# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_jusy1
_database_code_depnum_ccdc_archive 'CCDC 2294592'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 Al F10 N2'
_chemical_formula_sum            'C39 H37 Al F10 N2'
_chemical_formula_weight         750.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.3469(3)
_cell_length_b                   12.6120(3)
_cell_length_c                   20.0825(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3633.79(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      67.65
_cell_measurement_theta_min      4.40
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29274
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.376
_diffrn_reflns_theta_min         3.504
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                5591
_reflns_number_total             6530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.33(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00V(H00V), C012(H012), C013(H013), C018(H018)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00P(H00P), C00S(H00S), C00U(H00U), C011(H011), C016(H016),
 C019(H019), C01B(H01J)
2.c Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01A(H01G,H01H,H01I), C01C(H01K,
 H01L,H01M), C01D(H01N,H01O,H01P), C01E(H01Q,H01R,H01S), C01F(H01T,H01U,H01V),
 C01G(H01W,H01X,H01Y)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.50268(6) 0.67346(8) 0.50935(5) 0.02486(19) Uani 1 1 d . . . . .
F002 F 0.30727(13) 0.73532(18) 0.47372(10) 0.0393(5) Uani 1 1 d . . . . .
F003 F 0.59137(13) 0.72079(18) 0.35517(11) 0.0395(5) Uani 1 1 d . . . . .
F004 F 0.48472(15) 0.92986(16) 0.49708(9) 0.0403(5) Uani 1 1 d . . . . .
F005 F 0.47248(15) 0.66521(18) 0.66364(10) 0.0428(5) Uani 1 1 d . . . . .
F006 F 0.22163(15) 0.80835(19) 0.36453(12) 0.0472(6) Uani 1 1 d . . . . .
F007 F 0.44187(17) 1.07648(17) 0.58753(12) 0.0504(6) Uani 1 1 d . . . . .
F008 F 0.50463(19) 0.7926(2) 0.24694(10) 0.0533(6) Uani 1 1 d . . . . .
F009 F 0.4082(2) 1.0193(2) 0.71592(12) 0.0627(7) Uani 1 1 d . . . . .
F00A F 0.4254(2) 0.8133(2) 0.75331(11) 0.0598(7) Uani 1 1 d . . . . .
F00B F 0.32040(19) 0.8402(2) 0.25034(12) 0.0577(7) Uani 1 1 d . . . . .
N00C N 0.67816(17) 0.5456(2) 0.48416(12) 0.0234(5) Uani 1 1 d . . . . .
N00D N 0.71722(16) 0.7048(2) 0.50996(14) 0.0259(6) Uani 1 1 d . . . . .
C00E C 0.4713(2) 0.8963(3) 0.56044(17) 0.0301(7) Uani 1 1 d . . . . .
C00F C 0.64221(19) 0.6399(2) 0.50357(15) 0.0225(6) Uani 1 1 d . . . . .
C00G C 0.6288(2) 0.4446(3) 0.48164(16) 0.0244(6) Uani 1 1 d . . . . .
C00H C 0.7981(2) 0.6512(3) 0.49373(16) 0.0313(8) Uani 1 1 d . . . . .
H00H H 0.859418 0.679704 0.493719 0.038 Uiso 1 1 calc R U . . .
C00I C 0.7151(2) 0.8114(3) 0.53694(17) 0.0293(7) Uani 1 1 d . . . . .
C00J C 0.5939(2) 0.4086(3) 0.42087(17) 0.0315(8) Uani 1 1 d . . . . .
C00K C 0.4638(2) 0.7668(3) 0.64179(17) 0.0321(8) Uani 1 1 d . . . . .
C00L C 0.4560(3) 0.7787(3) 0.30349(17) 0.0359(8) Uani 1 1 d . . . . .
C00M C 0.3595(2) 0.7487(3) 0.41797(17) 0.0299(7) Uani 1 1 d . . . . .
C00N C 0.7190(2) 0.8965(3) 0.49352(18) 0.0362(8) Uani 1 1 d . . . . .
C00O C 0.4988(2) 0.7412(3) 0.36043(17) 0.0297(7) Uani 1 1 d . . . . .
C00P C 0.7741(2) 0.5515(3) 0.47798(17) 0.0296(7) Uani 1 1 d . . . . .
H00P H 0.814886 0.495824 0.465116 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.4800(2) 0.7897(3) 0.57562(16) 0.0269(7) Uani 1 1 d . . . . .
C00R C 0.3135(2) 0.7864(3) 0.36235(18) 0.0337(8) Uani 1 1 d . . . . .
C00S C 0.5463(2) 0.2485(3) 0.4775(2) 0.0384(8) Uani 1 1 d . . . . .
H00S H 0.518368 0.180251 0.475902 0.046 Uiso 1 1 calc R U . . .
C00T C 0.6235(2) 0.3853(3) 0.54064(16) 0.0268(7) Uani 1 1 d . . . . .
C00U C 0.5806(2) 0.2865(3) 0.53699(19) 0.0348(8) Uani 1 1 d . . . . .
H00U H 0.574858 0.244610 0.576095 0.042 Uiso 1 1 calc R U . . .
C00V C 0.6644(3) 0.4237(3) 0.60629(15) 0.0345(8) Uani 1 1 d . . . . .
H00V H 0.688810 0.497062 0.599057 0.041 Uiso 1 1 calc R U . . .
C00W C 0.4539(2) 0.7246(3) 0.42029(17) 0.0281(7) Uani 1 1 d . . . . .
C00X C 0.3628(3) 0.8020(3) 0.30482(17) 0.0370(8) Uani 1 1 d . . . . .
C00Y C 0.4317(3) 0.9451(3) 0.67077(19) 0.0419(9) Uani 1 1 d . . . . .
C00Z C 0.4482(3) 0.9739(3) 0.60575(19) 0.0358(8) Uani 1 1 d . . . . .
C010 C 0.7130(2) 0.8224(3) 0.60717(18) 0.0341(8) Uani 1 1 d . . . . .
C011 C 0.5522(3) 0.3086(3) 0.4205(2) 0.0395(9) Uani 1 1 d . . . . .
H011 H 0.527339 0.281481 0.380047 0.047 Uiso 1 1 calc R U . . .
C012 C 0.7300(3) 0.8845(3) 0.41853(19) 0.0399(9) Uani 1 1 d . . . . .
H012 H 0.723080 0.807684 0.407281 0.048 Uiso 1 1 calc R U . . .
C013 C 0.6030(3) 0.4733(3) 0.35769(18) 0.0450(10) Uani 1 1 d . . . . .
H013 H 0.616531 0.548086 0.371218 0.054 Uiso 1 1 calc R U . . .
C014 C 0.4395(3) 0.8412(3) 0.68959(18) 0.0388(9) Uani 1 1 d . . . . .
C015 C 0.7461(3) 0.3543(4) 0.62748(19) 0.0496(11) Uani 1 1 d . . . . .
H01A H 0.723633 0.282594 0.637336 0.074 Uiso 1 1 calc R U . . .
H01B H 0.775234 0.384428 0.667358 0.074 Uiso 1 1 calc R U . . .
H01C H 0.792012 0.351149 0.591399 0.074 Uiso 1 1 calc R U . . .
C016 C 0.7099(3) 1.0120(3) 0.5895(2) 0.0528(11) Uani 1 1 d . . . . .
H016 H 0.706461 1.081422 0.607667 0.063 Uiso 1 1 calc R U . . .
C017 C 0.6544(3) 0.9464(4) 0.3805(2) 0.0511(11) Uani 1 1 d . . . . .
H01D H 0.592694 0.922719 0.395224 0.077 Uiso 1 1 calc R U . . .
H01E H 0.661109 0.933443 0.332646 0.077 Uiso 1 1 calc R U . . .
H01F H 0.661312 1.022344 0.389506 0.077 Uiso 1 1 calc R U . . .
C018 C 0.7187(3) 0.7276(3) 0.65370(18) 0.0394(9) Uani 1 1 d . . . . .
H018 H 0.679408 0.669766 0.634407 0.047 Uiso 1 1 calc R U . . .
C019 C 0.7154(3) 0.9990(3) 0.5215(2) 0.0477(10) Uani 1 1 d . . . . .
H019 H 0.716835 1.059397 0.493229 0.057 Uiso 1 1 calc R U . . .
C01A C 0.5905(3) 0.4294(4) 0.6609(2) 0.0536(12) Uani 1 1 d . . . . .
H01G H 0.541762 0.479641 0.647798 0.080 Uiso 1 1 calc R U . . .
H01H H 0.619409 0.453111 0.702529 0.080 Uiso 1 1 calc R U . . .
H01I H 0.562957 0.359040 0.667407 0.080 Uiso 1 1 calc R U . . .
C01B C 0.7093(3) 0.9251(3) 0.6317(2) 0.0451(10) Uani 1 1 d . . . . .
H01J H 0.706207 0.936069 0.678496 0.054 Uiso 1 1 calc R U . . .
C01C C 0.8275(3) 0.9197(4) 0.3972(2) 0.0541(12) Uani 1 1 d . . . . .
H01K H 0.835793 0.995115 0.407396 0.081 Uiso 1 1 calc R U . . .
H01L H 0.834978 0.908473 0.349180 0.081 Uiso 1 1 calc R U . . .
H01M H 0.874369 0.878118 0.421255 0.081 Uiso 1 1 calc R U . . .
C01D C 0.6830(3) 0.7504(5) 0.7240(2) 0.0591(13) Uani 1 1 d . . . . .
H01N H 0.727895 0.795392 0.747536 0.089 Uiso 1 1 calc R U . . .
H01O H 0.675440 0.683414 0.748223 0.089 Uiso 1 1 calc R U . . .
H01P H 0.622782 0.786811 0.721417 0.089 Uiso 1 1 calc R U . . .
C01E C 0.5134(4) 0.4749(4) 0.3172(2) 0.0689(16) Uani 1 1 d . . . . .
H01Q H 0.503900 0.405328 0.296464 0.103 Uiso 1 1 calc R U . . .
H01R H 0.517936 0.529215 0.282448 0.103 Uiso 1 1 calc R U . . .
H01S H 0.460678 0.490997 0.346486 0.103 Uiso 1 1 calc R U . . .
C01F C 0.6847(4) 0.4355(4) 0.3151(2) 0.0580(12) Uani 1 1 d . . . . .
H01T H 0.742247 0.438163 0.341341 0.087 Uiso 1 1 calc R U . . .
H01U H 0.691008 0.481535 0.276008 0.087 Uiso 1 1 calc R U . . .
H01V H 0.673388 0.362453 0.300480 0.087 Uiso 1 1 calc R U . . .
C01G C 0.8187(3) 0.6868(4) 0.6582(2) 0.0556(12) Uani 1 1 d . . . . .
H01W H 0.840087 0.665289 0.613870 0.083 Uiso 1 1 calc R U . . .
H01X H 0.821000 0.625689 0.688340 0.083 Uiso 1 1 calc R U . . .
H01Y H 0.859215 0.743084 0.675323 0.083 Uiso 1 1 calc R U . . .
H H 0.456(2) 0.573(3) 0.5269(15) 0.023(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00F 2.049(3) . ?
Al01 C00Q 2.007(4) . ?
Al01 C00W 2.026(4) . ?
Al01 H 1.48(3) . ?
F002 C00M 1.358(4) . ?
F003 C00O 1.358(4) . ?
F004 C00E 1.355(4) . ?
F005 C00K 1.359(4) . ?
F006 C00R 1.348(4) . ?
F007 C00Z 1.348(4) . ?
F008 C00L 1.344(4) . ?
F009 C00Y 1.346(4) . ?
F00A C014 1.342(4) . ?
F00B C00X 1.341(4) . ?
N00C C00F 1.354(4) . ?
N00C C00G 1.458(4) . ?
N00C C00P 1.383(4) . ?
N00D C00F 1.358(4) . ?
N00D C00H 1.382(4) . ?
N00D C00I 1.450(4) . ?
C00E C00Q 1.384(5) . ?
C00E C00Z 1.377(5) . ?
C00G C00J 1.395(4) . ?
C00G C00T 1.403(4) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.342(5) . ?
C00I C00N 1.384(5) . ?
C00I C010 1.417(5) . ?
C00J C011 1.396(5) . ?
C00J C013 1.515(5) . ?
C00K C00Q 1.380(5) . ?
C00K C014 1.387(5) . ?
C00L C00O 1.381(5) . ?
C00L C00X 1.369(5) . ?
C00M C00R 1.382(5) . ?
C00M C00W 1.389(4) . ?
C00N C012 1.522(5) . ?
C00N C019 1.410(5) . ?
C00O C00W 1.380(5) . ?
C00P H00P 0.9500 . ?
C00R C00X 1.369(5) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.377(5) . ?
C00S C011 1.376(6) . ?
C00T C00U 1.392(5) . ?
C00T C00V 1.522(5) . ?
C00U H00U 0.9500 . ?
C00V H00V 1.0000 . ?
C00V C015 1.523(5) . ?
C00V C01A 1.527(5) . ?
C00Y C00Z 1.375(5) . ?
C00Y C014 1.369(5) . ?
C010 C018 1.520(5) . ?
C010 C01B 1.386(5) . ?
C011 H011 0.9500 . ?
C012 H012 1.0000 . ?
C012 C017 1.539(5) . ?
C012 C01C 1.529(5) . ?
C013 H013 1.0000 . ?
C013 C01E 1.521(6) . ?
C013 C01F 1.529(6) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H016 0.9500 . ?
C016 C019 1.378(6) . ?
C016 C01B 1.386(6) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H018 1.0000 . ?
C018 C01D 1.530(5) . ?
C018 C01G 1.528(5) . ?
C019 H019 0.9500 . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01B H01J 0.9500 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01C H01M 0.9800 . ?
C01D H01N 0.9800 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01F H01T 0.9800 . ?
C01F H01U 0.9800 . ?
C01F H01V 0.9800 . ?
C01G H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01G H01Y 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
C00F Al01 H 106.5(12) . . ?
C00Q Al01 C00F 110.31(13) . . ?
C00Q Al01 C00W 107.27(14) . . ?
C00Q Al01 H 113.1(12) . . ?
C00W Al01 C00F 110.70(13) . . ?
C00W Al01 H 109.0(12) . . ?
C00F N00C C00G 126.3(2) . . ?
C00F N00C C00P 111.0(3) . . ?
C00P N00C C00G 121.8(3) . . ?
C00F N00D C00H 110.4(3) . . ?
C00F N00D C00I 125.3(3) . . ?
C00H N00D C00I 124.0(3) . . ?
F004 C00E C00Q 119.8(3) . . ?
F004 C00E C00Z 115.6(3) . . ?
C00Z C00E C00Q 124.5(3) . . ?
N00C C00F Al01 124.8(2) . . ?
N00C C00F N00D 104.8(2) . . ?
N00D C00F Al01 130.1(2) . . ?
C00J C00G N00C 119.3(3) . . ?
C00J C00G C00T 123.0(3) . . ?
C00T C00G N00C 117.6(3) . . ?
N00D C00H H00H 126.3 . . ?
C00P C00H N00D 107.3(3) . . ?
C00P C00H H00H 126.3 . . ?
C00N C00I N00D 118.8(3) . . ?
C00N C00I C010 123.5(3) . . ?
C010 C00I N00D 117.6(3) . . ?
C00G C00J C011 117.0(3) . . ?
C00G C00J C013 121.7(3) . . ?
C011 C00J C013 121.3(3) . . ?
F005 C00K C00Q 119.5(3) . . ?
F005 C00K C014 115.9(3) . . ?
C00Q C00K C014 124.5(3) . . ?
F008 C00L C00O 120.9(3) . . ?
F008 C00L C00X 119.7(3) . . ?
C00X C00L C00O 119.4(3) . . ?
F002 C00M C00R 116.5(3) . . ?
F002 C00M C00W 118.9(3) . . ?
C00R C00M C00W 124.6(3) . . ?
C00I C00N C012 123.5(3) . . ?
C00I C00N C019 117.3(4) . . ?
C019 C00N C012 119.2(4) . . ?
F003 C00O C00L 115.8(3) . . ?
F003 C00O C00W 119.7(3) . . ?
C00W C00O C00L 124.5(3) . . ?
N00C C00P H00P 126.7 . . ?
C00H C00P N00C 106.6(3) . . ?
C00H C00P H00P 126.7 . . ?
C00E C00Q Al01 125.3(3) . . ?
C00K C00Q Al01 120.9(3) . . ?
C00K C00Q C00E 113.6(3) . . ?
F006 C00R C00M 120.7(3) . . ?
F006 C00R C00X 120.2(3) . . ?
C00X C00R C00M 119.0(3) . . ?
C00U C00S H00S 119.7 . . ?
C011 C00S H00S 119.7 . . ?
C011 C00S C00U 120.6(3) . . ?
C00G C00T C00V 122.7(3) . . ?
C00U C00T C00G 117.2(3) . . ?
C00U C00T C00V 120.1(3) . . ?
C00S C00U C00T 121.0(3) . . ?
C00S C00U H00U 119.5 . . ?
C00T C00U H00U 119.5 . . ?
C00T C00V H00V 107.7 . . ?
C00T C00V C015 110.9(3) . . ?
C00T C00V C01A 111.6(3) . . ?
C015 C00V H00V 107.7 . . ?
C015 C00V C01A 111.1(3) . . ?
C01A C00V H00V 107.7 . . ?
C00M C00W Al01 115.9(2) . . ?
C00O C00W Al01 131.0(2) . . ?
C00O C00W C00M 113.1(3) . . ?
F00B C00X C00L 120.3(3) . . ?
F00B C00X C00R 120.4(3) . . ?
C00R C00X C00L 119.4(3) . . ?
F009 C00Y C00Z 119.9(4) . . ?
F009 C00Y C014 120.0(3) . . ?
C014 C00Y C00Z 120.1(3) . . ?
F007 C00Z C00E 121.3(3) . . ?
F007 C00Z C00Y 120.0(3) . . ?
C00Y C00Z C00E 118.8(3) . . ?
C00I C010 C018 122.2(3) . . ?
C01B C010 C00I 116.5(4) . . ?
C01B C010 C018 121.2(3) . . ?
C00J C011 H011 119.4 . . ?
C00S C011 C00J 121.2(4) . . ?
C00S C011 H011 119.4 . . ?
C00N C012 H012 108.0 . . ?
C00N C012 C017 111.6(4) . . ?
C00N C012 C01C 110.1(3) . . ?
C017 C012 H012 108.0 . . ?
C01C C012 H012 108.0 . . ?
C01C C012 C017 111.0(3) . . ?
C00J C013 H013 107.3 . . ?
C00J C013 C01E 112.5(4) . . ?
C00J C013 C01F 111.5(3) . . ?
C01E C013 H013 107.3 . . ?
C01E C013 C01F 110.6(3) . . ?
C01F C013 H013 107.3 . . ?
F00A C014 C00K 121.4(4) . . ?
F00A C014 C00Y 120.1(3) . . ?
C00Y C014 C00K 118.5(3) . . ?
C00V C015 H01A 109.5 . . ?
C00V C015 H01B 109.5 . . ?
C00V C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C019 C016 H016 119.6 . . ?
C019 C016 C01B 120.9(4) . . ?
C01B C016 H016 119.6 . . ?
C012 C017 H01D 109.5 . . ?
C012 C017 H01E 109.5 . . ?
C012 C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C010 C018 H018 107.8 . . ?
C010 C018 C01D 113.7(4) . . ?
C010 C018 C01G 110.6(3) . . ?
C01D C018 H018 107.8 . . ?
C01G C018 H018 107.8 . . ?
C01G C018 C01D 108.8(3) . . ?
C00N C019 H019 119.8 . . ?
C016 C019 C00N 120.4(4) . . ?
C016 C019 H019 119.8 . . ?
C00V C01A H01G 109.5 . . ?
C00V C01A H01H 109.5 . . ?
C00V C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C010 C01B H01J 119.3 . . ?
C016 C01B C010 121.3(4) . . ?
C016 C01B H01J 119.3 . . ?
C012 C01C H01K 109.5 . . ?
C012 C01C H01L 109.5 . . ?
C012 C01C H01M 109.5 . . ?
H01K C01C H01L 109.5 . . ?
H01K C01C H01M 109.5 . . ?
H01L C01C H01M 109.5 . . ?
C018 C01D H01N 109.5 . . ?
C018 C01D H01O 109.5 . . ?
C018 C01D H01P 109.5 . . ?
H01N C01D H01O 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C013 C01E H01Q 109.5 . . ?
C013 C01E H01R 109.5 . . ?
C013 C01E H01S 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
H01Q C01E H01S 109.5 . . ?
H01R C01E H01S 109.5 . . ?
C013 C01F H01T 109.5 . . ?
C013 C01F H01U 109.5 . . ?
C013 C01F H01V 109.5 . . ?
H01T C01F H01U 109.5 . . ?
H01T C01F H01V 109.5 . . ?
H01U C01F H01V 109.5 . . ?
C018 C01G H01W 109.5 . . ?
C018 C01G H01X 109.5 . . ?
C018 C01G H01Y 109.5 . . ?
H01W C01G H01X 109.5 . . ?
H01W C01G H01Y 109.5 . . ?
H01X C01G H01Y 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
F002 C00M C00R F006 0.0(5) . . . . ?
F002 C00M C00R C00X 179.7(3) . . . . ?
F002 C00M C00W Al01 -0.9(4) . . . . ?
F002 C00M C00W C00O 179.8(3) . . . . ?
F003 C00O C00W Al01 1.0(5) . . . . ?
F003 C00O C00W C00M -179.8(3) . . . . ?
F004 C00E C00Q Al01 -4.6(4) . . . . ?
F004 C00E C00Q C00K -179.5(3) . . . . ?
F004 C00E C00Z F007 -1.6(5) . . . . ?
F004 C00E C00Z C00Y 178.7(3) . . . . ?
F005 C00K C00Q Al01 6.6(4) . . . . ?
F005 C00K C00Q C00E -178.3(3) . . . . ?
F005 C00K C014 F00A -0.1(5) . . . . ?
F005 C00K C014 C00Y 178.6(3) . . . . ?
F006 C00R C00X F00B 0.7(5) . . . . ?
F006 C00R C00X C00L -179.6(3) . . . . ?
F008 C00L C00O F003 0.5(5) . . . . ?
F008 C00L C00O C00W -179.8(3) . . . . ?
F008 C00L C00X F00B -1.2(5) . . . . ?
F008 C00L C00X C00R 179.2(3) . . . . ?
F009 C00Y C00Z F007 0.9(6) . . . . ?
F009 C00Y C00Z C00E -179.4(3) . . . . ?
F009 C00Y C014 F00A -1.3(6) . . . . ?
F009 C00Y C014 C00K 180.0(3) . . . . ?
N00C C00G C00J C011 176.2(3) . . . . ?
N00C C00G C00J C013 -2.2(5) . . . . ?
N00C C00G C00T C00U -176.6(3) . . . . ?
N00C C00G C00T C00V 1.7(5) . . . . ?
N00D C00H C00P N00C 0.6(4) . . . . ?
N00D C00I C00N C012 -2.9(5) . . . . ?
N00D C00I C00N C019 179.1(3) . . . . ?
N00D C00I C010 C018 3.7(5) . . . . ?
N00D C00I C010 C01B -178.8(3) . . . . ?
C00F N00C C00G C00J 99.2(4) . . . . ?
C00F N00C C00G C00T -84.4(4) . . . . ?
C00F N00C C00P C00H -0.1(4) . . . . ?
C00F N00D C00H C00P -0.9(4) . . . . ?
C00F N00D C00I C00N -103.1(4) . . . . ?
C00F N00D C00I C010 79.5(4) . . . . ?
C00G N00C C00F Al01 -18.0(4) . . . . ?
C00G N00C C00F N00D 168.6(3) . . . . ?
C00G N00C C00P C00H -169.7(3) . . . . ?
C00G C00J C011 C00S -0.3(5) . . . . ?
C00G C00J C013 C01E -136.0(4) . . . . ?
C00G C00J C013 C01F 99.0(4) . . . . ?
C00G C00T C00U C00S 1.0(5) . . . . ?
C00G C00T C00V C015 -113.1(4) . . . . ?
C00G C00T C00V C01A 122.4(4) . . . . ?
C00H N00D C00F Al01 -172.1(2) . . . . ?
C00H N00D C00F N00C 0.8(3) . . . . ?
C00H N00D C00I C00N 84.2(4) . . . . ?
C00H N00D C00I C010 -93.2(4) . . . . ?
C00I N00D C00F Al01 14.3(5) . . . . ?
C00I N00D C00F N00C -172.8(3) . . . . ?
C00I N00D C00H C00P 172.8(3) . . . . ?
C00I C00N C012 C017 127.7(4) . . . . ?
C00I C00N C012 C01C -108.6(4) . . . . ?
C00I C00N C019 C016 1.1(6) . . . . ?
C00I C010 C018 C01D -160.4(4) . . . . ?
C00I C010 C018 C01G 76.7(4) . . . . ?
C00I C010 C01B C016 -1.6(6) . . . . ?
C00J C00G C00T C00U -0.4(5) . . . . ?
C00J C00G C00T C00V 178.0(3) . . . . ?
C00L C00O C00W Al01 -178.7(3) . . . . ?
C00L C00O C00W C00M 0.5(5) . . . . ?
C00M C00R C00X F00B -178.9(3) . . . . ?
C00M C00R C00X C00L 0.7(5) . . . . ?
C00N C00I C010 C018 -173.6(3) . . . . ?
C00N C00I C010 C01B 3.9(5) . . . . ?
C00O C00L C00X F00B 178.9(3) . . . . ?
C00O C00L C00X C00R -0.8(5) . . . . ?
C00P N00C C00F Al01 173.0(2) . . . . ?
C00P N00C C00F N00D -0.4(3) . . . . ?
C00P N00C C00G C00J -92.9(4) . . . . ?
C00P N00C C00G C00T 83.5(4) . . . . ?
C00Q C00E C00Z F007 179.4(3) . . . . ?
C00Q C00E C00Z C00Y -0.3(6) . . . . ?
C00Q C00K C014 F00A -179.5(3) . . . . ?
C00Q C00K C014 C00Y -0.8(6) . . . . ?
C00R C00M C00W Al01 178.8(3) . . . . ?
C00R C00M C00W C00O -0.5(5) . . . . ?
C00T C00G C00J C011 0.1(5) . . . . ?
C00T C00G C00J C013 -178.4(3) . . . . ?
C00U C00S C011 C00J 0.9(6) . . . . ?
C00U C00T C00V C015 65.3(4) . . . . ?
C00U C00T C00V C01A -59.2(5) . . . . ?
C00V C00T C00U C00S -177.4(3) . . . . ?
C00W C00M C00R F006 -179.7(3) . . . . ?
C00W C00M C00R C00X 0.0(6) . . . . ?
C00X C00L C00O F003 -179.5(3) . . . . ?
C00X C00L C00O C00W 0.1(6) . . . . ?
C00Z C00E C00Q Al01 174.4(3) . . . . ?
C00Z C00E C00Q C00K -0.5(5) . . . . ?
C00Z C00Y C014 F00A 178.6(4) . . . . ?
C00Z C00Y C014 C00K -0.2(6) . . . . ?
C010 C00I C00N C012 174.3(3) . . . . ?
C010 C00I C00N C019 -3.7(5) . . . . ?
C011 C00J C013 C01E 45.6(5) . . . . ?
C011 C00J C013 C01F -79.4(5) . . . . ?
C011 C00S C00U C00T -1.2(5) . . . . ?
C012 C00N C019 C016 -177.0(4) . . . . ?
C013 C00J C011 C00S 178.1(3) . . . . ?
C014 C00K C00Q Al01 -174.1(3) . . . . ?
C014 C00K C00Q C00E 1.1(5) . . . . ?
C014 C00Y C00Z F007 -179.0(3) . . . . ?
C014 C00Y C00Z C00E 0.7(6) . . . . ?
C018 C010 C01B C016 176.0(4) . . . . ?
C019 C00N C012 C017 -54.4(5) . . . . ?
C019 C00N C012 C01C 69.4(5) . . . . ?
C019 C016 C01B C010 -0.8(7) . . . . ?
C01B C010 C018 C01D 22.2(5) . . . . ?
C01B C010 C018 C01G -100.7(4) . . . . ?
C01B C016 C019 C00N 1.0(7) . . . . ?

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

data_iaf
_database_code_depnum_ccdc_archive 'CCDC 2294599'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 Al F11 N2'
_chemical_formula_sum            'C39 H36 Al F11 N2'
_chemical_formula_weight         768.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.4808(11)
_cell_length_b                   12.6637(9)
_cell_length_c                   20.2440(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3712.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    260.00
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45397
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.071
_diffrn_reflns_theta_min         3.490
_diffrn_ambient_temperature      260.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                5469
_reflns_number_total             6772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2008 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+1.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C010(H010), C014(H014), C01A(H01J)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00U(H00U), C00Y(H00Y), C011(H011), C019(H019),
 C01B(H01K), C01D(H01O)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,H01H,H01I), C01C(H01L,
 H01M,H01N), C01E(H01P,H01Q,H01R), C01F(H01S,H01T,H01U), C01G(H01V,H01W,H01X),
 C01H(H01Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.49881(9) 0.68065(11) 0.49114(9) 0.0421(3) Uani 1 1 d . . . . .
F002 F 0.5526(2) 0.5678(2) 0.47387(18) 0.0580(8) Uani 1 1 d . . . . .
F003 F 0.6924(2) 0.7366(3) 0.5279(2) 0.0742(10) Uani 1 1 d . . . . .
F004 F 0.4092(2) 0.7278(3) 0.6419(2) 0.0705(10) Uani 1 1 d . . . . .
F005 F 0.5380(3) 0.6627(3) 0.33963(19) 0.0765(11) Uani 1 1 d . . . . .
F006 F 0.5184(3) 0.9330(3) 0.49851(18) 0.0683(9) Uani 1 1 d . . . . .
F007 F 0.7757(3) 0.8087(3) 0.6368(2) 0.0888(13) Uani 1 1 d . . . . .
N008 N 0.2889(3) 0.7088(3) 0.4826(2) 0.0431(9) Uani 1 1 d . . . . .
F009 F 0.5648(3) 1.0750(3) 0.4074(2) 0.0902(13) Uani 1 1 d . . . . .
N00A N 0.3247(3) 0.5501(3) 0.5093(2) 0.0403(9) Uani 1 1 d . . . . .
F00B F 0.4935(4) 0.8000(4) 0.7497(2) 0.0967(14) Uani 1 1 d . . . . .
F00C F 0.6033(4) 1.0117(4) 0.2821(2) 0.1049(16) Uani 1 1 d . . . . .
F00D F 0.6765(4) 0.8441(4) 0.7484(2) 0.1047(16) Uani 1 1 d . . . . .
C00E C 0.6396(4) 0.7518(4) 0.5825(3) 0.0541(13) Uani 1 1 d . . . . .
F00F F 0.5895(4) 0.8057(4) 0.2493(2) 0.1049(16) Uani 1 1 d . . . . .
C00G C 0.2926(4) 0.8152(4) 0.4559(3) 0.0503(13) Uani 1 1 d . . . . .
C00H C 0.3620(3) 0.6445(3) 0.4919(3) 0.0387(10) Uani 1 1 d . . . . .
C00I C 0.5424(5) 0.7856(5) 0.6942(3) 0.0634(16) Uani 1 1 d . . . . .
C00J C 0.4530(5) 0.2549(5) 0.5254(5) 0.076(2) Uani 1 1 d . . . . .
H00J H 0.479754 0.188348 0.528946 0.092 Uiso 1 1 calc R U . . .
C00K C 0.3729(3) 0.4502(4) 0.5153(3) 0.0431(11) Uani 1 1 d . . . . .
C00L C 0.4017(4) 0.4153(5) 0.5777(3) 0.0596(15) Uani 1 1 d . . . . .
C00M C 0.5015(4) 0.7469(4) 0.6377(3) 0.0521(13) Uani 1 1 d . . . . .
C00N C 0.2075(3) 0.6562(4) 0.4943(3) 0.0567(14) Uani 1 1 d . . . . .
H00N H 0.148243 0.684243 0.491428 0.068 Uiso 1 1 calc R U . . .
C00O C 0.6350(5) 0.8061(5) 0.6931(3) 0.0674(17) Uani 1 1 d . . . . .
C00P C 0.5461(4) 0.7294(4) 0.5790(3) 0.0498(13) Uani 1 1 d . . . . .
C00Q C 0.6843(4) 0.7889(5) 0.6373(3) 0.0602(15) Uani 1 1 d . . . . .
C00R C 0.5351(4) 0.8972(5) 0.4369(3) 0.0517(13) Uani 1 1 d . . . . .
C00S C 0.5791(5) 0.9406(5) 0.3284(3) 0.0690(18) Uani 1 1 d . . . . .
C00T C 0.5456(4) 0.7650(5) 0.3593(3) 0.0562(15) Uani 1 1 d . . . . .
C00U C 0.4246(4) 0.2910(5) 0.4649(4) 0.0658(17) Uani 1 1 d . . . . .
H00U H 0.433228 0.248829 0.427831 0.079 Uiso 1 1 calc R U . . .
C00V C 0.2960(4) 0.8261(5) 0.3872(3) 0.0587(15) Uani 1 1 d . . . . .
C00W C 0.2751(5) 0.8873(6) 0.5733(4) 0.0728(19) Uani 1 1 d . . . . .
H00W H 0.283802 0.812654 0.584394 0.087 Uiso 1 1 calc R U . . .
C00X C 0.3829(4) 0.3897(4) 0.4578(3) 0.0514(13) Uani 1 1 d . . . . .
C00Y C 0.2300(3) 0.5562(5) 0.5109(3) 0.0523(13) Uani 1 1 d . . . . .
H00Y H 0.189216 0.501890 0.521289 0.063 Uiso 1 1 calc R U . . .
C00Z C 0.2884(4) 0.8996(5) 0.4993(3) 0.0622(16) Uani 1 1 d . . . . .
C010 C 0.3492(5) 0.4258(5) 0.3907(3) 0.0660(17) Uani 1 1 d . . . . .
H010 H 0.329470 0.499481 0.395338 0.079 Uiso 1 1 calc R U . . .
C011 C 0.4423(5) 0.3162(5) 0.5805(4) 0.076(2) Uani 1 1 d . . . . .
H011 H 0.462767 0.290746 0.621035 0.092 Uiso 1 1 calc R U . . .
C012 C 0.5269(4) 0.7908(4) 0.4238(3) 0.0486(12) Uani 1 1 d . . . . .
C013 C 0.3468(6) 0.9519(6) 0.6126(5) 0.094(3) Uani 1 1 d . . . . .
H01A H 0.407723 0.934963 0.597257 0.141 Uiso 1 1 calc R U . . .
H01B H 0.341879 0.934927 0.658726 0.141 Uiso 1 1 calc R U . . .
H01C H 0.335348 1.025860 0.606389 0.141 Uiso 1 1 calc R U . . .
C014 C 0.3874(6) 0.4813(6) 0.6385(3) 0.084(2) Uani 1 1 d . . . . .
H014 H 0.375397 0.553732 0.623854 0.101 Uiso 1 1 calc R U . . .
C015 C 0.1769(6) 0.9177(8) 0.5919(5) 0.099(3) Uani 1 1 d . . . . .
H01D H 0.167389 0.991384 0.583123 0.148 Uiso 1 1 calc R U . . .
H01E H 0.167072 0.904120 0.638049 0.148 Uiso 1 1 calc R U . . .
H01F H 0.134095 0.876698 0.566313 0.148 Uiso 1 1 calc R U . . .
C016 C 0.2651(6) 0.3623(8) 0.3702(4) 0.096(3) Uani 1 1 d . . . . .
H01G H 0.282213 0.289616 0.364781 0.144 Uiso 1 1 calc R U . . .
H01H H 0.241571 0.389307 0.329248 0.144 Uiso 1 1 calc R U . . .
H01I H 0.218441 0.367939 0.403708 0.144 Uiso 1 1 calc R U . . .
C017 C 0.5589(4) 0.9723(4) 0.3913(3) 0.0607(16) Uani 1 1 d . . . . .
C018 C 0.5722(5) 0.8366(6) 0.3118(3) 0.0689(17) Uani 1 1 d . . . . .
C019 C 0.2935(5) 1.0010(5) 0.4709(5) 0.081(2) Uani 1 1 d . . . . .
H019 H 0.292375 1.060089 0.498186 0.097 Uiso 1 1 calc R U . . .
C01A C 0.2900(5) 0.7332(6) 0.3403(3) 0.0717(18) Uani 1 1 d . . . . .
H01J H 0.323193 0.674126 0.360697 0.086 Uiso 1 1 calc R U . . .
C01B C 0.3001(6) 1.0144(6) 0.4042(5) 0.090(3) Uani 1 1 d . . . . .
H01K H 0.304160 1.082098 0.386656 0.108 Uiso 1 1 calc R U . . .
C01C C 0.3338(7) 0.7535(9) 0.2722(4) 0.111(3) Uani 1 1 d . . . . .
H01L H 0.294124 0.798501 0.246767 0.166 Uiso 1 1 calc R U . . .
H01M H 0.341921 0.687518 0.249578 0.166 Uiso 1 1 calc R U . . .
H01N H 0.392744 0.787011 0.277889 0.166 Uiso 1 1 calc R U . . .
C01D C 0.3008(5) 0.9292(6) 0.3630(4) 0.076(2) Uani 1 1 d . . . . .
H01O H 0.304576 0.940061 0.317681 0.091 Uiso 1 1 calc R U . . .
C01E C 0.4247(7) 0.4234(8) 0.3391(4) 0.107(3) Uani 1 1 d . . . . .
H01P H 0.476501 0.463980 0.354159 0.161 Uiso 1 1 calc R U . . .
H01Q H 0.401782 0.452881 0.298554 0.161 Uiso 1 1 calc R U . . .
H01R H 0.443566 0.351678 0.331652 0.161 Uiso 1 1 calc R U . . .
C01F C 0.3026(8) 0.4447(8) 0.6771(4) 0.117(4) Uani 1 1 d . . . . .
H01S H 0.249108 0.448499 0.649167 0.175 Uiso 1 1 calc R U . . .
H01T H 0.293944 0.489350 0.714857 0.175 Uiso 1 1 calc R U . . .
H01U H 0.311486 0.373104 0.691374 0.175 Uiso 1 1 calc R U . . .
C01G C 0.1910(6) 0.6997(8) 0.3314(5) 0.104(3) Uani 1 1 d . . . . .
H01V H 0.166094 0.677767 0.373157 0.155 Uiso 1 1 calc R U . . .
H01W H 0.188156 0.641930 0.300734 0.155 Uiso 1 1 calc R U . . .
H01X H 0.155660 0.757911 0.314612 0.155 Uiso 1 1 calc R U . . .
C01H C 0.4712(9) 0.4848(9) 0.6835(5) 0.150(5) Uani 1 1 d . . . . .
H01Y H 0.477630 0.418248 0.705734 0.224 Uiso 1 1 calc R U . . .
H H 0.463391 0.539954 0.715568 0.224 Uiso 1 1 calc R U . . .
HA H 0.525478 0.498446 0.657688 0.224 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
Al01 F002 1.665(3) . ?
Al01 C00H 2.034(5) . ?
Al01 C00P 2.003(6) . ?
Al01 C012 1.992(6) . ?
F003 C00E 1.358(7) . ?
F004 C00M 1.361(6) . ?
F005 C00T 1.359(7) . ?
F006 C00R 1.349(6) . ?
F007 C00Q 1.348(7) . ?
N008 C00G 1.453(7) . ?
N008 C00H 1.349(6) . ?
N008 C00N 1.374(6) . ?
F009 C017 1.344(7) . ?
N00A C00H 1.358(6) . ?
N00A C00K 1.450(6) . ?
N00A C00Y 1.374(6) . ?
F00B C00I 1.341(8) . ?
F00C C00S 1.346(7) . ?
F00D C00O 1.358(7) . ?
C00E C00P 1.386(8) . ?
C00E C00Q 1.366(8) . ?
F00F C018 1.347(8) . ?
