) . ?
C1_1 C3_1 1.557(2) . ?
C2_1 F3_1 1.334(2) . ?
C2_1 F2_1 1.334(2) . ?
C2_1 F1_1 1.335(3) . ?
C3_1 F6_1 1.331(3) . ?
C3_1 F4_1 1.331(2) . ?
C3_1 F5_1 1.332(3) . ?
C4_1 F7_1 1.329(3) . ?
C4_1 F9_1 1.3319(19) . ?
C4_1 F8_1 1.3344(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5_5 N1_5 C1_5 116.05(11) . . ?
C5_5 N1_5 Al1 122.31(9) . . ?
C1_5 N1_5 Al1 121.64(9) . . ?
C3_5 N2_5 C7_5 120.94(12) . . ?
C3_5 N2_5 C6_5 120.83(12) . . ?
C7_5 N2_5 C6_5 118.19(12) . . ?
N1_5 C1_5 C2_5 123.98(13) . . ?
N1_5 C1_5 H1_5 118.0 . . ?
C2_5 C1_5 H1_5 118.0 . . ?
C1_5 C2_5 C3_5 120.13(12) . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C3_5 C2_5 H2_5 119.9 . . ?
N2_5 C3_5 C2_5 122.25(12) . . ?
N2_5 C3_5 C4_5 122.09(12) . . ?
C2_5 C3_5 C4_5 115.66(12) . . ?
C5_5 C4_5 C3_5 120.37(13) . . ?
C5_5 C4_5 H4_5 119.8 . . ?
C3_5 C4_5 H4_5 119.8 . . ?
N1_5 C5_5 C4_5 123.80(13) . . ?
N1_5 C5_5 H5_5 118.1 . . ?
C4_5 C5_5 H5_5 118.1 . . ?
N2_5 C6_5 H6A_5 109.5 . . ?
N2_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
N2_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
N2_5 C7_5 H7A_5 109.5 . . ?
N2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
N2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C1_4 O1_4 Al1 145.75(9) . . ?
O1_4 C1_4 C3_4 107.78(12) . . ?
O1_4 C1_4 C2_4 109.79(12) . . ?
C3_4 C1_4 C2_4 109.59(13) . . ?
O1_4 C1_4 C4_4 111.19(11) . . ?
C3_4 C1_4 C4_4 109.67(12) . . ?
C2_4 C1_4 C4_4 108.79(12) . . ?
F3_4 C2_4 F2_4 107.95(13) . . ?
F3_4 C2_4 F1_4 107.68(15) . . ?
F2_4 C2_4 F1_4 107.74(13) . . ?
F3_4 C2_4 C1_4 110.68(13) . . ?
F2_4 C2_4 C1_4 112.55(14) . . ?
F1_4 C2_4 C1_4 110.08(12) . . ?
F4_4 C3_4 F5_4 107.87(14) . . ?
F4_4 C3_4 F6_4 107.78(16) . . ?
F5_4 C3_4 F6_4 107.95(15) . . ?
F4_4 C3_4 C1_4 110.91(14) . . ?
F5_4 C3_4 C1_4 110.64(15) . . ?
F6_4 C3_4 C1_4 111.54(13) . . ?
F9_4 C4_4 F7_4 107.67(13) . . ?
F9_4 C4_4 F8_4 107.37(12) . . ?
F7_4 C4_4 F8_4 108.17(12) . . ?
F9_4 C4_4 C1_4 109.96(11) . . ?
F7_4 C4_4 C1_4 110.74(12) . . ?
F8_4 C4_4 C1_4 112.74(12) . . ?
C1_3 O1_3 Al1 149.44(9) . . ?
O1_3 C1_3 C4_3 110.96(11) . . ?
O1_3 C1_3 C3_3 109.36(11) . . ?
C4_3 C1_3 C3_3 109.75(11) . . ?
O1_3 C1_3 C2_3 108.06(10) . . ?
C4_3 C1_3 C2_3 109.28(11) . . ?
C3_3 C1_3 C2_3 109.39(11) . . ?
F1_3 C2_3 F3_3 107.45(11) . . ?
F1_3 C2_3 F2_3 108.21(12) . . ?
F3_3 C2_3 F2_3 107.31(12) . . ?
F1_3 C2_3 C1_3 110.56(12) . . ?
F3_3 C2_3 C1_3 111.13(11) . . ?
F2_3 C2_3 C1_3 111.98(11) . . ?
F5_3 C3_3 F4_3 107.38(12) . . ?
