# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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. 
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data_EMIM_BArF
_database_code_depnum_ccdc_archive 'CCDC 1514180'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C6 H11 N2'
_chemical_formula_sum            'C38 H23 B F24 N2'
_chemical_formula_weight         974.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.112(6)
_cell_length_b                   9.100(2)
_cell_length_c                   19.022(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.852(5)
_cell_angle_gamma                90
_cell_volume                     3941.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4888
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      31.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            9972
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             4018
_reflns_number_gt                3467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
An isotropic restraint was applied to some of the disordered fluorine and 
carbon atoms. DFIX was used to retain sensible bond lengths in the disorder 
model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+12.3405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4018
_refine_ls_number_parameters     376
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.2055
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
C1 C 0.00087(11) 0.0921(3) 0.82018(13) 0.0192(5) Uani 1 1 d . U . . .
C2 C 0.03772(12) 0.0701(3) 0.88573(14) 0.0221(6) Uani 1 1 d . U . . .
H2 H 0.0649 -0.0091 0.8905 0.027 Uiso 1 1 calc R U . . .
C3 C 0.03577(13) 0.1612(3) 0.94456(14) 0.0235(6) Uani 1 1 d . U . . .
C4 C -0.00356(13) 0.2769(3) 0.94042(14) 0.0237(6) Uani 1 1 d . U . . .
H4 H -0.0053 0.3380 0.9805 0.028 Uiso 1 1 calc R U . . .
C5 C -0.04045(12) 0.3009(3) 0.87558(14) 0.0227(6) Uani 1 1 d . U . . .
C6 C -0.03766(12) 0.2111(3) 0.81692(13) 0.0206(5) Uani 1 1 d . U . . .
H6 H -0.0629 0.2316 0.7731 0.025 Uiso 1 1 calc R U . . .
C7 C 0.07934(15) 0.1387(3) 1.01149(16) 0.0315(7) Uani 1 1 d . U . . .
C8 C -0.08180(14) 0.4290(4) 0.86745(16) 0.0312(7) Uani 1 1 d . U . . .
C9 C 0.05863(11) -0.1198(3) 0.76150(13) 0.0182(5) Uani 1 1 d . U . . .
C10 C 0.10776(11) -0.0950(3) 0.72870(13) 0.0200(5) Uani 1 1 d . U . . .
H10 H 0.1070 -0.0147 0.6966 0.024 Uiso 1 1 calc R U . . .
C11 C 0.15709(12) -0.1830(3) 0.74131(14) 0.0230(6) Uani 1 1 d . U . . .
C12 C 0.16041(12) -0.3028(3) 0.78782(15) 0.0243(6) Uani 1 1 d . U . . .
H12 H 0.1943 -0.3636 0.7964 0.029 Uiso 1 1 calc R U . . .
C13 C 0.11285(12) -0.3294(3) 0.82071(14) 0.0228(6) Uani 1 1 d . U . . .
C14 C 0.06283(12) -0.2409(3) 0.80784(13) 0.0205(5) Uani 1 1 d . U . . .
H14 H 0.0307 -0.2633 0.8311 0.025 Uiso 1 1 calc R U . . .
C15 C 0.20780(12) -0.1536(4) 0.70404(16) 0.0321(7) Uani 1 1 d D U . . .
C16 C 0.11366(13) -0.4599(3) 0.86885(16) 0.0307(7) Uani 1 1 d D U . . .
B1 B 0.0000 -0.0141(5) 0.7500 0.0179(8) Uani 1 2 d S TU P . .
F1 F 0.09210(10) -0.0032(2) 1.02489(10) 0.0426(5) Uani 1 1 d . U . . .
F2 F 0.12967(11) 0.2069(3) 1.00928(12) 0.0616(7) Uani 1 1 d . U . . .
F3 F 0.06064(12) 0.1898(3) 1.06938(10) 0.0592(7) Uani 1 1 d . U . . .
F4 F -0.05821(10) 0.5473(2) 0.83761(12) 0.0491(6) Uani 1 1 d . U . . .
F5 F -0.09353(11) 0.4788(3) 0.92910(10) 0.0501(6) Uani 1 1 d . U . . .
F6 F -0.13149(9) 0.4045(3) 0.82294(12) 0.0489(6) Uani 1 1 d . U . . .