C00G C00V 1.399(9) . ?
C00G C00Z 1.384(8) . ?
C00I C00M 1.379(9) . ?
C00I C00O 1.366(10) . ?
C00J H00J 0.9300 . ?
C00J C00U 1.369(10) . ?
C00J C011 1.369(11) . ?
C00K C00L 1.401(8) . ?
C00K C00X 1.400(7) . ?
C00L C011 1.386(9) . ?
C00L C014 1.503(10) . ?
C00M C00P 1.371(8) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.351(8) . ?
C00O C00Q 1.354(10) . ?
C00R C012 1.379(8) . ?
C00R C017 1.369(8) . ?
C00S C017 1.368(10) . ?
C00S C018 1.362(9) . ?
C00T C012 1.374(8) . ?
C00T C018 1.377(9) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.396(8) . ?
C00V C01A 1.513(10) . ?
C00V C01D 1.396(9) . ?
C00W H00W 0.9800 . ?
C00W C00Z 1.519(10) . ?
C00W C013 1.542(10) . ?
C00W C015 1.521(10) . ?
C00X C010 1.514(9) . ?
C00Y H00Y 0.9300 . ?
C00Z C019 1.410(9) . ?
C010 H010 0.9800 . ?
C010 C016 1.517(10) . ?
C010 C01E 1.513(10) . ?
C011 H011 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9800 . ?
C014 C01F 1.527(13) . ?
C014 C01H 1.517(11) . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C019 H019 0.9300 . ?
C019 C01B 1.364(12) . ?
C01A H01J 0.9800 . ?
C01A C01C 1.539(11) . ?
C01A C01G 1.506(11) . ?
C01B H01K 0.9300 . ?
C01B C01D 1.363(11) . ?
C01C H01L 0.9600 . ?
C01C H01M 0.9600 . ?
C01C H01N 0.9600 . ?
C01D H01O 0.9300 . ?
C01E H01P 0.9600 . ?
C01E H01Q 0.9600 . ?
C01E H01R 0.9600 . ?
C01F H01S 0.9600 . ?
C01F H01T 0.9600 . ?
C01F H01U 0.9600 . ?
C01G H01V 0.9600 . ?
C01G H01W 0.9600 . ?
C01G H01X 0.9600 . ?
C01H H01Y 0.9600 . ?
C01H H 0.9600 . ?
C01H HA 0.9600 . ?

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
F002 Al01 C00H 105.30(18) . . ?
F002 Al01 C00P 106.9(2) . . ?
F002 Al01 C012 111.2(2) . . ?
C00P Al01 C00H 113.3(2) . . ?
C012 Al01 C00H 111.2(2) . . ?
C012 Al01 C00P 108.7(2) . . ?
C00H N008 C00G 125.7(4) . . ?
C00H N008 C00N 110.9(4) . . ?
C00N N008 C00G 123.1(4) . . ?
C00H N00A C00K 126.7(4) . . ?
C00H N00A C00Y 110.7(4) . . ?
C00Y N00A C00K 121.9(4) . . ?
F003 C00E C00P 118.6(5) . . ?
F003 C00E C00Q 116.3(5) . . ?
C00Q C00E C00P 125.1(6) . . ?
C00V C00G N008 117.5(5) . . ?
C00Z C00G N008 118.6(5) . . ?
C00Z C00G C00V 123.8(5) . . ?
N008 C00H Al01 128.8(3) . . ?
N008 C00H N00A 104.8(4) . . ?
N00A C00H Al01 126.0(3) . . ?
F00B C00I C00M 121.1(6) . . ?
F00B C00I C00O 120.4(6) . . ?
C00O C00I C00M 118.5(6) . . ?
C00U C00J H00J 119.8 . . ?
C011 C00J H00J 119.8 . . ?
C011 C00J C00U 120.3(6) . . ?
C00L C00K N00A 119.6(5) . . ?
C00X C00K N00A 117.2(4) . . ?
C00X C00K C00L 123.0(5) . . ?
C00K C00L C014 121.5(6) . . ?
C011 C00L C00K 116.7(6) . . ?
C011 C00L C014 121.8(6) . . ?
F004 C00M C00I 115.7(5) . . ?
F004 C00M C00P 119.3(5) . . ?
C00P C00M C00I 125.0(5) . . ?
N008 C00N H00N 126.6 . . ?
C00Y C00N N008 106.9(4) . . ?
C00Y C00N H00N 126.6 . . ?
F00D C00O C00I 119.2(7) . . ?
C00Q C00O F00D 120.8(7) . . ?
C00Q C00O C00I 120.0(6) . . ?
C00E C00P Al01 116.3(5) . . ?
C00M C00P Al01 131.2(4) . . ?
C00M C00P C00E 112.5(5) . . ?
F007 C00Q C00E 121.5(6) . . ?
F007 C00Q C00O 119.6(6) . . ?
C00O C00Q C00E 118.9(6) . . ?
F006 C00R C012 119.3(5) . . ?
F006 C00R C017 115.8(5) . . ?
C017 C00R C012 124.8(6) . . ?
F00C C00S C017 120.5(6) . . ?
F00C C00S C018 119.7(6) . . ?
C018 C00S C017 119.8(5) . . ?
F005 C00T C012 119.3(5) . . ?
F005 C00T C018 116.5(6) . . ?
C012 C00T C018 124.2(6) . . ?
C00J C00U H00U 119.3 . . ?
C00J C00U C00X 121.4(6) . . ?
C00X C00U H00U 119.3 . . ?
C00G C00V C01A 123.0(6) . . ?
C01D C00V C00G 116.2(6) . . ?
C01D C00V C01A 120.7(7) . . ?
C00Z C00W H00W 107.9 . . ?
C00Z C00W C013 111.7(7) . . ?
C00Z C00W C015 109.7(6) . . ?
C013 C00W H00W 107.9 . . ?
C015 C00W H00W 107.9 . . ?
C015 C00W C013 111.6(6) . . ?
C00K C00X C010 123.1(5) . . ?
C00U C00X C00K 116.7(6) . . ?
C00U C00X C010 120.2(6) . . ?
N00A C00Y H00Y 126.6 . . ?
C00N C00Y N00A 106.7(5) . . ?
C00N C00Y H00Y 126.6 . . ?
C00G C00Z C00W 123.6(6) . . ?
C00G C00Z C019 116.2(7) . . ?
C019 C00Z C00W 120.1(6) . . ?
C00X C010 H010 107.2 . . ?
C00X C010 C016 110.1(6) . . ?
C016 C010 H010 107.2 . . ?
C01E C010 C00X 112.4(7) . . ?
C01E C010 H010 107.2 . . ?
C01E C010 C016 112.3(6) . . ?
C00J C011 C00L 121.8(7) . . ?
C00J C011 H011 119.1 . . ?
C00L C011 H011 119.1 . . ?
C00R C012 Al01 124.8(4) . . ?
C00T C012 Al01 121.6(4) . . ?
C00T C012 C00R 113.5(5) . . ?
C00W C013 H01A 109.5 . . ?
C00W C013 H01B 109.5 . . ?
C00W C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00L C014 H014 107.2 . . ?
C00L C014 C01F 111.2(6) . . ?
C00L C014 C01H 113.5(9) . . ?
C01F C014 H014 107.2 . . ?
C01H C014 H014 107.2 . . ?
C01H C014 C01F 110.2(8) . . ?
C00W C015 H01D 109.5 . . ?
C00W C015 H01E 109.5 . . ?
C00W C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C010 C016 H01G 109.5 . . ?
C010 C016 H01H 109.5 . . ?
C010 C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
F009 C017 C00R 121.7(6) . . ?
F009 C017 C00S 119.7(6) . . ?
C00S C017 C00R 118.6(6) . . ?
F00F C018 C00S 119.9(6) . . ?
F00F C018 C00T 121.0(6) . . ?
C00S C018 C00T 119.1(6) . . ?
C00Z C019 H019 119.3 . . ?
C01B C019 C00Z 121.4(7) . . ?
C01B C019 H019 119.3 . . ?
C00V C01A H01J 107.6 . . ?
C00V C01A C01C 114.1(7) . . ?
C01C C01A H01J 107.6 . . ?
C01G C01A C00V 110.4(6) . . ?
C01G C01A H01J 107.6 . . ?
C01G C01A C01C 109.4(7) . . ?
C019 C01B H01K 119.8 . . ?
C01D C01B C019 120.5(7) . . ?
C01D C01B H01K 119.8 . . ?
C01A C01C H01L 109.5 . . ?
C01A C01C H01M 109.5 . . ?
C01A C01C H01N 109.5 . . ?
H01L C01C H01M 109.5 . . ?
H01L C01C H01N 109.5 . . ?
H01M C01C H01N 109.5 . . ?
C00V C01D H01O 119.1 . . ?
C01B C01D C00V 121.7(7) . . ?
C01B C01D H01O 119.1 . . ?
C010 C01E H01P 109.5 . . ?
C010 C01E H01Q 109.5 . . ?
C010 C01E H01R 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
H01P C01E H01R 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
C014 C01F H01S 109.5 . . ?
C014 C01F H01T 109.5 . . ?
C014 C01F H01U 109.5 . . ?
H01S C01F H01T 109.5 . . ?
H01S C01F H01U 109.5 . . ?
H01T C01F H01U 109.5 . . ?
C01A C01G H01V 109.5 . . ?
C01A C01G H01W 109.5 . . ?
C01A C01G H01X 109.5 . . ?
H01V C01G H01W 109.5 . . ?
H01V C01G H01X 109.5 . . ?
H01W C01G H01X 109.5 . . ?
C014 C01H H01Y 109.5 . . ?
C014 C01H H 109.5 . . ?
C014 C01H HA 109.5 . . ?
H01Y C01H H 109.5 . . ?
H01Y C01H HA 109.5 . . ?
H C01H HA 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
F003 C00E C00P Al01 -1.8(7) . . . . ?
F003 C00E C00P C00M 179.2(5) . . . . ?
F003 C00E C00Q F007 -0.2(8) . . . . ?
F003 C00E C00Q C00O 179.6(5) . . . . ?
F004 C00M C00P Al01 1.6(8) . . . . ?
F004 C00M C00P C00E -179.6(5) . . . . ?
F005 C00T C012 Al01 5.0(8) . . . . ?
F005 C00T C012 C00R -178.5(5) . . . . ?
F005 C00T C018 F00F 0.0(10) . . . . ?
F005 C00T C018 C00S 178.6(6) . . . . ?
F006 C00R C012 Al01 -3.8(8) . . . . ?
F006 C00R C012 C00T 179.9(5) . . . . ?
F006 C00R C017 F009 -0.3(9) . . . . ?
F006 C00R C017 C00S 178.3(6) . . . . ?
N008 C00G C00V C01A 3.8(8) . . . . ?
N008 C00G C00V C01D -179.2(5) . . . . ?
N008 C00G C00Z C00W -3.2(8) . . . . ?
N008 C00G C00Z C019 179.2(5) . . . . ?
N008 C00N C00Y N00A 0.4(7) . . . . ?
N00A C00K C00L C011 176.1(5) . . . . ?
N00A C00K C00L C014 -2.6(8) . . . . ?
N00A C00K C00X C00U -176.3(5) . . . . ?
N00A C00K C00X C010 2.4(8) . . . . ?
F00B C00I C00M F004 1.8(9) . . . . ?
F00B C00I C00M C00P -179.8(6) . . . . ?
F00B C00I C00O F00D -1.9(10) . . . . ?
F00B C00I C00O C00Q 178.4(6) . . . . ?
F00C C00S C017 F009 -1.1(10) . . . . ?
F00C C00S C017 C00R -179.7(6) . . . . ?
F00C C00S C018 F00F -0.1(11) . . . . ?
F00C C00S C018 C00T -178.8(7) . . . . ?
F00D C00O C00Q F007 0.6(9) . . . . ?
F00D C00O C00Q C00E -179.2(6) . . . . ?
C00G N008 C00H Al01 14.0(8) . . . . ?
C00G N008 C00H N00A -172.4(5) . . . . ?
C00G N008 C00N C00Y 172.5(5) . . . . ?
C00G C00V C01A C01C -156.0(7) . . . . ?
C00G C00V C01A C01G 80.4(8) . . . . ?
C00G C00V C01D C01B -1.5(10) . . . . ?
C00G C00Z C019 C01B 1.5(10) . . . . ?
C00H N008 C00G C00V 82.2(7) . . . . ?
C00H N008 C00G C00Z -100.7(6) . . . . ?
C00H N008 C00N C00Y -0.6(7) . . . . ?
C00H N00A C00K C00L 98.0(6) . . . . ?
C00H N00A C00K C00X -86.2(6) . . . . ?
C00H N00A C00Y C00N -0.1(6) . . . . ?
C00I C00M C00P Al01 -176.8(5) . . . . ?
C00I C00M C00P C00E 2.0(8) . . . . ?
C00I C00O C00Q F007 -179.6(6) . . . . ?
C00I C00O C00Q C00E 0.5(9) . . . . ?
C00J C00U C00X C00K 0.9(9) . . . . ?
C00J C00U C00X C010 -177.9(6) . . . . ?
C00K N00A C00H Al01 -15.9(7) . . . . ?
C00K N00A C00H N008 170.2(4) . . . . ?
C00K N00A C00Y C00N -171.1(5) . . . . ?
C00K C00L C011 C00J -0.6(10) . . . . ?
C00K C00L C014 C01F 99.3(8) . . . . ?
C00K C00L C014 C01H -135.9(7) . . . . ?
C00K C00X C010 C016 -108.3(7) . . . . ?
C00K C00X C010 C01E 125.7(7) . . . . ?
C00L C00K C00X C00U -0.7(8) . . . . ?
C00L C00K C00X C010 178.1(6) . . . . ?
C00M C00I C00O F00D -179.9(6) . . . . ?
C00M C00I C00O C00Q 0.3(10) . . . . ?
C00N N008 C00G C00V -89.8(7) . . . . ?
C00N N008 C00G C00Z 87.2(7) . . . . ?
C00N N008 C00H Al01 -173.2(4) . . . . ?
C00N N008 C00H N00A 0.5(6) . . . . ?
C00O C00I C00M F004 179.8(5) . . . . ?
C00O C00I C00M C00P -1.7(10) . . . . ?
C00P C00E C00Q F007 180.0(5) . . . . ?
C00P C00E C00Q C00O -0.2(9) . . . . ?
C00Q C00E C00P Al01 178.0(5) . . . . ?
C00Q C00E C00P C00M -1.0(8) . . . . ?
C00U C00J C011 C00L 0.8(11) . . . . ?
C00U C00X C010 C016 70.4(8) . . . . ?
C00U C00X C010 C01E -55.6(8) . . . . ?
C00V C00G C00Z C00W 173.7(6) . . . . ?
C00V C00G C00Z C019 -3.9(9) . . . . ?
C00W C00Z C019 C01B -176.2(7) . . . . ?
C00X C00K C00L C011 0.5(9) . . . . ?
C00X C00K C00L C014 -178.2(6) . . . . ?
C00Y N00A C00H Al01 173.7(4) . . . . ?
C00Y N00A C00H N008 -0.2(6) . . . . ?
C00Y N00A C00K C00L -92.6(6) . . . . ?
C00Y N00A C00K C00X 83.3(6) . . . . ?
C00Z C00G C00V C01A -173.1(6) . . . . ?
C00Z C00G C00V C01D 3.9(9) . . . . ?
C00Z C019 C01B C01D 0.8(12) . . . . ?
C011 C00J C00U C00X -1.0(10) . . . . ?
C011 C00L C014 C01F -79.4(9) . . . . ?
C011 C00L C014 C01H 45.5(10) . . . . ?
C012 C00R C017 F009 179.4(6) . . . . ?
C012 C00R C017 C00S -2.0(10) . . . . ?
C012 C00T C018 F00F 180.0(6) . . . . ?
C012 C00T C018 C00S -1.4(11) . . . . ?
C013 C00W C00Z C00G 130.4(6) . . . . ?
C013 C00W C00Z C019 -52.1(8) . . . . ?
C014 C00L C011 C00J 178.1(7) . . . . ?
C015 C00W C00Z C00G -105.3(7) . . . . ?
C015 C00W C00Z C019 72.2(8) . . . . ?
C017 C00R C012 Al01 176.5(5) . . . . ?
C017 C00R C012 C00T 0.2(9) . . . . ?
C017 C00S C018 F00F 178.1(7) . . . . ?
C017 C00S C018 C00T -0.5(11) . . . . ?
C018 C00S C017 F009 -179.3(6) . . . . ?
C018 C00S C017 C00R 2.1(10) . . . . ?
C018 C00T C012 Al01 -175.0(5) . . . . ?
C018 C00T C012 C00R 1.5(9) . . . . ?
C019 C01B C01D C00V -0.8(12) . . . . ?
C01A C00V C01D C01B 175.6(7) . . . . ?
C01D C00V C01A C01C 27.1(9) . . . . ?
C01D C00V C01A C01G -96.5(8) . . . . ?

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

data_l1
_database_code_depnum_ccdc_archive 'CCDC 2294597'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H51 Al2 F10 N2, B C24 F20, 2(C7 H8)'
_chemical_formula_sum            'C87 H67 Al2 B F30 N2'
_chemical_formula_weight         1775.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1747(9)
_cell_length_b                   18.3068(13)
_cell_length_c                   33.223(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.272(4)
_cell_angle_gamma                90
_cell_volume                     7990.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            79000
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10211
_reflns_number_total             14061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+9.4836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C12 \\sim C2A-C12A
 with sigma of 0.02
 C1-C8 \\sim C1A-C8A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C9-C3 \\sim C9A-C3A
 with sigma of 0.02
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C2-C9 \\sim C2A-C9A
 with sigma of 0.04
 C1-C10 \\sim C1A-C10A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C12 \\sim C1A-C12A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 C10-C3 \\sim C10A-C3A
 with sigma of 0.04
 C3-C12 \\sim C3A-C12A
 with sigma of 0.04
 C4-C13 \\sim C4A-C13A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4-C14 \\sim C4A-C14A
 with sigma of 0.02
 C13-C11 \\sim C13A-C11A
 with sigma of 0.02
 C11-C7 \\sim C11A-C7A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C4-C11 \\sim C4A-C11A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C13-C7 \\sim C13A-C7A
 with sigma of 0.04
 C13-C5 \\sim C13A-C5A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.04
 C11-C6 \\sim C11A-C6A
 with sigma of 0.04
 C7-C5 \\sim C7A-C5A
 with sigma of 0.04
 C5-C14 \\sim C5A-C14A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C031 \\sim C026 \\sim C02Q \\sim C02N \\sim C033 \\sim C02V \\sim C02F \\sim
C02L \\sim C02W \\sim C02U: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C02X \\sim C02R \\sim C02Z: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C8A)=Sof(H8A)=Sof(C1A)=Sof(H1AA)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C8)=Sof(H8)=
 Sof(C1)=Sof(H1A)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C4A)=Sof(C13A)=Sof(H13A)=
 Sof(C11A)=Sof(H11A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=1-
 FVAR(2)
 Sof(C4)=Sof(C13)=Sof(H13)=Sof(C11)=Sof(H11)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=
 Sof(C5)=Sof(H5)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C01U(H01U), C021(H021), C027(H027), C02R(H02R)
5.b Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C01G(H01G), C01L(H01L), C01M(H01M), C022(H022), C029(H029),
 C02E(H02E), C02I(H02I), C3(H3), C9(H9), C10(H10), C8(H8), C1(H1A), C13(H13),
 C11(H11), C7(H7), C6(H6), C5(H5), C3A(H3A), C9A(H9A), C10A(H10A), C8A(H8A),
 C1A(H1AA), C13A(H13A), C11A(H11A), C7A(H7A), C6A(H6A), C5A(H5A)
5.c Fitted hexagon refined as free rotating group:
 C2(C3,C9,C10,C8,C1), C4(C13,C11,C7,C6,C5), C2A(C3A,C9A,C10A,C8A,C1A),
 C4A(C13A,C11A,C7A,C6A,C5A)
5.d Idealised Me refined as rotating group:
 C02D(H02A,H02B,H02C), C02G(H02D,H02F,H02G), C02M(H02H,H02J,H02K), C02O(H02L,
 H02M,H02N), C02S(H02O,H02P,H02Q), C02T(H02S,H02T,H02U), C02U(H02V,H02W,H02X),
 C02V(H02Y,H,HA), C02W(H02Z,HB,HC), C02X(H02,HD,HE), C02Z(H1,HF,HG), C031(H03A,
 H03B,H03C), C033(H03D,H03E,H03F), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C12A(H12D,H12E,H12F), C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.42460(7) 0.30191(6) 0.63105(3) 0.0288(2) Uani 1 1 d . U . . .
Al02 Al 0.50388(9) 0.34896(7) 0.70023(3) 0.0397(3) Uani 1 1 d . . . . .
F003 F 0.64559(15) 0.13229(12) 0.44602(7) 0.0420(5) Uani 1 1 d . U . . .
F004 F 0.99242(15) 0.12544(12) 0.49577(7) 0.0417(5) Uani 1 1 d . U . . .
F005 F 0.76948(17) 0.10508(12) 0.37995(7) 0.0442(5) Uani 1 1 d . U . . .
F006 F 0.47766(16) 0.37151(13) 0.54275(7) 0.0424(5) Uani 1 1 d . U . . .
F007 F 0.88398(17) 0.23743(13) 0.53106(7) 0.0460(6) Uani 1 1 d . U . . .
F008 F 0.69234(18) 0.26982(13) 0.47864(7) 0.0447(5) Uani 1 1 d . U . . .
F009 F 0.60652(18) 0.02443(13) 0.49482(8) 0.0483(6) Uani 1 1 d . U . . .
F00A F 1.09067(16) 0.19719(15) 0.42968(7) 0.0495(6) Uani 1 1 d . U . . .
F00B F 0.8218(2) 0.24855(14) 0.35011(7) 0.0510(6) Uani 1 1 d . U . . .
F00C F 0.94969(19) 0.01813(14) 0.54576(8) 0.0528(6) Uani 1 1 d . U . . .
F00D F 0.9717(2) 0.31698(15) 0.40234(8) 0.0588(7) Uani 1 1 d . U . . .
F00E F 0.7554(2) -0.03388(14) 0.54651(8) 0.0556(6) Uani 1 1 d . U . . .
F00F F 0.19120(18) 0.28847(16) 0.59546(9) 0.0585(7) Uani 1 1 d . U . . .
F00G F 0.2684(2) 0.41707(16) 0.64931(8) 0.0611(7) Uani 1 1 d . U . . .
F00H F 0.8609(2) 0.01770(14) 0.33003(8) 0.0579(7) Uani 1 1 d . U . . .
F00I F 0.3921(2) 0.48253(16) 0.50183(8) 0.0595(7) Uani 1 1 d . U . . .
F00J F 1.0675(2) 0.02052(16) 0.32773(8) 0.0629(8) Uani 1 1 d . U . . .
F00K F 0.5459(2) 0.35762(15) 0.44727(9) 0.0611(7) Uani 1 1 d . U . . .
F00L F 0.4067(2) 0.19126(15) 0.70162(9) 0.0639(8) Uani 1 1 d . U . . .
F00M F 0.9858(2) 0.34833(16) 0.56437(9) 0.0631(8) Uani 1 1 d . U . . .
F00N F 0.2414(2) 0.56219(14) 0.53292(9) 0.0608(7) Uani 1 1 d . U . . .
F00O F 0.6828(3) 0.34123(16) 0.32065(8) 0.0697(8) Uani 1 1 d . U . . .
F00P F 1.17931(19) 0.11243(18) 0.37807(8) 0.0644(8) Uani 1 1 d . U . . .
N00Q N 0.6204(2) 0.25589(16) 0.59420(8) 0.0287(6) Uani 1 1 d . U . . .
F00R F 0.5398(2) 0.39636(16) 0.36789(10) 0.0714(9) Uani 1 1 d . U . . .
N00S N 0.4899(2) 0.19812(16) 0.56771(9) 0.0299(6) Uani 1 1 d . U . . .
F00T F 0.1826(2) 0.53023(16) 0.60708(11) 0.0736(9) Uani 1 1 d . U . . .
F00U F 1.0810(2) 0.44673(15) 0.51863(12) 0.0805(10) Uani 1 1 d . U . . .
F00V F 1.0717(3) 0.42928(17) 0.43719(12) 0.0857(11) Uani 1 1 d . U . . .
F00W F 0.0586(3) 0.1375(2) 0.69187(14) 0.0945(12) Uani 1 1 d . U . . .
F00X F 0.0334(2) 0.2184(2) 0.62377(13) 0.0910(12) Uani 1 1 d . U . . .
F00Y F 0.2467(3) 0.1246(2) 0.73068(11) 0.0947(12) Uani 1 1 d . U . . .
C00Z C 0.5203(2) 0.24363(18) 0.59867(10) 0.0269(7) Uani 1 1 d . U . . .
C010 C 0.8219(3) 0.13810(19) 0.46909(11) 0.0302(7) Uani 1 1 d . U . . .
C011 C 0.8946(3) 0.1026(2) 0.49484(11) 0.0334(8) Uani 1 1 d . U . . .
C012 C 0.3906(3) 0.16342(19) 0.56227(11) 0.0313(7) Uani 1 1 d . U . . .
C013 C 0.7639(3) 0.25145(19) 0.41618(11) 0.0340(8) Uani 1 1 d . U . . .
C014 C 0.6935(3) 0.2839(2) 0.62575(11) 0.0338(8) Uani 1 1 d . U . . .
C015 C 0.7024(3) 0.0505(2) 0.49534(12) 0.0358(8) Uani 1 1 d . U . . .
C016 C 0.9240(3) 0.2686(2) 0.46454(12) 0.0360(8) Uani 1 1 d . U . . .
C017 C 0.7251(3) 0.10725(19) 0.47029(11) 0.0327(7) Uani 1 1 d . U . . .
C018 C 0.8721(3) 0.1085(2) 0.38070(12) 0.0371(8) Uani 1 1 d . U . . .
C019 C 0.6898(3) 0.2829(2) 0.43878(12) 0.0363(8) Uani 1 1 d . U . . .
C01A C 0.9240(3) 0.1575(2) 0.40725(11) 0.0331(7) Uani 1 1 d . U . . .
C01B C 0.3700(3) 0.1055(2) 0.58813(11) 0.0349(8) Uani 1 1 d . U . . .
C01C C 0.7771(3) 0.0206(2) 0.52143(12) 0.0389(8) Uani 1 1 d . U . . .
C01D C 0.7208(3) 0.3576(2) 0.62650(12) 0.0376(8) Uani 1 1 d . U . . .
C01E C 0.6515(3) 0.2202(2) 0.56062(12) 0.0392(8) Uani 1 1 d . U . . .
H01E H 0.717724 0.220700 0.551133 0.047 Uiso 1 1 calc R U . . .
C01F C 0.8750(3) 0.0470(2) 0.52081(12) 0.0389(8) Uani 1 1 d . U . . .
C01G C 0.2257(3) 0.1546(2) 0.52799(12) 0.0410(9) Uani 1 1 d . U . . .
H01G H 0.176686 0.169881 0.507281 0.049 Uiso 1 1 calc R U . . .
C01H C 0.9307(3) 0.2820(2) 0.50540(13) 0.0390(8) Uani 1 1 d . U . . .
C01I C 0.4052(3) 0.4095(2) 0.56080(12) 0.0357(8) Uani 1 1 d . U . . .
C01J C 0.3774(3) 0.3893(2) 0.59814(12) 0.0362(8) Uani 1 1 d . U . . .
C01K C 0.3217(3) 0.1872(2) 0.53117(11) 0.0355(8) Uani 1 1 d . U . . .
C01L C 0.5692(3) 0.1844(2) 0.54394(12) 0.0384(8) Uani 1 1 d . U . . .
H01L H 0.566403 0.155242 0.520231 0.046 Uiso 1 1 calc R U . . .
C01M C 0.2721(3) 0.0750(2) 0.58376(13) 0.0409(9) Uani 1 1 d . U . . .
H01M H 0.254415 0.036493 0.601074 0.049 Uiso 1 1 calc R U . . .
C01N C 0.9733(3) 0.3219(2) 0.44272(14) 0.0450(9) Uani 1 1 d . U . . .
C01O C 0.2864(3) 0.5074(2) 0.55409(14) 0.0460(10) Uani 1 1 d . U . . .
C01P C 0.2085(3) 0.2482(2) 0.62926(14) 0.0442(9) Uani 1 1 d . U . . .
C01Q C 0.6142(3) 0.3295(2) 0.42317(14) 0.0444(9) Uani 1 1 d . U . . .
C01R C 0.9179(3) 0.0631(2) 0.35456(12) 0.0421(9) Uani 1 1 d . U . . .
C01S C 0.3021(3) 0.4329(2) 0.61249(13) 0.0438(9) Uani 1 1 d . U . . .
C01T C 0.7556(3) 0.2724(2) 0.37623(12) 0.0405(9) Uani 1 1 d . U . . .
C01U C 0.4507(3) 0.0730(2) 0.61823(13) 0.0419(9) Uani 1 1 d . U . . .
H01U H 0.490969 0.114338 0.630917 0.050 Uiso 1 1 calc R U . . .
C01V C 1.0281(3) 0.1551(2) 0.40519(11) 0.0385(8) Uani 1 1 d . U . . .
C01W C 0.3063(3) 0.2445(2) 0.64760(12) 0.0376(8) Uani 1 1 d . U . . .
C01X C 0.9815(3) 0.3404(2) 0.52458(14) 0.0478(10) Uani 1 1 d . U . . .
C01Y C 0.6827(4) 0.3211(2) 0.35980(13) 0.0490(10) Uani 1 1 d . U . . .
C01Z C 1.0774(3) 0.1105(2) 0.37871(12) 0.0440(9) Uani 1 1 d . U . . .
C020 C 0.6112(3) 0.3490(2) 0.38344(14) 0.0488(10) Uani 1 1 d . U . . .
C021 C 0.6817(3) 0.4124(2) 0.59505(14) 0.0444(9) Uani 1 1 d . U . . .
H021 H 0.625093 0.388586 0.578100 0.053 Uiso 1 1 calc R U . . .
C022 C 0.2010(3) 0.1009(2) 0.55433(13) 0.0434(9) Uani 1 1 d . U . . .
H022 H 0.134217 0.081063 0.552361 0.052 Uiso 1 1 calc R U . . .
C023 C 0.3631(3) 0.4672(2) 0.53829(13) 0.0430(9) Uani 1 1 d . U . . .
C024 C 1.0212(4) 0.0646(2) 0.35347(12) 0.0465(10) Uani 1 1 d . U . . .
C025 C 0.3136(3) 0.2008(2) 0.68168(13) 0.0477(10) Uani 1 1 d . U . . .
C026 C 0.4168(4) 0.3700(3) 0.75280(12) 0.0496(9) Uani 1 1 d . U . . .
C027 C 0.3498(3) 0.2426(2) 0.49983(13) 0.0450(9) Uani 1 1 d . U . . .
H027 H 0.414159 0.267309 0.510270 0.054 Uiso 1 1 calc R U . . .
C028 C 0.7386(3) 0.2318(2) 0.65219(13) 0.0458(10) Uani 1 1 d . U . . .
C029 C 0.7934(3) 0.3793(3) 0.65710(14) 0.0525(11) Uani 1 1 d . U . . .
H029 H 0.812009 0.429381 0.659365 0.063 Uiso 1 1 calc R U . . .
C02A C 0.2570(3) 0.4907(2) 0.59162(15) 0.0491(10) Uani 1 1 d . U . . .
C02B C 1.0246(4) 0.3810(2) 0.46043(17) 0.0569(12) Uani 1 1 d . U . . .
C02C C 1.0294(3) 0.3904(2) 0.50120(17) 0.0550(12) Uani 1 1 d . U . . .
C02D C 0.5243(4) 0.0243(3) 0.59657(16) 0.0568(12) Uani 1 1 d . U . . .
H02A H 0.576060 0.004446 0.616328 0.085 Uiso 1 1 calc R U . . .
H02B H 0.557518 0.053325 0.576524 0.085 Uiso 1 1 calc R U . . .
H02C H 0.486487 -0.015951 0.583035 0.085 Uiso 1 1 calc R U . . .
C02E C 0.8384(4) 0.3297(3) 0.68394(15) 0.0608(13) Uani 1 1 d . U . . .
H02E H 0.888197 0.345601 0.704185 0.073 Uiso 1 1 calc R U . . .
C02F C 0.5032(4) 0.3271(3) 0.76489(12) 0.0529(10) Uani 1 1 d . U . . .
C02G C 0.4065(4) 0.0293(3) 0.65226(15) 0.0588(13) Uani 1 1 d . U . . .
H02D H 0.372383 -0.014524 0.640989 0.088 Uiso 1 1 calc R U . . .
H02F H 0.357316 0.059565 0.665405 0.088 Uiso 1 1 calc R U . . .
H02G H 0.461628 0.014907 0.672117 0.088 Uiso 1 1 calc R U . . .
C02H C 0.1260(3) 0.2129(3) 0.64343(17) 0.0571(11) Uani 1 1 d . U . . .
C02I C 0.8114(4) 0.2566(3) 0.68160(15) 0.0595(12) Uani 1 1 d . U . . .
H02I H 0.842923 0.222946 0.700332 0.071 Uiso 1 1 calc R U . . .
B02J B 0.8581(3) 0.2039(2) 0.43935(12) 0.0314(8) Uani 1 1 d . U . . .
C02K C 0.2327(4) 0.1653(3) 0.69727(15) 0.0588(12) Uani 1 1 d . U . . .
C02L C 0.4512(4) 0.4372(3) 0.73754(13) 0.0570(10) Uani 1 1 d . U . . .
C02M C 0.2675(4) 0.3019(3) 0.49216(16) 0.0603(13) Uani 1 1 d . U . . .
H02H H 0.292916 0.340216 0.474971 0.090 Uiso 1 1 calc R U . . .
H02J H 0.250957 0.323069 0.517955 0.090 Uiso 1 1 calc R U . . .
H02K H 0.206150 0.279923 0.478670 0.090 Uiso 1 1 calc R U . . .
C02N C 0.5908(4) 0.3687(3) 0.75644(14) 0.0621(11) Uani 1 1 d . U . . .
C02O C 0.3706(4) 0.2030(3) 0.46057(14) 0.0633(13) Uani 1 1 d . U . . .
H02L H 0.307480 0.180660 0.448919 0.095 Uiso 1 1 calc R U . . .
H02M H 0.421933 0.165000 0.466347 0.095 Uiso 1 1 calc R U . . .
H02N H 0.395549 0.238170 0.441363 0.095 Uiso 1 1 calc R U . . .
C02P C 0.1379(4) 0.1726(3) 0.67735(18) 0.0620(12) Uani 1 1 d . U . . .
C02Q C 0.5583(5) 0.4362(3) 0.73937(14) 0.0647(11) Uani 1 1 d . U . . .
C02R C 0.7157(4) 0.1512(3) 0.6489(2) 0.0770(14) Uani 1 1 d . U . . .
H02R H 0.655462 0.145602 0.628996 0.092 Uiso 1 1 calc R U . . .
C02S C 0.6394(4) 0.4810(3) 0.61287(19) 0.0699(15) Uani 1 1 d . U . . .
H02O H 0.694267 0.507273 0.628289 0.105 Uiso 1 1 calc R U . . .
H02P H 0.586460 0.467904 0.630777 0.105 Uiso 1 1 calc R U . . .
H02Q H 0.610152 0.512371 0.591078 0.105 Uiso 1 1 calc R U . . .
C02T C 0.7655(5) 0.4305(4) 0.56762(19) 0.0794(17) Uani 1 1 d . U . . .
H02S H 0.737903 0.461565 0.545408 0.119 Uiso 1 1 calc R U . . .
H02T H 0.791926 0.385194 0.556644 0.119 Uiso 1 1 calc R U . . .
H02U H 0.820582 0.456314 0.583105 0.119 Uiso 1 1 calc R U . . .
C02U C 0.3085(4) 0.3491(4) 0.75746(18) 0.0800(17) Uani 1 1 d . U . . .
H02V H 0.265001 0.369077 0.734905 0.120 Uiso 1 1 calc R U . . .
H02W H 0.287108 0.368702 0.782926 0.120 Uiso 1 1 calc R U . . .
H02X H 0.302529 0.295707 0.757589 0.120 Uiso 1 1 calc R U . . .
C02V C 0.5039(6) 0.2546(3) 0.78571(17) 0.0890(19) Uani 1 1 d . U . . .
H02Y H 0.560367 0.224993 0.777064 0.133 Uiso 1 1 calc R U . . .
H H 0.439427 0.229289 0.778723 0.133 Uiso 1 1 calc R U . . .
HA H 0.512453 0.261910 0.814987 0.133 Uiso 1 1 calc R U . . .
C02W C 0.3855(7) 0.5019(3) 0.7235(2) 0.096(2) Uani 1 1 d . U . . .
H02Z H 0.387540 0.507728 0.694206 0.144 Uiso 1 1 calc R U . . .
HB H 0.411372 0.546303 0.737096 0.144 Uiso 1 1 calc R U . . .
HC H 0.315141 0.493273 0.729977 0.144 Uiso 1 1 calc R U . . .
C02X C 0.8062(5) 0.1114(3) 0.6310(2) 0.0902(17) Uani 1 1 d . U . . .
H02 H 0.865785 0.112935 0.650523 0.135 Uiso 1 1 calc R U . . .
HD H 0.822419 0.135613 0.605999 0.135 Uiso 1 1 calc R U . . .
HE H 0.787570 0.060401 0.625286 0.135 Uiso 1 1 calc R U . . .
C02Z C 0.6877(5) 0.1180(4) 0.6877(2) 0.0961(18) Uani 1 1 d . U . . .
H1 H 0.665929 0.067312 0.682965 0.144 Uiso 1 1 calc R U . . .
HF H 0.632043 0.145908 0.698245 0.144 Uiso 1 1 calc R U . . .
HG H 0.746946 0.118860 0.707427 0.144 Uiso 1 1 calc R U . . .
C031 C 0.6260(7) 0.4989(4) 0.7297(2) 0.112(3) Uani 1 1 d . U . . .
H03A H 0.688677 0.479967 0.719402 0.168 Uiso 1 1 calc R U . . .
H03B H 0.642952 0.527542 0.754190 0.168 Uiso 1 1 calc R U . . .
H03C H 0.590557 0.530032 0.709179 0.168 Uiso 1 1 calc R U . . .
C033 C 0.6976(5) 0.3457(5) 0.7697(2) 0.112(2) Uani 1 1 d . U . . .
H03D H 0.713927 0.360853 0.797732 0.168 Uiso 1 1 calc R U . . .
H03E H 0.745266 0.368711 0.752312 0.168 Uiso 1 1 calc R U . . .
H03F H 0.703270 0.292429 0.767735 0.168 Uiso 1 1 calc R U . . .