F5_3 C3_3 F6_3 108.01(12) . . ?
F4_3 C3_3 F6_3 107.73(11) . . ?
F5_3 C3_3 C1_3 110.48(11) . . ?
F4_3 C3_3 C1_3 110.41(11) . . ?
F6_3 C3_3 C1_3 112.64(11) . . ?
F7_3 C4_3 F9_3 107.33(12) . . ?
F7_3 C4_3 F8_3 107.45(11) . . ?
F9_3 C4_3 F8_3 107.60(11) . . ?
F7_3 C4_3 C1_3 110.64(11) . . ?
F9_3 C4_3 C1_3 110.42(11) . . ?
F8_3 C4_3 C1_3 113.18(11) . . ?
C1_2 O1_2 Al1 152(3) . . ?
O1_2 C1_2 C2_2 109.4(18) . . ?
O1_2 C1_2 C4_2 109.5(18) . . ?
C2_2 C1_2 C4_2 109.0(13) . . ?
O1_2 C1_2 C3_2 108.7(15) . . ?
C2_2 C1_2 C3_2 111.3(13) . . ?
C4_2 C1_2 C3_2 108.9(13) . . ?
F3_2 C2_2 F1_2 109.5(17) . . ?
F3_2 C2_2 F2_2 109(2) . . ?
F1_2 C2_2 F2_2 106(2) . . ?
F3_2 C2_2 C1_2 109.3(19) . . ?
F1_2 C2_2 C1_2 110.6(14) . . ?
F2_2 C2_2 C1_2 112(3) . . ?
F5_2 C3_2 F6_2 107.6(14) . . ?
F5_2 C3_2 F4_2 108.4(18) . . ?
F6_2 C3_2 F4_2 106.4(19) . . ?
F5_2 C3_2 C1_2 109.2(14) . . ?
F6_2 C3_2 C1_2 110.9(16) . . ?
F4_2 C3_2 C1_2 114(2) . . ?
F7_2 C4_2 F9_2 110.7(19) . . ?
F7_2 C4_2 F8_2 106.1(17) . . ?
F9_2 C4_2 F8_2 107.0(18) . . ?
F7_2 C4_2 C1_2 112.4(14) . . ?
F9_2 C4_2 C1_2 111(2) . . ?
F8_2 C4_2 C1_2 110(2) . . ?
C1_1 O1_1 Al1 147.48(18) . . ?
O1_1 C1_1 C4_1 107.31(15) . . ?
O1_1 C1_1 C2_1 111.05(17) . . ?
C4_1 C1_1 C2_1 109.41(14) . . ?
O1_1 C1_1 C3_1 110.81(15) . . ?
C4_1 C1_1 C3_1 109.18(14) . . ?
C2_1 C1_1 C3_1 109.05(15) . . ?
F3_1 C2_1 F2_1 107.32(15) . . ?
F3_1 C2_1 F1_1 107.39(16) . . ?
F2_1 C2_1 F1_1 107.9(2) . . ?
F3_1 C2_1 C1_1 111.17(14) . . ?
F2_1 C2_1 C1_1 112.79(16) . . ?
F1_1 C2_1 C1_1 110.08(19) . . ?
F6_1 C3_1 F4_1 107.26(18) . . ?
F6_1 C3_1 F5_1 108.1(2) . . ?
F4_1 C3_1 F5_1 107.85(16) . . ?
F6_1 C3_1 C1_1 112.3(2) . . ?
F4_1 C3_1 C1_1 111.02(15) . . ?
F5_1 C3_1 C1_1 110.09(15) . . ?
F7_1 C4_1 F9_1 107.31(16) . . ?
F7_1 C4_1 F8_1 108.04(17) . . ?
F9_1 C4_1 F8_1 107.77(13) . . ?
F7_1 C4_1 C1_1 110.77(16) . . ?
F9_1 C4_1 C1_1 110.32(13) . . ?
F8_1 C4_1 C1_1 112.44(14) . . ?
O1_2 Al1 O1_3 109.5(12) . . ?
O1_3 Al1 O1_1 110.07(9) . . ?
O1_2 Al1 O1_4 110.2(12) . . ?
O1_3 Al1 O1_4 108.62(5) . . ?
O1_1 Al1 O1_4 116.03(9) . . ?
O1_2 Al1 N1_5 109.8(12) . . ?
O1_3 Al1 N1_5 111.10(5) . . ?
O1_1 Al1 N1_5 103.37(8) . . ?
O1_4 Al1 N1_5 107.54(5) . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