F7A F 0.2016(2) -0.0346(8) 0.6616(4) 0.0533(16) Uani 0.649(15) 1 d . U P A 1
F8A F 0.2140(4) -0.2637(7) 0.6573(4) 0.068(2) Uani 0.649(15) 1 d . U P A 1
F9A F 0.2586(3) -0.1361(12) 0.7459(4) 0.065(2) Uani 0.649(15) 1 d D U P A 1
F10A F 0.1681(2) -0.5211(7) 0.8829(5) 0.0545(16) Uani 0.649(15) 1 d . U P A 1
F11A F 0.0809(3) -0.5686(7) 0.8358(4) 0.0426(15) Uani 0.649(15) 1 d D U P A 1
F12A F 0.0956(5) -0.4319(11) 0.9285(3) 0.067(2) Uani 0.649(15) 1 d D U P A 1
F7B F 0.2162(6) -0.0104(11) 0.6985(11) 0.075(4) Uani 0.351(15) 1 d . U P A 2
F8B F 0.2046(5) -0.2082(17) 0.6408(4) 0.055(3) Uani 0.351(15) 1 d D U P A 2
F9B F 0.2574(4) -0.2059(16) 0.7422(6) 0.050(3) Uani 0.351(15) 1 d D U P A 2
F10B F 0.1633(5) -0.4791(17) 0.9146(8) 0.061(3) Uani 0.351(15) 1 d . U P A 2
F11B F 0.1001(7) -0.5882(11) 0.8393(8) 0.051(3) Uani 0.351(15) 1 d D U P A 2
F12B F 0.0744(5) -0.4462(18) 0.9146(6) 0.043(3) Uani 0.351(15) 1 d D U P A 2
C17 C 0.2016(4) 0.0475(10) 0.8996(4) 0.0517(12) Uani 0.5 1 d . U P B -1
H17A H 0.1931 0.1522 0.8916 0.078 Uiso 0.5 1 calc R U P B -1
H17B H 0.1649 -0.0063 0.8997 0.078 Uiso 0.5 1 calc R U P B -1
H17C H 0.2211 0.0097 0.8614 0.078 Uiso 0.5 1 calc R U P B -1
C18 C 0.2409(4) 0.0275(9) 0.9694(4) 0.0498(9) Uani 0.5 1 d . U P B -1
H18A H 0.2787 0.0785 0.9695 0.060 Uiso 0.5 1 calc R U P B -1
H18B H 0.2223 0.0681 1.0084 0.060 Uiso 0.5 1 calc R U P B -1
N1 N 0.2500(3) -0.1251(5) 0.9788(3) 0.0486(7) Uani 0.5 1 d G U P B -1
C19 C 0.2826(2) -0.2174(6) 0.9397(3) 0.0479(8) Uani 0.5 1 d G U P B -1
H19 H 0.2994 -0.1892 0.8995 0.058 Uiso 0.5 1 calc R U P B -1
C20 C 0.2858(2) -0.3592(5) 0.9713(3) 0.0481(8) Uani 0.5 1 d G U P B -1
H20 H 0.3050 -0.4425 0.9559 0.058 Uiso 0.5 1 calc R U P B -1
N2 N 0.2551(3) -0.3546(5) 1.0299(3) 0.0477(8) Uani 0.5 1 d G U P B -1
C21 C 0.2330(3) -0.2099(6) 1.0345(3) 0.0483(8) Uani 0.5 1 d G U P B -1
H21 H 0.2108 -0.1759 1.0689 0.058 Uiso 0.5 1 calc R U P B -1
C22 C 0.2484(4) -0.4727(9) 1.0761(4) 0.0503(11) Uani 0.5 1 d . U P B -1
H22A H 0.2661 -0.5615 1.0598 0.076 Uiso 0.5 1 calc R U P B -1
H22B H 0.2065 -0.4900 1.0758 0.076 Uiso 0.5 1 calc R U P B -1
H22C H 0.2678 -0.4486 1.1246 0.076 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.397(4) . ?
C1 C2 1.399(4) . ?
C1 B1 1.646(3) . ?
C2 C3 1.399(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 C7 1.496(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C8 1.498(4) . ?
C6 H6 0.9500 . ?
C7 F2 1.326(4) . ?
C7 F3 1.334(4) . ?
C7 F1 1.339(4) . ?
C8 F6 1.324(4) . ?
C8 F5 1.328(3) . ?
C8 F4 1.373(4) . ?
C9 C14 1.404(4) . ?
C9 C10 1.404(4) . ?
C9 B1 1.645(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(4) . ?
C11 C15 1.494(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 C16 1.498(4) . ?
C14 H14 0.9500 . ?
C15 F8B 1.292(8) . ?
C15 F9A 1.310(6) . ?
C15 F7B 1.325(11) . ?
C15 F9B 1.336(8) . ?
C15 F7A 1.344(6) . ?
C15 F8A 1.362(6) . ?
C16 F12A 1.299(6) . ?
C16 F11B 1.311(8) . ?
C16 F10B 1.328(9) . ?
C16 F11A 1.337(6) . ?
C16 F10A 1.361(6) . ?
C16 F12B 1.367(8) . ?
B1 C9 1.645(4) 2_556 ?
B1 C1 1.646(3) 2_556 ?
C17 C18 1.486(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.411(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N1 C21 1.4200 . ?
N1 C19 1.4200 . ?
C19 C20 1.4200 . ?
C19 H19 0.9500 . ?
C20 N2 1.4200 . ?