C2 C 0.8814(9) 0.2115(5) 0.8128(4) 0.116(3) Uani 0.664(12) 1 d DG U P A 1
C3 C 0.8719(9) 0.2582(6) 0.8453(3) 0.115(3) Uani 0.664(12) 1 d DG U P A 1
H3 H 0.820274 0.249932 0.863279 0.138 Uiso 0.664(12) 1 calc R U P A 1
C9 C 0.9379(12) 0.3171(5) 0.8515(3) 0.124(3) Uani 0.664(12) 1 d DG U P A 1
H9 H 0.931337 0.349022 0.873665 0.149 Uiso 0.664(12) 1 calc R U P A 1
C10 C 1.0134(10) 0.3292(5) 0.8252(4) 0.127(3) Uani 0.664(12) 1 d DG U P A 1
H10 H 1.058463 0.369421 0.829389 0.152 Uiso 0.664(12) 1 calc R U P A 1
C8 C 1.0229(8) 0.2824(6) 0.7927(4) 0.122(3) Uani 0.664(12) 1 d DG U P A 1
H8 H 1.074527 0.290730 0.774725 0.146 Uiso 0.664(12) 1 calc R U P A 1
C1 C 0.9569(10) 0.2236(6) 0.7865(3) 0.114(3) Uani 0.664(12) 1 d DG U P A 1
H1A H 0.963464 0.191639 0.764339 0.137 Uiso 0.664(12) 1 calc R U P A 1
C4 C 1.0227(6) 0.4809(5) 0.7246(2) 0.112(2) Uani 0.690(6) 1 d DG U P B 1
C13 C 1.0567(5) 0.4988(5) 0.6872(2) 0.116(2) Uani 0.690(6) 1 d DG U P B 1
H13 H 1.116934 0.477118 0.678661 0.139 Uiso 0.690(6) 1 calc R U P B 1
C11 C 1.0025(6) 0.5485(5) 0.66233(19) 0.116(3) Uani 0.690(6) 1 d DG U P B 1
H11 H 1.025685 0.560752 0.636788 0.139 Uiso 0.690(6) 1 calc R U P B 1
C7 C 0.9143(6) 0.5803(4) 0.6748(2) 0.106(3) Uani 0.690(6) 1 d DG U P B 1
H7 H 0.877266 0.614260 0.657832 0.127 Uiso 0.690(6) 1 calc R U P B 1
C6 C 0.8803(5) 0.5624(4) 0.7122(2) 0.096(2) Uani 0.690(6) 1 d DG U P B 1
H6 H 0.820094 0.584135 0.720749 0.115 Uiso 0.690(6) 1 calc R U P B 1
C5 C 0.9346(6) 0.5127(4) 0.73708(18) 0.099(2) Uani 0.690(6) 1 d DG U P B 1
H5 H 0.911341 0.500502 0.762623 0.119 Uiso 0.690(6) 1 calc R U P B 1
C12 C 0.8211(10) 0.1687(6) 0.8047(4) 0.120(4) Uani 0.664(12) 1 d D U P A 1
H12A H 0.845971 0.120670 0.813928 0.181 Uiso 0.664(12) 1 calc R U P A 1
H12B H 0.806185 0.167847 0.775377 0.181 Uiso 0.664(12) 1 calc R U P A 1
H12C H 0.759002 0.180743 0.817820 0.181 Uiso 0.664(12) 1 calc R U P A 1
C14 C 1.0739(12) 0.4377(9) 0.7473(5) 0.144(4) Uani 0.690(6) 1 d D U P B 1
H14A H 1.088179 0.393164 0.732325 0.216 Uiso 0.690(6) 1 calc R U P B 1
H14B H 1.035392 0.425072 0.770456 0.216 Uiso 0.690(6) 1 calc R U P B 1
H14C H 1.138232 0.460951 0.756896 0.216 Uiso 0.690(6) 1 calc R U P B 1
C12A C 0.925(2) 0.1738(12) 0.7639(7) 0.126(5) Uani 0.336(12) 1 d D U P A 2
H12D H 0.974705 0.135725 0.771966 0.188 Uiso 0.336(12) 1 calc R U P A 2
H12E H 0.936978 0.191234 0.736762 0.188 Uiso 0.336(12) 1 calc R U P A 2
H12F H 0.856076 0.153727 0.763861 0.188 Uiso 0.336(12) 1 calc R U P A 2
C2A C 0.934(2) 0.2218(12) 0.7864(6) 0.118(3) Uani 0.336(12) 1 d DG U P A 2
C3A C 0.8793(16) 0.2276(13) 0.8205(7) 0.117(3) Uani 0.336(12) 1 d DG U P A 2
H3A H 0.822004 0.197047 0.823440 0.140 Uiso 0.336(12) 1 calc R U P A 2
C9A C 0.9087(19) 0.2781(14) 0.8504(5) 0.120(3) Uani 0.336(12) 1 d DG U P A 2
H9A H 0.871593 0.282042 0.873717 0.144 Uiso 0.336(12) 1 calc R U P A 2
C10A C 0.993(2) 0.3228(11) 0.8461(6) 0.120(3) Uani 0.336(12) 1 d DG U P A 2
H10A H 1.012696 0.357261 0.866515 0.144 Uiso 0.336(12) 1 calc R U P A 2
C8A C 1.0469(17) 0.3169(11) 0.8120(7) 0.118(4) Uani 0.336(12) 1 d DG U P A 2
H8A H 1.104210 0.347486 0.809035 0.141 Uiso 0.336(12) 1 calc R U P A 2
C1A C 1.0175(18) 0.2665(13) 0.7821(6) 0.119(3) Uani 0.336(12) 1 d DG U P A 2
H1AA H 1.054623 0.262491 0.758757 0.142 Uiso 0.336(12) 1 calc R U P A 2
C14A C 1.0898(15) 0.3545(10) 0.7055(6) 0.082(5) Uani 0.310(6) 1 d D U P B 2
H14D H 1.052481 0.322213 0.686058 0.122 Uiso 0.310(6) 1 calc R U P B 2
H14E H 1.075459 0.340464 0.732959 0.122 Uiso 0.310(6) 1 calc R U P B 2
H14F H 1.162969 0.350228 0.702472 0.122 Uiso 0.310(6) 1 calc R U P B 2
C4A C 1.0612(15) 0.4214(9) 0.6988(5) 0.108(3) Uani 0.310(6) 1 d DG U P B 2
C13A C 1.0313(14) 0.4453(10) 0.6600(4) 0.110(3) Uani 0.310(6) 1 d DG U P B 2
H13A H 1.042270 0.415261 0.637478 0.131 Uiso 0.310(6) 1 calc R U P B 2
C11A C 0.9853(14) 0.5133(10) 0.6543(4) 0.111(3) Uani 0.310(6) 1 d DG U P B 2
H11A H 0.964881 0.529593 0.627764 0.134 Uiso 0.310(6) 1 calc R U P B 2
C7A C 0.9693(15) 0.5573(8) 0.6873(6) 0.112(3) Uani 0.310(6) 1 d DG U P B 2
H7A H 0.937883 0.603697 0.683352 0.135 Uiso 0.310(6) 1 calc R U P B 2
C6A C 0.9992(16) 0.5334(10) 0.7261(5) 0.112(3) Uani 0.310(6) 1 d DG U P B 2
H6A H 0.988272 0.563470 0.748655 0.134 Uiso 0.310(6) 1 calc R U P B 2
C5A C 1.0452(16) 0.4655(11) 0.7319(4) 0.114(3) Uani 0.310(6) 1 d DG U P B 2
H5A H 1.065661 0.449137 0.758370 0.137 Uiso 0.310(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 Al02 2.5997(14) . ?
Al01 C00Z 2.022(4) . ?
Al01 C01J 2.009(4) . ?
Al01 C01W 1.992(4) . ?
Al02 C026 2.194(5) . ?
Al02 C02F 2.186(4) . ?
Al02 C02L 2.181(5) . ?
Al02 C02N 2.147(4) . ?
Al02 C02Q 2.148(5) . ?
F003 C017 1.353(4) . ?
F004 C011 1.352(4) . ?
F005 C018 1.352(5) . ?
F006 C01I 1.357(5) . ?
F007 C01H 1.360(5) . ?
F008 C019 1.344(5) . ?
F009 C015 1.349(4) . ?
F00A C01V 1.355(4) . ?
F00B C01T 1.348(5) . ?
F00C C01F 1.347(4) . ?
F00D C01N 1.343(5) . ?
F00E C01C 1.344(4) . ?
F00F C01P 1.348(5) . ?
F00G C01S 1.363(5) . ?
F00H C01R 1.351(5) . ?
F00I C023 1.327(5) . ?
F00J C024 1.354(5) . ?
F00K C01Q 1.350(5) . ?
F00L C025 1.362(5) . ?
F00M C01X 1.327(6) . ?
F00N C01O 1.338(4) . ?
F00O C01Y 1.352(5) . ?
F00P C01Z 1.345(5) . ?
N00Q C00Z 1.357(4) . ?
N00Q C014 1.463(4) . ?
N00Q C01E 1.381(5) . ?
F00R C020 1.352(5) . ?
N00S C00Z 1.360(4) . ?
N00S C012 1.454(4) . ?
N00S C01L 1.378(5) . ?
F00T C02A 1.350(5) . ?
F00U C02C 1.343(5) . ?
F00V C02B 1.355(6) . ?
F00W C02P 1.346(5) . ?
F00X C02H 1.344(6) . ?
F00Y C02K 1.338(6) . ?
C010 C011 1.396(5) . ?
C010 C017 1.399(5) . ?
C010 B02J 1.650(5) . ?
C011 C01F 1.372(5) . ?
C012 C01B 1.404(5) . ?
C012 C01K 1.393(5) . ?
C013 C019 1.400(6) . ?
C013 C01T 1.378(6) . ?
C013 B02J 1.658(5) . ?
C014 C01D 1.394(5) . ?
C014 C028 1.399(5) . ?
C015 C017 1.377(5) . ?
C015 C01C 1.375(6) . ?
C016 C01H 1.376(6) . ?
C016 C01N 1.403(6) . ?
C016 B02J 1.659(5) . ?
C018 C01A 1.399(5) . ?
C018 C01R 1.375(6) . ?
C019 C01Q 1.382(5) . ?
C01A C01V 1.378(5) . ?
C01A B02J 1.659(6) . ?
C01B C01M 1.403(5) . ?
C01B C01U 1.525(5) . ?
C01C C01F 1.378(6) . ?
C01D C021 1.511(6) . ?
C01D C029 1.401(5) . ?
C01E H01E 0.9500 . ?
C01E C01L 1.350(5) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.395(5) . ?
C01G C022 1.372(6) . ?
C01H C01X 1.390(5) . ?
C01I C01J 1.370(6) . ?
C01I C023 1.387(5) . ?
C01J C01S 1.385(6) . ?
C01K C027 1.519(6) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C022 1.386(6) . ?
C01N C02B 1.383(6) . ?
C01O C023 1.384(6) . ?
C01O C02A 1.368(7) . ?
C01P C01W 1.385(5) . ?
C01P C02H 1.377(6) . ?
C01Q C020 1.365(7) . ?
C01R C024 1.364(6) . ?
C01S C02A 1.376(6) . ?
C01T C01Y 1.392(6) . ?
C01U H01U 1.0000 . ?
C01U C02D 1.535(7) . ?
C01U C02G 1.534(6) . ?
C01V C01Z 1.396(6) . ?
C01W C025 1.383(6) . ?
C01X C02C 1.383(7) . ?
C01Y C020 1.370(7) . ?
C01Z C024 1.365(6) . ?
C021 H021 1.0000 . ?
C021 C02S 1.513(7) . ?
C021 C02T 1.519(7) . ?
C022 H022 0.9500 . ?
C025 C02K 1.382(7) . ?
C026 C02F 1.416(6) . ?
C026 C02L 1.418(7) . ?
C026 C02U 1.497(7) . ?
C027 H027 1.0000 . ?
C027 C02M 1.541(6) . ?
C027 C02O 1.535(7) . ?
C028 C02I 1.393(6) . ?
C028 C02R 1.508(7) . ?
C029 H029 0.9500 . ?
C029 C02E 1.376(7) . ?
C02B C02C 1.362(8) . ?
C02D H02A 0.9800 . ?
C02D H02B 0.9800 . ?
C02D H02C 0.9800 . ?
C02E H02E 0.9500 . ?
C02E C02I 1.384(7) . ?
C02F C02N 1.428(8) . ?
C02F C02V 1.496(8) . ?
C02G H02D 0.9800 . ?
C02G H02F 0.9800 . ?
C02G H02G 0.9800 . ?
C02H C02P 1.346(8) . ?
C02I H02I 0.9500 . ?
C02K C02P 1.376(8) . ?
C02L C02Q 1.408(8) . ?
C02L C02W 1.520(7) . ?
C02M H02H 0.9800 . ?
C02M H02J 0.9800 . ?
C02M H02K 0.9800 . ?
C02N C02Q 1.412(8) . ?
C02N C033 1.504(8) . ?
C02O H02L 0.9800 . ?
C02O H02M 0.9800 . ?
C02O H02N 0.9800 . ?
C02Q C031 1.503(8) . ?
C02R H02R 1.0000 . ?
C02R C02X 1.553(10) . ?
C02R C02Z 1.498(9) . ?
C02S H02O 0.9800 . ?
C02S H02P 0.9800 . ?
C02S H02Q 0.9800 . ?
C02T H02S 0.9800 . ?
C02T H02T 0.9800 . ?
C02T H02U 0.9800 . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02U H02X 0.9800 . ?
C02V H02Y 0.9800 . ?
C02V H 0.9800 . ?
C02V HA 0.9800 . ?
C02W H02Z 0.9800 . ?
C02W HB 0.9800 . ?
C02W HC 0.9800 . ?
C02X H02 0.9800 . ?
C02X HD 0.9800 . ?
C02X HE 0.9800 . ?
C02Z H1 0.9800 . ?
C02Z HF 0.9800 . ?
C02Z HG 0.9800 . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?
C2 C12 1.133(12) . ?
C3 H3 0.9500 . ?
C3 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C1 1.3900 . ?
C1 H1A 0.9500 . ?
C4 C13 1.3900 . ?
C4 C5 1.3900 . ?
C4 C14 1.256(13) . ?
C13 H13 0.9500 . ?
C13 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A C2A 1.153(16) . ?
C2A C3A 1.3900 . ?
C2A C1A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C1A 1.3900 . ?
C1A H1AA 0.9500 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14A C4A 1.296(17) . ?
C4A C13A 1.3900 . ?
C4A C5A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Z Al01 Al02 114.83(10) . . ?
C01J Al01 Al02 107.77(11) . . ?
C01J Al01 C00Z 108.09(15) . . ?
C01W Al01 Al02 101.66(12) . . ?
C01W Al01 C00Z 113.61(15) . . ?
C01W Al01 C01J 110.69(16) . . ?
C026 Al02 Al01 124.24(13) . . ?
C02F Al02 Al01 141.00(15) . . ?
C02F Al02 C026 37.72(17) . . ?
C02L Al02 Al01 128.63(14) . . ?
C02L Al02 C026 37.82(19) . . ?
C02L Al02 C02F 63.41(18) . . ?
C02N Al02 Al01 167.91(16) . . ?
C02N Al02 C026 63.54(19) . . ?
C02N Al02 C02F 38.5(2) . . ?
C02N Al02 C02L 63.42(19) . . ?
C02N Al02 C02Q 38.4(2) . . ?
C02Q Al02 Al01 151.10(17) . . ?
C02Q Al02 C026 63.8(2) . . ?
C02Q Al02 C02F 64.4(2) . . ?
C02Q Al02 C02L 37.9(2) . . ?
C00Z N00Q C014 125.0(3) . . ?
C00Z N00Q C01E 111.0(3) . . ?
C01E N00Q C014 121.7(3) . . ?
C00Z N00S C012 124.9(3) . . ?
C00Z N00S C01L 110.6(3) . . ?
C01L N00S C012 124.2(3) . . ?
N00Q C00Z Al01 128.4(2) . . ?
N00Q C00Z N00S 104.6(3) . . ?
N00S C00Z Al01 124.4(2) . . ?
C011 C010 C017 112.4(3) . . ?
C011 C010 B02J 119.4(3) . . ?
C017 C010 B02J 128.1(3) . . ?
F004 C011 C010 118.7(3) . . ?
F004 C011 C01F 116.0(3) . . ?
C01F C011 C010 125.3(3) . . ?
C01B C012 N00S 117.8(3) . . ?
C01K C012 N00S 119.1(3) . . ?
C01K C012 C01B 123.0(3) . . ?
C019 C013 B02J 119.7(3) . . ?
C01T C013 C019 113.2(3) . . ?
C01T C013 B02J 126.6(4) . . ?
C01D C014 N00Q 120.5(3) . . ?
C01D C014 C028 123.5(3) . . ?
C028 C014 N00Q 115.9(3) . . ?
F009 C015 C017 120.3(3) . . ?
F009 C015 C01C 119.5(3) . . ?
C01C C015 C017 120.2(3) . . ?
C01H C016 C01N 112.8(3) . . ?
C01H C016 B02J 128.1(3) . . ?
C01N C016 B02J 118.8(3) . . ?
F003 C017 C010 120.9(3) . . ?
F003 C017 C015 115.0(3) . . ?
C015 C017 C010 124.1(3) . . ?
F005 C018 C01A 118.9(3) . . ?
F005 C018 C01R 116.5(3) . . ?
C01R C018 C01A 124.7(4) . . ?
F008 C019 C013 119.2(3) . . ?
F008 C019 C01Q 116.4(4) . . ?
C01Q C019 C013 124.4(4) . . ?
C018 C01A B02J 118.6(3) . . ?
C01V C01A C018 113.0(4) . . ?
C01V C01A B02J 128.2(3) . . ?
C012 C01B C01U 122.6(3) . . ?
C01M C01B C012 117.1(3) . . ?
C01M C01B C01U 120.2(4) . . ?
F00E C01C C015 120.7(4) . . ?
F00E C01C C01F 120.7(4) . . ?
C015 C01C C01F 118.5(3) . . ?
C014 C01D C021 123.7(3) . . ?
C014 C01D C029 116.7(4) . . ?
C029 C01D C021 119.5(4) . . ?
N00Q C01E H01E 126.7 . . ?
C01L C01E N00Q 106.5(3) . . ?
C01L C01E H01E 126.7 . . ?
F00C C01F C011 121.0(4) . . ?
F00C C01F C01C 119.7(3) . . ?
C011 C01F C01C 119.3(3) . . ?
C01K C01G H01G 119.5 . . ?
C022 C01G H01G 119.5 . . ?
C022 C01G C01K 121.0(3) . . ?
F007 C01H C016 120.9(3) . . ?
F007 C01H C01X 113.5(4) . . ?
C016 C01H C01X 125.6(4) . . ?
F006 C01I C01J 120.4(3) . . ?
F006 C01I C023 114.8(4) . . ?
C01J C01I C023 124.8(4) . . ?
C01I C01J Al01 127.9(3) . . ?
C01I C01J C01S 113.7(4) . . ?
C01S C01J Al01 118.2(3) . . ?
C012 C01K C01G 117.3(4) . . ?
C012 C01K C027 122.6(3) . . ?
C01G C01K C027 120.0(3) . . ?
N00S C01L H01L 126.4 . . ?
C01E C01L N00S 107.2(3) . . ?
C01E C01L H01L 126.4 . . ?
C01B C01M H01M 119.8 . . ?
C022 C01M C01B 120.3(4) . . ?
C022 C01M H01M 119.8 . . ?
F00D C01N C016 119.7(3) . . ?
F00D C01N C02B 116.6(4) . . ?
C02B C01N C016 123.6(4) . . ?
F00N C01O C023 120.4(4) . . ?
F00N C01O C02A 120.2(4) . . ?
C02A C01O C023 119.4(4) . . ?
F00F C01P C01W 119.2(4) . . ?
F00F C01P C02H 116.9(4) . . ?
C02H C01P C01W 123.9(4) . . ?
F00K C01Q C019 120.4(4) . . ?
F00K C01Q C020 120.0(4) . . ?
C020 C01Q C019 119.5(4) . . ?
F00H C01R C018 120.2(4) . . ?
F00H C01R C024 120.5(4) . . ?
C024 C01R C018 119.3(4) . . ?
F00G C01S C01J 118.4(4) . . ?
F00G C01S C02A 117.3(4) . . ?
C02A C01S C01J 124.3(4) . . ?
F00B C01T C013 121.4(3) . . ?
F00B C01T C01Y 114.6(4) . . ?
C013 C01T C01Y 124.0(4) . . ?
C01B C01U H01U 107.6 . . ?
C01B C01U C02D 110.7(3) . . ?
C01B C01U C02G 113.7(4) . . ?
C02D C01U H01U 107.6 . . ?
C02G C01U H01U 107.6 . . ?
C02G C01U C02D 109.3(4) . . ?
F00A C01V C01A 121.1(4) . . ?
F00A C01V C01Z 114.9(3) . . ?
C01A C01V C01Z 124.1(4) . . ?
C01P C01W Al01 125.0(3) . . ?
C025 C01W Al01 121.5(3) . . ?
C025 C01W C01P 113.2(4) . . ?
F00M C01X C01H 121.6(4) . . ?
F00M C01X C02C 120.0(4) . . ?
C02C C01X C01H 118.4(4) . . ?
F00O C01Y C01T 120.1(4) . . ?
F00O C01Y C020 120.0(4) . . ?
C020 C01Y C01T 119.9(4) . . ?
F00P C01Z C01V 120.4(4) . . ?
F00P C01Z C024 120.2(4) . . ?
C024 C01Z C01V 119.4(4) . . ?
F00R C020 C01Q 120.4(4) . . ?
F00R C020 C01Y 120.6(4) . . ?
C01Q C020 C01Y 119.0(4) . . ?
C01D C021 H021 107.6 . . ?
C01D C021 C02S 113.4(4) . . ?
C01D C021 C02T 109.5(4) . . ?
C02S C021 H021 107.6 . . ?
C02S C021 C02T 111.0(5) . . ?
C02T C021 H021 107.6 . . ?
C01G C022 C01M 121.0(4) . . ?
C01G C022 H022 119.5 . . ?
C01M C022 H022 119.5 . . ?
F00I C023 C01I 121.5(4) . . ?
F00I C023 C01O 120.2(4) . . ?
C01O C023 C01I 118.3(4) . . ?
F00J C024 C01R 120.1(4) . . ?
F00J C024 C01Z 120.4(4) . . ?
C01Z C024 C01R 119.5(4) . . ?
F00L C025 C01W 118.5(4) . . ?
F00L C025 C02K 116.7(4) . . ?
C02K C025 C01W 124.8(4) . . ?
C02F C026 Al02 70.8(3) . . ?
C02F C026 C02L 108.2(5) . . ?
C02F C026 C02U 125.5(5) . . ?
C02L C026 Al02 70.6(3) . . ?
C02L C026 C02U 126.3(5) . . ?
C02U C026 Al02 126.6(3) . . ?
C01K C027 H027 107.9 . . ?
C01K C027 C02M 112.3(4) . . ?
C01K C027 C02O 109.6(4) . . ?
C02M C027 H027 107.9 . . ?
C02O C027 H027 107.9 . . ?
C02O C027 C02M 111.1(4) . . ?
C014 C028 C02R 123.3(4) . . ?
C02I C028 C014 117.1(4) . . ?
C02I C028 C02R 119.6(4) . . ?
C01D C029 H029 119.3 . . ?
C02E C029 C01D 121.3(4) . . ?
C02E C029 H029 119.3 . . ?
F00T C02A C01O 119.3(4) . . ?
F00T C02A C01S 121.3(5) . . ?
C01O C02A C01S 119.4(4) . . ?
F00V C02B C01N 119.9(5) . . ?
F00V C02B C02C 119.6(4) . . ?
C02C C02B C01N 120.5(4) . . ?
F00U C02C C01X 120.2(5) . . ?
F00U C02C C02B 120.7(5) . . ?
C02B C02C C01X 119.1(4) . . ?
C01U C02D H02A 109.5 . . ?
C01U C02D H02B 109.5 . . ?
C01U C02D H02C 109.5 . . ?
H02A C02D H02B 109.5 . . ?
H02A C02D H02C 109.5 . . ?
H02B C02D H02C 109.5 . . ?
C029 C02E H02E 119.8 . . ?
C029 C02E C02I 120.3(4) . . ?
C02I C02E H02E 119.8 . . ?
C026 C02F Al02 71.4(2) . . ?
C026 C02F C02N 107.0(4) . . ?
C026 C02F C02V 126.9(6) . . ?
C02N C02F Al02 69.3(3) . . ?
C02N C02F C02V 125.9(5) . . ?
C02V C02F Al02 128.1(4) . . ?
C01U C02G H02D 109.5 . . ?
C01U C02G H02F 109.5 . . ?
C01U C02G H02G 109.5 . . ?
H02D C02G H02F 109.5 . . ?
H02D C02G H02G 109.5 . . ?
H02F C02G H02G 109.5 . . ?
F00X C02H C01P 120.6(5) . . ?
F00X C02H C02P 119.5(4) . . ?
C02P C02H C01P 119.9(4) . . ?
C028 C02I H02I 119.5 . . ?
C02E C02I C028 121.0(4) . . ?
C02E C02I H02I 119.5 . . ?
C010 B02J C013 115.0(3) . . ?
C010 B02J C016 112.5(3) . . ?
C010 B02J C01A 101.5(3) . . ?
C013 B02J C016 101.8(3) . . ?
C013 B02J C01A 112.3(3) . . ?
C01A B02J C016 114.3(3) . . ?
F00Y C02K C025 120.7(5) . . ?
F00Y C02K C02P 121.1(5) . . ?
C02P C02K C025 118.1(5) . . ?
C026 C02L Al02 71.6(3) . . ?
C026 C02L C02W 126.6(6) . . ?
C02Q C02L Al02 69.8(3) . . ?
C02Q C02L C026 108.6(5) . . ?
C02Q C02L C02W 124.7(6) . . ?
C02W C02L Al02 126.9(3) . . ?
C027 C02M H02H 109.5 . . ?
C027 C02M H02J 109.5 . . ?
C027 C02M H02K 109.5 . . ?
H02H C02M H02J 109.5 . . ?
H02H C02M H02K 109.5 . . ?
H02J C02M H02K 109.5 . . ?
C02F C02N Al02 72.2(2) . . ?
C02F C02N C033 123.1(6) . . ?
C02Q C02N Al02 70.8(3) . . ?
C02Q C02N C02F 108.7(5) . . ?
C02Q C02N C033 127.7(6) . . ?
C033 C02N Al02 129.4(4) . . ?
C027 C02O H02L 109.5 . . ?
C027 C02O H02M 109.5 . . ?
C027 C02O H02N 109.5 . . ?
H02L C02O H02M 109.5 . . ?
H02L C02O H02N 109.5 . . ?
H02M C02O H02N 109.5 . . ?
F00W C02P C02H 121.1(5) . . ?
F00W C02P C02K 118.9(5) . . ?
C02H C02P C02K 120.0(4) . . ?
C02L C02Q Al02 72.3(3) . . ?
C02L C02Q C02N 107.6(5) . . ?
C02L C02Q C031 126.1(6) . . ?
C02N C02Q Al02 70.8(3) . . ?
C02N C02Q C031 126.0(6) . . ?
C031 C02Q Al02 127.9(4) . . ?
C028 C02R H02R 107.1 . . ?
C028 C02R C02X 109.4(5) . . ?
C02X C02R H02R 107.1 . . ?
C02Z C02R C028 113.3(6) . . ?
C02Z C02R H02R 107.1 . . ?
C02Z C02R C02X 112.5(5) . . ?
C021 C02S H02O 109.5 . . ?
C021 C02S H02P 109.5 . . ?
C021 C02S H02Q 109.5 . . ?
H02O C02S H02P 109.5 . . ?
H02O C02S H02Q 109.5 . . ?
H02P C02S H02Q 109.5 . . ?
C021 C02T H02S 109.5 . . ?
C021 C02T H02T 109.5 . . ?
C021 C02T H02U 109.5 . . ?
H02S C02T H02T 109.5 . . ?
H02S C02T H02U 109.5 . . ?
H02T C02T H02U 109.5 . . ?
C026 C02U H02V 109.5 . . ?
C026 C02U H02W 109.5 . . ?
C026 C02U H02X 109.5 . . ?
H02V C02U H02W 109.5 . . ?
H02V C02U H02X 109.5 . . ?
H02W C02U H02X 109.5 . . ?
C02F C02V H02Y 109.5 . . ?
C02F C02V H 109.5 . . ?
C02F C02V HA 109.5 . . ?
H02Y C02V H 109.5 . . ?
H02Y C02V HA 109.5 . . ?
H C02V HA 109.5 . . ?
C02L C02W H02Z 109.5 . . ?
C02L C02W HB 109.5 . . ?
C02L C02W HC 109.5 . . ?
H02Z C02W HB 109.5 . . ?
H02Z C02W HC 109.5 . . ?
HB C02W HC 109.5 . . ?
C02R C02X H02 109.5 . . ?
C02R C02X HD 109.5 . . ?
C02R C02X HE 109.5 . . ?
H02 C02X HD 109.5 . . ?
H02 C02X HE 109.5 . . ?
HD C02X HE 109.5 . . ?
C02R C02Z H1 109.5 . . ?
C02R C02Z HF 109.5 . . ?
C02R C02Z HG 109.5 . . ?
H1 C02Z HF 109.5 . . ?
H1 C02Z HG 109.5 . . ?
HF C02Z HG 109.5 . . ?
C02Q C031 H03A 109.5 . . ?
C02Q C031 H03B 109.5 . . ?
C02Q C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02N C033 H03D 109.5 . . ?
C02N C033 H03E 109.5 . . ?
C02N C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C3 C2 C1 120.0 . . ?
C12 C2 C3 120.5(13) . . ?
C12 C2 C1 118.9(13) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C9 120.0 . . ?
C9 C3 H3 120.0 . . ?
C3 C9 H9 120.0 . . ?
C10 C9 C3 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C8 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C8 H8 120.0 . . ?
C1 C8 C10 120.0 . . ?
C1 C8 H8 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C8 C1 C2 120.0 . . ?
C8 C1 H1A 120.0 . . ?
C13 C4 C5 120.0 . . ?
C14 C4 C13 119.4(9) . . ?
C14 C4 C5 120.5(9) . . ?
C4 C13 H13 120.0 . . ?
C11 C13 C4 120.0 . . ?
C11 C13 H13 120.0 . . ?
C13 C11 H11 120.0 . . ?
C7 C11 C13 120.0 . . ?
C7 C11 H11 120.0 . . ?
C11 C7 H7 120.0 . . ?
C6 C7 C11 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C2A C12A H12D 109.5 . . ?
C2A C12A H12E 109.5 . . ?
C2A C12A H12F 109.5 . . ?
C12A C2A C3A 124(2) . . ?
C12A C2A C1A 115(2) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C9A C3A C2A 120.0 . . ?
C9A C3A H3A 120.0 . . ?
C3A C9A H9A 120.0 . . ?
C3A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C8A C10A C9A 120.0 . . ?
C8A C10A H10A 120.0 . . ?
C10A C8A H8A 120.0 . . ?
C10A C8A C1A 120.0 . . ?
C1A C8A H8A 120.0 . . ?
C2A C1A H1AA 120.0 . . ?
C8A C1A C2A 120.0 . . ?
C8A C1A H1AA 120.0 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C4A C14A H14D 109.5 . . ?
C4A C14A H14E 109.5 . . ?
C4A C14A H14F 109.5 . . ?
C14A C4A C13A 121.0(14) . . ?
C14A C4A C5A 118.2(14) . . ?
C13A C4A C5A 120.0 . . ?
C4A C13A H13A 120.0 . . ?
C4A C13A C11A 120.0 . . ?
C11A C13A H13A 120.0 . . ?
C13A C11A H11A 120.0 . . ?
C13A C11A C7A 120.0 . . ?
C7A C11A H11A 120.0 . . ?
C11A C7A H7A 120.0 . . ?
C11A C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?

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
Al01 C01J C01S F00G 4.0(5) . . . . ?
Al01 C01J C01S C02A -174.5(3) . . . . ?
Al01 C01W C025 F00L -7.1(6) . . . . ?
Al01 C01W C025 C02K 173.2(4) . . . . ?
Al02 C026 C02F C02N 60.5(3) . . . . ?
Al02 C026 C02F C02V -124.2(5) . . . . ?
Al02 C026 C02L C02Q -60.2(3) . . . . ?
Al02 C026 C02L C02W 122.7(5) . . . . ?
Al02 C02F C02N C02Q 61.8(3) . . . . ?
Al02 C02F C02N C033 -125.9(5) . . . . ?
Al02 C02L C02Q C02N -62.4(3) . . . . ?
Al02 C02L C02Q C031 124.5(5) . . . . ?
Al02 C02N C02Q C02L 63.4(3) . . . . ?
Al02 C02N C02Q C031 -123.5(5) . . . . ?
F004 C011 C01F F00C 0.6(6) . . . . ?
F004 C011 C01F C01C -179.7(3) . . . . ?
F005 C018 C01A C01V 179.6(3) . . . . ?
F005 C018 C01A B02J 5.2(5) . . . . ?
F005 C018 C01R F00H -0.4(5) . . . . ?
F005 C018 C01R C024 179.1(3) . . . . ?
F006 C01I C01J Al01 -4.6(5) . . . . ?
F006 C01I C01J C01S -179.6(3) . . . . ?
F006 C01I C023 F00I 0.6(5) . . . . ?
F006 C01I C023 C01O 178.1(3) . . . . ?
F007 C01H C01X F00M 2.6(5) . . . . ?
F007 C01H C01X C02C -178.2(3) . . . . ?
F008 C019 C01Q F00K -2.0(5) . . . . ?
F008 C019 C01Q C020 175.7(4) . . . . ?
F009 C015 C017 F003 -0.7(5) . . . . ?
F009 C015 C017 C010 179.4(3) . . . . ?
F009 C015 C01C F00E -0.4(6) . . . . ?
F009 C015 C01C C01F 178.6(3) . . . . ?
F00A C01V C01Z F00P -1.5(5) . . . . ?
F00A C01V C01Z C024 178.4(3) . . . . ?
F00B C01T C01Y F00O -0.5(6) . . . . ?
F00B C01T C01Y C020 180.0(4) . . . . ?
F00D C01N C02B F00V -1.4(7) . . . . ?
F00D C01N C02B C02C 179.6(4) . . . . ?
F00E C01C C01F F00C -0.4(6) . . . . ?
F00E C01C C01F C011 179.9(4) . . . . ?
F00F C01P C01W Al01 6.1(6) . . . . ?
F00F C01P C01W C025 -179.3(4) . . . . ?
F00F C01P C02H F00X 0.6(7) . . . . ?
F00F C01P C02H C02P -179.1(5) . . . . ?
F00G C01S C02A F00T 0.2(6) . . . . ?
F00G C01S C02A C01O -178.3(4) . . . . ?
F00H C01R C024 F00J -0.1(6) . . . . ?
F00H C01R C024 C01Z -179.5(4) . . . . ?
F00K C01Q C020 F00R -0.2(6) . . . . ?
F00K C01Q C020 C01Y 178.5(4) . . . . ?
F00L C025 C02K F00Y 0.9(7) . . . . ?
F00L C025 C02K C02P -178.7(5) . . . . ?
F00M C01X C02C F00U 0.5(6) . . . . ?
F00M C01X C02C C02B 179.6(4) . . . . ?
F00N C01O C023 F00I -0.4(6) . . . . ?
F00N C01O C023 C01I -177.9(3) . . . . ?
F00N C01O C02A F00T -0.4(6) . . . . ?
F00N C01O C02A C01S 178.2(4) . . . . ?
F00O C01Y C020 F00R 0.5(7) . . . . ?
F00O C01Y C020 C01Q -178.2(4) . . . . ?
F00P C01Z C024 F00J 0.3(6) . . . . ?
F00P C01Z C024 C01R 179.8(4) . . . . ?
N00Q C014 C01D C021 -2.3(6) . . . . ?
N00Q C014 C01D C029 -178.3(4) . . . . ?
N00Q C014 C028 C02I 177.7(4) . . . . ?
N00Q C014 C028 C02R 0.7(7) . . . . ?
N00Q C01E C01L N00S -0.6(4) . . . . ?
N00S C012 C01B C01M 177.0(3) . . . . ?
N00S C012 C01B C01U -6.5(5) . . . . ?
N00S C012 C01K C01G -177.4(3) . . . . ?
N00S C012 C01K C027 6.5(6) . . . . ?
F00V C02B C02C F00U -0.5(7) . . . . ?
F00V C02B C02C C01X -179.6(4) . . . . ?
F00X C02H C02P F00W 0.2(8) . . . . ?
F00X C02H C02P C02K 178.7(5) . . . . ?
F00Y C02K C02P F00W -0.4(8) . . . . ?
F00Y C02K C02P C02H -178.9(5) . . . . ?
C00Z N00Q C014 C01D -99.6(4) . . . . ?
C00Z N00Q C014 C028 85.2(5) . . . . ?
C00Z N00Q C01E C01L -0.5(4) . . . . ?
C00Z N00S C012 C01B -73.4(5) . . . . ?
C00Z N00S C012 C01K 108.7(4) . . . . ?
C00Z N00S C01L C01E 1.6(4) . . . . ?
C010 C011 C01F F00C -177.2(4) . . . . ?
C010 C011 C01F C01C 2.5(6) . . . . ?
C011 C010 C017 F003 -177.1(3) . . . . ?
C011 C010 C017 C015 2.9(5) . . . . ?
C011 C010 B02J C013 -169.8(3) . . . . ?
C011 C010 B02J C016 -53.9(5) . . . . ?
C011 C010 B02J C01A 68.7(4) . . . . ?
C012 N00S C00Z Al01 -23.8(5) . . . . ?
C012 N00S C00Z N00Q 173.2(3) . . . . ?
C012 N00S C01L C01E -173.5(3) . . . . ?
C012 C01B C01M C022 1.5(6) . . . . ?
C012 C01B C01U C02D -75.6(5) . . . . ?
C012 C01B C01U C02G 160.9(4) . . . . ?
C012 C01K C027 C02M -134.8(4) . . . . ?
C012 C01K C027 C02O 101.2(4) . . . . ?
C013 C019 C01Q F00K -179.7(3) . . . . ?
C013 C019 C01Q C020 -2.1(6) . . . . ?
C013 C01T C01Y F00O 177.0(4) . . . . ?
C013 C01T C01Y C020 -2.5(7) . . . . ?
C014 N00Q C00Z Al01 36.1(5) . . . . ?
C014 N00Q C00Z N00S -161.8(3) . . . . ?
C014 N00Q C01E C01L 163.3(3) . . . . ?
C014 C01D C021 C02S 129.7(5) . . . . ?
C014 C01D C021 C02T -105.7(5) . . . . ?
C014 C01D C029 C02E 2.6(7) . . . . ?
C014 C028 C02I C02E -0.9(8) . . . . ?
C014 C028 C02R C02X 104.7(5) . . . . ?
C014 C028 C02R C02Z -128.8(5) . . . . ?
C015 C01C C01F F00C -179.3(4) . . . . ?
C015 C01C C01F C011 1.0(6) . . . . ?
C016 C01H C01X F00M -178.7(4) . . . . ?
C016 C01H C01X C02C 0.5(6) . . . . ?
C016 C01N C02B F00V 178.8(4) . . . . ?
C016 C01N C02B C02C -0.2(7) . . . . ?
C017 C010 C011 F004 178.0(3) . . . . ?
C017 C010 C011 C01F -4.2(6) . . . . ?
C017 C010 B02J C013 15.7(5) . . . . ?
C017 C010 B02J C016 131.6(4) . . . . ?
C017 C010 B02J C01A -105.9(4) . . . . ?
C017 C015 C01C F00E 178.8(3) . . . . ?
C017 C015 C01C C01F -2.2(6) . . . . ?
C018 C01A C01V F00A -177.9(3) . . . . ?
C018 C01A C01V C01Z 1.8(5) . . . . ?
C018 C01A B02J C010 67.1(4) . . . . ?
C018 C01A B02J C013 -56.2(4) . . . . ?
C018 C01A B02J C016 -171.5(3) . . . . ?
C018 C01R C024 F00J -179.6(3) . . . . ?
C018 C01R C024 C01Z 1.0(6) . . . . ?
C019 C013 C01T F00B 178.7(3) . . . . ?
C019 C013 C01T C01Y 1.4(6) . . . . ?
C019 C013 B02J C010 53.0(4) . . . . ?
C019 C013 B02J C016 -69.0(4) . . . . ?
C019 C013 B02J C01A 168.4(3) . . . . ?
C019 C01Q C020 F00R -177.9(4) . . . . ?
C019 C01Q C020 C01Y 0.9(6) . . . . ?
C01A C018 C01R F00H -179.9(3) . . . . ?
C01A C018 C01R C024 -0.4(6) . . . . ?
C01A C01V C01Z F00P 178.8(4) . . . . ?
C01A C01V C01Z C024 -1.3(6) . . . . ?
C01B C012 C01K C01G 4.7(6) . . . . ?
C01B C012 C01K C027 -171.3(4) . . . . ?
C01B C01M C022 C01G 2.4(7) . . . . ?
C01C C015 C017 F003 -179.9(3) . . . . ?
C01C C015 C017 C010 0.2(6) . . . . ?
C01D C014 C028 C02I 2.7(7) . . . . ?
C01D C014 C028 C02R -174.3(5) . . . . ?
C01D C029 C02E C02I -1.0(8) . . . . ?
C01E N00Q C00Z Al01 -160.7(3) . . . . ?
C01E N00Q C00Z N00S 1.4(4) . . . . ?
C01E N00Q C014 C01D 98.9(4) . . . . ?
C01E N00Q C014 C028 -76.2(5) . . . . ?
C01G C01K C027 C02M 49.2(5) . . . . ?
C01G C01K C027 C02O -74.7(5) . . . . ?
C01H C016 C01N F00D -178.8(4) . . . . ?
C01H C016 C01N C02B 1.0(6) . . . . ?
C01H C016 B02J C010 -16.2(5) . . . . ?
C01H C016 B02J C013 107.4(4) . . . . ?
C01H C016 B02J C01A -131.3(4) . . . . ?
C01H C01X C02C F00U -178.6(4) . . . . ?
C01H C01X C02C C02B 0.4(6) . . . . ?
C01I C01J C01S F00G 179.5(3) . . . . ?
C01I C01J C01S C02A 1.0(6) . . . . ?
C01J C01I C023 F00I -178.3(3) . . . . ?
C01J C01I C023 C01O -0.8(6) . . . . ?
C01J C01S C02A F00T 178.8(4) . . . . ?
C01J C01S C02A C01O 0.2(7) . . . . ?
C01K C012 C01B C01M -5.2(6) . . . . ?
C01K C012 C01B C01U 171.4(4) . . . . ?
C01K C01G C022 C01M -2.9(7) . . . . ?
C01L N00S C00Z Al01 161.2(3) . . . . ?
C01L N00S C00Z N00Q -1.8(4) . . . . ?
C01L N00S C012 C01B 101.0(4) . . . . ?
C01L N00S C012 C01K -77.0(5) . . . . ?
C01M C01B C01U C02D 100.8(5) . . . . ?
C01M C01B C01U C02G -22.7(5) . . . . ?
C01N C016 C01H F007 177.5(3) . . . . ?
C01N C016 C01H C01X -1.1(6) . . . . ?
C01N C016 B02J C010 170.1(3) . . . . ?
C01N C016 B02J C013 -66.3(4) . . . . ?
C01N C016 B02J C01A 55.0(4) . . . . ?
C01N C02B C02C F00U 178.5(4) . . . . ?
C01N C02B C02C C01X -0.5(7) . . . . ?
C01P C01W C025 F00L 178.1(4) . . . . ?
C01P C01W C025 C02K -1.6(7) . . . . ?
C01P C02H C02P F00W 180.0(5) . . . . ?
C01P C02H C02P C02K -1.6(8) . . . . ?
C01R C018 C01A C01V -0.9(5) . . . . ?
C01R C018 C01A B02J -175.3(3) . . . . ?
C01T C013 C019 F008 -176.8(3) . . . . ?
C01T C013 C019 C01Q 0.9(5) . . . . ?
C01T C013 B02J C010 -135.8(4) . . . . ?
C01T C013 B02J C016 102.2(4) . . . . ?
C01T C013 B02J C01A -20.4(5) . . . . ?
C01T C01Y C020 F00R -180.0(4) . . . . ?
C01T C01Y C020 C01Q 1.3(7) . . . . ?
C01U C01B C01M C022 -175.1(4) . . . . ?
C01V C01A B02J C010 -106.3(4) . . . . ?
C01V C01A B02J C013 130.4(4) . . . . ?
C01V C01A B02J C016 15.1(5) . . . . ?
C01V C01Z C024 F00J -179.6(3) . . . . ?
C01V C01Z C024 C01R -0.1(6) . . . . ?
C01W C01P C02H F00X -179.3(4) . . . . ?
C01W C01P C02H C02P 1.0(8) . . . . ?
C01W C025 C02K F00Y -179.4(5) . . . . ?
C01W C025 C02K C02P 1.0(8) . . . . ?
C021 C01D C029 C02E -173.5(5) . . . . ?
C022 C01G C01K C012 -0.6(6) . . . . ?
C022 C01G C01K C027 175.6(4) . . . . ?
C023 C01I C01J Al01 174.3(3) . . . . ?
C023 C01I C01J C01S -0.7(5) . . . . ?
C023 C01O C02A F00T 179.6(4) . . . . ?
C023 C01O C02A C01S -1.9(6) . . . . ?
C025 C02K C02P F00W 179.1(5) . . . . ?
C025 C02K C02P C02H 0.6(8) . . . . ?
C026 C02F C02N Al02 -61.9(3) . . . . ?
C026 C02F C02N C02Q -0.1(5) . . . . ?
C026 C02F C02N C033 172.2(5) . . . . ?
C026 C02L C02Q Al02 61.4(3) . . . . ?
C026 C02L C02Q C02N -1.0(5) . . . . ?
C026 C02L C02Q C031 -174.2(5) . . . . ?
C028 C014 C01D C021 172.4(4) . . . . ?
C028 C014 C01D C029 -3.5(6) . . . . ?
C029 C01D C021 C02S -54.5(6) . . . . ?
C029 C01D C021 C02T 70.2(6) . . . . ?
C029 C02E C02I C028 0.1(9) . . . . ?
C02A C01O C023 F00I 179.6(4) . . . . ?
C02A C01O C023 C01I 2.1(6) . . . . ?
C02F C026 C02L Al02 61.2(3) . . . . ?
C02F C026 C02L C02Q 1.0(5) . . . . ?
C02F C026 C02L C02W -176.1(4) . . . . ?
C02F C02N C02Q Al02 -62.7(3) . . . . ?
C02F C02N C02Q C02L 0.7(5) . . . . ?
C02F C02N C02Q C031 173.8(5) . . . . ?
C02H C01P C01W Al01 -174.0(4) . . . . ?
C02H C01P C01W C025 0.6(6) . . . . ?
C02I C028 C02R C02X -72.2(7) . . . . ?
C02I C028 C02R C02Z 54.3(7) . . . . ?
B02J C010 C011 F004 2.6(5) . . . . ?
B02J C010 C011 C01F -179.6(4) . . . . ?
B02J C010 C017 F003 -2.2(6) . . . . ?
B02J C010 C017 C015 177.7(4) . . . . ?
B02J C013 C019 F008 -4.4(5) . . . . ?
B02J C013 C019 C01Q 173.2(3) . . . . ?
B02J C013 C01T F00B 7.0(6) . . . . ?
B02J C013 C01T C01Y -170.3(4) . . . . ?
B02J C016 C01H F007 3.5(6) . . . . ?
B02J C016 C01H C01X -175.1(4) . . . . ?
B02J C016 C01N F00D -4.2(6) . . . . ?
B02J C016 C01N C02B 175.6(4) . . . . ?
B02J C01A C01V F00A -4.2(6) . . . . ?
B02J C01A C01V C01Z 175.5(4) . . . . ?
C02L C026 C02F Al02 -61.0(3) . . . . ?
C02L C026 C02F C02N -0.5(5) . . . . ?
C02L C026 C02F C02V 174.8(5) . . . . ?
C02R C028 C02I C02E 176.2(6) . . . . ?
C02U C026 C02F Al02 121.9(4) . . . . ?
C02U C026 C02F C02N -177.7(4) . . . . ?
C02U C026 C02F C02V -2.3(7) . . . . ?
C02U C026 C02L Al02 -121.7(4) . . . . ?
C02U C026 C02L C02Q 178.1(4) . . . . ?
C02U C026 C02L C02W 1.0(7) . . . . ?
C02V C02F C02N Al02 122.7(5) . . . . ?
C02V C02F C02N C02Q -175.5(5) . . . . ?
C02V C02F C02N C033 -3.2(8) . . . . ?
C02W C02L C02Q Al02 -121.5(5) . . . . ?
C02W C02L C02Q C02N 176.1(4) . . . . ?
C02W C02L C02Q C031 3.0(8) . . . . ?
C033 C02N C02Q Al02 125.5(5) . . . . ?
C033 C02N C02Q C02L -171.1(5) . . . . ?
C033 C02N C02Q C031 2.0(8) . . . . ?
C2 C3 C9 C10 0.0 . . . . ?
C3 C2 C1 C8 0.0 . . . . ?
C3 C9 C10 C8 0.0 . . . . ?
C9 C10 C8 C1 0.0 . . . . ?
C10 C8 C1 C2 0.0 . . . . ?
C1 C2 C3 C9 0.0 . . . . ?
C4 C13 C11 C7 0.0 . . . . ?
C13 C4 C5 C6 0.0 . . . . ?
C13 C11 C7 C6 0.0 . . . . ?
C11 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C5 C4 C13 C11 0.0 . . . . ?
C12 C2 C3 C9 -170.6(14) . . . . ?
C12 C2 C1 C8 170.7(14) . . . . ?
C14 C4 C13 C11 -177.9(13) . . . . ?
C14 C4 C5 C6 177.9(13) . . . . ?
C12A C2A C3A C9A 166(3) . . . . ?
C12A C2A C1A C8A -168(3) . . . . ?
C2A C3A C9A C10A 0.0 . . . . ?
C3A C2A C1A C8A 0.0 . . . . ?
C3A C9A C10A C8A 0.0 . . . . ?
C9A C10A C8A C1A 0.0 . . . . ?
C10A C8A C1A C2A 0.0 . . . . ?
C1A C2A C3A C9A 0.0 . . . . ?
C14A C4A C13A C11A 169(2) . . . . ?
C14A C4A C5A C6A -170(2) . . . . ?
C4A C13A C11A C7A 0.0 . . . . ?
C13A C4A C5A C6A 0.0 . . . . ?
C13A C11A C7A C6A 0.0 . . . . ?
C11A C7A C6A C5A 0.0 . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C5A C4A C13A C11A 0.0 . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2294593'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C46 H44 Al F10 N2, C7 H8'
_chemical_formula_sum            'C77 H52 Al B F30 N2'
_chemical_formula_weight         1612.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8701(5)
_cell_length_b                   14.0245(6)
_cell_length_c                   21.8859(9)
_cell_angle_alpha                75.193(2)
_cell_angle_beta                 78.870(2)
_cell_angle_gamma                70.815(2)
_cell_volume                     3581.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8797.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            148386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10807
_reflns_number_total             12648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         12648
_refine_ls_number_restraints     494
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+5.5144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.02
 C6A-C1A \\sim C6B-C1B
 with sigma of 0.02
 C4A-C2A \\sim C4B-C2B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C3A-C5A \\sim C3B-C5B
 with sigma of 0.02
 C3A-C8A \\sim C3B-C8B
 with sigma of 0.02
 C5A-C1A \\sim C5B-C1B
 with sigma of 0.02
 C6A-C2A \\sim C6B-C2B
 with sigma of 0.04
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.04
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.04
 C4A-C1A \\sim C4B-C1B
 with sigma of 0.04
 C2A-C5A \\sim C2B-C5B
 with sigma of 0.04
 C2A-C8A \\sim C2B-C8B
 with sigma of 0.04
 C3A-C1A \\sim C3B-C1B
 with sigma of 0.04
 C5A-C8A \\sim C5B-C8B
 with sigma of 0.04
 C024-C02E \\sim C12-C7
 with sigma of 0.02
 C026-C027 \\sim C0-C10
 with sigma of 0.02
 C026-C02L \\sim C0-C9
 with sigma of 0.02
 C02E-C02L \\sim C7-C9
 with sigma of 0.02
 C02E-C02W \\sim C7-C02X
 with sigma of 0.02
 C024-C027 \\sim C12-C10
 with sigma of 0.04
 C024-C02L \\sim C12-C9
 with sigma of 0.04
 C024-C02W \\sim C12-C02X
 with sigma of 0.04
 C026-C02E \\sim C0-C7
 with sigma of 0.04
 C027-C02L \\sim C10-C9
 with sigma of 0.04
 C02L-C02W \\sim C9-C02X
 with sigma of 0.04
 F00R-C02H \\sim F00S-C15
 with sigma of 0.02
 F00U-C02P \\sim F00V-C13
 with sigma of 0.02
 F01T-C02T \\sim F01U-C17
 with sigma of 0.02
 C022-C02H \\sim C14-C15
 with sigma of 0.02
 C022-C02P \\sim C14-C13
 with sigma of 0.02
 C022-Al1 \\sim C14-Al1
 with sigma of 0.02
 C02H-C02T \\sim C15-C17
 with sigma of 0.02
 F02J-C02U \\sim F02K-C16
 with sigma of 0.02
 F02O-C02V \\sim F02P-C18
 with sigma of 0.02
 C02P-C02V \\sim C13-C18
 with sigma of 0.02
 C02T-C02U \\sim C17-C16
 with sigma of 0.02
 C02U-C02V \\sim C16-C18
 with sigma of 0.02
 F00R-C022 \\sim F00S-C14
 with sigma of 0.04
 F00R-C02T \\sim F00S-C17
 with sigma of 0.04
 F00U-C022 \\sim F00V-C14
 with sigma of 0.04
 F00U-C02V \\sim F00V-C18
 with sigma of 0.04
 F01T-C02H \\sim F01U-C15
 with sigma of 0.04
 F01T-C02U \\sim F01U-C16
 with sigma of 0.04
 C022-C02T \\sim C14-C17
 with sigma of 0.04
 C022-C02V \\sim C14-C18
 with sigma of 0.04
 C02H-C02P \\sim C15-C13
 with sigma of 0.04
 C02H-C02U \\sim C15-C16
 with sigma of 0.04
 C02H-Al1 \\sim C15-Al1
 with sigma of 0.04
 F02J-C02T \\sim F02K-C17
 with sigma of 0.04
 F02J-C02V \\sim F02K-C18
 with sigma of 0.04
 F02O-C02P \\sim F02P-C13
 with sigma of 0.04
 F02O-C02U \\sim F02P-C16
 with sigma of 0.04
 C02P-C02U \\sim C13-C16
 with sigma of 0.04
 C02P-Al1 \\sim C13-Al1
 with sigma of 0.04
 C02T-C02V \\sim C17-C18
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C4A \\sim C3A \\sim C5A \\sim C2A \\sim C8A \\sim C1A \\sim C6A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4B \\sim C8B \\sim C3B \\sim C2B \\sim C5B \\sim C1B \\sim C6B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C1 \\sim C5 \\sim C3 \\sim C4 \\sim C2 \\sim C8: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C027 \\sim C026 \\sim C02L \\sim C021 \\sim C02E \\sim C024 \\sim C02W: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim C02X \\sim C9 \\sim C12 \\sim C0 \\sim C11 \\sim C10: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Al1 \\sim F00R \\sim C02H \\sim C02T \\sim C022 \\sim C02U \\sim F01T \\sim
C02P \\sim F02J \\sim C02V \\sim F00U \\sim F02O: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C14 \\sim F00V \\sim C13 \\sim C18 \\sim C15 \\sim C16 \\sim F02P \\sim F00S
\\sim C17 \\sim F02K \\sim F01U: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C023 \\sim C02M \\sim F00P \\sim F01C \\sim C02S \\sim C02R \\sim C02N \\sim
F00Q \\sim F01B \\sim C028 \\sim F00F: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(F00V)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(F00S)=Sof(F01U)=Sof(C16)=Sof(C17)=
 Sof(F02K)=Sof(C18)=Sof(F02P)=1-FVAR(1)
 Sof(F00R)=Sof(F00U)=Sof(F01T)=Sof(C022)=Sof(C02H)=Sof(F02J)=Sof(F02O)=
 Sof(C02P)=Sof(C02T)=Sof(C02U)=Sof(C02V)=FVAR(1)
 Fixed Sof: C026(0.5) H026(0.5) C027(0.5) H027(0.5) C021(0.5) H021(0.5)
 C024(0.5) H024(0.5) C02E(0.5) C02L(0.5) H02L(0.5) C02W(0.5) H02Z(0.5) HA(0.5)
 HB(0.5) C1(0.35) H1(0.35) C5(0.35) H5(0.35) C3(0.35) C2(0.35) H2(0.35)
 C4(0.35) H4(0.35) C6(0.35) H6(0.35) C8(0.35) H8A(0.35) H8B(0.35) H8C(0.35)
 C3A(0.25) C5A(0.25) H5A(0.25) C1A(0.25) H1A(0.25) C6A(0.25) H6A(0.25)
 C4A(0.25) H4A(0.25) C2A(0.25) H2A(0.25) C8A(0.25) H8AA(0.25) H8AB(0.25)
 H8AC(0.25) C8B(0.4) H8BA(0.4) H8BB(0.4) H8BC(0.4) C6B(0.4) H6B(0.4) C4B(0.4)
 H4B(0.4) C1B(0.4) H1B(0.4) C2B(0.4) H2B(0.4) C5B(0.4) H5B(0.4) C3B(0.4)
 C02X(0.5) H02(0.5) HC(0.5) HD(0.5) C7(0.5) C9(0.5) H9(0.5) C0(0.5) H0(0.5)
 C10(0.5) H10(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
5.a Ternary CH refined with riding coordinates:
 C01K(H01K), C01U(H01U), C01V(H01V), C01Y(H01Y)
5.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C014(H014), C01L(H01L), C01Q(H01Q), C01W(H01W), C01X(H01X),
 C026(H026), C027(H027), C021(H021), C024(H024), C02L(H02L), C029(H029),
 C02F(H02N), C1(H1), C5(H5), C2(H2), C4(H4), C6(H6), C5A(H5A), C1A(H1A),
 C6A(H6A), C4A(H4A), C2A(H2A), C6B(H6B), C4B(H4B), C1B(H1B), C2B(H2B), C5B(H5B),
  C9(H9), C0(H0), C10(H10), C12(H12), C11(H11)
5.c Fitted hexagon refined as free rotating group:
 C026(C027,C021,C024,C02E,C02L), C1(C5,C3,C2,C4,C6), C3A(C5A,C1A,C6A,C4A,C2A)
5.d Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C02B(H02G,H02H,H02I), C02D(H02J,
 H02K,H02M), C02G(H02O,H02P,H02Q), C02I(H02R,H02S,H02T), C02K(H02U,H02V,H02W),
 C02Q(H02X,H02Y,H), C02W(H02Z,HA,HB), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C02X(H02,HC,HD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F002 F 0.50122(13) 0.58576(13) 0.89658(8) 0.0347(4) Uani 1 1 d . . . . .
F003 F 0.79758(14) 0.70793(13) 0.90974(8) 0.0359(4) Uani 1 1 d . . . . .
F004 F 0.65396(14) 0.57623(13) 0.78807(8) 0.0382(4) Uani 1 1 d . . . . .
F005 F 0.79222(14) 0.70999(12) 0.78224(8) 0.0363(4) Uani 1 1 d . . . . .
F006 F 0.88661(14) 0.53027(14) 0.98423(8) 0.0392(4) Uani 1 1 d . . . . .
F007 F 0.42457(15) 0.92240(13) 0.77227(8) 0.0395(4) Uani 1 1 d . . . . .
F008 F 0.52222(15) 1.00061(12) 0.84771(8) 0.0385(4) Uani 1 1 d . . . . .
F009 F 0.59573(15) 0.40613(13) 0.96956(9) 0.0393(4) Uani 1 1 d . . . . .
F00A F 0.78994(15) 0.37509(13) 1.01453(9) 0.0422(4) Uani 1 1 d . . . . .
F00B F 0.33078(14) 0.77732(14) 0.86303(9) 0.0435(4) Uani 1 1 d . . . . .
F00C F 0.59433(16) 0.84798(14) 0.95569(9) 0.0444(4) Uani 1 1 d . . . . .
F00D F 0.91638(16) 0.82963(16) 0.71809(10) 0.0510(5) Uani 1 1 d . . . . .
F00E F 0.37018(17) 0.91626(16) 0.66295(9) 0.0517(5) Uani 1 1 d . . . . .
F00F F 0.78765(18) 0.90681(16) 0.20395(11) 0.0562(5) Uani 1 1 d . U . . .
F00G F 0.64759(18) 1.11783(14) 0.78425(11) 0.0537(5) Uani 1 1 d . . . . .
F00H F 0.8445(2) 1.03697(17) 0.71643(12) 0.0639(6) Uani 1 1 d . . . . .
F00I F 0.4360(2) 0.91732(17) 1.04590(9) 0.0667(7) Uani 1 1 d . . . . .
F00J F 0.17386(17) 0.85167(17) 0.95133(12) 0.0653(6) Uani 1 1 d . . . . .
F00K F 0.4523(2) 0.7410(2) 0.61561(11) 0.0707(7) Uani 1 1 d . . . . .
F00L F 0.5964(2) 0.57246(18) 0.68039(12) 0.0734(8) Uani 1 1 d . . . . .
F00M F 0.2225(2) 0.92356(17) 1.04341(11) 0.0757(8) Uani 1 1 d . . . . .
N00N N 0.90652(18) 0.55993(17) 0.18683(10) 0.0246(5) Uani 1 1 d . . . . .
N00O N 1.01969(18) 0.57004(17) 0.24365(11) 0.0255(5) Uani 1 1 d . . . . .
F00P F 0.8984(2) 0.7141(2) 0.40335(14) 0.0839(9) Uani 1 1 d . U . . .
F00Q F 0.8316(2) 1.0696(2) 0.22491(17) 0.0874(9) Uani 1 1 d . U . . .
F00R F 0.8111(11) 0.4511(10) 0.3250(5) 0.059(2) Uani 0.505(18) 1 d D U P A 1
C00S C 0.5406(2) 0.7493(2) 0.78826(13) 0.0268(6) Uani 1 1 d . . . . .
C00T C 0.9102(2) 0.60314(19) 0.23549(12) 0.0241(5) Uani 1 1 d . . . . .
F00U F 0.6665(9) 0.7286(9) 0.4321(5) 0.069(3) Uani 0.505(18) 1 d D U P A 1
C00V C 0.7424(2) 0.6362(2) 0.92249(13) 0.0284(6) Uani 1 1 d . . . . .
C00W C 0.5985(2) 0.5753(2) 0.91656(13) 0.0283(6) Uani 1 1 d . . . . .
C00X C 0.4691(2) 0.8329(2) 0.75168(14) 0.0307(6) Uani 1 1 d . . . . .
C00Y C 0.7530(2) 0.8114(2) 0.78496(14) 0.0313(6) Uani 1 1 d . . . . .
C00Z C 0.6514(2) 0.8470(2) 0.82034(13) 0.0285(6) Uani 1 1 d . . . . .
C010 C 0.7911(2) 0.5440(2) 0.96140(13) 0.0295(6) Uani 1 1 d . . . . .
C011 C 1.0812(2) 0.5072(2) 0.20218(14) 0.0305(6) Uani 1 1 d . . . . .
H011 H 1.158867 0.474262 0.199363 0.037 Uiso 1 1 calc R U . . .
C012 C 0.5814(2) 0.6641(2) 0.76033(14) 0.0315(6) Uani 1 1 d . . . . .
C013 C 0.6445(2) 0.6569(2) 0.89665(13) 0.0272(6) Uani 1 1 d . . . . .
C014 C 1.0104(2) 0.5014(2) 0.16657(14) 0.0296(6) Uani 1 1 d . . . . .
H014 H 1.028585 0.463933 0.133524 0.035 Uiso 1 1 calc R U . . .
C015 C 0.6200(2) 0.9523(2) 0.81790(14) 0.0319(6) Uani 1 1 d . . . . .
C016 C 0.7435(2) 0.4655(2) 0.97725(13) 0.0318(6) Uani 1 1 d . . . . .
C017 C 0.8110(2) 0.5736(2) 0.15592(13) 0.0279(6) Uani 1 1 d . . . . .
C018 C 0.6447(2) 0.4819(2) 0.95474(14) 0.0299(6) Uani 1 1 d . . . . .
C019 C 1.0716(2) 0.6003(2) 0.28580(13) 0.0300(6) Uani 1 1 d . . . . .
C01A C 0.7700(2) 0.6685(2) 0.11484(13) 0.0309(6) Uani 1 1 d . . . . .
F01B F 0.9114(3) 1.0554(2) 0.3337(2) 0.1113(12) Uani 1 1 d . U . . .
F01C F 0.9484(3) 0.8753(3) 0.4212(2) 0.1220(14) Uani 1 1 d . U . . .
C01D C 0.4706(2) 0.8121(2) 0.90343(13) 0.0312(6) Uani 1 1 d . . . . .
C01E C 0.4402(2) 0.8314(2) 0.69469(15) 0.0371(7) Uani 1 1 d . . . . .
C01F C 1.1159(2) 0.6831(2) 0.25988(15) 0.0354(6) Uani 1 1 d . . . . .
C01G C 0.8190(3) 0.8716(2) 0.75080(15) 0.0380(7) Uani 1 1 d . . . . .
C01H C 0.3619(3) 0.8136(2) 0.90638(15) 0.0362(7) Uani 1 1 d . . . . .
C01I C 1.0832(2) 0.5411(2) 0.34735(14) 0.0354(6) Uani 1 1 d . . . . .
C01J C 0.7703(2) 0.4890(2) 0.16519(14) 0.0338(6) Uani 1 1 d . . . . .
C01K C 0.8276(3) 0.7524(2) 0.09777(14) 0.0347(6) Uani 1 1 d . . . . .
H01K H 0.856376 0.753216 0.136904 0.042 Uiso 1 1 calc R U . . .
C01L C 0.6764(3) 0.6800(3) 0.08715(15) 0.0400(7) Uani 1 1 d . . . . .
H01L H 0.643417 0.744092 0.060623 0.048 Uiso 1 1 calc R U . . .
C01M C 0.7836(3) 0.9756(3) 0.75054(17) 0.0446(8) Uani 1 1 d . . . . .
C01N C 0.4900(3) 0.8475(2) 0.95309(14) 0.0382(7) Uani 1 1 d . . . . .
C01O C 0.5535(3) 0.6594(3) 0.70331(16) 0.0435(8) Uani 1 1 d . . . . .
C01P C 0.6836(3) 1.0161(2) 0.78422(16) 0.0400(7) Uani 1 1 d . . . . .
C01Q C 0.6307(3) 0.5998(3) 0.09767(16) 0.0446(8) Uani 1 1 d . . . . .
H01Q H 0.565987 0.609887 0.079053 0.054 Uiso 1 1 calc R U . . .
C01R C 0.4816(3) 0.7436(3) 0.67070(15) 0.0448(8) Uani 1 1 d . . . . .
C01S C 0.4108(3) 0.8834(2) 0.99999(15) 0.0474(9) Uani 1 1 d . . . . .
F01T F 0.7310(11) 0.3277(9) 0.4244(4) 0.082(3) Uani 0.505(18) 1 d D U P A 1
C01U C 1.1141(3) 0.7376(3) 0.19054(16) 0.0417(7) Uani 1 1 d . . . . .
H01U H 1.052539 0.726286 0.174313 0.050 Uiso 1 1 calc R U . . .
C01V C 1.0485(3) 0.4433(3) 0.37059(16) 0.0439(8) Uani 1 1 d . . . . .
H01V H 0.994332 0.445510 0.342700 0.053 Uiso 1 1 calc R U . . .
C01W C 0.6780(3) 0.5056(3) 0.13482(16) 0.0416(7) Uani 1 1 d . . . . .
H01W H 0.647292 0.450595 0.139927 0.050 Uiso 1 1 calc R U . . .
C01X C 1.1359(3) 0.5708(3) 0.38584(16) 0.0467(8) Uani 1 1 d . . . . .
H01X H 1.144315 0.533276 0.428262 0.056 Uiso 1 1 calc R U . . .
C01Y C 0.8237(3) 0.3828(2) 0.20303(16) 0.0395(7) Uani 1 1 d . . . . .
H01Y H 0.875254 0.389864 0.229313 0.047 Uiso 1 1 calc R U . . .
C01Z C 0.3033(3) 0.8855(2) 0.99916(16) 0.0509(9) Uani 1 1 d . . . . .
C020 C 0.2785(3) 0.8499(2) 0.95262(17) 0.0460(8) Uani 1 1 d . . . . .
C022 C 0.741(2) 0.5978(11) 0.3724(6) 0.049(2) Uani 0.505(18) 1 d D U P A 1
C023 C 0.8384(3) 0.8048(3) 0.3032(2) 0.0522(8) Uani 1 1 d . U . . .
C025 C 0.8922(3) 0.3098(3) 0.15863(19) 0.0484(8) Uani 1 1 d . . . . .
H02A H 0.843094 0.300246 0.133059 0.073 Uiso 1 1 calc R U . . .
H02B H 0.929480 0.242900 0.184054 0.073 Uiso 1 1 calc R U . . .
H02C H 0.947681 0.339586 0.130402 0.073 Uiso 1 1 calc R U . . .
C026 C 0.5122(12) 0.6560(12) 0.3074(7) 0.038(3) Uani 0.5 1 d DG U P A 1
H026 H 0.488500 0.596057 0.315747 0.045 Uiso 0.5 1 calc R U P A 1
C027 C 0.5901(12) 0.6732(13) 0.2555(7) 0.038(3) Uani 0.5 1 d DG U P A 1
H027 H 0.619679 0.624935 0.228413 0.046 Uiso 0.5 1 calc R U P A 1
C021 C 0.6249(13) 0.7609(14) 0.2432(7) 0.036(3) Uani 0.5 1 d G U P A 1
H021 H 0.678121 0.772640 0.207788 0.043 Uiso 0.5 1 calc R U P A 1
C024 C 0.5817(16) 0.8315(13) 0.2829(9) 0.041(3) Uani 0.5 1 d DG U P A 1
H024 H 0.605385 0.891467 0.274495 0.049 Uiso 0.5 1 calc R U P A 1
C02E C 0.5037(15) 0.8143(13) 0.3347(8) 0.043(3) Uani 0.5 1 d DG U P A 1
C02L C 0.4690(11) 0.7266(12) 0.3470(6) 0.040(3) Uani 0.5 1 d DG U P A 1
H02L H 0.415762 0.714886 0.382455 0.048 Uiso 0.5 1 calc R U P A 1
C028 C 0.8250(3) 0.8967(3) 0.2598(2) 0.0555(9) Uani 1 1 d . U . . .
C029 C 1.1681(3) 0.7097(3) 0.30077(19) 0.0501(9) Uani 1 1 d . . . . .
H029 H 1.198166 0.766081 0.285722 0.060 Uiso 1 1 calc R U . . .
C02A C 0.9273(3) 0.7261(3) 0.04712(17) 0.0500(8) Uani 1 1 d . . . . .
H02D H 0.977156 0.657772 0.062756 0.075 Uiso 1 1 calc R U . . .
H02E H 0.967192 0.777820 0.038380 0.075 Uiso 1 1 calc R U . . .
H02F H 0.901296 0.726055 0.007919 0.075 Uiso 1 1 calc R U . . .
C02B C 0.7381(3) 0.3353(3) 0.24845(18) 0.0521(9) Uani 1 1 d . . . . .
H02G H 0.691584 0.383893 0.274987 0.078 Uiso 1 1 calc R U . . .
H02H H 0.776600 0.270957 0.275696 0.078 Uiso 1 1 calc R U . . .
H02I H 0.691487 0.320735 0.223580 0.078 Uiso 1 1 calc R U . . .
B02C B 0.5767(3) 0.7660(2) 0.85261(15) 0.0272(6) Uani 1 1 d . . . . .
C02D C 0.7522(3) 0.8607(3) 0.07431(18) 0.0527(9) Uani 1 1 d . . . . .
H02J H 0.729808 0.864331 0.033242 0.079 Uiso 1 1 calc R U . . .
H02K H 0.792182 0.911399 0.069280 0.079 Uiso 1 1 calc R U . . .
H02M H 0.686206 0.875901 0.105352 0.079 Uiso 1 1 calc R U . . .
C02F C 1.1765(3) 0.6553(3) 0.36251(19) 0.0575(10) Uani 1 1 d . . . . .
H02N H 1.210621 0.675870 0.389686 0.069 Uiso 1 1 calc R U . . .
C02G C 0.9933(4) 0.4307(3) 0.43932(17) 0.0559(9) Uani 1 1 d . . . . .
H02O H 1.048323 0.417693 0.468110 0.084 Uiso 1 1 calc R U . . .
H02P H 0.962482 0.372497 0.449297 0.084 Uiso 1 1 calc R U . . .
H02Q H 0.933625 0.493977 0.444655 0.084 Uiso 1 1 calc R U . . .
C02H C 0.7540(11) 0.4954(9) 0.3752(5) 0.051(2) Uani 0.505(18) 1 d D U P A 1
C02I C 1.0938(4) 0.8541(3) 0.1801(2) 0.0593(10) Uani 1 1 d . . . . .
H02R H 1.036348 0.881480 0.212935 0.089 Uiso 1 1 calc R U . . .
H02S H 1.069587 0.887618 0.138002 0.089 Uiso 1 1 calc R U . . .
H02T H 1.162611 0.867859 0.182668 0.089 Uiso 1 1 calc R U . . .
F02J F 0.6189(9) 0.4052(12) 0.5295(4) 0.097(3) Uani 0.505(18) 1 d D U P A 1
C02K C 1.2218(4) 0.6924(3) 0.1509(2) 0.0662(12) Uani 1 1 d . . . . .
H02U H 1.283269 0.704985 0.164699 0.099 Uiso 1 1 calc R U . . .
H02V H 1.216390 0.725067 0.105870 0.099 Uiso 1 1 calc R U . . .
H02W H 1.235099 0.617867 0.156541 0.099 Uiso 1 1 calc R U . . .
C02M C 0.8807(3) 0.8015(3) 0.3580(2) 0.0680(10) Uani 1 1 d . U . . .
C02N C 0.8476(3) 0.9826(3) 0.2685(3) 0.0680(10) Uani 1 1 d . U . . .
F02O F 0.5908(8) 0.6012(12) 0.5330(4) 0.103(3) Uani 0.505(18) 1 d D U P A 1
C02P C 0.6833(11) 0.6293(10) 0.4280(5) 0.059(2) Uani 0.505(18) 1 d D U P A 1
C02Q C 1.1502(4) 0.3500(3) 0.3635(2) 0.0716(12) Uani 1 1 d . . . . .
H02X H 1.184065 0.357670 0.319114 0.107 Uiso 1 1 calc R U . . .
H02Y H 1.127504 0.286825 0.376020 0.107 Uiso 1 1 calc R U . . .
H H 1.204075 0.345815 0.390961 0.107 Uiso 1 1 calc R U . . .
C02R C 0.8889(4) 0.9744(4) 0.3227(3) 0.0771(11) Uani 1 1 d . U . . .
C02S C 0.9059(4) 0.8842(4) 0.3684(3) 0.0808(12) Uani 1 1 d . U . . .
C02T C 0.7150(11) 0.4276(10) 0.4254(5) 0.061(2) Uani 0.505(18) 1 d D U P A 1
C02U C 0.6607(10) 0.4650(13) 0.4782(5) 0.066(2) Uani 0.505(18) 1 d D U P A 1
C02V C 0.6433(10) 0.5674(13) 0.4815(5) 0.066(3) Uani 0.505(18) 1 d D U P A 1
C02W C 0.4518(6) 0.8932(6) 0.3748(4) 0.0554(19) Uani 0.5 1 d D U P A 1
H02Z H 0.498615 0.938405 0.368823 0.083 Uiso 0.5 1 calc R U P A 1
HA H 0.444021 0.858668 0.419670 0.083 Uiso 0.5 1 calc R U P A 1
HB H 0.378485 0.934487 0.362191 0.083 Uiso 0.5 1 calc R U P A 1
C1 C 0.1775(13) 1.0687(10) 0.4318(6) 0.087(4) Uani 0.35 1 d DG U P B 1
H1 H 0.155618 1.117519 0.394127 0.104 Uiso 0.35 1 calc R U P B 1
C5 C 0.1322(12) 0.9871(12) 0.4545(6) 0.081(4) Uani 0.35 1 d DG U P B 1
H5 H 0.079352 0.980169 0.432328 0.097 Uiso 0.35 1 calc R U P B 1
C3 C 0.1642(14) 0.9157(10) 0.5096(6) 0.083(4) Uani 0.35 1 d DG U P B 1
C2 C 0.2415(14) 0.9258(9) 0.5421(6) 0.079(4) Uani 0.35 1 d DG U P B 1
H2 H 0.263401 0.877012 0.579753 0.095 Uiso 0.35 1 calc R U P B 1
C4 C 0.2868(11) 1.0074(9) 0.5194(7) 0.082(4) Uani 0.35 1 d DG U P B 1
H4 H 0.339668 1.014360 0.541553 0.098 Uiso 0.35 1 calc R U P B 1
C6 C 0.2548(12) 1.0789(9) 0.4642(7) 0.082(4) Uani 0.35 1 d DG U P B 1
H6 H 0.285778 1.134614 0.448740 0.099 Uiso 0.35 1 calc R U P B 1
C8 C 0.1073(16) 0.8339(13) 0.5335(10) 0.110(5) Uani 0.35 1 d D U P B 1
H8A H 0.027283 0.866072 0.541223 0.165 Uiso 0.35 1 calc R U P B 1
H8B H 0.134764 0.790275 0.573224 0.165 Uiso 0.35 1 calc R U P B 1
H8C H 0.122618 0.791476 0.501604 0.165 Uiso 0.35 1 calc R U P B 1
C3A C 0.2791(17) 1.0471(13) 0.4685(10) 0.089(6) Uani 0.25 1 d DG U P C 2
C5A C 0.2054(18) 1.0589(16) 0.4264(9) 0.095(7) Uani 0.25 1 d DG U P C 2
H5A H 0.196743 1.114342 0.390406 0.114 Uiso 0.25 1 calc R U P C 2
C1A C 0.1443(17) 0.990(2) 0.4371(9) 0.102(7) Uani 0.25 1 d DG U P C 2
H1A H 0.093962 0.997665 0.408322 0.123 Uiso 0.25 1 calc R U P C 2
C6A C 0.1570(19) 0.9085(18) 0.4898(10) 0.093(7) Uani 0.25 1 d DG U P C 2
H6A H 0.115278 0.861117 0.497087 0.112 Uiso 0.25 1 calc R U P C 2
C4A C 0.231(2) 0.8967(14) 0.5319(8) 0.092(7) Uani 0.25 1 d DG U P C 2
H4A H 0.239376 0.841243 0.567936 0.110 Uiso 0.25 1 calc R U P C 2
C2A C 0.2918(17) 0.9660(14) 0.5213(9) 0.078(6) Uani 0.25 1 d DG U P C 2
H2A H 0.342158 0.957919 0.550020 0.094 Uiso 0.25 1 calc R U P C 2
C8A C 0.342(2) 1.1230(18) 0.4553(13) 0.100(7) Uani 0.25 1 d D U P C 2
H8AA H 0.290605 1.192744 0.452168 0.150 Uiso 0.25 1 calc R U P C 2
H8AB H 0.390805 1.118175 0.415022 0.150 Uiso 0.25 1 calc R U P C 2
H8AC H 0.387269 1.108153 0.489842 0.150 Uiso 0.25 1 calc R U P C 2
C8B C 0.1704(14) 0.8948(13) 0.4577(9) 0.103(5) Uani 0.4 1 d D U P D 3
H8BA H 0.095760 0.942120 0.464319 0.154 Uiso 0.4 1 calc R U P D 3
H8BB H 0.180148 0.833897 0.492536 0.154 Uiso 0.4 1 calc R U P D 3
H8BC H 0.180190 0.873435 0.417161 0.154 Uiso 0.4 1 calc R U P D 3
C6B C 0.4069(15) 1.0507(13) 0.4490(8) 0.113(4) Uani 0.4 1 d D U P D 3
H6B H 0.455740 1.088802 0.449055 0.136 Uiso 0.4 1 calc R U P D 3
C4B C 0.4114(14) 0.9607(13) 0.4928(8) 0.122(4) Uani 0.4 1 d D U P D 3
H4B H 0.465204 0.935026 0.521875 0.147 Uiso 0.4 1 calc R U P D 3
C1B C 0.3319(13) 1.0871(12) 0.4043(7) 0.107(4) Uani 0.4 1 d D U P D 3
H1B H 0.333323 1.146024 0.371425 0.129 Uiso 0.4 1 calc R U P D 3
C2B C 0.3368(13) 0.9069(13) 0.4948(8) 0.112(4) Uani 0.4 1 d D U P D 3
H2B H 0.343316 0.841757 0.522862 0.134 Uiso 0.4 1 calc R U P D 3
C5B C 0.2551(13) 1.0352(11) 0.4091(7) 0.097(4) Uani 0.4 1 d D U P D 3
H5B H 0.202106 1.059746 0.379591 0.117 Uiso 0.4 1 calc R U P D 3
C3B C 0.2539(11) 0.9478(10) 0.4563(6) 0.089(3) Uani 0.4 1 d D U P D 3
C02X C 0.4723(10) 0.5842(8) 0.3125(6) 0.086(3) Uani 0.5 1 d D U P A 2
H02 H 0.496099 0.553522 0.274672 0.129 Uiso 0.5 1 calc R U P A 2
HC H 0.391288 0.604692 0.320774 0.129 Uiso 0.5 1 calc R U P A 2
HD H 0.503782 0.533498 0.349229 0.129 Uiso 0.5 1 calc R U P A 2
C7 C 0.5104(17) 0.6735(15) 0.3018(10) 0.062(4) Uani 0.5 1 d D U P A 2
C9 C 0.5974(15) 0.6819(17) 0.2557(9) 0.060(5) Uani 0.5 1 d D U P A 2
H9 H 0.627817 0.633032 0.229077 0.072 Uiso 0.5 1 calc R U P A 2
C0 C 0.6406(15) 0.7643(19) 0.2486(9) 0.048(4) Uani 0.5 1 d D U P A 2
H0 H 0.703695 0.769624 0.218783 0.057 Uiso 0.5 1 calc R U P A 2
C10 C 0.5892(18) 0.8398(17) 0.2865(11) 0.057(4) Uani 0.5 1 d D U P A 2
H10 H 0.613718 0.899199 0.278546 0.068 Uiso 0.5 1 calc R U P A 2
C12 C 0.4680(16) 0.7447(16) 0.3398(9) 0.067(5) Uani 0.5 1 d D U P A 2
H12 H 0.409158 0.735497 0.372160 0.080 Uiso 0.5 1 calc R U P A 2
C11 C 0.5047(18) 0.8287(17) 0.3343(11) 0.060(4) Uani 0.5 1 d . U P A 2
H11 H 0.473623 0.876041 0.361930 0.072 Uiso 0.5 1 calc R U P A 2
Al1 Al 0.79315(7) 0.68772(7) 0.29367(4) 0.0335(2) Uani 1 1 d D . . . .
F00V F 0.6920(10) 0.7592(9) 0.4228(6) 0.071(3) Uani 0.495(18) 1 d D U P A 2
C13 C 0.6967(11) 0.6590(10) 0.4266(5) 0.059(3) Uani 0.495(18) 1 d D U P A 2
C14 C 0.742(2) 0.6110(9) 0.3759(6) 0.051(3) Uani 0.495(18) 1 d D U P A 2
C15 C 0.7327(11) 0.5157(9) 0.3823(6) 0.058(3) Uani 0.495(18) 1 d D U P A 2
F00S F 0.7733(10) 0.4660(10) 0.3328(6) 0.062(2) Uani 0.495(18) 1 d D U P A 2
F01U F 0.6807(9) 0.3698(10) 0.4408(5) 0.093(3) Uani 0.495(18) 1 d D U P A 2
C16 C 0.6453(10) 0.5119(13) 0.4865(5) 0.069(3) Uani 0.495(18) 1 d D U P A 2
C17 C 0.6862(9) 0.4642(11) 0.4374(6) 0.066(3) Uani 0.495(18) 1 d D U P A 2
F02K F 0.5961(7) 0.4666(13) 0.5413(5) 0.109(4) Uani 0.495(18) 1 d D U P A 2
C18 C 0.6495(10) 0.6118(12) 0.4831(5) 0.072(3) Uani 0.495(18) 1 d D U P A 2
F02P F 0.6049(10) 0.6586(12) 0.5313(4) 0.110(4) Uani 0.495(18) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F002 C00W 1.356(3) . ?
F003 C00V 1.358(3) . ?
F004 C012 1.356(3) . ?
F005 C00Y 1.357(3) . ?
F006 C010 1.354(3) . ?
F007 C00X 1.350(3) . ?
F008 C015 1.348(4) . ?
F009 C018 1.348(3) . ?
F00A C016 1.338(3) . ?
F00B C01H 1.359(4) . ?
F00C C01N 1.357(4) . ?
F00D C01G 1.347(4) . ?
F00E C01E 1.351(3) . ?
F00F C028 1.356(5) . ?
F00G C01P 1.348(4) . ?
F00H C01M 1.342(4) . ?
F00I C01S 1.346(4) . ?
F00J C020 1.345(4) . ?
F00K C01R 1.343(3) . ?
F00L C01O 1.344(4) . ?
F00M C01Z 1.347(4) . ?
N00N C00T 1.368(3) . ?
N00N C014 1.376(4) . ?
N00N C017 1.451(3) . ?
N00O C00T 1.363(3) . ?
N00O C011 1.379(4) . ?
N00O C019 1.450(3) . ?
F00P C02M 1.350(6) . ?
F00Q C02N 1.325(6) . ?
F00R C02H 1.369(11) . ?
C00S C00X 1.400(4) . ?
C00S C012 1.384(4) . ?
C00S B02C 1.657(4) . ?
C00T Al1 2.038(3) . ?
F00U C02P 1.360(12) . ?
C00V C010 1.379(4) . ?
C00V C013 1.394(4) . ?
C00W C013 1.393(4) . ?
C00W C018 1.374(4) . ?
C00X C01E 1.375(4) . ?
C00Y C00Z 1.391(4) . ?
C00Y C01G 1.377(4) . ?
C00Z C015 1.387(4) . ?
C00Z B02C 1.661(4) . ?
C010 C016 1.368(4) . ?
C011 H011 0.9500 . ?
C011 C014 1.341(4) . ?
C012 C01O 1.386(4) . ?
C013 B02C 1.650(4) . ?
C014 H014 0.9500 . ?
C015 C01P 1.388(4) . ?
C016 C018 1.380(4) . ?
C017 C01A 1.402(4) . ?
C017 C01J 1.404(4) . ?
C019 C01F 1.403(4) . ?
C019 C01I 1.397(4) . ?
C01A C01K 1.522(4) . ?
C01A C01L 1.397(4) . ?
F01B C02R 1.347(5) . ?
F01C C02S 1.332(6) . ?
C01D C01H 1.381(4) . ?
C01D C01N 1.397(4) . ?
C01D B02C 1.650(4) . ?
C01E C01R 1.367(5) . ?
C01F C01U 1.515(5) . ?
C01F C029 1.399(4) . ?
C01G C01M 1.376(5) . ?
C01H C020 1.386(5) . ?
C01I C01V 1.516(5) . ?
C01I C01X 1.389(4) . ?
C01J C01W 1.397(4) . ?
C01J C01Y 1.514(4) . ?
C01K H01K 1.0000 . ?
C01K C02A 1.536(5) . ?
C01K C02D 1.529(4) . ?
C01L H01L 0.9500 . ?
C01L C01Q 1.384(5) . ?
C01M C01P 1.375(5) . ?
C01N C01S 1.367(5) . ?
C01O C01R 1.366(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.375(5) . ?
C01S C01Z 1.377(6) . ?
F01T C02T 1.353(12) . ?
C01U H01U 1.0000 . ?
C01U C02I 1.531(5) . ?
C01U C02K 1.521(5) . ?
C01V H01V 1.0000 . ?
C01V C02G 1.527(5) . ?
C01V C02Q 1.533(6) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C02F 1.389(6) . ?
C01Y H01Y 1.0000 . ?
C01Y C025 1.534(5) . ?
C01Y C02B 1.539(5) . ?
C01Z C020 1.370(6) . ?
C022 C02H 1.375(12) . ?
C022 C02P 1.390(11) . ?
C022 Al1 2.005(9) . ?
C023 C028 1.373(6) . ?
C023 C02M 1.392(6) . ?
C023 Al1 1.983(4) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C026 H026 0.9500 . ?
C026 C027 1.3900 . ?
C026 C02L 1.3900 . ?
C027 H027 0.9500 . ?
C027 C021 1.3900 . ?
C021 H021 0.9500 . ?
C021 C024 1.3900 . ?
C021 Al1 2.418(18) . ?
C024 H024 0.9500 . ?
C024 C02E 1.3900 . ?
C02E C02L 1.3900 . ?
C02E C02W 1.491(15) . ?
C02L H02L 0.9500 . ?
C028 C02N 1.393(5) . ?
C029 H029 0.9500 . ?
C029 C02F 1.377(6) . ?
C02A H02D 0.9800 . ?
C02A H02E 0.9800 . ?
C02A H02F 0.9800 . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?
C02D H02J 0.9800 . ?
C02D H02K 0.9800 . ?
C02D H02M 0.9800 . ?
C02F H02N 0.9500 . ?
C02G H02O 0.9800 . ?
C02G H02P 0.9800 . ?
C02G H02Q 0.9800 . ?
C02H C02T 1.389(10) . ?
C02I H02R 0.9800 . ?
C02I H02S 0.9800 . ?
C02I H02T 0.9800 . ?
F02J C02U 1.355(9) . ?
C02K H02U 0.9800 . ?
C02K H02V 0.9800 . ?
C02K H02W 0.9800 . ?
C02M C02S 1.383(6) . ?
C02N C02R 1.356(7) . ?
F02O C02V 1.313(11) . ?
C02P C02V 1.390(12) . ?
C02Q H02X 0.9800 . ?
C02Q H02Y 0.9800 . ?
C02Q H 0.9800 . ?
C02R C02S 1.380(8) . ?
C02T C02U 1.363(13) . ?
C02U C02V 1.396(14) . ?
C02W H02Z 0.9800 . ?
C02W HA 0.9800 . ?
C02W HB 0.9800 . ?
C1 H1 0.9500 . ?
C1 C5 1.3900 . ?
C1 C6 1.3900 . ?
C5 H5 0.9500 . ?
C5 C3 1.3900 . ?
C3 C2 1.3900 . ?
C3 C8 1.491(16) . ?
C2 H2 0.9500 . ?
C2 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C6 1.3900 . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3A C5A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A C8A 1.482(18) . ?
C5A H5A 0.9500 . ?
C5A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8B C3B 1.487(15) . ?
C6B H6B 0.9500 . ?
C6B C4B 1.368(13) . ?
C6B C1B 1.391(14) . ?
C4B H4B 0.9500 . ?
C4B C2B 1.392(13) . ?
C1B H1B 0.9500 . ?
C1B C5B 1.383(14) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.369(12) . ?
C5B H5B 0.9500 . ?
C5B C3B 1.388(12) . ?
C02X H02 0.9800 . ?
C02X HC 0.9800 . ?
C02X HD 0.9800 . ?
C02X C7 1.440(17) . ?
C7 C9 1.370(11) . ?
C7 C12 1.370(12) . ?
C9 H9 0.9500 . ?
C9 C0 1.401(12) . ?
C0 H0 0.9500 . ?
C0 C10 1.422(12) . ?
C0 Al1 2.19(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(16) . ?
C11 H11 0.9500 . ?
Al1 C14 1.961(9) . ?
F00V C13 1.367(13) . ?
C13 C14 1.378(11) . ?
C13 C18 1.376(11) . ?
C14 C15 1.350(13) . ?
C15 F00S 1.364(12) . ?
C15 C17 1.377(10) . ?
F01U C17 1.332(13) . ?
C16 C17 1.340(15) . ?
C16 F02K 1.351(10) . ?
C16 C18 1.402(15) . ?
C18 F02P 1.322(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00T N00N C014 111.0(2) . . ?
C00T N00N C017 127.7(2) . . ?
C014 N00N C017 121.2(2) . . ?
C00T N00O C011 111.3(2) . . ?
C00T N00O C019 127.0(2) . . ?
C011 N00O C019 121.6(2) . . ?
C00X C00S B02C 118.9(2) . . ?
C012 C00S C00X 112.5(2) . . ?
C012 C00S B02C 128.2(2) . . ?
N00N C00T Al1 134.21(19) . . ?
N00O C00T N00N 103.7(2) . . ?
N00O C00T Al1 121.92(18) . . ?
F003 C00V C010 115.1(2) . . ?
F003 C00V C013 120.8(2) . . ?
C010 C00V C013 124.1(3) . . ?
F002 C00W C013 118.9(2) . . ?
F002 C00W C018 115.8(2) . . ?
C018 C00W C013 125.3(3) . . ?
F007 C00X C00S 119.3(2) . . ?
F007 C00X C01E 116.3(2) . . ?
C01E C00X C00S 124.5(3) . . ?
F005 C00Y C00Z 119.2(2) . . ?
F005 C00Y C01G 115.6(3) . . ?
C01G C00Y C00Z 125.2(3) . . ?
C00Y C00Z B02C 118.8(2) . . ?
C015 C00Z C00Y 113.2(3) . . ?
C015 C00Z B02C 127.6(3) . . ?
F006 C010 C00V 120.1(2) . . ?
F006 C010 C016 119.4(2) . . ?
C016 C010 C00V 120.5(2) . . ?
N00O C011 H011 126.6 . . ?
C014 C011 N00O 106.8(2) . . ?
C014 C011 H011 126.6 . . ?
F004 C012 C00S 121.1(2) . . ?
F004 C012 C01O 114.2(3) . . ?
C00S C012 C01O 124.6(3) . . ?
C00V C013 B02C 127.8(2) . . ?
C00W C013 C00V 112.4(2) . . ?
C00W C013 B02C 119.6(2) . . ?
N00N C014 H014 126.4 . . ?
C011 C014 N00N 107.2(2) . . ?
C011 C014 H014 126.4 . . ?
F008 C015 C00Z 121.3(3) . . ?
F008 C015 C01P 114.9(3) . . ?
C00Z C015 C01P 123.7(3) . . ?
F00A C016 C010 121.4(3) . . ?
F00A C016 C018 120.2(3) . . ?
C010 C016 C018 118.4(3) . . ?
C01A C017 N00N 117.8(2) . . ?
C01A C017 C01J 123.9(3) . . ?
C01J C017 N00N 118.1(2) . . ?
F009 C018 C00W 120.9(2) . . ?
F009 C018 C016 119.9(2) . . ?
C00W C018 C016 119.2(3) . . ?
C01F C019 N00O 117.1(2) . . ?
C01I C019 N00O 118.9(3) . . ?
C01I C019 C01F 123.8(3) . . ?
C017 C01A C01K 122.4(2) . . ?
C01L C01A C017 116.3(3) . . ?
C01L C01A C01K 121.2(3) . . ?
C01H C01D C01N 113.6(3) . . ?
C01H C01D B02C 127.5(3) . . ?
C01N C01D B02C 118.7(3) . . ?
F00E C01E C00X 120.0(3) . . ?
F00E C01E C01R 120.2(3) . . ?
C01R C01E C00X 119.8(3) . . ?
C019 C01F C01U 122.5(3) . . ?
C029 C01F C019 116.3(3) . . ?
C029 C01F C01U 121.1(3) . . ?
F00D C01G C00Y 120.7(3) . . ?
F00D C01G C01M 120.5(3) . . ?
C01M C01G C00Y 118.8(3) . . ?
F00B C01H C01D 120.7(3) . . ?
F00B C01H C020 115.6(3) . . ?
C01D C01H C020 123.7(3) . . ?
C019 C01I C01V 122.3(3) . . ?
C01X C01I C019 117.3(3) . . ?
C01X C01I C01V 120.2(3) . . ?
C017 C01J C01Y 123.7(3) . . ?
C01W C01J C017 116.3(3) . . ?
C01W C01J C01Y 120.0(3) . . ?
C01A C01K H01K 107.8 . . ?
C01A C01K C02A 109.7(3) . . ?
C01A C01K C02D 114.1(3) . . ?
C02A C01K H01K 107.8 . . ?
C02D C01K H01K 107.8 . . ?
C02D C01K C02A 109.4(3) . . ?
C01A C01L H01L 119.4 . . ?
C01Q C01L C01A 121.2(3) . . ?
C01Q C01L H01L 119.4 . . ?
F00H C01M C01G 120.4(3) . . ?
F00H C01M C01P 120.5(3) . . ?
C01P C01M C01G 119.0(3) . . ?
F00C C01N C01D 118.8(3) . . ?
F00C C01N C01S 116.3(3) . . ?
C01S C01N C01D 124.9(3) . . ?
F00L C01O C012 120.3(3) . . ?
F00L C01O C01R 120.1(3) . . ?
C01R C01O C012 119.6(3) . . ?
F00G C01P C015 120.2(3) . . ?
F00G C01P C01M 119.8(3) . . ?
C01M C01P C015 120.0(3) . . ?
C01L C01Q H01Q 119.7 . . ?
C01W C01Q C01L 120.6(3) . . ?
C01W C01Q H01Q 119.7 . . ?
F00K C01R C01E 120.2(3) . . ?
F00K C01R C01O 120.9(3) . . ?
C01O C01R C01E 118.9(3) . . ?
F00I C01S C01N 121.3(4) . . ?
F00I C01S C01Z 120.1(3) . . ?
C01N C01S C01Z 118.6(3) . . ?
C01F C01U H01U 107.8 . . ?
C01F C01U C02I 113.4(3) . . ?
C01F C01U C02K 111.1(3) . . ?
C02I C01U H01U 107.8 . . ?
C02K C01U H01U 107.8 . . ?
C02K C01U C02I 108.6(3) . . ?
C01I C01V H01V 108.1 . . ?
C01I C01V C02G 113.4(3) . . ?
C01I C01V C02Q 109.1(3) . . ?
C02G C01V H01V 108.1 . . ?
C02G C01V C02Q 109.9(3) . . ?
C02Q C01V H01V 108.1 . . ?
C01J C01W H01W 119.3 . . ?
C01Q C01W C01J 121.4(3) . . ?
C01Q C01W H01W 119.3 . . ?
C01I C01X H01X 119.9 . . ?
C02F C01X C01I 120.2(3) . . ?
C02F C01X H01X 119.9 . . ?
C01J C01Y H01Y 108.0 . . ?
C01J C01Y C025 110.9(3) . . ?
C01J C01Y C02B 112.2(3) . . ?
C025 C01Y H01Y 108.0 . . ?
C025 C01Y C02B 109.7(3) . . ?
C02B C01Y H01Y 108.0 . . ?
F00M C01Z C01S 120.2(4) . . ?
F00M C01Z C020 120.0(4) . . ?
C020 C01Z C01S 119.8(3) . . ?
F00J C020 C01H 120.3(3) . . ?
F00J C020 C01Z 120.3(3) . . ?
C01Z C020 C01H 119.4(3) . . ?
C02H C022 C02P 112.2(8) . . ?
C02H C022 Al1 121.6(7) . . ?
C02P C022 Al1 126.1(8) . . ?
C028 C023 C02M 114.5(4) . . ?
C028 C023 Al1 124.1(3) . . ?
C02M C023 Al1 121.3(3) . . ?
C01Y C025 H02A 109.5 . . ?
C01Y C025 H02B 109.5 . . ?
C01Y C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C027 C026 H026 120.0 . . ?
C027 C026 C02L 120.0 . . ?
C02L C026 H026 120.0 . . ?
C026 C027 H027 120.0 . . ?
C021 C027 C026 120.0 . . ?
C021 C027 H027 120.0 . . ?
C027 C021 H021 120.0 . . ?
C027 C021 C024 120.0 . . ?
C027 C021 Al1 99.1(8) . . ?
C024 C021 H021 120.0 . . ?
C024 C021 Al1 91.3(7) . . ?
Al1 C021 H021 79.5 . . ?
C021 C024 H024 120.0 . . ?
C02E C024 C021 120.0 . . ?
C02E C024 H024 120.0 . . ?
C024 C02E C02W 120.1(9) . . ?
C02L C02E C024 120.0 . . ?
C02L C02E C02W 119.8(9) . . ?
C026 C02L H02L 120.0 . . ?
C02E C02L C026 120.0 . . ?
C02E C02L H02L 120.0 . . ?
F00F C028 C023 119.2(3) . . ?
F00F C028 C02N 116.2(4) . . ?
C023 C028 C02N 124.6(4) . . ?
C01F C029 H029 119.5 . . ?
C02F C029 C01F 120.9(3) . . ?
C02F C029 H029 119.5 . . ?
C01K C02A H02D 109.5 . . ?
C01K C02A H02E 109.5 . . ?
C01K C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C01Y C02B H02G 109.5 . . ?
C01Y C02B H02H 109.5 . . ?
C01Y C02B H02I 109.5 . . ?
H02G C02B H02H 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?
C00S B02C C00Z 101.1(2) . . ?
C013 B02C C00S 113.0(2) . . ?
C013 B02C C00Z 114.1(2) . . ?
C01D B02C C00S 113.8(2) . . ?
C01D B02C C00Z 113.0(2) . . ?
C01D B02C C013 102.3(2) . . ?
C01K C02D H02J 109.5 . . ?
C01K C02D H02K 109.5 . . ?
C01K C02D H02M 109.5 . . ?
H02J C02D H02K 109.5 . . ?
H02J C02D H02M 109.5 . . ?
H02K C02D H02M 109.5 . . ?
C01X C02F H02N 119.4 . . ?
C029 C02F C01X 121.3(3) . . ?
C029 C02F H02N 119.4 . . ?
C01V C02G H02O 109.5 . . ?
C01V C02G H02P 109.5 . . ?
C01V C02G H02Q 109.5 . . ?
H02O C02G H02P 109.5 . . ?
H02O C02G H02Q 109.5 . . ?
H02P C02G H02Q 109.5 . . ?
F00R C02H C022 119.8(8) . . ?
F00R C02H C02T 113.5(9) . . ?
C022 C02H C02T 126.7(9) . . ?
C01U C02I H02R 109.5 . . ?
C01U C02I H02S 109.5 . . ?
C01U C02I H02T 109.5 . . ?
H02R C02I H02S 109.5 . . ?
H02R C02I H02T 109.5 . . ?
H02S C02I H02T 109.5 . . ?
C01U C02K H02U 109.5 . . ?
C01U C02K H02V 109.5 . . ?
C01U C02K H02W 109.5 . . ?
H02U C02K H02V 109.5 . . ?
H02U C02K H02W 109.5 . . ?
H02V C02K H02W 109.5 . . ?
F00P C02M C023 119.3(4) . . ?
F00P C02M C02S 117.7(4) . . ?
C02S C02M C023 123.0(5) . . ?
F00Q C02N C028 121.6(5) . . ?
F00Q C02N C02R 120.4(4) . . ?
C02R C02N C028 118.0(5) . . ?
F00U C02P C022 118.2(8) . . ?
F00U C02P C02V 116.0(9) . . ?
C02V C02P C022 125.7(10) . . ?
C01V C02Q H02X 109.5 . . ?
C01V C02Q H02Y 109.5 . . ?
C01V C02Q H 109.5 . . ?
H02X C02Q H02Y 109.5 . . ?
H02X C02Q H 109.5 . . ?
H02Y C02Q H 109.5 . . ?
F01B C02R C02N 120.3(5) . . ?
F01B C02R C02S 118.8(5) . . ?
C02N C02R C02S 120.8(4) . . ?
F01C C02S C02M 120.1(5) . . ?
F01C C02S C02R 120.9(4) . . ?
C02R C02S C02M 119.0(4) . . ?
F01T C02T C02H 123.2(9) . . ?
F01T C02T C02U 119.8(8) . . ?
C02U C02T C02H 117.0(9) . . ?
F02J C02U C02T 121.5(11) . . ?
F02J C02U C02V 116.9(10) . . ?
C02T C02U C02V 121.6(8) . . ?
F02O C02V C02P 123.0(12) . . ?
F02O C02V C02U 120.3(10) . . ?
C02P C02V C02U 116.7(9) . . ?
C02E C02W H02Z 109.5 . . ?
C02E C02W HA 109.5 . . ?
C02E C02W HB 109.5 . . ?
H02Z C02W HA 109.5 . . ?
H02Z C02W HB 109.5 . . ?
HA C02W HB 109.5 . . ?
C5 C1 H1 120.0 . . ?
C5 C1 C6 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C5 H5 120.0 . . ?
C1 C5 C3 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C3 C8 117.2(11) . . ?
C2 C3 C5 120.0 . . ?
C2 C3 C8 122.7(11) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C4 120.0 . . ?
C4 C2 H2 120.0 . . ?
C2 C4 H4 120.0 . . ?
C6 C4 C2 120.0 . . ?
C6 C4 H4 120.0 . . ?
C1 C6 H6 120.0 . . ?
C4 C6 C1 120.0 . . ?
C4 C6 H6 120.0 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5A C3A C2A 120.0 . . ?
C5A C3A C8A 118.1(14) . . ?
C2A C3A C8A 121.9(14) . . ?
C3A C5A H5A 120.0 . . ?
C3A C5A C1A 120.0 . . ?
C1A C5A H5A 120.0 . . ?
C5A C1A H1A 120.0 . . ?
C6A C1A C5A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C1A C6A C4A 120.0 . . ?
C4A C6A H6A 120.0 . . ?
C6A C4A H4A 120.0 . . ?
C2A C4A C6A 120.0 . . ?
C2A C4A H4A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C2A C3A 120.0 . . ?
C4A C2A H2A 120.0 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
C4B C6B H6B 119.5 . . ?
C4B C6B C1B 120.9(13) . . ?
C1B C6B H6B 119.5 . . ?
C6B C4B H4B 120.1 . . ?
C6B C4B C2B 119.8(13) . . ?
C2B C4B H4B 120.1 . . ?
C6B C1B H1B 120.9 . . ?
C5B C1B C6B 118.2(12) . . ?
C5B C1B H1B 120.9 . . ?
C4B C2B H2B 120.0 . . ?
C3B C2B C4B 120.1(12) . . ?
C3B C2B H2B 120.0 . . ?
C1B C5B H5B 119.4 . . ?
C1B C5B C3B 121.2(12) . . ?
C3B C5B H5B 119.4 . . ?
C2B C3B C8B 122.2(11) . . ?
C2B C3B C5B 119.2(10) . . ?
C5B C3B C8B 118.2(11) . . ?
H02 C02X HC 109.5 . . ?
H02 C02X HD 109.5 . . ?
HC C02X HD 109.5 . . ?
C7 C02X H02 109.5 . . ?
C7 C02X HC 109.5 . . ?
C7 C02X HD 109.5 . . ?
C9 C7 C02X 118.3(13) . . ?
C9 C7 C12 119.8(10) . . ?
C12 C7 C02X 121.7(13) . . ?
C7 C9 H9 120.7 . . ?
C7 C9 C0 118.5(9) . . ?
C0 C9 H9 120.7 . . ?
C9 C0 H0 120.3 . . ?
C9 C0 C10 119.5(8) . . ?
C9 C0 Al1 101.8(11) . . ?
C10 C0 H0 120.3 . . ?
C10 C0 Al1 98.8(10) . . ?
Al1 C0 H0 69.2 . . ?
C0 C10 H10 119.3 . . ?
C11 C10 C0 121.5(11) . . ?
C11 C10 H10 119.3 . . ?
C7 C12 H12 117.7 . . ?
C7 C12 C11 124.6(10) . . ?
C11 C12 H12 117.7 . . ?
C10 C11 C12 115.8(11) . . ?
C10 C11 H11 122.1 . . ?
C12 C11 H11 122.1 . . ?
C00T Al1 C021 107.8(4) . . ?
C00T Al1 C0 110.1(5) . . ?
C022 Al1 C00T 111.9(5) . . ?
C022 Al1 C021 99.9(8) . . ?
C023 Al1 C00T 110.76(13) . . ?
C023 Al1 C022 118.4(4) . . ?
C023 Al1 C021 107.0(4) . . ?
C023 Al1 C0 103.1(6) . . ?
C14 Al1 C00T 116.7(4) . . ?
C14 Al1 C023 112.1(5) . . ?
C14 Al1 C0 103.0(9) . . ?
F00V C13 C14 121.5(9) . . ?
F00V C13 C18 115.5(9) . . ?
C18 C13 C14 122.9(11) . . ?
C13 C14 Al1 120.6(8) . . ?
C15 C14 Al1 121.6(8) . . ?
C15 C14 C13 116.9(9) . . ?
C14 C15 F00S 119.2(9) . . ?
C14 C15 C17 123.1(10) . . ?
F00S C15 C17 117.6(11) . . ?
C17 C16 F02K 121.5(13) . . ?
C17 C16 C18 121.8(8) . . ?
F02K C16 C18 116.7(11) . . ?
F01U C17 C15 120.1(11) . . ?
F01U C17 C16 121.4(9) . . ?
C16 C17 C15 118.6(10) . . ?
C13 C18 C16 116.7(9) . . ?
F02P C18 C13 122.6(12) . . ?
F02P C18 C16 120.6(9) . . ?

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
F002 C00W C013 C00V 178.2(2) . . . . ?
F002 C00W C013 B02C 3.2(4) . . . . ?
F002 C00W C018 F009 1.3(4) . . . . ?
F002 C00W C018 C016 -179.7(2) . . . . ?
F003 C00V C010 F006 0.4(4) . . . . ?
F003 C00V C010 C016 -179.6(2) . . . . ?
F003 C00V C013 C00W -178.3(2) . . . . ?
F003 C00V C013 B02C -3.8(4) . . . . ?
F004 C012 C01O F00L 0.9(5) . . . . ?
F004 C012 C01O C01R -179.5(3) . . . . ?
F005 C00Y C00Z C015 -178.6(2) . . . . ?
F005 C00Y C00Z B02C -5.4(4) . . . . ?
F005 C00Y C01G F00D -0.9(4) . . . . ?
F005 C00Y C01G C01M 179.0(3) . . . . ?
F006 C010 C016 F00A -0.5(4) . . . . ?
F006 C010 C016 C018 178.4(3) . . . . ?
F007 C00X C01E F00E -0.6(4) . . . . ?
F007 C00X C01E C01R -179.8(3) . . . . ?
F008 C015 C01P F00G 1.6(4) . . . . ?
F008 C015 C01P C01M -178.2(3) . . . . ?
F00A C016 C018 F009 -1.0(4) . . . . ?
F00A C016 C018 C00W 180.0(3) . . . . ?
F00B C01H C020 F00J -2.5(4) . . . . ?
F00B C01H C020 C01Z 178.4(3) . . . . ?
F00C C01N C01S F00I 0.1(4) . . . . ?
F00C C01N C01S C01Z 179.4(3) . . . . ?
F00D C01G C01M F00H 1.6(5) . . . . ?
F00D C01G C01M C01P 179.8(3) . . . . ?
F00E C01E C01R F00K -0.4(5) . . . . ?
F00E C01E C01R C01O 179.1(3) . . . . ?
F00F C028 C02N F00Q 1.0(5) . . . . ?
F00F C028 C02N C02R -177.7(4) . . . . ?
F00H C01M C01P F00G -1.6(5) . . . . ?
F00H C01M C01P C015 178.2(3) . . . . ?
F00I C01S C01Z F00M 1.5(5) . . . . ?
F00I C01S C01Z C020 -179.4(3) . . . . ?
F00L C01O C01R F00K 0.2(6) . . . . ?
F00L C01O C01R C01E -179.2(3) . . . . ?
F00M C01Z C020 F00J -0.8(5) . . . . ?
F00M C01Z C020 C01H 178.3(3) . . . . ?
N00N C017 C01A C01K 5.2(4) . . . . ?
N00N C017 C01A C01L -178.4(2) . . . . ?
N00N C017 C01J C01W 179.8(3) . . . . ?
N00N C017 C01J C01Y -3.0(4) . . . . ?
N00O C011 C014 N00N -0.4(3) . . . . ?
N00O C019 C01F C01U -2.0(4) . . . . ?
N00O C019 C01F C029 -178.5(3) . . . . ?
N00O C019 C01I C01V 3.1(4) . . . . ?
N00O C019 C01I C01X 178.4(3) . . . . ?
F00P C02M C02S F01C 1.5(7) . . . . ?
F00P C02M C02S C02R 179.8(4) . . . . ?
F00Q C02N C02R F01B 1.8(6) . . . . ?
F00Q C02N C02R C02S -180.0(4) . . . . ?
F00R C02H C02T F01T -0.7(15) . . . . ?
F00R C02H C02T C02U 177.7(10) . . . . ?
C00S C00X C01E F00E 179.8(3) . . . . ?
C00S C00X C01E C01R 0.6(5) . . . . ?
C00S C012 C01O F00L -179.0(3) . . . . ?
C00S C012 C01O C01R 0.5(5) . . . . ?
C00T N00N C014 C011 -0.2(3) . . . . ?
C00T N00N C017 C01A 73.0(4) . . . . ?
C00T N00N C017 C01J -111.7(3) . . . . ?
C00T N00O C011 C014 0.9(3) . . . . ?
C00T N00O C019 C01F -93.2(3) . . . . ?
C00T N00O C019 C01I 92.1(3) . . . . ?
F00U C02P C02V F02O 1.0(18) . . . . ?
F00U C02P C02V C02U -179.4(11) . . . . ?
C00V C010 C016 F00A 179.4(3) . . . . ?
C00V C010 C016 C018 -1.6(4) . . . . ?
C00V C013 B02C C00S 132.5(3) . . . . ?
C00V C013 B02C C00Z 17.7(4) . . . . ?
C00V C013 B02C C01D -104.7(3) . . . . ?
C00W C013 B02C C00S -53.4(3) . . . . ?
C00W C013 B02C C00Z -168.2(2) . . . . ?
C00W C013 B02C C01D 69.4(3) . . . . ?
C00X C00S C012 F004 178.5(3) . . . . ?
C00X C00S C012 C01O -1.5(4) . . . . ?
C00X C00S B02C C00Z -66.7(3) . . . . ?
C00X C00S B02C C013 170.8(2) . . . . ?
C00X C00S B02C C01D 54.7(3) . . . . ?
C00X C01E C01R F00K 178.8(3) . . . . ?
C00X C01E C01R C01O -1.8(5) . . . . ?
C00Y C00Z C015 F008 177.8(2) . . . . ?
C00Y C00Z C015 C01P -0.6(4) . . . . ?
C00Y C00Z B02C C00S -68.5(3) . . . . ?
C00Y C00Z B02C C013 53.2(3) . . . . ?
C00Y C00Z B02C C01D 169.5(2) . . . . ?
C00Y C01G C01M F00H -178.3(3) . . . . ?
C00Y C01G C01M C01P -0.1(5) . . . . ?
C00Z C00Y C01G F00D 179.9(3) . . . . ?
C00Z C00Y C01G C01M -0.3(5) . . . . ?
C00Z C015 C01P F00G -179.9(3) . . . . ?
C00Z C015 C01P C01M 0.3(5) . . . . ?
C010 C00V C013 C00W 2.4(4) . . . . ?
C010 C00V C013 B02C 176.8(3) . . . . ?
C010 C016 C018 F009 -179.9(3) . . . . ?
C010 C016 C018 C00W 1.0(4) . . . . ?
C011 N00O C00T N00N -1.0(3) . . . . ?
C011 N00O C00T Al1 174.84(19) . . . . ?
C011 N00O C019 C01F 81.7(3) . . . . ?
C011 N00O C019 C01I -93.0(3) . . . . ?
C012 C00S C00X F007 -178.6(3) . . . . ?
C012 C00S C00X C01E 0.9(4) . . . . ?
C012 C00S B02C C00Z 105.6(3) . . . . ?
C012 C00S B02C C013 -16.9(4) . . . . ?
C012 C00S B02C C01D -133.0(3) . . . . ?
C012 C01O C01R F00K -179.3(3) . . . . ?
C012 C01O C01R C01E 1.2(6) . . . . ?
C013 C00V C010 F006 179.7(3) . . . . ?
C013 C00V C010 C016 -0.2(4) . . . . ?
C013 C00W C018 F009 -177.5(3) . . . . ?
C013 C00W C018 C016 1.5(5) . . . . ?
C014 N00N C00T N00O 0.7(3) . . . . ?
C014 N00N C00T Al1 -174.4(2) . . . . ?
C014 N00N C017 C01A -104.0(3) . . . . ?
C014 N00N C017 C01J 71.4(3) . . . . ?
C015 C00Z B02C C00S 103.7(3) . . . . ?
C015 C00Z B02C C013 -134.7(3) . . . . ?
C015 C00Z B02C C01D -18.4(4) . . . . ?
C017 N00N C00T N00O -176.5(2) . . . . ?
C017 N00N C00T Al1 8.4(4) . . . . ?
C017 N00N C014 C011 177.3(2) . . . . ?
C017 C01A C01K C02A 78.7(3) . . . . ?
C017 C01A C01K C02D -158.2(3) . . . . ?
C017 C01A C01L C01Q -3.1(5) . . . . ?
C017 C01J C01W C01Q 0.4(5) . . . . ?
C017 C01J C01Y C025 -101.7(3) . . . . ?
C017 C01J C01Y C02B 135.3(3) . . . . ?
C018 C00W C013 C00V -3.0(4) . . . . ?
C018 C00W C013 B02C -178.0(3) . . . . ?
C019 N00O C00T N00N 174.3(2) . . . . ?
C019 N00O C00T Al1 -9.8(4) . . . . ?
C019 N00O C011 C014 -174.7(2) . . . . ?
C019 C01F C01U C02I 142.9(3) . . . . ?
C019 C01F C01U C02K -94.4(4) . . . . ?
C019 C01F C029 C02F 1.2(5) . . . . ?
C019 C01I C01V C02G -140.5(3) . . . . ?
C019 C01I C01V C02Q 96.6(4) . . . . ?
C019 C01I C01X C02F -1.1(5) . . . . ?
C01A C017 C01J C01W -5.2(4) . . . . ?
C01A C017 C01J C01Y 172.0(3) . . . . ?
C01A C01L C01Q C01W -1.3(5) . . . . ?
F01B C02R C02S F01C -3.0(7) . . . . ?
F01B C02R C02S C02M 178.7(4) . . . . ?
C01D C01H C020 F00J 178.1(3) . . . . ?
C01D C01H C020 C01Z -1.0(5) . . . . ?
C01D C01N C01S F00I -179.2(3) . . . . ?
C01D C01N C01S C01Z 0.1(5) . . . . ?
C01F C019 C01I C01V -171.2(3) . . . . ?
C01F C019 C01I C01X 4.1(5) . . . . ?
C01F C029 C02F C01X 1.6(6) . . . . ?
C01G C00Y C00Z C015 0.6(4) . . . . ?
C01G C00Y C00Z B02C 173.8(3) . . . . ?
C01G C01M C01P F00G -179.7(3) . . . . ?
C01G C01M C01P C015 0.1(5) . . . . ?
C01H C01D C01N F00C 179.0(2) . . . . ?
C01H C01D C01N C01S -1.8(4) . . . . ?
C01H C01D B02C C00S 17.3(4) . . . . ?
C01H C01D B02C C00Z 131.9(3) . . . . ?
C01H C01D B02C C013 -104.9(3) . . . . ?
C01I C019 C01F C01U 172.4(3) . . . . ?
C01I C019 C01F C029 -4.1(5) . . . . ?
C01I C01X C02F C029 -1.6(6) . . . . ?
C01J C017 C01A C01K -169.9(3) . . . . ?
C01J C017 C01A C01L 6.5(4) . . . . ?
C01K C01A C01L C01Q 173.4(3) . . . . ?
C01L C01A C01K C02A -97.5(3) . . . . ?
C01L C01A C01K C02D 25.6(4) . . . . ?
C01L C01Q C01W C01J 2.7(5) . . . . ?
C01N C01D C01H F00B -177.1(3) . . . . ?
C01N C01D C01H C020 2.2(4) . . . . ?
C01N C01D B02C C00S -168.1(2) . . . . ?
C01N C01D B02C C00Z -53.5(3) . . . . ?
C01N C01D B02C C013 69.7(3) . . . . ?
C01N C01S C01Z F00M -177.8(3) . . . . ?
C01N C01S C01Z C020 1.3(5) . . . . ?
C01S C01Z C020 F00J -180.0(3) . . . . ?
C01S C01Z C020 C01H -0.8(5) . . . . ?
F01T C02T C02U F02J -2.0(16) . . . . ?
F01T C02T C02U C02V 179.5(10) . . . . ?
C01U C01F C029 C02F -175.3(3) . . . . ?
C01V C01I C01X C02F 174.3(3) . . . . ?
C01W C01J C01Y C025 75.4(4) . . . . ?
C01W C01J C01Y C02B -47.6(4) . . . . ?
C01X C01I C01V C02G 44.3(4) . . . . ?
C01X C01I C01V C02Q -78.5(4) . . . . ?
C01Y C01J C01W C01Q -176.9(3) . . . . ?
C022 C02H C02T F01T 179.5(16) . . . . ?
C022 C02H C02T C02U -2(2) . . . . ?
C022 C02P C02V F02O 179.2(16) . . . . ?
C022 C02P C02V C02U -1(2) . . . . ?
C023 C028 C02N F00Q -179.2(4) . . . . ?
C023 C028 C02N C02R 2.2(6) . . . . ?
C023 C02M C02S F01C -178.6(4) . . . . ?
C023 C02M C02S C02R -0.2(7) . . . . ?
C026 C027 C021 C024 0.0 . . . . ?
C026 C027 C021 Al1 96.8(7) . . . . ?
C027 C026 C02L C02E 0.0 . . . . ?
C027 C021 C024 C02E 0.0 . . . . ?
C021 C024 C02E C02L 0.0 . . . . ?
C021 C024 C02E C02W -176.0(15) . . . . ?
C024 C02E C02L C026 0.0 . . . . ?
C02L C026 C027 C021 0.0 . . . . ?
C028 C023 C02M F00P -179.1(4) . . . . ?
C028 C023 C02M C02S 0.9(6) . . . . ?
C028 C02N C02R F01B -179.5(4) . . . . ?
C028 C02N C02R C02S -1.3(7) . . . . ?
C029 C01F C01U C02I -40.8(4) . . . . ?
C029 C01F C01U C02K 81.9(4) . . . . ?
B02C C00S C00X F007 -5.1(4) . . . . ?
B02C C00S C00X C01E 174.4(3) . . . . ?
B02C C00S C012 F004 5.8(5) . . . . ?
B02C C00S C012 C01O -174.2(3) . . . . ?
B02C C00Z C015 F008 5.4(4) . . . . ?
B02C C00Z C015 C01P -173.1(3) . . . . ?
B02C C01D C01H F00B -2.3(4) . . . . ?
B02C C01D C01H C020 177.0(3) . . . . ?
B02C C01D C01N F00C 3.7(4) . . . . ?
B02C C01D C01N C01S -177.1(3) . . . . ?
C02H C022 C02P F00U 178.5(15) . . . . ?
C02H C022 C02P C02V 0(3) . . . . ?
C02H C02T C02U F02J 179.6(10) . . . . ?
C02H C02T C02U C02V 1.0(16) . . . . ?
F02J C02U C02V F02O 1.5(16) . . . . ?
F02J C02U C02V C02P -178.1(11) . . . . ?
C02M C023 C028 F00F 177.9(3) . . . . ?
C02M C023 C028 C02N -1.9(6) . . . . ?
C02N C02R C02S F01C 178.7(4) . . . . ?
C02N C02R C02S C02M 0.4(7) . . . . ?
C02P C022 C02H F00R -178.4(14) . . . . ?
C02P C022 C02H C02T 1(3) . . . . ?
C02T C02U C02V F02O -179.9(11) . . . . ?
C02T C02U C02V C02P 0.5(16) . . . . ?
C02W C02E C02L C026 176.0(15) . . . . ?
C1 C5 C3 C2 0.0 . . . . ?
C1 C5 C3 C8 176.4(15) . . . . ?
C5 C1 C6 C4 0.0 . . . . ?
C5 C3 C2 C4 0.0 . . . . ?
C3 C2 C4 C6 0.0 . . . . ?
C2 C4 C6 C1 0.0 . . . . ?
C6 C1 C5 C3 0.0 . . . . ?
C8 C3 C2 C4 -176.2(16) . . . . ?
C3A C5A C1A C6A 0.0 . . . . ?
C5A C3A C2A C4A 0.0 . . . . ?
C5A C1A C6A C4A 0.0 . . . . ?
C1A C6A C4A C2A 0.0 . . . . ?
C6A C4A C2A C3A 0.0 . . . . ?
C2A C3A C5A C1A 0.0 . . . . ?
C8A C3A C5A C1A -180(2) . . . . ?
C8A C3A C2A C4A 180(2) . . . . ?
C6B C4B C2B C3B -5(3) . . . . ?
C6B C1B C5B C3B -1(3) . . . . ?
C4B C6B C1B C5B 6(3) . . . . ?
C4B C2B C3B C8B -178.4(19) . . . . ?
C4B C2B C3B C5B 9(3) . . . . ?
C1B C6B C4B C2B -3(3) . . . . ?
C1B C5B C3B C8B -178.8(18) . . . . ?
C1B C5B C3B C2B -6(3) . . . . ?
C02X C7 C9 C0 -174.9(18) . . . . ?
C02X C7 C12 C11 176.4(19) . . . . ?
C7 C9 C0 C10 -3.8(14) . . . . ?
C7 C9 C0 Al1 103.5(12) . . . . ?
C7 C12 C11 C10 0.6(16) . . . . ?
C9 C7 C12 C11 1.9(17) . . . . ?
C9 C0 C10 C11 6.5(14) . . . . ?
C0 C10 C11 C12 -4.8(14) . . . . ?
C12 C7 C9 C0 -0.2(15) . . . . ?
Al1 C022 C02H F00R 5(2) . . . . ?
Al1 C022 C02H C02T -175.7(12) . . . . ?
Al1 C022 C02P F00U -5(2) . . . . ?
Al1 C022 C02P C02V 177.3(14) . . . . ?
Al1 C023 C028 F00F -6.0(5) . . . . ?
Al1 C023 C028 C02N 174.2(3) . . . . ?
Al1 C023 C02M F00P 4.6(5) . . . . ?
Al1 C023 C02M C02S -175.3(4) . . . . ?
Al1 C021 C024 C02E -101.3(7) . . . . ?
Al1 C0 C10 C11 -102.5(12) . . . . ?
Al1 C14 C15 F00S 9(2) . . . . ?
Al1 C14 C15 C17 -172.9(12) . . . . ?
F00V C13 C14 Al1 -4(2) . . . . ?
F00V C13 C14 C15 -173.6(16) . . . . ?
F00V C13 C18 C16 175.1(12) . . . . ?
F00V C13 C18 F02P -1.7(18) . . . . ?
C13 C14 C15 F00S 178.2(15) . . . . ?
C13 C14 C15 C17 -3(3) . . . . ?
C14 C13 C18 C16 -2(2) . . . . ?
C14 C13 C18 F02P -179.1(16) . . . . ?
C14 C15 C17 F01U -179.3(16) . . . . ?
C14 C15 C17 C16 2(2) . . . . ?
F00S C15 C17 F01U -0.9(16) . . . . ?
F00S C15 C17 C16 -179.7(11) . . . . ?
C17 C16 C18 C13 0.7(17) . . . . ?
C17 C16 C18 F02P 177.5(12) . . . . ?
F02K C16 C17 C15 178.3(11) . . . . ?
F02K C16 C17 F01U -0.5(17) . . . . ?
F02K C16 C18 C13 -178.1(11) . . . . ?
F02K C16 C18 F02P -1.3(17) . . . . ?
C18 C13 C14 Al1 173.3(13) . . . . ?
C18 C13 C14 C15 4(3) . . . . ?
C18 C16 C17 C15 -0.5(17) . . . . ?
C18 C16 C17 F01U -179.2(11) . . . . ?

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

data_ju2
_database_code_depnum_ccdc_archive 'CCDC 2294596'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H41 Al F11 N2, B C24 F20, 0.75(C7 H8), 0.2(C6 H6)'
_chemical_formula_sum            'C75.45 H48.20 Al B F31 N2'
_chemical_formula_weight         1609.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2366(7)
_cell_length_b                   12.6216(4)
_cell_length_c                   30.5952(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.208(2)
_cell_angle_gamma                90
_cell_volume                     7023.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            159556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9126
_reflns_number_total             12386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         12386
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C14 \\sim C10 \\sim C13 \\sim C12 \\sim C11: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
3. Others
 Fixed Sof: C7(0.5) C3(0.5) H3(0.5) C6(0.5) H6(0.5) C5(0.5) H5(0.5) C1(0.5)
 H1A(0.5) C2(0.5) H2A(0.5) C8(0.25) H8(0.25) C9(0.25) H9(0.25) C10(0.25)
 C12(0.25) H12(0.25) C13(0.25) H13(0.25) C14(0.25) H14(0.25) C11(0.25)
 H11A(0.25) H11B(0.25) H11C(0.25) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C16(0.2)
 H16(0.2) C21(0.2) H21(0.2) C20(0.2) H20(0.2) C19(0.2) H19(0.2) C18(0.2)
 H18(0.2) C17(0.2) H17(0.2)
4.a Ternary CH refined with riding coordinates:
 C01W(H01W), C01Z(H01Z), C029(H029), C02F(H02J)
4.b Aromatic/amide H refined with riding coordinates:
 C01D(H01D), C01F(H01F), C022(H022), C024(H024), C026(H026), C02J(H02N),
 C02L(H02O), C02N(H02P), C02O(H02Q), C02Q(H02U), C02T(H02Z), C02U(H02),
 C02W(H2), C3(H3), C6(H6), C5(H5), C1(H1A), C2(H2A), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C16(H16), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17)
4.c Fitted hexagon refined as free rotating group:
 C7(C3,C6,C5,C1,C2), C8(C9,C10,C12,C13,C14), C16(C21,C20,C19,C18,C17)
4.d Idealised Me refined as rotating group:
 C02B(H02A,H02B,H02C), C02C(H02D,H02E,H02F), C02E(H02G,H02H,H02I), C02I(H02K,
 H02L,H02M), C02P(H02R,H02S,H02T), C02R(H02V,H02W,H02X), C02S(H02Y,H,HA),
 C02V(H1,HB,HC), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.72145(4) 0.11284(6) 0.64906(2) 0.03745(17) Uani 1 1 d . . . . .
F002 F 0.87580(8) 0.48828(11) 0.49666(5) 0.0407(3) Uani 1 1 d . . . . .
F003 F 0.86239(8) 0.84188(11) 0.44414(5) 0.0418(3) Uani 1 1 d . . . . .
F004 F 0.88149(8) 0.71205(12) 0.37183(5) 0.0421(3) Uani 1 1 d . . . . .
F005 F 0.76260(9) 0.58821(13) 0.53337(5) 0.0449(4) Uani 1 1 d . . . . .
F006 F 0.73472(8) 0.66591(13) 0.33877(5) 0.0445(4) Uani 1 1 d . . . . .
F007 F 0.73103(8) 0.78971(12) 0.48504(5) 0.0425(3) Uani 1 1 d . . . . .
F008 F 0.62650(9) 0.05542(13) 0.55916(5) 0.0466(4) Uani 1 1 d . . . . .
F009 F 0.79876(9) 0.37863(12) 0.42021(5) 0.0459(4) Uani 1 1 d . . . . .
F00A F 0.97789(9) 0.89090(12) 0.49694(6) 0.0488(4) Uani 1 1 d . . . . .
F00B F 0.98919(9) 0.54224(13) 0.55200(5) 0.0472(4) Uani 1 1 d . . . . .
F00C F 0.64007(9) 0.94484(13) 0.45760(6) 0.0514(4) Uani 1 1 d . . . . .
F00D F 1.04315(9) 0.74370(14) 0.55218(6) 0.0514(4) Uani 1 1 d . . . . .
F00E F 0.67714(9) 0.50499(14) 0.38699(5) 0.0500(4) Uani 1 1 d . . . . .
F00F F 0.97210(9) 0.61319(14) 0.32099(6) 0.0510(4) Uani 1 1 d . . . . .
F00G F 0.69095(9) 0.04332(14) 0.69905(5) 0.0506(4) Uani 1 1 d . . . . .
F00H F 0.65123(10) 0.47727(15) 0.56138(6) 0.0577(4) Uani 1 1 d . . . . .
F00I F 0.64013(10) 0.81691(17) 0.31311(6) 0.0603(5) Uani 1 1 d . . . . .
F00J F 0.88305(11) 0.28335(13) 0.36565(6) 0.0575(4) Uani 1 1 d . . . . .
F00K F 0.59221(10) 0.95971(15) 0.37096(6) 0.0608(5) Uani 1 1 d . . . . .
F00L F 0.97284(11) 0.39764(16) 0.31598(7) 0.0626(5) Uani 1 1 d . . . . .
F00M F 0.50604(10) 0.14669(17) 0.52139(6) 0.0627(5) Uani 1 1 d . . . . .
F00N F 0.56461(10) 0.40196(17) 0.41630(7) 0.0682(5) Uani 1 1 d . . . . .
F00O F 0.44281(10) 0.31307(16) 0.56027(8) 0.0658(5) Uani 1 1 d . . . . .
F00P F 0.54893(10) 0.38776(16) 0.50421(8) 0.0683(6) Uani 1 1 d . . . . .
F00Q F 0.75754(13) 0.32915(16) 0.61317(6) 0.0653(5) Uani 1 1 d . . . . .
F00R F 0.90964(12) 0.47625(16) 0.72710(8) 0.0711(6) Uani 1 1 d . . . . .
F00S F 0.82086(14) 0.13111(17) 0.74058(7) 0.0773(6) Uani 1 1 d . . . . .
N00T N 0.74712(11) -0.11485(16) 0.61734(6) 0.0330(4) Uani 1 1 d . . . . .
N00U N 0.81342(11) 0.00074(16) 0.58691(7) 0.0329(4) Uani 1 1 d . . . . .
F00V F 0.90084(15) 0.2957(2) 0.77381(8) 0.0862(7) Uani 1 1 d . . . . .
F00W F 0.83886(17) 0.49208(17) 0.64609(8) 0.0877(7) Uani 1 1 d . . . . .
F00X F 0.49937(14) 0.3829(2) 0.63871(10) 0.0960(9) Uani 1 1 d . . . . .
F00Y F 0.61880(13) 0.2885(2) 0.67846(8) 0.0879(8) Uani 1 1 d . . . . .
C00Z C 0.76485(12) -0.01013(19) 0.61780(7) 0.0312(5) Uani 1 1 d . . . . .
C010 C 0.89717(13) 0.59121(19) 0.49648(8) 0.0350(5) Uani 1 1 d . . . . .
C011 C 0.85966(13) 0.66235(19) 0.46870(8) 0.0330(5) Uani 1 1 d . . . . .
C012 C 0.83452(13) 0.5520(2) 0.39873(8) 0.0351(5) Uani 1 1 d . . . . .
C013 C 0.83851(14) 0.4421(2) 0.39534(8) 0.0376(5) Uani 1 1 d . . . . .
C014 C 0.89041(13) 0.76285(19) 0.47005(8) 0.0344(5) Uani 1 1 d . . . . .
C015 C 0.59632(14) 0.1358(2) 0.58077(9) 0.0397(5) Uani 1 1 d . . . . .
C016 C 0.74018(12) 0.7204(2) 0.41356(8) 0.0340(5) Uani 1 1 d . . . . .
C017 C 0.71191(13) 0.7949(2) 0.44144(8) 0.0356(5) Uani 1 1 d . . . . .
C018 C 0.95148(14) 0.7914(2) 0.49744(9) 0.0369(5) Uani 1 1 d . . . . .
C019 C 0.72742(13) 0.55077(19) 0.45827(9) 0.0355(5) Uani 1 1 d . . . . .
C01A C 0.95708(14) 0.6163(2) 0.52501(8) 0.0372(5) Uani 1 1 d . . . . .
C01B C 0.71626(14) 0.5415(2) 0.50228(9) 0.0386(5) Uani 1 1 d . . . . .
C01C C 0.85242(13) 0.09909(19) 0.57874(8) 0.0352(5) Uani 1 1 d . . . . .
C01D C 0.78319(14) -0.1670(2) 0.58597(9) 0.0390(5) Uani 1 1 d . . . . .
H01D H 0.779635 -0.240269 0.579086 0.047 Uiso 1 1 calc R U . . .
C01E C 0.98471(13) 0.7177(2) 0.52557(9) 0.0397(5) Uani 1 1 d . . . . .
C01F C 0.82472(15) -0.0945(2) 0.56668(9) 0.0394(5) Uani 1 1 d . . . . .
H01F H 0.855746 -0.106928 0.543597 0.047 Uiso 1 1 calc R U . . .
C01G C 0.88044(13) 0.6046(2) 0.37187(9) 0.0366(5) Uani 1 1 d . . . . .
C01H C 0.71364(14) 0.7324(2) 0.37029(8) 0.0372(5) Uani 1 1 d . . . . .
C01I C 0.92720(14) 0.5559(2) 0.34477(9) 0.0412(6) Uani 1 1 d . . . . .
C01J C 0.88302(16) 0.3902(2) 0.36759(9) 0.0432(6) Uani 1 1 d . . . . .
C01K C 0.62798(15) 0.1676(2) 0.62049(9) 0.0450(6) Uani 1 1 d . . . . .
C01L C 0.82688(14) 0.1630(2) 0.54378(9) 0.0385(5) Uani 1 1 d . . . . .
C01M C 0.66411(14) 0.8757(2) 0.42833(9) 0.0400(6) Uani 1 1 d . . . . .
C01N C 0.67334(14) 0.5012(2) 0.43084(10) 0.0414(6) Uani 1 1 d . . . . .
C01O C 0.70322(14) -0.1669(2) 0.64875(9) 0.0387(5) Uani 1 1 d . . . . .
C01P C 0.92807(15) 0.4467(2) 0.34220(9) 0.0459(6) Uani 1 1 d . . . . .
C01Q C 0.64041(15) 0.8831(2) 0.38490(10) 0.0457(6) Uani 1 1 d . . . . .
C01R C 0.65798(16) 0.4865(2) 0.51832(10) 0.0466(6) Uani 1 1 d . . . . .
C01S C 0.60614(15) 0.4403(2) 0.48931(11) 0.0499(7) Uani 1 1 d . . . . .
C01T C 0.78638(15) 0.2231(2) 0.67544(9) 0.0423(6) Uani 1 1 d . . . . .
C01U C 0.66485(15) 0.8110(2) 0.35584(9) 0.0452(6) Uani 1 1 d . . . . .
C01V C 0.53372(15) 0.1813(2) 0.56006(10) 0.0459(6) Uani 1 1 d . . . . .
C01W C 0.76675(15) 0.1278(2) 0.50968(9) 0.0429(6) Uani 1 1 d . . . . .
H01W H 0.740947 0.065601 0.521748 0.051 Uiso 1 1 calc R U . . .
C01X C 0.61432(15) 0.4471(2) 0.44525(11) 0.0497(7) Uani 1 1 d . . . . .
C01Y C 0.91452(14) 0.1234(2) 0.60684(9) 0.0421(6) Uani 1 1 d . . . . .
C01Z C 0.59697(15) -0.1791(2) 0.58953(9) 0.0429(6) Uani 1 1 d . . . . .
H01Z H 0.628155 -0.126687 0.574869 0.051 Uiso 1 1 calc R U . . .
C020 C 0.73735(17) -0.1887(2) 0.69037(9) 0.0474(6) Uani 1 1 d . . . . .
C021 C 0.63085(15) -0.1956(2) 0.63575(10) 0.0445(6) Uani 1 1 d . . . . .
C022 C 0.86258(17) 0.2593(2) 0.53871(10) 0.0473(6) Uani 1 1 d . . . . .
H022 H 0.846589 0.305135 0.515303 0.057 Uiso 1 1 calc R U . . .
C023 C 0.50179(15) 0.2656(2) 0.58003(11) 0.0505(7) Uani 1 1 d . . . . .
C024 C 0.94761(16) 0.2207(3) 0.60023(11) 0.0514(7) Uani 1 1 d . . . . .
H024 H 0.989430 0.240962 0.618677 0.062 Uiso 1 1 calc R U . . .
C025 C 0.79361(17) 0.3179(2) 0.65306(9) 0.0472(6) Uani 1 1 d . . . . .
C026 C 0.92094(17) 0.2886(2) 0.56737(11) 0.0532(7) Uani 1 1 d . . . . .
H026 H 0.943040 0.356145 0.564493 0.064 Uiso 1 1 calc R U . . .
C027 C 0.82378(17) 0.2198(2) 0.71621(10) 0.0503(7) Uani 1 1 d . . . . .
C028 C 0.62798(16) 0.0346(2) 0.72498(9) 0.0473(6) Uani 1 1 d . . . . .
C029 C 0.81830(17) -0.1648(3) 0.70227(10) 0.0507(7) Uani 1 1 d . . . . .
H029 H 0.831833 -0.103346 0.683866 0.061 Uiso 1 1 calc R U . . .
C02A C 0.87047(18) 0.3945(2) 0.71035(11) 0.0538(7) Uani 1 1 d . . . . .
C02B C 0.59804(17) -0.2822(3) 0.56367(11) 0.0541(7) Uani 1 1 d . . . . .
H02A H 0.648664 -0.308323 0.563754 0.081 Uiso 1 1 calc R U . . .
H02B H 0.578565 -0.269565 0.533413 0.081 Uiso 1 1 calc R U . . .
H02C H 0.567565 -0.335167 0.577213 0.081 Uiso 1 1 calc R U . . .
C02C C 0.80220(19) 0.0919(3) 0.46851(10) 0.0542(7) Uani 1 1 d . . . . .
H02D H 0.825718 0.152566 0.455270 0.081 Uiso 1 1 calc R U . . .
H02E H 0.764396 0.062471 0.447513 0.081 Uiso 1 1 calc R U . . .
H02F H 0.839228 0.037489 0.476300 0.081 Uiso 1 1 calc R U . . .
C02D C 0.8338(2) 0.4028(2) 0.66922(11) 0.0555(7) Uani 1 1 d . . . . .
C02E C 0.70953(18) 0.2148(3) 0.49885(11) 0.0562(8) Uani 1 1 d . . . . .
H02G H 0.693207 0.244389 0.526112 0.084 Uiso 1 1 calc R U . . .
H02H H 0.667295 0.184536 0.481516 0.084 Uiso 1 1 calc R U . . .
H02I H 0.731537 0.270997 0.482003 0.084 Uiso 1 1 calc R U . . .
C02F C 0.94865(16) 0.0443(3) 0.63977(11) 0.0551(8) Uani 1 1 d . . . . .
H02J H 0.908322 -0.000766 0.650161 0.066 Uiso 1 1 calc R U . . .
C02G C 0.59222(18) 0.2520(3) 0.63899(11) 0.0579(8) Uani 1 1 d . . . . .
B02H B 0.79050(14) 0.6214(2) 0.43481(9) 0.0324(5) Uani 1 1 d . . . . .
C02I C 0.51885(17) -0.1340(3) 0.58844(11) 0.0561(8) Uani 1 1 d . . . . .
H02K H 0.486757 -0.184413 0.602211 0.084 Uiso 1 1 calc R U . . .
H02L H 0.500291 -0.122122 0.557960 0.084 Uiso 1 1 calc R U . . .
H02M H 0.519521 -0.066754 0.604447 0.084 Uiso 1 1 calc R U . . .
C02J C 0.59108(18) -0.2452(3) 0.66748(12) 0.0598(8) Uani 1 1 d . . . . .
H02N H 0.541669 -0.266135 0.660158 0.072 Uiso 1 1 calc R U . . .
C02K C 0.86540(18) 0.3031(3) 0.73397(11) 0.0565(8) Uani 1 1 d . . . . .
C02L C 0.6942(2) -0.2370(3) 0.72050(11) 0.0617(9) Uani 1 1 d . . . . .
H02O H 0.714728 -0.251482 0.749323 0.074 Uiso 1 1 calc R U . . .
C02M C 0.53075(18) 0.3007(3) 0.61943(13) 0.0610(8) Uani 1 1 d . . . . .
C02N C 0.56008(19) 0.0233(3) 0.70323(11) 0.0591(8) Uani 1 1 d . . . . .
H02P H 0.553748 0.023266 0.672129 0.071 Uiso 1 1 calc R U . . .
C02O C 0.6222(2) -0.2640(3) 0.70893(12) 0.0698(10) Uani 1 1 d . . . . .
H02Q H 0.593634 -0.296142 0.730024 0.084 Uiso 1 1 calc R U . . .
C02P C 0.8341(2) -0.1323(4) 0.75000(12) 0.0703(10) Uani 1 1 d . . . . .
H02R H 0.798041 -0.079232 0.757765 0.105 Uiso 1 1 calc R U . . .
H02S H 0.883659 -0.102232 0.754057 0.105 Uiso 1 1 calc R U . . .
H02T H 0.830716 -0.194596 0.768876 0.105 Uiso 1 1 calc R U . . .
C02Q C 0.6424(2) 0.0365(4) 0.76881(11) 0.0684(10) Uani 1 1 d . . . . .
H02U H 0.690940 0.045075 0.781888 0.082 Uiso 1 1 calc R U . . .
C02R C 1.0018(2) -0.0276(3) 0.61746(15) 0.0776(11) Uani 1 1 d . . . . .
H02V H 0.976063 -0.061249 0.591842 0.116 Uiso 1 1 calc R U . . .
H02W H 1.020441 -0.082358 0.638103 0.116 Uiso 1 1 calc R U . . .
H02X H 1.042960 0.014507 0.608104 0.116 Uiso 1 1 calc R U . . .
C02S C 0.9887(2) 0.0972(4) 0.67998(13) 0.0769(11) Uani 1 1 d . . . . .
H02Y H 1.032763 0.133419 0.671154 0.115 Uiso 1 1 calc R U . . .
H H 1.002845 0.043138 0.701980 0.115 Uiso 1 1 calc R U . . .
HA H 0.955896 0.148830 0.692443 0.115 Uiso 1 1 calc R U . . .
C02T C 0.5014(2) 0.0120(3) 0.72878(12) 0.0686(10) Uani 1 1 d . . . . .
H02Z H 0.453068 0.003380 0.715408 0.082 Uiso 1 1 calc R U . . .
C02U C 0.5129(2) 0.0132(4) 0.77353(13) 0.0820(13) Uani 1 1 d . . . . .
H02 H 0.472213 0.005635 0.790947 0.098 Uiso 1 1 calc R U . . .
C02V C 0.8654(2) -0.2562(4) 0.69060(18) 0.0935(15) Uani 1 1 d . . . . .
H1 H 0.852436 -0.318958 0.707263 0.140 Uiso 1 1 calc R U . . .
HB H 0.917276 -0.238646 0.697746 0.140 Uiso 1 1 calc R U . . .
HC H 0.857455 -0.270955 0.659161 0.140 Uiso 1 1 calc R U . . .
C02W C 0.5824(2) 0.0250(5) 0.79374(13) 0.0932(16) Uani 1 1 d . . . . .
H2 H 0.589186 0.025428 0.824820 0.112 Uiso 1 1 calc R U . . .
C7 C 0.7490(5) 0.0373(7) 0.2981(3) 0.108(4) Uani 0.5 1 d G U P A 1
C3 C 0.6953(6) 0.0846(10) 0.2699(2) 0.096(4) Uani 0.5 1 d G U P A 1
H3 H 0.685141 0.057461 0.241164 0.115 Uiso 0.5 1 calc R U P A 1
C6 C 0.6565(6) 0.1715(10) 0.2839(4) 0.114(5) Uani 0.5 1 d G U P A 1
H6 H 0.619813 0.203838 0.264670 0.136 Uiso 0.5 1 calc R U P A 1
C5 C 0.6714(6) 0.2112(8) 0.3260(4) 0.157(9) Uani 0.5 1 d G U P A 1
H5 H 0.644900 0.270663 0.335532 0.189 Uiso 0.5 1 calc R U P A 1
C1 C 0.7251(7) 0.1640(9) 0.3541(3) 0.109(5) Uani 0.5 1 d G U P A 1
H1A H 0.735314 0.191112 0.382889 0.131 Uiso 0.5 1 calc R U P A 1
C2 C 0.7639(6) 0.0770(8) 0.3402(3) 0.114(8) Uani 0.5 1 d G U P A 1
H2A H 0.800643 0.044735 0.359384 0.136 Uiso 0.5 1 calc R U P A 1
C8 C 0.7293(17) 0.018(2) 0.2682(5) 0.102(3) Uani 0.25 1 d G U P A -1
H8 H 0.726130 -0.018211 0.240817 0.123 Uiso 0.25 1 calc R U P A -1
C9 C 0.6896(13) 0.110(2) 0.2732(7) 0.102(3) Uani 0.25 1 d G U P A -1
H9 H 0.659188 0.137695 0.249263 0.123 Uiso 0.25 1 calc R U P A -1
C10 C 0.6943(13) 0.1629(16) 0.3132(9) 0.103(3) Uani 0.25 1 d G U P A -1
C12 C 0.7387(17) 0.1229(16) 0.3482(6) 0.102(3) Uani 0.25 1 d G U P A -1
H12 H 0.741918 0.158865 0.375575 0.123 Uiso 0.25 1 calc R U P A -1
C13 C 0.7785(14) 0.0303(17) 0.3432(7) 0.102(3) Uani 0.25 1 d G U P A -1
H13 H 0.808861 0.002960 0.367131 0.123 Uiso 0.25 1 calc R U P A -1
C14 C 0.7738(14) -0.0223(14) 0.3032(8) 0.102(3) Uani 0.25 1 d G U P A -1
H14 H 0.800968 -0.085579 0.299752 0.123 Uiso 0.25 1 calc R U P A -1
C11 C 0.6513(17) 0.233(2) 0.3279(7) 0.103(3) Uani 0.25 1 d . U P A -1
H11A H 0.650727 0.295870 0.309151 0.154 Uiso 0.25 1 calc R U P A -1
H11B H 0.669038 0.252423 0.357871 0.154 Uiso 0.25 1 calc R U P A -1
H11C H 0.601504 0.203934 0.328006 0.154 Uiso 0.25 1 calc R U P A -1
C4 C 0.7821(9) -0.0447(17) 0.2863(6) 0.138(6) Uani 0.5 1 d . U P A 1
H4A H 0.746500 -0.094071 0.271941 0.207 Uiso 0.5 1 calc R U P A 1
H4B H 0.807050 -0.078861 0.312020 0.207 Uiso 0.5 1 calc R U P A 1
H4C H 0.818505 -0.024849 0.265690 0.207 Uiso 0.5 1 calc R U P A 1
C16 C 0.6829(13) 0.1423(18) 0.2851(10) 0.097(11) Uani 0.2 1 d G U P B 2
H16 H 0.646171 0.192073 0.275272 0.116 Uiso 0.2 1 calc R U P B 2
C21 C 0.7207(15) 0.1549(19) 0.3259(9) 0.115(11) Uani 0.2 1 d G U P B 2
H21 H 0.709817 0.213193 0.343951 0.137 Uiso 0.2 1 calc R U P B 2
C20 C 0.7743(13) 0.082(2) 0.3402(6) 0.084(12) Uani 0.2 1 d G U P B 2
H20 H 0.800173 0.090658 0.368132 0.101 Uiso 0.2 1 calc R U P B 2
C19 C 0.7902(10) -0.0032(17) 0.3138(7) 0.091(8) Uani 0.2 1 d G U P B 2
H19 H 0.826883 -0.052997 0.323635 0.109 Uiso 0.2 1 calc R U P B 2
C18 C 0.7524(12) -0.0158(13) 0.2730(7) 0.070(7) Uani 0.2 1 d G U P B 2
H18 H 0.763239 -0.074118 0.254956 0.085 Uiso 0.2 1 calc R U P B 2
C17 C 0.6987(13) 0.057(2) 0.2587(6) 0.116(12) Uani 0.2 1 d G U P B 2
H17 H 0.672883 0.048416 0.230773 0.139 Uiso 0.2 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 F00G 1.8826(18) . ?
Al01 C00Z 2.015(2) . ?
Al01 C01K 1.982(3) . ?
Al01 C01T 1.962(3) . ?
F002 C010 1.356(3) . ?
F003 C014 1.351(3) . ?
F004 C01G 1.357(3) . ?
F005 C01B 1.360(3) . ?
F006 C01H 1.355(3) . ?
F007 C017 1.355(3) . ?
F008 C015 1.350(3) . ?
F009 C013 1.352(3) . ?
F00A C018 1.345(3) . ?
F00B C01A 1.352(3) . ?
F00C C01M 1.347(3) . ?
F00D C01E 1.334(3) . ?
F00E C01N 1.349(3) . ?
F00F C01I 1.346(3) . ?
F00G C028 1.447(3) . ?
F00H C01R 1.337(3) . ?
F00I C01U 1.353(3) . ?
F00J C01J 1.350(3) . ?
F00K C01Q 1.354(3) . ?
F00L C01P 1.338(3) . ?
F00M C01V 1.325(4) . ?
F00N C01X 1.347(3) . ?
F00O C023 1.336(3) . ?
F00P C01S 1.344(3) . ?
F00Q C025 1.351(3) . ?
F00R C02A 1.336(4) . ?
F00S C027 1.348(4) . ?
N00T C00Z 1.361(3) . ?
N00T C01D 1.371(3) . ?
N00T C01O 1.452(3) . ?
N00U C00Z 1.349(3) . ?
N00U C01C 1.461(3) . ?
N00U C01F 1.374(3) . ?
F00V C02K 1.340(4) . ?
F00W C02D 1.338(4) . ?
F00X C02M 1.342(4) . ?
F00Y C02G 1.349(4) . ?
C010 C011 1.382(3) . ?
C010 C01A 1.384(3) . ?
C011 C014 1.386(3) . ?
C011 B02H 1.656(3) . ?
C012 C013 1.393(4) . ?
C012 C01G 1.385(4) . ?
C012 B02H 1.661(4) . ?
C013 C01J 1.382(4) . ?
C014 C018 1.391(3) . ?
C015 C01K 1.367(4) . ?
C015 C01V 1.389(4) . ?
C016 C017 1.394(4) . ?
C016 C01H 1.384(4) . ?
C016 B02H 1.656(4) . ?
C017 C01M 1.381(4) . ?
C018 C01E 1.377(4) . ?
C019 C01B 1.381(4) . ?
C019 C01N 1.395(4) . ?
C019 B02H 1.659(4) . ?
C01A C01E 1.375(4) . ?
C01B C01R 1.389(4) . ?
C01C C01L 1.392(4) . ?
C01C C01Y 1.405(4) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.351(4) . ?
C01F H01F 0.9500 . ?
C01G C01I 1.377(4) . ?
C01H C01U 1.383(4) . ?
C01I C01P 1.380(4) . ?
C01J C01P 1.371(4) . ?
C01K C02G 1.391(4) . ?
C01L C01W 1.523(4) . ?
C01L C022 1.393(4) . ?
C01M C01Q 1.370(4) . ?
C01N C01X 1.374(4) . ?
C01O C020 1.403(4) . ?
C01O C021 1.398(4) . ?
C01Q C01U 1.370(4) . ?
C01R C01S 1.378(5) . ?
C01S C01X 1.370(5) . ?
C01T C025 1.389(4) . ?
C01T C027 1.377(4) . ?
C01V C023 1.378(4) . ?
C01W H01W 1.0000 . ?
C01W C02C 1.526(4) . ?
C01W C02E 1.534(4) . ?
C01Y C024 1.390(4) . ?
C01Y C02F 1.519(4) . ?
C01Z H01Z 1.0000 . ?
C01Z C021 1.515(4) . ?
C01Z C02B 1.524(4) . ?
C01Z C02I 1.532(4) . ?
C020 C029 1.524(4) . ?
C020 C02L 1.395(4) . ?
C021 C02J 1.401(4) . ?
C022 H022 0.9500 . ?
C022 C026 1.379(5) . ?
C023 C02M 1.355(5) . ?
C024 H024 0.9500 . ?
C024 C026 1.382(5) . ?
C025 C02D 1.370(4) . ?
C026 H026 0.9500 . ?
C027 C02K 1.385(5) . ?
C028 C02N 1.370(5) . ?
C028 C02Q 1.348(4) . ?
C029 H029 1.0000 . ?
C029 C02P 1.524(5) . ?
C029 C02V 1.498(6) . ?
C02A C02D 1.385(5) . ?
C02A C02K 1.368(5) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02C H02D 0.9800 . ?
C02C H02E 0.9800 . ?
C02C H02F 0.9800 . ?
C02E H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02F H02J 1.0000 . ?
C02F C02R 1.525(5) . ?
C02F C02S 1.536(5) . ?
C02G C02M 1.376(5) . ?
C02I H02K 0.9800 . ?
C02I H02L 0.9800 . ?
C02I H02M 0.9800 . ?
C02J H02N 0.9500 . ?
C02J C02O 1.372(5) . ?
C02L H02O 0.9500 . ?
C02L C02O 1.377(5) . ?
C02N H02P 0.9500 . ?
C02N C02T 1.379(5) . ?
C02O H02Q 0.9500 . ?
C02P H02R 0.9800 . ?
C02P H02S 0.9800 . ?
C02P H02T 0.9800 . ?
C02Q H02U 0.9500 . ?
C02Q C02W 1.387(5) . ?
C02R H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02R H02X 0.9800 . ?
C02S H02Y 0.9800 . ?
C02S H 0.9800 . ?
C02S HA 0.9800 . ?
C02T H02Z 0.9500 . ?
C02T C02U 1.370(5) . ?
C02U H02 0.9500 . ?
C02U C02W 1.376(6) . ?
C02V H1 0.9800 . ?
C02V HB 0.9800 . ?
C02V HC 0.9800 . ?
C02W H2 0.9500 . ?
C7 C3 1.3900 . ?
C7 C2 1.3900 . ?
C7 C8 0.99(2) . ?
C7 C9 1.58(2) . ?
C7 C10 1.95(2) . ?
C7 C12 1.90(2) . ?
C7 C13 1.45(2) . ?
C7 C14 0.886(19) . ?
C7 C4 1.265(19) . ?
C3 H3 0.9500 . ?
C3 C6 1.3900 . ?
C3 C8 1.05(3) . ?
C3 C10 1.65(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C6 C9 1.05(3) . ?
C6 C10 1.10(3) . ?
C6 C11 1.56(3) . ?
C5 H5 0.9500 . ?
C5 C1 1.3900 . ?
C5 C10 0.85(2) . ?
C5 C12 1.76(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.3900 . ?
C1 C10 1.33(3) . ?
C1 C12 0.61(3) . ?
C1 C13 1.99(3) . ?
C1 C11 1.75(3) . ?
C2 H2A 0.9500 . ?
C2 C10 1.82(2) . ?
C2 C12 0.79(3) . ?
C2 C13 0.65(2) . ?
C2 C14 1.71(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C8 C14 1.3900 . ?
C8 C4 1.33(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 C12 1.3900 . ?
C10 C11 1.28(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C13 C4 1.99(3) . ?
C14 H14 0.9500 . ?
C14 C4 0.62(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F00G Al01 C00Z 100.16(9) . . ?
F00G Al01 C01K 103.00(11) . . ?
F00G Al01 C01T 101.63(11) . . ?
C01K Al01 C00Z 114.48(11) . . ?
C01T Al01 C00Z 119.69(11) . . ?
C01T Al01 C01K 114.05(12) . . ?
C028 F00G Al01 140.75(17) . . ?
C00Z N00T C01D 110.3(2) . . ?
C00Z N00T C01O 125.1(2) . . ?
C01D N00T C01O 124.2(2) . . ?
C00Z N00U C01C 124.0(2) . . ?
C00Z N00U C01F 110.8(2) . . ?
C01F N00U C01C 125.1(2) . . ?
N00T C00Z Al01 130.67(18) . . ?
N00U C00Z Al01 123.72(17) . . ?
N00U C00Z N00T 105.0(2) . . ?
F002 C010 C011 119.7(2) . . ?
F002 C010 C01A 115.5(2) . . ?
C011 C010 C01A 124.8(2) . . ?
C010 C011 C014 113.3(2) . . ?
C010 C011 B02H 120.1(2) . . ?
C014 C011 B02H 126.3(2) . . ?
C013 C012 B02H 127.2(2) . . ?
C01G C012 C013 113.3(2) . . ?
C01G C012 B02H 119.0(2) . . ?
F009 C013 C012 121.0(2) . . ?
F009 C013 C01J 115.4(2) . . ?
C01J C013 C012 123.6(3) . . ?
F003 C014 C011 121.6(2) . . ?
F003 C014 C018 114.4(2) . . ?
C011 C014 C018 124.0(2) . . ?
F008 C015 C01K 119.7(2) . . ?
F008 C015 C01V 116.0(2) . . ?
C01K C015 C01V 124.3(3) . . ?
C017 C016 B02H 119.2(2) . . ?
C01H C016 C017 113.1(2) . . ?
C01H C016 B02H 127.1(2) . . ?
F007 C017 C016 119.3(2) . . ?
F007 C017 C01M 115.7(2) . . ?
C01M C017 C016 125.0(2) . . ?
F00A C018 C014 120.4(2) . . ?
F00A C018 C01E 119.7(2) . . ?
C01E C018 C014 119.8(2) . . ?
C01B C019 C01N 113.6(2) . . ?
C01B C019 B02H 128.6(2) . . ?
C01N C019 B02H 117.6(2) . . ?
F00B C01A C010 120.9(2) . . ?
F00B C01A C01E 119.6(2) . . ?
C01E C01A C010 119.5(2) . . ?
F005 C01B C019 121.1(2) . . ?
F005 C01B C01R 115.0(2) . . ?
C019 C01B C01R 123.9(3) . . ?
C01L C01C N00U 118.9(2) . . ?
C01L C01C C01Y 123.6(2) . . ?
C01Y C01C N00U 117.5(2) . . ?
N00T C01D H01D 126.5 . . ?
C01F C01D N00T 107.1(2) . . ?
C01F C01D H01D 126.4 . . ?
F00D C01E C018 120.7(2) . . ?
F00D C01E C01A 120.8(2) . . ?
C01A C01E C018 118.5(2) . . ?
N00U C01F H01F 126.6 . . ?
C01D C01F N00U 106.8(2) . . ?
C01D C01F H01F 126.6 . . ?
F004 C01G C012 119.3(2) . . ?
F004 C01G C01I 115.9(2) . . ?
C01I C01G C012 124.9(2) . . ?
F006 C01H C016 121.0(2) . . ?
F006 C01H C01U 115.2(2) . . ?
C01U C01H C016 123.8(2) . . ?
F00F C01I C01G 120.9(2) . . ?
F00F C01I C01P 119.7(2) . . ?
C01G C01I C01P 119.4(3) . . ?
F00J C01J C013 120.2(3) . . ?
F00J C01J C01P 119.5(2) . . ?
C01P C01J C013 120.3(3) . . ?
C015 C01K Al01 125.7(2) . . ?
C015 C01K C02G 114.0(3) . . ?
C02G C01K Al01 120.1(2) . . ?
C01C C01L C01W 122.7(2) . . ?
C01C C01L C022 117.3(3) . . ?
C022 C01L C01W 119.8(2) . . ?
F00C C01M C017 121.0(2) . . ?
F00C C01M C01Q 120.3(2) . . ?
C01Q C01M C017 118.7(2) . . ?
F00E C01N C019 119.8(2) . . ?
F00E C01N C01X 115.8(2) . . ?
C01X C01N C019 124.4(3) . . ?
C020 C01O N00T 117.4(2) . . ?
C021 C01O N00T 118.9(2) . . ?
C021 C01O C020 123.7(3) . . ?
F00L C01P C01I 120.4(3) . . ?
F00L C01P C01J 121.1(3) . . ?
C01J C01P C01I 118.5(2) . . ?
F00K C01Q C01M 120.4(3) . . ?
F00K C01Q C01U 120.3(3) . . ?
C01M C01Q C01U 119.3(2) . . ?
F00H C01R C01B 121.3(3) . . ?
F00H C01R C01S 119.3(3) . . ?
C01S C01R C01B 119.4(3) . . ?
F00P C01S C01R 120.2(3) . . ?
F00P C01S C01X 120.6(3) . . ?
C01X C01S C01R 119.2(3) . . ?
C025 C01T Al01 118.9(2) . . ?
C027 C01T Al01 126.5(2) . . ?
C027 C01T C025 114.5(3) . . ?
F00I C01U C01H 120.6(3) . . ?
F00I C01U C01Q 119.3(2) . . ?
C01Q C01U C01H 120.1(3) . . ?
F00M C01V C015 121.2(3) . . ?
F00M C01V C023 120.3(3) . . ?
C023 C01V C015 118.5(3) . . ?
C01L C01W H01W 108.1 . . ?
C01L C01W C02C 109.0(2) . . ?
C01L C01W C02E 112.6(2) . . ?
C02C C01W H01W 108.1 . . ?
C02C C01W C02E 110.9(3) . . ?
C02E C01W H01W 108.1 . . ?
F00N C01X C01N 120.3(3) . . ?
F00N C01X C01S 120.3(3) . . ?
C01S C01X C01N 119.4(3) . . ?
C01C C01Y C02F 122.4(2) . . ?
C024 C01Y C01C 116.3(3) . . ?
C024 C01Y C02F 121.1(3) . . ?
C021 C01Z H01Z 107.6 . . ?
C021 C01Z C02B 110.3(2) . . ?
C021 C01Z C02I 112.7(2) . . ?
C02B C01Z H01Z 107.6 . . ?
C02B C01Z C02I 110.7(2) . . ?
C02I C01Z H01Z 107.6 . . ?
C01O C020 C029 122.4(3) . . ?
C02L C020 C01O 116.8(3) . . ?
C02L C020 C029 120.8(3) . . ?
C01O C021 C01Z 122.8(2) . . ?
C01O C021 C02J 116.4(3) . . ?
C02J C021 C01Z 120.8(3) . . ?
C01L C022 H022 119.7 . . ?
C026 C022 C01L 120.6(3) . . ?
C026 C022 H022 119.7 . . ?
F00O C023 C01V 119.9(3) . . ?
F00O C023 C02M 120.3(3) . . ?
C02M C023 C01V 119.8(3) . . ?
C01Y C024 H024 119.3 . . ?
C026 C024 C01Y 121.4(3) . . ?
C026 C024 H024 119.3 . . ?
F00Q C025 C01T 118.6(3) . . ?
F00Q C025 C02D 117.1(3) . . ?
C02D C025 C01T 124.3(3) . . ?
C022 C026 C024 120.7(3) . . ?
C022 C026 H026 119.7 . . ?
C024 C026 H026 119.7 . . ?
F00S C027 C01T 119.3(3) . . ?
F00S C027 C02K 117.2(3) . . ?
C01T C027 C02K 123.5(3) . . ?
C02N C028 F00G 117.9(3) . . ?
C02Q C028 F00G 116.0(3) . . ?
C02Q C028 C02N 126.1(3) . . ?
C020 C029 H029 107.1 . . ?
C02P C029 C020 113.2(3) . . ?
C02P C029 H029 107.1 . . ?
C02V C029 C020 110.7(3) . . ?
C02V C029 H029 107.1 . . ?
C02V C029 C02P 111.4(3) . . ?
F00R C02A C02D 119.9(3) . . ?
F00R C02A C02K 120.2(3) . . ?
C02K C02A C02D 119.8(3) . . ?
C01Z C02B H02A 109.5 . . ?
C01Z C02B H02B 109.5 . . ?
C01Z C02B H02C 109.5 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C01W C02C H02D 109.5 . . ?
C01W C02C H02E 109.5 . . ?
C01W C02C H02F 109.5 . . ?
H02D C02C H02E 109.5 . . ?
H02D C02C H02F 109.5 . . ?
H02E C02C H02F 109.5 . . ?
F00W C02D C025 121.6(3) . . ?
F00W C02D C02A 119.8(3) . . ?
C025 C02D C02A 118.6(3) . . ?
C01W C02E H02G 109.5 . . ?
C01W C02E H02H 109.5 . . ?
C01W C02E H02I 109.5 . . ?
H02G C02E H02H 109.5 . . ?
H02G C02E H02I 109.5 . . ?
H02H C02E H02I 109.5 . . ?
C01Y C02F H02J 108.0 . . ?
C01Y C02F C02R 109.7(3) . . ?
C01Y C02F C02S 113.1(3) . . ?
C02R C02F H02J 108.0 . . ?
C02R C02F C02S 109.7(3) . . ?
C02S C02F H02J 108.0 . . ?
F00Y C02G C01K 118.6(3) . . ?
F00Y C02G C02M 117.6(3) . . ?
C02M C02G C01K 123.8(3) . . ?
C011 B02H C012 101.40(18) . . ?
C011 B02H C019 114.7(2) . . ?
C016 B02H C011 112.62(19) . . ?
C016 B02H C012 114.7(2) . . ?
C016 B02H C019 101.16(18) . . ?
C019 B02H C012 112.9(2) . . ?
C01Z C02I H02K 109.5 . . ?
C01Z C02I H02L 109.5 . . ?
C01Z C02I H02M 109.5 . . ?
H02K C02I H02L 109.5 . . ?
H02K C02I H02M 109.5 . . ?
H02L C02I H02M 109.5 . . ?
C021 C02J H02N 119.4 . . ?
C02O C02J C021 121.2(3) . . ?
C02O C02J H02N 119.4 . . ?
F00V C02K C027 121.2(3) . . ?
F00V C02K C02A 119.5(3) . . ?
C02A C02K C027 119.3(3) . . ?
C020 C02L H02O 119.6 . . ?
C02O C02L C020 120.7(3) . . ?
C02O C02L H02O 119.6 . . ?
F00X C02M C023 119.5(3) . . ?
F00X C02M C02G 120.9(3) . . ?
C023 C02M C02G 119.5(3) . . ?
C028 C02N H02P 121.7 . . ?
C028 C02N C02T 116.6(3) . . ?
C02T C02N H02P 121.7 . . ?
C02J C02O C02L 121.1(3) . . ?
C02J C02O H02Q 119.4 . . ?
C02L C02O H02Q 119.4 . . ?
C029 C02P H02R 109.5 . . ?
C029 C02P H02S 109.5 . . ?
C029 C02P H02T 109.5 . . ?
H02R C02P H02S 109.5 . . ?
H02R C02P H02T 109.5 . . ?
H02S C02P H02T 109.5 . . ?
C028 C02Q H02U 121.9 . . ?
C028 C02Q C02W 116.1(3) . . ?
C02W C02Q H02U 121.9 . . ?
C02F C02R H02V 109.5 . . ?
C02F C02R H02W 109.5 . . ?
C02F C02R H02X 109.5 . . ?
H02V C02R H02W 109.5 . . ?
H02V C02R H02X 109.5 . . ?
H02W C02R H02X 109.5 . . ?
C02F C02S H02Y 109.5 . . ?
C02F C02S H 109.5 . . ?
C02F C02S HA 109.5 . . ?
H02Y C02S H 109.5 . . ?
H02Y C02S HA 109.5 . . ?
H C02S HA 109.5 . . ?
C02N C02T H02Z 120.1 . . ?
C02U C02T C02N 119.8(3) . . ?
C02U C02T H02Z 120.1 . . ?
C02T C02U H02 119.4 . . ?
C02T C02U C02W 121.3(4) . . ?
C02W C02U H02 119.4 . . ?
C029 C02V H1 109.5 . . ?
C029 C02V HB 109.5 . . ?
C029 C02V HC 109.5 . . ?
H1 C02V HB 109.5 . . ?
H1 C02V HC 109.5 . . ?
HB C02V HC 109.5 . . ?
C02Q C02W H2 119.9 . . ?
C02U C02W C02Q 120.1(4) . . ?
C02U C02W H2 119.9 . . ?
C3 C7 C2 120.0 . . ?
C3 C7 C9 11.9(11) . . ?
C3 C7 C10 56.5(9) . . ?
C3 C7 C12 98.6(10) . . ?
C3 C7 C13 144.3(13) . . ?
C2 C7 C9 108.5(12) . . ?
C2 C7 C10 63.6(9) . . ?
C2 C7 C12 21.5(10) . . ?
C2 C7 C13 26.4(11) . . ?
C8 C7 C3 48.9(18) . . ?
C8 C7 C2 168.5(19) . . ?
C8 C7 C9 60.6(10) . . ?
C8 C7 C10 105.4(15) . . ?
C8 C7 C12 147.1(18) . . ?
C8 C7 C13 162.0(17) . . ?
C8 C7 C4 71(2) . . ?
C9 C7 C10 44.9(5) . . ?
C9 C7 C12 87.3(10) . . ?
C12 C7 C10 42.4(5) . . ?
C13 C7 C9 133.7(15) . . ?
C13 C7 C10 89.1(10) . . ?
C13 C7 C12 46.8(6) . . ?
C14 C7 C3 143(2) . . ?
C14 C7 C2 94.6(19) . . ?
C14 C7 C8 95.6(18) . . ?
C14 C7 C9 155(2) . . ?
C14 C7 C10 156.0(19) . . ?
C14 C7 C12 114.9(16) . . ?
C14 C7 C13 68.3(12) . . ?
C14 C7 C4 26.7(18) . . ?
C4 C7 C3 120.3(12) . . ?
C4 C7 C2 119.6(12) . . ?
C4 C7 C9 131.8(16) . . ?
C4 C7 C10 176.7(15) . . ?
C4 C7 C12 140.8(14) . . ?
C4 C7 C13 94.1(14) . . ?
C7 C3 H3 120.0 . . ?
C7 C3 C6 120.0 . . ?
C7 C3 C10 79.0(9) . . ?
C6 C3 H3 120.0 . . ?
C6 C3 C10 41.0(9) . . ?
C8 C3 C7 45.2(12) . . ?
C8 C3 H3 74.9 . . ?
C8 C3 C6 164.9(11) . . ?
C8 C3 C10 124.2(14) . . ?
C10 C3 H3 160.8 . . ?
C3 C6 H6 120.0 . . ?
C3 C6 C11 136.1(13) . . ?
C5 C6 C3 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C11 16.8(13) . . ?
C9 C6 C3 4.9(17) . . ?
C9 C6 H6 121.2 . . ?
C9 C6 C5 118.5(11) . . ?
C9 C6 C10 80.9(13) . . ?
C9 C6 C11 135.1(18) . . ?
C10 C6 C3 82.5(12) . . ?
C10 C6 H6 157.2 . . ?
C10 C6 C5 37.7(12) . . ?
C10 C6 C11 54.4(16) . . ?
C11 C6 H6 103.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C1 120.0 . . ?
C6 C5 C12 102.3(6) . . ?
C1 C5 H5 120.0 . . ?
C1 C5 C12 17.8(6) . . ?
C10 C5 C6 52(2) . . ?
C10 C5 H5 170.3 . . ?
C10 C5 C1 68(2) . . ?
C10 C5 C12 51.0(19) . . ?
C12 C5 H5 137.6 . . ?
C5 C1 H1A 120.0 . . ?
C5 C1 C2 120.0 . . ?
C5 C1 C13 126.3(6) . . ?
C5 C1 C11 10.9(12) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 C13 8.8(8) . . ?
C2 C1 C11 130.1(11) . . ?
C10 C1 C5 36.3(9) . . ?
C10 C1 H1A 155.9 . . ?
C10 C1 C2 83.9(9) . . ?
C10 C1 C13 90.7(11) . . ?
C10 C1 C11 46.9(13) . . ?
C12 C1 C5 118(2) . . ?
C12 C1 H1A 121.8 . . ?
C12 C1 C2 7(3) . . ?
C12 C1 C10 82(3) . . ?
C12 C1 C13 8(2) . . ?
C12 C1 C11 127(3) . . ?
C13 C1 H1A 113.4 . . ?
C11 C1 H1A 109.7 . . ?
C11 C1 C13 135.7(12) . . ?
C7 C2 H2A 120.0 . . ?
C7 C2 C10 73.3(9) . . ?
C7 C2 C14 31.1(8) . . ?
C1 C2 C7 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C10 46.8(9) . . ?
C1 C2 C14 149.8(9) . . ?
C10 C2 H2A 166.5 . . ?
C12 C2 C7 118.3(18) . . ?
C12 C2 C1 5(2) . . ?
C12 C2 H2A 121.4 . . ?
C12 C2 C10 45.7(11) . . ?
C12 C2 C14 147(2) . . ?
C13 C2 C7 82(2) . . ?
C13 C2 C1 152(3) . . ?
C13 C2 H2A 42.3 . . ?
C13 C2 C10 150(3) . . ?
C13 C2 C12 149(4) . . ?
C13 C2 C14 50.8(17) . . ?
C14 C2 H2A 89.5 . . ?
C14 C2 C10 104.0(9) . . ?
C7 C8 C3 85.8(18) . . ?
C7 C8 H8 158.2 . . ?
C7 C8 C9 81.1(12) . . ?
C7 C8 C14 39.4(11) . . ?
C7 C8 C4 64.0(16) . . ?
C3 C8 H8 115.5 . . ?
C3 C8 C9 5.4(13) . . ?
C3 C8 C14 124.4(11) . . ?
C3 C8 C4 149.8(19) . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C14 120.0 . . ?
C14 C8 H8 120.0 . . ?
C4 C8 H8 94.5 . . ?
C4 C8 C9 144.9(13) . . ?
C4 C8 C14 26.2(12) . . ?
C7 C9 H9 157.9 . . ?
C6 C9 C7 132(2) . . ?
C6 C9 C8 166.4(18) . . ?
C6 C9 H9 69.9 . . ?
C6 C9 C10 51.1(19) . . ?
C8 C9 C7 38.3(8) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 C7 81.8(8) . . ?
C10 C9 H9 120.0 . . ?
C3 C10 C7 44.5(6) . . ?
C3 C10 C2 87.6(9) . . ?
C6 C10 C7 100.9(18) . . ?
C6 C10 C3 56.4(13) . . ?
C6 C10 C1 165(2) . . ?
C6 C10 C2 144(2) . . ?
C6 C10 C9 48.0(18) . . ?
C6 C10 C12 164.4(19) . . ?
C6 C10 C11 81.7(18) . . ?
C5 C10 C7 166(3) . . ?
C5 C10 C3 146(3) . . ?
C5 C10 C6 90(2) . . ?
C5 C10 C1 75(2) . . ?
C5 C10 C2 125(3) . . ?
C5 C10 C9 138(3) . . ?
C5 C10 C12 101(3) . . ?
C5 C10 C11 9.1(16) . . ?
C1 C10 C7 92.5(12) . . ?
C1 C10 C3 136.7(14) . . ?
C1 C10 C2 49.4(8) . . ?
C1 C10 C9 145.6(13) . . ?
C1 C10 C12 25.7(12) . . ?
C2 C10 C7 43.1(5) . . ?
C9 C10 C7 53.2(6) . . ?
C9 C10 C3 9.1(8) . . ?
C9 C10 C2 96.3(7) . . ?
C12 C10 C7 66.9(6) . . ?
C12 C10 C3 111.1(8) . . ?
C12 C10 C2 24.0(8) . . ?
C12 C10 C9 120.0 . . ?
C11 C10 C7 169(2) . . ?
C11 C10 C3 137(2) . . ?
C11 C10 C1 83.7(19) . . ?
C11 C10 C2 132(2) . . ?
C11 C10 C9 130(2) . . ?
C11 C10 C12 108(2) . . ?
C7 C12 H12 168.8 . . ?
C5 C12 C7 99.0(12) . . ?
C5 C12 H12 92.0 . . ?
C1 C12 C7 142(3) . . ?
C1 C12 C5 44(2) . . ?
C1 C12 C2 168(6) . . ?
C1 C12 C10 72(3) . . ?
C1 C12 H12 48.0 . . ?
C1 C12 C13 168(3) . . ?
C2 C12 C7 40.2(11) . . ?
C2 C12 C5 139(2) . . ?
C2 C12 C10 110.2(13) . . ?
C2 C12 H12 128.7 . . ?
C2 C12 C13 13.8(18) . . ?
C10 C12 C7 70.8(6) . . ?
C10 C12 C5 28.4(12) . . ?
C10 C12 H12 120.0 . . ?
C10 C12 C13 120.0 . . ?
C13 C12 C7 49.3(6) . . ?
C13 C12 C5 147.8(13) . . ?
C13 C12 H12 120.0 . . ?
C7 C13 C1 87.5(10) . . ?
C7 C13 H13 155.8 . . ?
C7 C13 C4 39.4(9) . . ?
C1 C13 H13 116.4 . . ?
C1 C13 C4 126.9(11) . . ?
C2 C13 C7 71.9(16) . . ?
C2 C13 C1 19(2) . . ?
C2 C13 C12 17(3) . . ?
C2 C13 H13 130.4 . . ?
C2 C13 C14 108.0(18) . . ?
C2 C13 C4 110(2) . . ?
C12 C13 C7 83.9(8) . . ?
C12 C13 C1 3.7(10) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C4 123.3(11) . . ?
C14 C13 C7 36.3(8) . . ?
C14 C13 C1 123.6(9) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C4 5.4(12) . . ?
C4 C13 H13 116.5 . . ?
C7 C14 C2 54.3(14) . . ?
C7 C14 C8 45.1(13) . . ?
C7 C14 C13 75.4(13) . . ?
C7 C14 H14 163.4 . . ?
C2 C14 H14 140.5 . . ?
C8 C14 C2 99.2(7) . . ?
C8 C14 H14 120.0 . . ?
C13 C14 C2 21.3(7) . . ?
C13 C14 C8 120.0 . . ?
C13 C14 H14 120.0 . . ?
C4 C14 C7 113(4) . . ?
C4 C14 C2 159(4) . . ?
C4 C14 C8 72(4) . . ?
C4 C14 C13 162(4) . . ?
C4 C14 H14 50.2 . . ?
C6 C11 C1 93(2) . . ?
C6 C11 H11A 84.0 . . ?
C6 C11 H11B 153.3 . . ?
C6 C11 H11C 86.1 . . ?
C1 C11 H11A 130.4 . . ?
C1 C11 H11B 60.4 . . ?
C1 C11 H11C 119.7 . . ?
C10 C11 C6 43.9(17) . . ?
C10 C11 C1 49.4(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C4 C8 44.7(13) . . ?
C7 C4 C13 46.6(8) . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C7 C4 H4C 109.5 . . ?
C8 C4 C13 90.7(14) . . ?
C8 C4 H4A 75.8 . . ?
C8 C4 H4B 150.7 . . ?
C8 C4 H4C 94.8 . . ?
C13 C4 H4A 129.1 . . ?
C13 C4 H4B 63.1 . . ?
C13 C4 H4C 120.6 . . ?
C14 C4 C7 40(2) . . ?
C14 C4 C8 82(3) . . ?
C14 C4 C13 12(3) . . ?
C14 C4 H4A 118.0 . . ?
C14 C4 H4B 69.9 . . ?
C14 C4 H4C 129.8 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C16 H16 120.0 . . ?
C21 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?

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
Al01 F00G C028 C02N 44.7(4) . . . . ?
Al01 F00G C028 C02Q -136.5(3) . . . . ?
Al01 C01K C02G F00Y -6.1(5) . . . . ?
Al01 C01K C02G C02M 174.2(3) . . . . ?
Al01 C01T C025 F00Q -2.3(4) . . . . ?
Al01 C01T C025 C02D 176.1(3) . . . . ?
Al01 C01T C027 F00S 4.4(4) . . . . ?
Al01 C01T C027 C02K -176.0(3) . . . . ?
F002 C010 C011 C014 -176.1(2) . . . . ?
F002 C010 C011 B02H -1.7(3) . . . . ?
F002 C010 C01A F00B -2.4(4) . . . . ?
F002 C010 C01A C01E 177.0(2) . . . . ?
F003 C014 C018 F00A 0.3(3) . . . . ?
F003 C014 C018 C01E 179.7(2) . . . . ?
F004 C01G C01I F00F 1.8(3) . . . . ?
F004 C01G C01I C01P -178.5(2) . . . . ?
F005 C01B C01R F00H -3.0(4) . . . . ?
F005 C01B C01R C01S 177.2(2) . . . . ?
F006 C01H C01U F00I 1.3(4) . . . . ?
F006 C01H C01U C01Q -179.4(3) . . . . ?
F007 C017 C01M F00C 1.2(3) . . . . ?
F007 C017 C01M C01Q -177.6(2) . . . . ?
F008 C015 C01K Al01 4.8(4) . . . . ?
F008 C015 C01K C02G 179.1(3) . . . . ?
F008 C015 C01V F00M 0.1(4) . . . . ?
F008 C015 C01V C023 -178.2(2) . . . . ?
F009 C013 C01J F00J 2.0(3) . . . . ?
F009 C013 C01J C01P -177.3(2) . . . . ?
F00A C018 C01E F00D -0.4(4) . . . . ?
F00A C018 C01E C01A -179.3(2) . . . . ?
F00B C01A C01E F00D 0.5(4) . . . . ?
F00B C01A C01E C018 179.3(2) . . . . ?
F00C C01M C01Q F00K -0.4(4) . . . . ?
F00C C01M C01Q C01U -179.1(3) . . . . ?
F00E C01N C01X F00N 0.0(4) . . . . ?
F00E C01N C01X C01S -179.5(3) . . . . ?
F00F C01I C01P F00L -0.5(4) . . . . ?
F00F C01I C01P C01J 178.4(2) . . . . ?
F00G C028 C02N C02T 178.1(3) . . . . ?
F00G C028 C02Q C02W -178.2(4) . . . . ?
F00H C01R C01S F00P 0.9(4) . . . . ?
F00H C01R C01S C01X -178.1(3) . . . . ?
F00J C01J C01P F00L -1.0(4) . . . . ?
F00J C01J C01P C01I -179.9(2) . . . . ?
F00K C01Q C01U F00I -0.2(4) . . . . ?
F00K C01Q C01U C01H -179.5(3) . . . . ?
F00M C01V C023 F00O -0.3(4) . . . . ?
F00M C01V C023 C02M -179.6(3) . . . . ?
F00O C023 C02M F00X 0.6(5) . . . . ?
F00O C023 C02M C02G -179.0(3) . . . . ?
F00P C01S C01X F00N 0.6(4) . . . . ?
F00P C01S C01X C01N -179.9(3) . . . . ?
F00Q C025 C02D F00W -1.7(5) . . . . ?
F00Q C025 C02D C02A 178.9(3) . . . . ?
F00R C02A C02D F00W 1.2(5) . . . . ?
F00R C02A C02D C025 -179.5(3) . . . . ?
F00R C02A C02K F00V -0.9(5) . . . . ?
F00R C02A C02K C027 179.2(3) . . . . ?
F00S C027 C02K F00V -0.3(5) . . . . ?
F00S C027 C02K C02A 179.5(3) . . . . ?
N00T C01D C01F N00U 0.3(3) . . . . ?
N00T C01O C020 C029 -3.2(4) . . . . ?
N00T C01O C020 C02L 178.9(3) . . . . ?
N00T C01O C021 C01Z 2.8(4) . . . . ?
N00T C01O C021 C02J -179.7(3) . . . . ?
N00U C01C C01L C01W -9.0(4) . . . . ?
N00U C01C C01L C022 176.0(2) . . . . ?
N00U C01C C01Y C024 -175.8(2) . . . . ?
N00U C01C C01Y C02F 10.1(4) . . . . ?
F00Y C02G C02M F00X 1.2(6) . . . . ?
F00Y C02G C02M C023 -179.2(3) . . . . ?
C00Z Al01 F00G C028 -132.4(3) . . . . ?
C00Z N00T C01D C01F 0.6(3) . . . . ?
C00Z N00T C01O C020 -76.2(3) . . . . ?
C00Z N00T C01O C021 105.8(3) . . . . ?
C00Z N00U C01C C01L -100.1(3) . . . . ?
C00Z N00U C01C C01Y 80.3(3) . . . . ?
C00Z N00U C01F C01D -1.1(3) . . . . ?
C010 C011 C014 F003 178.0(2) . . . . ?
C010 C011 C014 C018 -1.9(4) . . . . ?
C010 C011 B02H C012 -71.1(3) . . . . ?
C010 C011 B02H C016 165.8(2) . . . . ?
C010 C011 B02H C019 50.8(3) . . . . ?
C010 C01A C01E F00D -178.9(2) . . . . ?
C010 C01A C01E C018 0.0(4) . . . . ?
C011 C010 C01A F00B 178.0(2) . . . . ?
C011 C010 C01A C01E -2.6(4) . . . . ?
C011 C014 C018 F00A -179.7(2) . . . . ?
C011 C014 C018 C01E -0.4(4) . . . . ?
C012 C013 C01J F00J -179.0(2) . . . . ?
C012 C013 C01J C01P 1.7(4) . . . . ?
C012 C01G C01I F00F -177.4(2) . . . . ?
C012 C01G C01I C01P 2.4(4) . . . . ?
C013 C012 C01G F004 179.6(2) . . . . ?
C013 C012 C01G C01I -1.3(4) . . . . ?
C013 C012 B02H C011 104.6(3) . . . . ?
C013 C012 B02H C016 -133.8(2) . . . . ?
C013 C012 B02H C019 -18.6(3) . . . . ?
C013 C01J C01P F00L 178.3(2) . . . . ?
C013 C01J C01P C01I -0.6(4) . . . . ?
C014 C011 B02H C012 102.5(3) . . . . ?
C014 C011 B02H C016 -20.6(3) . . . . ?
C014 C011 B02H C019 -135.6(2) . . . . ?
C014 C018 C01E F00D -179.8(2) . . . . ?
C014 C018 C01E C01A 1.4(4) . . . . ?
C015 C01K C02G F00Y 179.3(3) . . . . ?
C015 C01K C02G C02M -0.5(5) . . . . ?
C015 C01V C023 F00O 178.0(3) . . . . ?
C015 C01V C023 C02M -1.4(5) . . . . ?
C016 C017 C01M F00C -179.4(2) . . . . ?
C016 C017 C01M C01Q 1.7(4) . . . . ?
C016 C01H C01U F00I -178.8(2) . . . . ?
C016 C01H C01U C01Q 0.5(4) . . . . ?
C017 C016 C01H F006 -179.2(2) . . . . ?
C017 C016 C01H C01U 0.9(4) . . . . ?
C017 C016 B02H C011 -53.1(3) . . . . ?
C017 C016 B02H C012 -168.4(2) . . . . ?
C017 C016 B02H C019 69.7(3) . . . . ?
C017 C01M C01Q F00K 178.5(2) . . . . ?
C017 C01M C01Q C01U -0.2(4) . . . . ?
C019 C01B C01R F00H 177.8(2) . . . . ?
C019 C01B C01R C01S -2.1(4) . . . . ?
C019 C01N C01X F00N 179.8(3) . . . . ?
C019 C01N C01X C01S 0.3(4) . . . . ?
C01A C010 C011 C014 3.5(4) . . . . ?
C01A C010 C011 B02H 177.8(2) . . . . ?
C01B C019 C01N F00E 179.4(2) . . . . ?
C01B C019 C01N C01X -0.4(4) . . . . ?
C01B C019 B02H C011 15.7(4) . . . . ?
C01B C019 B02H C012 131.1(3) . . . . ?
C01B C019 B02H C016 -105.8(3) . . . . ?
C01B C01R C01S F00P -179.3(3) . . . . ?
C01B C01R C01S C01X 1.8(4) . . . . ?
C01C N00U C00Z Al01 13.5(3) . . . . ?
C01C N00U C00Z N00T -174.3(2) . . . . ?
C01C N00U C01F C01D 174.6(2) . . . . ?
C01C C01L C01W C02C -100.7(3) . . . . ?
C01C C01L C01W C02E 135.8(3) . . . . ?
C01C C01L C022 C026 0.2(4) . . . . ?
C01C C01Y C024 C026 -0.8(4) . . . . ?
C01C C01Y C02F C02R 84.6(3) . . . . ?
C01C C01Y C02F C02S -152.5(3) . . . . ?
C01D N00T C00Z Al01 170.16(18) . . . . ?
C01D N00T C00Z N00U -1.2(3) . . . . ?
C01D N00T C01O C020 96.2(3) . . . . ?
C01D N00T C01O C021 -81.8(3) . . . . ?
C01F N00U C00Z Al01 -170.72(17) . . . . ?
C01F N00U C00Z N00T 1.4(3) . . . . ?
C01F N00U C01C C01L 84.8(3) . . . . ?
C01F N00U C01C C01Y -94.8(3) . . . . ?
C01G C012 C013 F009 178.2(2) . . . . ?
C01G C012 C013 C01J -0.8(3) . . . . ?
C01G C012 B02H C011 -66.6(3) . . . . ?
C01G C012 B02H C016 55.0(3) . . . . ?
C01G C012 B02H C019 170.2(2) . . . . ?
C01G C01I C01P F00L 179.8(2) . . . . ?
C01G C01I C01P C01J -1.3(4) . . . . ?
C01H C016 C017 F007 177.4(2) . . . . ?
C01H C016 C017 C01M -2.0(4) . . . . ?
C01H C016 B02H C011 136.0(2) . . . . ?
C01H C016 B02H C012 20.7(3) . . . . ?
C01H C016 B02H C019 -101.1(3) . . . . ?
C01K Al01 F00G C028 -14.2(3) . . . . ?
C01K C015 C01V F00M 179.7(3) . . . . ?
C01K C015 C01V C023 1.5(4) . . . . ?
C01K C02G C02M F00X -179.0(4) . . . . ?
C01K C02G C02M C023 0.6(6) . . . . ?
C01L C01C C01Y C024 4.7(4) . . . . ?
C01L C01C C01Y C02F -169.5(3) . . . . ?
C01L C022 C026 C024 3.5(5) . . . . ?
C01M C01Q C01U F00I 178.5(3) . . . . ?
C01M C01Q C01U C01H -0.8(4) . . . . ?
C01N C019 C01B F005 -177.9(2) . . . . ?
C01N C019 C01B C01R 1.3(4) . . . . ?
C01N C019 B02H C011 -171.1(2) . . . . ?
C01N C019 B02H C012 -55.6(3) . . . . ?
C01N C019 B02H C016 67.4(3) . . . . ?
C01O N00T C00Z Al01 -16.5(3) . . . . ?
C01O N00T C00Z N00U 172.1(2) . . . . ?
C01O N00T C01D C01F -172.8(2) . . . . ?
C01O C020 C029 C02P 146.4(3) . . . . ?
C01O C020 C029 C02V -87.8(4) . . . . ?
C01O C020 C02L C02O 1.6(5) . . . . ?
C01O C021 C02J C02O 0.1(5) . . . . ?
C01R C01S C01X F00N 179.5(3) . . . . ?
C01R C01S C01X C01N -1.0(4) . . . . ?
C01T Al01 F00G C028 104.1(3) . . . . ?
C01T C025 C02D F00W 179.9(3) . . . . ?
C01T C025 C02D C02A 0.6(5) . . . . ?
C01T C027 C02K F00V -179.9(3) . . . . ?
C01T C027 C02K C02A 0.0(5) . . . . ?
C01V C015 C01K Al01 -174.9(2) . . . . ?
C01V C015 C01K C02G -0.6(4) . . . . ?
C01V C023 C02M F00X -180.0(3) . . . . ?
C01V C023 C02M C02G 0.4(5) . . . . ?
C01W C01L C022 C026 -174.9(3) . . . . ?
C01Y C01C C01L C01W 170.6(2) . . . . ?
C01Y C01C C01L C022 -4.4(4) . . . . ?
C01Y C024 C026 C022 -3.2(5) . . . . ?
C01Z C021 C02J C02O 177.5(3) . . . . ?
C020 C01O C021 C01Z -175.0(3) . . . . ?
C020 C01O C021 C02J 2.4(4) . . . . ?
C020 C02L C02O C02J 0.6(7) . . . . ?
C021 C01O C020 C029 174.7(3) . . . . ?
C021 C01O C020 C02L -3.2(5) . . . . ?
C021 C02J C02O C02L -1.5(7) . . . . ?
C022 C01L C01W C02C 74.2(3) . . . . ?
C022 C01L C01W C02E -49.3(3) . . . . ?
C024 C01Y C02F C02R -89.3(4) . . . . ?
C024 C01Y C02F C02S 33.6(4) . . . . ?
C025 C01T C027 F00S -179.5(3) . . . . ?
C025 C01T C027 C02K 0.0(5) . . . . ?
C027 C01T C025 F00Q -178.6(3) . . . . ?
C027 C01T C025 C02D -0.3(4) . . . . ?
C028 C02N C02T C02U 0.4(6) . . . . ?
C028 C02Q C02W C02U -0.3(8) . . . . ?
C029 C020 C02L C02O -176.3(4) . . . . ?
C02B C01Z C021 C01O 99.7(3) . . . . ?
C02B C01Z C021 C02J -77.6(4) . . . . ?
C02D C02A C02K F00V -179.8(3) . . . . ?
C02D C02A C02K C027 0.3(5) . . . . ?
C02F C01Y C024 C026 173.5(3) . . . . ?
B02H C011 C014 F003 4.1(4) . . . . ?
B02H C011 C014 C018 -175.9(2) . . . . ?
B02H C012 C013 F009 6.5(4) . . . . ?
B02H C012 C013 C01J -172.4(2) . . . . ?
B02H C012 C01G F004 -8.0(3) . . . . ?
B02H C012 C01G C01I 171.1(2) . . . . ?
B02H C016 C017 F007 5.3(3) . . . . ?
B02H C016 C017 C01M -174.1(2) . . . . ?
B02H C016 C01H F006 -7.9(4) . . . . ?
B02H C016 C01H C01U 172.2(2) . . . . ?
B02H C019 C01B F005 -4.4(4) . . . . ?
B02H C019 C01B C01R 174.8(2) . . . . ?
B02H C019 C01N F00E 5.2(4) . . . . ?
B02H C019 C01N C01X -174.7(3) . . . . ?
C02I C01Z C021 C01O -136.0(3) . . . . ?
C02I C01Z C021 C02J 46.6(4) . . . . ?
C02K C02A C02D F00W -179.9(3) . . . . ?
C02K C02A C02D C025 -0.5(5) . . . . ?
C02L C020 C029 C02P -35.8(4) . . . . ?
C02L C020 C029 C02V 90.1(4) . . . . ?
C02N C028 C02Q C02W 0.4(7) . . . . ?
C02N C02T C02U C02W -0.3(8) . . . . ?
C02Q C028 C02N C02T -0.5(6) . . . . ?
C02T C02U C02W C02Q 0.2(9) . . . . ?
C7 C3 C6 C5 0.0 . . . . ?
C7 C3 C6 C9 74(13) . . . . ?
C7 C3 C6 C10 4.0(14) . . . . ?
C7 C3 C6 C11 -6.2(17) . . . . ?
C7 C3 C8 C9 -29(17) . . . . ?
C7 C3 C8 C14 8.2(12) . . . . ?
C7 C3 C8 C4 -1(4) . . . . ?
C7 C3 C10 C6 -176.4(12) . . . . ?
C7 C3 C10 C5 -166(4) . . . . ?
C7 C3 C10 C1 -7(3) . . . . ?
C7 C3 C10 C2 -1.8(6) . . . . ?
C7 C3 C10 C9 161(7) . . . . ?
C7 C3 C10 C12 -7.0(12) . . . . ?
C7 C3 C10 C11 -164(3) . . . . ?
C7 C2 C10 C3 1.8(6) . . . . ?
C7 C2 C10 C6 9(3) . . . . ?
C7 C2 C10 C5 171(3) . . . . ?
C7 C2 C10 C1 177.0(10) . . . . ?
C7 C2 C10 C9 -0.8(11) . . . . ?
C7 C2 C10 C12 170(3) . . . . ?
C7 C2 C10 C11 165(3) . . . . ?
C7 C2 C12 C5 -12(6) . . . . ?
C7 C2 C12 C1 -110(19) . . . . ?
C7 C2 C12 C10 -11(3) . . . . ?
C7 C2 C12 C13 126(9) . . . . ?
C7 C2 C13 C1 -143(5) . . . . ?
C7 C2 C13 C12 -134(7) . . . . ?
C7 C2 C13 C14 3.9(17) . . . . ?
C7 C2 C13 C4 9.1(18) . . . . ?
C7 C2 C14 C8 -3.9(16) . . . . ?
C7 C2 C14 C13 -173(3) . . . . ?
C7 C2 C14 C4 58(10) . . . . ?
C7 C8 C9 C6 -52(9) . . . . ?
C7 C8 C9 C10 -5.9(12) . . . . ?
C7 C8 C14 C2 4.5(18) . . . . ?
C7 C8 C14 C13 9(2) . . . . ?
C7 C8 C14 C4 -156(5) . . . . ?
C7 C8 C4 C13 7.8(16) . . . . ?
C7 C8 C4 C14 17(4) . . . . ?
C7 C9 C10 C3 -16(6) . . . . ?
C7 C9 C10 C6 -171(3) . . . . ?
C7 C9 C10 C5 -170(4) . . . . ?
C7 C9 C10 C1 -2(3) . . . . ?
C7 C9 C10 C2 0.7(9) . . . . ?
C7 C9 C10 C12 -3.7(8) . . . . ?
C7 C9 C10 C11 -166(3) . . . . ?
C7 C10 C12 C5 -174(3) . . . . ?
C7 C10 C12 C1 175(4) . . . . ?
C7 C10 C12 C2 8(2) . . . . ?
C7 C10 C12 C13 -3.2(7) . . . . ?
C7 C10 C11 C6 -104(13) . . . . ?
C7 C10 C11 C1 71(12) . . . . ?
C7 C12 C13 C1 167(18) . . . . ?
C7 C12 C13 C2 43(7) . . . . ?
C7 C12 C13 C14 -4.0(9) . . . . ?
C7 C12 C13 C4 1.1(10) . . . . ?
C7 C13 C14 C2 6(3) . . . . ?
C7 C13 C14 C8 -6.7(15) . . . . ?
C7 C13 C14 C4 122(11) . . . . ?
C7 C14 C4 C8 -18(4) . . . . ?
C7 C14 C4 C13 116(12) . . . . ?
C3 C7 C2 C1 0.0 . . . . ?
C3 C7 C2 C10 -2.5(9) . . . . ?
C3 C7 C2 C12 6(3) . . . . ?
C3 C7 C2 C13 161(3) . . . . ?
C3 C7 C2 C14 167.0(19) . . . . ?
C3 C7 C8 C9 2.6(17) . . . . ?
C3 C7 C8 C14 -169.3(16) . . . . ?
C3 C7 C8 C4 179(2) . . . . ?
C3 C7 C9 C6 156(8) . . . . ?
C3 C7 C9 C8 -10(7) . . . . ?
C3 C7 C9 C10 165(6) . . . . ?
C3 C7 C12 C5 -3.0(15) . . . . ?
C3 C7 C12 C1 -14(7) . . . . ?
C3 C7 C12 C2 -175(2) . . . . ?
C3 C7 C12 C10 -6.0(10) . . . . ?
C3 C7 C12 C13 170.3(13) . . . . ?
C3 C7 C13 C1 -17(3) . . . . ?
C3 C7 C13 C2 -29(5) . . . . ?
C3 C7 C13 C12 -17(2) . . . . ?
C3 C7 C13 C14 158(3) . . . . ?
C3 C7 C13 C4 165(2) . . . . ?
C3 C7 C14 C2 -161(3) . . . . ?
C3 C7 C14 C8 14(2) . . . . ?
C3 C7 C14 C13 -158(3) . . . . ?
C3 C7 C14 C4 38(6) . . . . ?
C3 C7 C4 C8 -1(2) . . . . ?
C3 C7 C4 C13 -169.9(16) . . . . ?
C3 C7 C4 C14 -155(4) . . . . ?
C3 C6 C5 C1 0.0 . . . . ?
C3 C6 C5 C10 7(2) . . . . ?
C3 C6 C5 C12 -2.3(12) . . . . ?
C3 C6 C9 C7 -98(14) . . . . ?
C3 C6 C9 C8 -57(12) . . . . ?
C3 C6 C9 C10 -109(13) . . . . ?
C3 C6 C10 C7 -2.5(9) . . . . ?
C3 C6 C10 C5 -174.3(19) . . . . ?
C3 C6 C10 C1 -152(9) . . . . ?
C3 C6 C10 C2 -9(3) . . . . ?
C3 C6 C10 C9 4.6(16) . . . . ?
C3 C6 C10 C12 -39(7) . . . . ?
C3 C6 C10 C11 -171.3(15) . . . . ?
C3 C6 C11 C1 9(2) . . . . ?
C3 C6 C11 C10 13(2) . . . . ?
C3 C8 C9 C7 151(17) . . . . ?
C3 C8 C9 C6 100(20) . . . . ?
C3 C8 C9 C10 145(17) . . . . ?
C3 C8 C14 C7 -13.0(19) . . . . ?
C3 C8 C14 C2 -8(3) . . . . ?
C3 C8 C14 C13 -4(2) . . . . ?
C3 C8 C14 C4 -169(5) . . . . ?
C3 C8 C4 C7 1(5) . . . . ?
C3 C8 C4 C13 9(6) . . . . ?
C3 C8 C4 C14 18(8) . . . . ?
C3 C10 C12 C7 5.3(9) . . . . ?
C3 C10 C12 C5 -168(3) . . . . ?
C3 C10 C12 C1 -180(4) . . . . ?
C3 C10 C12 C2 13(3) . . . . ?
C3 C10 C12 C13 2.1(12) . . . . ?
C3 C10 C11 C6 -10.8(19) . . . . ?
C3 C10 C11 C1 164(3) . . . . ?
C6 C3 C8 C7 -14(8) . . . . ?
C6 C3 C8 C9 -42(11) . . . . ?
C6 C3 C8 C14 -5(9) . . . . ?
C6 C3 C8 C4 -15(12) . . . . ?
C6 C3 C10 C7 176.4(12) . . . . ?
C6 C3 C10 C5 10(3) . . . . ?
C6 C3 C10 C1 169(4) . . . . ?
C6 C3 C10 C2 174.7(18) . . . . ?
C6 C3 C10 C9 -22(8) . . . . ?
C6 C3 C10 C12 169(2) . . . . ?
C6 C3 C10 C11 13(2) . . . . ?
C6 C5 C1 C2 0.0 . . . . ?
C6 C5 C1 C10 5.6(19) . . . . ?
C6 C5 C1 C12 -7(4) . . . . ?
C6 C5 C1 C13 -7.4(13) . . . . ?
C6 C5 C1 C11 -159(5) . . . . ?
C6 C5 C10 C7 -144(13) . . . . ?
C6 C5 C10 C3 -9(3) . . . . ?
C6 C5 C10 C1 -174(2) . . . . ?
C6 C5 C10 C2 -169(4) . . . . ?
C6 C5 C10 C9 -1(2) . . . . ?
C6 C5 C10 C12 -169(2) . . . . ?
C6 C5 C10 C11 -19(11) . . . . ?
C6 C5 C12 C7 3.0(15) . . . . ?
C6 C5 C12 C1 173(3) . . . . ?
C6 C5 C12 C2 11(5) . . . . ?
C6 C5 C12 C10 9.0(18) . . . . ?
C6 C5 C12 C13 -7(3) . . . . ?
C6 C9 C10 C7 171(3) . . . . ?
C6 C9 C10 C3 155(9) . . . . ?
C6 C9 C10 C5 2(3) . . . . ?
C6 C9 C10 C1 169(4) . . . . ?
C6 C9 C10 C2 172(2) . . . . ?
C6 C9 C10 C12 168(2) . . . . ?
C6 C9 C10 C11 5(2) . . . . ?
C6 C10 C12 C7 40(7) . . . . ?
C6 C10 C12 C5 -134(8) . . . . ?
C6 C10 C12 C1 -145(8) . . . . ?
C6 C10 C12 C2 47(8) . . . . ?
C6 C10 C12 C13 37(7) . . . . ?
C6 C10 C11 C1 175(2) . . . . ?
C5 C6 C9 C7 11(4) . . . . ?
C5 C6 C9 C8 52(9) . . . . ?
C5 C6 C9 C10 -0.8(12) . . . . ?
C5 C6 C10 C7 172(3) . . . . ?
C5 C6 C10 C3 174.3(19) . . . . ?
C5 C6 C10 C1 23(7) . . . . ?
C5 C6 C10 C2 165(5) . . . . ?
C5 C6 C10 C9 178.9(18) . . . . ?
C5 C6 C10 C12 135(8) . . . . ?
C5 C6 C10 C11 3.0(17) . . . . ?
C5 C6 C11 C1 -10(3) . . . . ?
C5 C6 C11 C10 -6(4) . . . . ?
C5 C1 C2 C7 0.0 . . . . ?
C5 C1 C2 C10 3.3(12) . . . . ?
C5 C1 C2 C12 -73(19) . . . . ?
C5 C1 C2 C13 -137(6) . . . . ?
C5 C1 C2 C14 -13.4(18) . . . . ?
C5 C1 C10 C7 -173(2) . . . . ?
C5 C1 C10 C3 -168(4) . . . . ?
C5 C1 C10 C6 -24(7) . . . . ?
C5 C1 C10 C2 -175.2(17) . . . . ?
C5 C1 C10 C9 -171(4) . . . . ?
C5 C1 C10 C12 -168(3) . . . . ?
C5 C1 C10 C11 -3.9(16) . . . . ?
C5 C1 C12 C7 16(8) . . . . ?
C5 C1 C12 C2 110(19) . . . . ?
C5 C1 C12 C10 7.7(17) . . . . ?
C5 C1 C12 C13 180(100) . . . . ?
C5 C1 C11 C6 16(4) . . . . ?
C5 C1 C11 C10 12(5) . . . . ?
C5 C10 C12 C7 174(3) . . . . ?
C5 C10 C12 C1 -11(3) . . . . ?
C5 C10 C12 C2 -179(4) . . . . ?
C5 C10 C12 C13 170(3) . . . . ?
C5 C10 C11 C6 161(11) . . . . ?
C5 C10 C11 C1 -25(9) . . . . ?
C5 C12 C13 C7 12(2) . . . . ?
C5 C12 C13 C1 180(100) . . . . ?
C5 C12 C13 C2 56(7) . . . . ?
C5 C12 C13 C14 8(2) . . . . ?
C5 C12 C13 C4 14(3) . . . . ?
C1 C5 C10 C7 30(11) . . . . ?
C1 C5 C10 C3 165(5) . . . . ?
C1 C5 C10 C6 174(2) . . . . ?
C1 C5 C10 C2 4.5(16) . . . . ?
C1 C5 C10 C9 173(4) . . . . ?
C1 C5 C10 C12 5.1(11) . . . . ?
C1 C5 C10 C11 155(10) . . . . ?
C1 C5 C12 C7 -170(5) . . . . ?
C1 C5 C12 C2 -163(8) . . . . ?
C1 C5 C12 C10 -164(3) . . . . ?
C1 C5 C12 C13 -180(6) . . . . ?
C1 C2 C10 C7 -177.0(10) . . . . ?
C1 C2 C10 C3 -175.2(17) . . . . ?
C1 C2 C10 C6 -168(4) . . . . ?
C1 C2 C10 C5 -6(2) . . . . ?
C1 C2 C10 C9 -177.8(17) . . . . ?
C1 C2 C10 C12 -7(3) . . . . ?
C1 C2 C10 C11 -12(2) . . . . ?
C1 C2 C12 C7 110(19) . . . . ?
C1 C2 C12 C5 98(20) . . . . ?
C1 C2 C12 C10 98(19) . . . . ?
C1 C2 C12 C13 -124(19) . . . . ?
C1 C2 C13 C7 143(5) . . . . ?
C1 C2 C13 C12 9(4) . . . . ?
C1 C2 C13 C14 147(4) . . . . ?
C1 C2 C13 C4 153(3) . . . . ?
C1 C2 C14 C7 23(3) . . . . ?
C1 C2 C14 C8 19(2) . . . . ?
C1 C2 C14 C13 -150(5) . . . . ?
C1 C2 C14 C4 81(12) . . . . ?
C1 C10 C12 C7 -175(4) . . . . ?
C1 C10 C12 C5 11(3) . . . . ?
C1 C10 C12 C2 -167(6) . . . . ?
C1 C10 C12 C13 -178(4) . . . . ?
C1 C10 C11 C6 -175(2) . . . . ?
C1 C12 C13 C7 -167(18) . . . . ?
C1 C12 C13 C2 -124(24) . . . . ?
C1 C12 C13 C14 -171(18) . . . . ?
C1 C12 C13 C4 -166(18) . . . . ?
C1 C13 C14 C7 6(2) . . . . ?
C1 C13 C14 C2 12(2) . . . . ?
C1 C13 C14 C8 -0.7(14) . . . . ?
C1 C13 C14 C4 128(11) . . . . ?
C2 C7 C3 C6 0.0 . . . . ?
C2 C7 C3 C8 -176(2) . . . . ?
C2 C7 C3 C10 2.7(9) . . . . ?
C2 C7 C8 C3 18(10) . . . . ?
C2 C7 C8 C9 20(9) . . . . ?
C2 C7 C8 C14 -152(10) . . . . ?
C2 C7 C8 C4 -163(8) . . . . ?
C2 C7 C9 C6 -10(4) . . . . ?
C2 C7 C9 C8 -176(2) . . . . ?
C2 C7 C9 C10 -1.0(13) . . . . ?
C2 C7 C12 C5 172(4) . . . . ?
C2 C7 C12 C1 161(10) . . . . ?
C2 C7 C12 C10 169(3) . . . . ?
C2 C7 C12 C13 -15(3) . . . . ?
C2 C7 C13 C1 11(2) . . . . ?
C2 C7 C13 C12 12(3) . . . . ?
C2 C7 C13 C14 -174(3) . . . . ?
C2 C7 C13 C4 -166(3) . . . . ?
C2 C7 C14 C8 175(2) . . . . ?
C2 C7 C14 C13 2.8(12) . . . . ?
C2 C7 C14 C4 -161(4) . . . . ?
C2 C7 C4 C8 176(2) . . . . ?
C2 C7 C4 C13 6.9(14) . . . . ?
C2 C7 C4 C14 22(5) . . . . ?
C2 C1 C10 C7 2.0(7) . . . . ?
C2 C1 C10 C3 7(2) . . . . ?
C2 C1 C10 C6 152(9) . . . . ?
C2 C1 C10 C5 175.2(17) . . . . ?
C2 C1 C10 C9 4(3) . . . . ?
C2 C1 C10 C12 7(3) . . . . ?
C2 C1 C10 C11 171.3(16) . . . . ?
C2 C1 C12 C7 -95(20) . . . . ?
C2 C1 C12 C5 -110(19) . . . . ?
C2 C1 C12 C10 -103(19) . . . . ?
C2 C1 C12 C13 69(23) . . . . ?
C2 C1 C11 C6 -8(2) . . . . ?
C2 C1 C11 C10 -11(2) . . . . ?
C2 C10 C12 C7 -8(2) . . . . ?
C2 C10 C12 C5 179(4) . . . . ?
C2 C10 C12 C1 167(6) . . . . ?
C2 C10 C12 C13 -11(2) . . . . ?
C2 C10 C11 C6 -166(3) . . . . ?
C2 C10 C11 C1 9.0(17) . . . . ?
C2 C12 C13 C7 -43(7) . . . . ?
C2 C12 C13 C1 124(24) . . . . ?
C2 C12 C13 C14 -47(7) . . . . ?
C2 C12 C13 C4 -42(7) . . . . ?
C2 C13 C14 C7 -6(3) . . . . ?
C2 C13 C14 C8 -13(3) . . . . ?
C2 C13 C14 C4 115(11) . . . . ?
C2 C14 C4 C7 -49(9) . . . . ?
C2 C14 C4 C8 -67(11) . . . . ?
C2 C14 C4 C13 67(12) . . . . ?
C8 C7 C3 C6 176(2) . . . . ?
C8 C7 C3 C10 179(3) . . . . ?
C8 C7 C2 C1 -15(9) . . . . ?
C8 C7 C2 C10 -18(9) . . . . ?
C8 C7 C2 C12 -10(10) . . . . ?
C8 C7 C2 C13 146(9) . . . . ?
C8 C7 C2 C14 152(10) . . . . ?
C8 C7 C9 C6 166(3) . . . . ?
C8 C7 C9 C10 174.8(11) . . . . ?
C8 C7 C12 C5 -12(3) . . . . ?
C8 C7 C12 C1 -23(8) . . . . ?
C8 C7 C12 C2 176(4) . . . . ?
C8 C7 C12 C10 -15(3) . . . . ?
C8 C7 C12 C13 162(4) . . . . ?
C8 C7 C13 C1 -147(7) . . . . ?
C8 C7 C13 C2 -159(7) . . . . ?
C8 C7 C13 C12 -147(7) . . . . ?
C8 C7 C13 C14 28(6) . . . . ?
C8 C7 C13 C4 35(8) . . . . ?
C8 C7 C14 C2 -175(2) . . . . ?
C8 C7 C14 C13 -171.7(18) . . . . ?
C8 C7 C14 C4 25(6) . . . . ?
C8 C7 C4 C13 -169(2) . . . . ?
C8 C7 C4 C14 -154(6) . . . . ?
C8 C3 C6 C5 11(7) . . . . ?
C8 C3 C6 C9 85(14) . . . . ?
C8 C3 C6 C10 15(7) . . . . ?
C8 C3 C6 C11 5(7) . . . . ?
C8 C3 C10 C7 1(2) . . . . ?
C8 C3 C10 C6 -175(2) . . . . ?
C8 C3 C10 C5 -165(4) . . . . ?
C8 C3 C10 C1 -6(4) . . . . ?
C8 C3 C10 C2 -1(3) . . . . ?
C8 C3 C10 C9 163(9) . . . . ?
C8 C3 C10 C12 -6(3) . . . . ?
C8 C3 C10 C11 -162(3) . . . . ?
C8 C9 C10 C7 3.7(8) . . . . ?
C8 C9 C10 C3 -12(7) . . . . ?
C8 C9 C10 C6 -168(2) . . . . ?
C8 C9 C10 C5 -166(4) . . . . ?
C8 C9 C10 C1 1(3) . . . . ?
C8 C9 C10 C2 4.4(10) . . . . ?
C8 C9 C10 C12 0.0 . . . . ?
C8 C9 C10 C11 -162(3) . . . . ?
C8 C14 C4 C7 18(4) . . . . ?
C8 C14 C4 C13 134(10) . . . . ?
C9 C7 C3 C6 -15(5) . . . . ?
C9 C7 C3 C8 169(7) . . . . ?
C9 C7 C3 C10 -13(5) . . . . ?
C9 C7 C2 C1 3.3(12) . . . . ?
C9 C7 C2 C10 0.8(10) . . . . ?
C9 C7 C2 C12 9(3) . . . . ?
C9 C7 C2 C13 164(3) . . . . ?
C9 C7 C2 C14 170(2) . . . . ?
C9 C7 C8 C3 -2.6(17) . . . . ?
C9 C7 C8 C14 -171.9(17) . . . . ?
C9 C7 C8 C4 176.7(14) . . . . ?
C9 C7 C12 C5 0.6(15) . . . . ?
C9 C7 C12 C1 -11(7) . . . . ?
C9 C7 C12 C2 -171(3) . . . . ?
C9 C7 C12 C10 -2.5(5) . . . . ?
C9 C7 C12 C13 173.9(13) . . . . ?
C9 C7 C13 C1 -9(2) . . . . ?
C9 C7 C13 C2 -21(4) . . . . ?
C9 C7 C13 C12 -8.5(17) . . . . ?
C9 C7 C13 C14 166(3) . . . . ?
C9 C7 C13 C4 173(2) . . . . ?
C9 C7 C14 C2 -158(5) . . . . ?
C9 C7 C14 C8 17(4) . . . . ?
C9 C7 C14 C13 -155(5) . . . . ?
C9 C7 C14 C4 42(8) . . . . ?
C9 C7 C4 C8 -3.9(16) . . . . ?
C9 C7 C4 C13 -173(2) . . . . ?
C9 C7 C4 C14 -158(5) . . . . ?
C9 C6 C5 C1 -5.3(18) . . . . ?
C9 C6 C5 C10 1(2) . . . . ?
C9 C6 C5 C12 -8(2) . . . . ?
C9 C6 C10 C7 -7(2) . . . . ?
C9 C6 C10 C3 -4.6(16) . . . . ?
C9 C6 C10 C5 -178.9(18) . . . . ?
C9 C6 C10 C1 -156(8) . . . . ?
C9 C6 C10 C2 -14(4) . . . . ?
C9 C6 C10 C12 -44(8) . . . . ?
C9 C6 C10 C11 -175.9(18) . . . . ?
C9 C6 C11 C1 2(3) . . . . ?
C9 C6 C11 C10 6(3) . . . . ?
C9 C8 C14 C7 -9(2) . . . . ?
C9 C8 C14 C2 -4.7(11) . . . . ?
C9 C8 C14 C13 0.0 . . . . ?
C9 C8 C14 C4 -165(4) . . . . ?
C9 C8 C4 C7 6(2) . . . . ?
C9 C8 C4 C13 14(3) . . . . ?
C9 C8 C4 C14 22(6) . . . . ?
C9 C10 C12 C7 3.2(7) . . . . ?
C9 C10 C12 C5 -170(3) . . . . ?
C9 C10 C12 C1 178(4) . . . . ?
C9 C10 C12 C2 11(2) . . . . ?
C9 C10 C12 C13 0.0 . . . . ?
C9 C10 C11 C6 -4.0(18) . . . . ?
C9 C10 C11 C1 171(3) . . . . ?
C10 C7 C3 C6 -2.7(9) . . . . ?
C10 C7 C3 C8 -179(3) . . . . ?
C10 C7 C2 C1 2.5(9) . . . . ?
C10 C7 C2 C12 8(2) . . . . ?
C10 C7 C2 C13 164(4) . . . . ?
C10 C7 C2 C14 169(2) . . . . ?
C10 C7 C8 C3 1(2) . . . . ?
C10 C7 C8 C9 3.8(8) . . . . ?
C10 C7 C8 C14 -168(2) . . . . ?
C10 C7 C8 C4 -179.5(13) . . . . ?
C10 C7 C9 C6 -9(3) . . . . ?
C10 C7 C9 C8 -174.8(11) . . . . ?
C10 C7 C12 C5 3.0(13) . . . . ?
C10 C7 C12 C1 -8(7) . . . . ?
C10 C7 C12 C2 -169(3) . . . . ?
C10 C7 C12 C13 176.3(8) . . . . ?
C10 C7 C13 C1 -3.3(14) . . . . ?
C10 C7 C13 C2 -15(3) . . . . ?
C10 C7 C13 C12 -2.5(5) . . . . ?
C10 C7 C13 C14 171.6(18) . . . . ?
C10 C7 C13 C4 179.0(13) . . . . ?
C10 C7 C14 C2 -24(4) . . . . ?
C10 C7 C14 C8 151(6) . . . . ?
C10 C7 C14 C13 -21(4) . . . . ?
C10 C7 C14 C4 176(3) . . . . ?
C10 C3 C6 C5 -4.0(14) . . . . ?
C10 C3 C6 C9 70(13) . . . . ?
C10 C3 C6 C11 -10.2(19) . . . . ?
C10 C3 C8 C7 -2(3) . . . . ?
C10 C3 C8 C9 -30(14) . . . . ?
C10 C3 C8 C14 7(4) . . . . ?
C10 C3 C8 C4 -3(7) . . . . ?
C10 C6 C5 C1 -7(2) . . . . ?
C10 C6 C5 C12 -8.9(17) . . . . ?
C10 C6 C9 C7 12(4) . . . . ?
C10 C6 C9 C8 53(9) . . . . ?
C10 C6 C11 C1 -4.0(17) . . . . ?
C10 C5 C1 C2 -5.6(19) . . . . ?
C10 C5 C1 C12 -13(3) . . . . ?
C10 C5 C1 C13 -13(2) . . . . ?
C10 C5 C1 C11 -165(6) . . . . ?
C10 C5 C12 C7 -6(3) . . . . ?
C10 C5 C12 C1 164(3) . . . . ?
C10 C5 C12 C2 2(6) . . . . ?
C10 C5 C12 C13 -16(4) . . . . ?
C10 C1 C2 C7 -3.3(12) . . . . ?
C10 C1 C2 C12 -77(19) . . . . ?
C10 C1 C2 C13 -140(6) . . . . ?
C10 C1 C2 C14 -17(2) . . . . ?
C10 C1 C12 C7 8(7) . . . . ?
C10 C1 C12 C5 -7.7(17) . . . . ?
C10 C1 C12 C2 103(19) . . . . ?
C10 C1 C12 C13 172(17) . . . . ?
C10 C1 C11 C6 3.6(16) . . . . ?
C10 C2 C12 C7 11(3) . . . . ?
C10 C2 C12 C5 -1(3) . . . . ?
C10 C2 C12 C1 -98(19) . . . . ?
C10 C2 C12 C13 137(7) . . . . ?
C10 C2 C13 C7 33(7) . . . . ?
C10 C2 C13 C1 -111(10) . . . . ?
C10 C2 C13 C12 -101(13) . . . . ?
C10 C2 C13 C14 37(8) . . . . ?
C10 C2 C13 C4 42(8) . . . . ?
C10 C2 C14 C7 10(2) . . . . ?
C10 C2 C14 C8 6.4(15) . . . . ?
C10 C2 C14 C13 -162(4) . . . . ?
C10 C2 C14 C4 69(11) . . . . ?
C10 C12 C13 C7 4.0(9) . . . . ?
C10 C12 C13 C1 171(18) . . . . ?
C10 C12 C13 C2 47(7) . . . . ?
C10 C12 C13 C14 0.0 . . . . ?
C10 C12 C13 C4 5.1(14) . . . . ?
C12 C7 C3 C6 2.1(10) . . . . ?
C12 C7 C3 C8 -174(2) . . . . ?
C12 C7 C3 C10 4.8(8) . . . . ?
C12 C7 C2 C1 -6(3) . . . . ?
C12 C7 C2 C10 -8(2) . . . . ?
C12 C7 C2 C13 155(6) . . . . ?
C12 C7 C2 C14 161(4) . . . . ?
C12 C7 C8 C3 11(4) . . . . ?
C12 C7 C8 C9 14(3) . . . . ?
C12 C7 C8 C14 -158(4) . . . . ?
C12 C7 C8 C4 -169(3) . . . . ?
C12 C7 C9 C6 -7(3) . . . . ?
C12 C7 C9 C8 -172.5(16) . . . . ?
C12 C7 C9 C10 2.3(5) . . . . ?
C12 C7 C13 C1 -0.8(12) . . . . ?
C12 C7 C13 C2 -12(3) . . . . ?
C12 C7 C13 C14 174.1(13) . . . . ?
C12 C7 C13 C4 -178.6(13) . . . . ?
C12 C7 C14 C2 -7.5(15) . . . . ?
C12 C7 C14 C8 167(3) . . . . ?
C12 C7 C14 C13 -4.7(10) . . . . ?
C12 C7 C14 C4 -168(4) . . . . ?
C12 C7 C4 C8 171(2) . . . . ?
C12 C7 C4 C13 1.7(15) . . . . ?
C12 C7 C4 C14 17(5) . . . . ?
C12 C5 C1 C2 7(4) . . . . ?
C12 C5 C1 C10 13(3) . . . . ?
C12 C5 C1 C13 0(3) . . . . ?
C12 C5 C1 C11 -152(7) . . . . ?
C12 C5 C10 C7 25(12) . . . . ?
C12 C5 C10 C3 160(5) . . . . ?
C12 C5 C10 C6 169(2) . . . . ?
C12 C5 C10 C1 -5.1(11) . . . . ?
C12 C5 C10 C2 -1(2) . . . . ?
C12 C5 C10 C9 168(3) . . . . ?
C12 C5 C10 C11 150(10) . . . . ?
C12 C1 C2 C7 73(19) . . . . ?
C12 C1 C2 C10 77(19) . . . . ?
C12 C1 C2 C13 -64(20) . . . . ?
C12 C1 C2 C14 60(19) . . . . ?
C12 C1 C10 C7 -5(4) . . . . ?
C12 C1 C10 C3 0(5) . . . . ?
C12 C1 C10 C6 145(8) . . . . ?
C12 C1 C10 C5 168(3) . . . . ?
C12 C1 C10 C2 -7(3) . . . . ?
C12 C1 C10 C9 -3(6) . . . . ?
C12 C1 C10 C11 164(3) . . . . ?
C12 C1 C11 C6 -16(5) . . . . ?
C12 C1 C11 C10 -19(4) . . . . ?
C12 C2 C10 C7 -170(3) . . . . ?
C12 C2 C10 C3 -168(3) . . . . ?
C12 C2 C10 C6 -160(3) . . . . ?
C12 C2 C10 C5 2(5) . . . . ?
C12 C2 C10 C1 7(3) . . . . ?
C12 C2 C10 C9 -171(2) . . . . ?
C12 C2 C10 C11 -5(5) . . . . ?
C12 C2 C13 C7 134(7) . . . . ?
C12 C2 C13 C1 -9(4) . . . . ?
C12 C2 C13 C14 138(6) . . . . ?
C12 C2 C13 C4 143(6) . . . . ?
C12 C2 C14 C7 31(5) . . . . ?
C12 C2 C14 C8 27(5) . . . . ?
C12 C2 C14 C13 -141(8) . . . . ?
C12 C2 C14 C4 90(13) . . . . ?
C12 C10 C11 C6 -168(2) . . . . ?
C12 C10 C11 C1 7.0(14) . . . . ?
C12 C13 C14 C7 6.7(15) . . . . ?
C12 C13 C14 C2 13(3) . . . . ?
C12 C13 C14 C8 0.0 . . . . ?
C12 C13 C14 C4 128(11) . . . . ?
C13 C7 C3 C6 14(2) . . . . ?
C13 C7 C3 C8 -162(3) . . . . ?
C13 C7 C3 C10 17(2) . . . . ?
C13 C7 C2 C1 -161(3) . . . . ?
C13 C7 C2 C10 -164(4) . . . . ?
C13 C7 C2 C12 -155(6) . . . . ?
C13 C7 C2 C14 6(3) . . . . ?
C13 C7 C8 C3 144(7) . . . . ?
C13 C7 C8 C9 146(7) . . . . ?
C13 C7 C8 C14 -26(6) . . . . ?
C13 C7 C8 C4 -37(8) . . . . ?
C13 C7 C9 C6 -1(4) . . . . ?
C13 C7 C9 C8 -166(3) . . . . ?
C13 C7 C9 C10 8.5(17) . . . . ?
C13 C7 C12 C5 -173.3(13) . . . . ?
C13 C7 C12 C1 176(7) . . . . ?
C13 C7 C12 C2 15(3) . . . . ?
C13 C7 C12 C10 -176.3(8) . . . . ?
C13 C7 C14 C2 -2.8(12) . . . . ?
C13 C7 C14 C8 171.7(18) . . . . ?
C13 C7 C14 C4 -164(4) . . . . ?
C13 C7 C4 C8 169(2) . . . . ?
C13 C7 C4 C14 15(4) . . . . ?
C13 C1 C2 C7 137(6) . . . . ?
C13 C1 C2 C10 140(6) . . . . ?
C13 C1 C2 C12 64(20) . . . . ?
C13 C1 C2 C14 124(7) . . . . ?
C13 C1 C10 C7 -3.6(15) . . . . ?
C13 C1 C10 C3 1(3) . . . . ?
C13 C1 C10 C6 146(9) . . . . ?
C13 C1 C10 C5 169.5(17) . . . . ?
C13 C1 C10 C2 -5.6(11) . . . . ?
C13 C1 C10 C9 -2(4) . . . . ?
C13 C1 C10 C12 1(2) . . . . ?
C13 C1 C10 C11 165.7(17) . . . . ?
C13 C1 C12 C7 -164(23) . . . . ?
C13 C1 C12 C5 -180(100) . . . . ?
C13 C1 C12 C2 -69(23) . . . . ?
C13 C1 C12 C10 -172(17) . . . . ?
C13 C1 C11 C6 -17(3) . . . . ?
C13 C1 C11 C10 -21(2) . . . . ?
C13 C2 C10 C7 -34(7) . . . . ?
C13 C2 C10 C3 -32(7) . . . . ?
C13 C2 C10 C6 -25(9) . . . . ?
C13 C2 C10 C5 137(6) . . . . ?
C13 C2 C10 C1 143(7) . . . . ?
C13 C2 C10 C9 -35(8) . . . . ?
C13 C2 C10 C12 136(9) . . . . ?
C13 C2 C10 C11 131(7) . . . . ?
C13 C2 C12 C7 -126(9) . . . . ?
C13 C2 C12 C5 -138(5) . . . . ?
C13 C2 C12 C1 124(19) . . . . ?
C13 C2 C12 C10 -137(6) . . . . ?
C13 C2 C14 C7 173(3) . . . . ?
C13 C2 C14 C8 169(3) . . . . ?
C13 C2 C14 C4 -129(11) . . . . ?
C13 C14 C4 C7 -116(12) . . . . ?
C13 C14 C4 C8 -134(10) . . . . ?
C14 C7 C3 C6 158(3) . . . . ?
C14 C7 C3 C8 -18(3) . . . . ?
C14 C7 C3 C10 161(3) . . . . ?
C14 C7 C2 C1 -167(2) . . . . ?
C14 C7 C2 C10 -169(2) . . . . ?
C14 C7 C2 C12 -161(4) . . . . ?
C14 C7 C2 C13 -6(3) . . . . ?
C14 C7 C8 C3 169.3(16) . . . . ?
C14 C7 C8 C9 171.9(17) . . . . ?
C14 C7 C8 C4 -11(3) . . . . ?
C14 C7 C9 C6 146(5) . . . . ?
C14 C7 C9 C8 -19(4) . . . . ?
C14 C7 C9 C10 155(5) . . . . ?
C14 C7 C12 C5 -167(2) . . . . ?
C14 C7 C12 C1 -178(7) . . . . ?
C14 C7 C12 C2 21(4) . . . . ?
C14 C7 C12 C10 -170(2) . . . . ?
C14 C7 C12 C13 6.0(13) . . . . ?
C14 C7 C13 C1 -174.9(17) . . . . ?
C14 C7 C13 C2 174(3) . . . . ?
C14 C7 C13 C12 -174.1(13) . . . . ?
C14 C7 C13 C4 7.3(19) . . . . ?
C14 C7 C4 C8 154(6) . . . . ?
C14 C7 C4 C13 -15(4) . . . . ?
C14 C2 C10 C7 -5.6(11) . . . . ?
C14 C2 C10 C3 -3.8(14) . . . . ?
C14 C2 C10 C6 4(4) . . . . ?
C14 C2 C10 C5 166(3) . . . . ?
C14 C2 C10 C1 171.4(12) . . . . ?
C14 C2 C10 C9 -6.4(14) . . . . ?
C14 C2 C10 C12 164(3) . . . . ?
C14 C2 C10 C11 160(3) . . . . ?
C14 C2 C12 C7 -18(3) . . . . ?
C14 C2 C12 C5 -30(8) . . . . ?
C14 C2 C12 C1 -127(18) . . . . ?
C14 C2 C12 C10 -29(6) . . . . ?
C14 C2 C12 C13 108(11) . . . . ?
C14 C2 C13 C7 -3.9(17) . . . . ?
C14 C2 C13 C1 -147(4) . . . . ?
C14 C2 C13 C12 -138(6) . . . . ?
C14 C2 C13 C4 5.2(12) . . . . ?
C14 C8 C9 C7 5.9(12) . . . . ?
C14 C8 C9 C6 -46(9) . . . . ?
C14 C8 C9 C10 0.0 . . . . ?
C14 C8 C4 C7 -17(4) . . . . ?
C14 C8 C4 C13 -9(2) . . . . ?
C11 C6 C5 C1 165(4) . . . . ?
C11 C6 C5 C10 172(5) . . . . ?
C11 C6 C5 C12 163(4) . . . . ?
C11 C6 C9 C7 7(5) . . . . ?
C11 C6 C9 C8 48(10) . . . . ?
C11 C6 C9 C10 -5(2) . . . . ?
C11 C6 C10 C7 169(2) . . . . ?
C11 C6 C10 C3 171.3(15) . . . . ?
C11 C6 C10 C5 -3.0(17) . . . . ?
C11 C6 C10 C1 20(8) . . . . ?
C11 C6 C10 C2 162(4) . . . . ?
C11 C6 C10 C9 175.9(18) . . . . ?
C11 C6 C10 C12 132(7) . . . . ?
C11 C1 C2 C7 5.0(13) . . . . ?
C11 C1 C2 C10 8.3(15) . . . . ?
C11 C1 C2 C12 -68(19) . . . . ?
C11 C1 C2 C13 -132(6) . . . . ?
C11 C1 C2 C14 -8(2) . . . . ?
C11 C1 C10 C7 -169(2) . . . . ?
C11 C1 C10 C3 -164(4) . . . . ?
C11 C1 C10 C6 -20(8) . . . . ?
C11 C1 C10 C5 3.9(16) . . . . ?
C11 C1 C10 C2 -171.3(16) . . . . ?
C11 C1 C10 C9 -167(4) . . . . ?
C11 C1 C10 C12 -164(3) . . . . ?
C11 C1 C12 C7 22(9) . . . . ?
C11 C1 C12 C5 6.5(16) . . . . ?
C11 C1 C12 C2 117(18) . . . . ?
C11 C1 C12 C10 14(3) . . . . ?
C11 C1 C12 C13 -174(15) . . . . ?
C11 C10 C12 C7 169(2) . . . . ?
C11 C10 C12 C5 -4.8(17) . . . . ?
C11 C10 C12 C1 -16(3) . . . . ?
C11 C10 C12 C2 176(4) . . . . ?
C11 C10 C12 C13 166(2) . . . . ?
C4 C7 C3 C6 176.7(12) . . . . ?
C4 C7 C3 C8 1(3) . . . . ?
C4 C7 C3 C10 179.4(15) . . . . ?
C4 C7 C2 C1 -176.7(12) . . . . ?
C4 C7 C2 C10 -179.3(15) . . . . ?
C4 C7 C2 C12 -171(3) . . . . ?
C4 C7 C2 C13 -16(3) . . . . ?
C4 C7 C2 C14 -10(2) . . . . ?
C4 C7 C8 C3 -179(2) . . . . ?
C4 C7 C8 C9 -176.7(14) . . . . ?
C4 C7 C8 C14 11(3) . . . . ?
C4 C7 C9 C6 170(3) . . . . ?
C4 C7 C9 C8 4.2(18) . . . . ?
C4 C7 C9 C10 179.1(17) . . . . ?
C4 C7 C12 C5 -175.6(16) . . . . ?
C4 C7 C12 C1 173(6) . . . . ?
C4 C7 C12 C2 12(4) . . . . ?
C4 C7 C12 C10 -179(2) . . . . ?
C4 C7 C12 C13 -2(2) . . . . ?
C4 C7 C13 C1 177.7(12) . . . . ?
C4 C7 C13 C2 166(3) . . . . ?
C4 C7 C13 C12 178.6(13) . . . . ?
C4 C7 C13 C14 -7.3(19) . . . . ?
C4 C7 C14 C2 161(4) . . . . ?
C4 C7 C14 C8 -25(6) . . . . ?
C4 C7 C14 C13 164(4) . . . . ?
C4 C8 C9 C7 -5(2) . . . . ?
C4 C8 C9 C6 -57(9) . . . . ?
C4 C8 C9 C10 -11(3) . . . . ?
C4 C8 C14 C7 156(5) . . . . ?
C4 C8 C14 C2 161(4) . . . . ?
C4 C8 C14 C13 165(4) . . . . ?
C4 C13 C14 C7 -122(11) . . . . ?
C4 C13 C14 C2 -115(11) . . . . ?
C4 C13 C14 C8 -128(11) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