C20 H20 0.9500 . ?
N2 C22 1.414(9) . ?
N2 C21 1.4200 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C6 C1 C2 115.9(2) . . ?
C6 C1 B1 120.0(2) . . ?
C2 C1 B1 124.1(2) . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 C7 119.5(3) . . ?
C2 C3 C7 119.4(3) . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 C8 119.8(2) . . ?
C6 C5 C8 119.3(2) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
F2 C7 F3 105.8(3) . . ?
F2 C7 F1 106.9(3) . . ?
F3 C7 F1 105.7(3) . . ?
F2 C7 C3 112.1(3) . . ?
F3 C7 C3 112.9(3) . . ?
F1 C7 C3 112.8(2) . . ?
F6 C8 F5 109.6(3) . . ?
F6 C8 F4 103.3(3) . . ?
F5 C8 F4 104.6(3) . . ?
F6 C8 C5 113.8(3) . . ?
F5 C8 C5 113.4(3) . . ?
F4 C8 C5 111.2(3) . . ?
C14 C9 C10 115.5(2) . . ?
C14 C9 B1 120.6(2) . . ?
C10 C9 B1 123.9(2) . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 C15 120.4(3) . . ?
C12 C11 C15 118.5(3) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 C16 119.3(3) . . ?
C14 C13 C16 119.2(3) . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
F8B C15 F7B 106.9(8) . . ?
F8B C15 F9B 106.0(8) . . ?
F7B C15 F9B 105.6(8) . . ?
F9A C15 F7A 105.0(4) . . ?
F9A C15 F8A 107.6(5) . . ?
F7A C15 F8A 102.3(4) . . ?
F8B C15 C11 116.7(6) . . ?
F9A C15 C11 115.3(4) . . ?
F7B C15 C11 110.6(5) . . ?
F9B C15 C11 110.4(6) . . ?
F7A C15 C11 114.7(3) . . ?
F8A C15 C11 110.9(4) . . ?
F11B C16 F10B 106.2(8) . . ?
F12A C16 F11A 108.4(6) . . ?
F12A C16 F10A 109.4(4) . . ?
F11A C16 F10A 102.7(4) . . ?
F11B C16 F12B 102.7(9) . . ?
F10B C16 F12B 100.8(7) . . ?
F12A C16 C13 114.0(5) . . ?
F11B C16 C13 117.9(8) . . ?
F10B C16 C13 115.1(5) . . ?
F11A C16 C13 110.7(4) . . ?
F10A C16 C13 111.1(3) . . ?
F12B C16 C13 112.1(7) . . ?
C9 B1 C9 108.5(3) 2_556 . ?
C9 B1 C1 109.88(12) 2_556 2_556 ?
C9 B1 C1 110.28(12) . 2_556 ?
C9 B1 C1 110.29(12) 2_556 . ?
C9 B1 C1 109.88(12) . . ?
C1 B1 C1 108.0(3) 2_556 . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C17 106.8(7) . . ?
N1 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
N1 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C18 N1 C21 125.0(5) . . ?
C18 N1 C19 126.7(5) . . ?
C21 N1 C19 108.0 . . ?
C20 C19 N1 108.0 . . ?
C20 C19 H19 126.0 . . ?
N1 C19 H19 126.0 . . ?
N2 C20 C19 108.0 . . ?
N2 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
C22 N2 C20 126.0(5) . . ?
C22 N2 C21 126.0(5) . . ?
C20 N2 C21 108.0 . . ?
N1 C21 N2 108.0 . . ?
N1 C21 H21 126.0 . . ?
N2 C21 H21 126.0 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C6 C1 C2 C3 0.4(4) . . . . ?
B1 C1 C2 C3 -178.2(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C7 -175.5(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C7 C3 C4 C5 175.3(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C8 -177.2(3) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C8 C5 C6 C1 178.4(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
B1 C1 C6 C5 177.3(2) . . . . ?
C4 C3 C7 F2 -92.0(3) . . . . ?
C2 C3 C7 F2 84.3(4) . . . . ?
C4 C3 C7 F3 27.4(4) . . . . ?
C2 C3 C7 F3 -156.3(3) . . . . ?
C4 C3 C7 F1 147.2(3) . . . . ?
C2 C3 C7 F1 -36.5(4) . . . . ?
C4 C5 C8 F6 -148.0(3) . . . . ?
C6 C5 C8 F6 34.9(4) . . . . ?
C4 C5 C8 F5 -21.7(4) . . . . ?
C6 C5 C8 F5 161.2(3) . . . . ?
C4 C5 C8 F4 95.9(3) . . . . ?
C6 C5 C8 F4 -81.2(3) . . . . ?
C14 C9 C10 C11 -0.3(4) . . . . ?
B1 C9 C10 C11 177.8(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C9 C10 C11 C15 178.9(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C15 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C16 177.7(2) . . . . ?
C12 C13 C14 C9 -0.7(4) . . . . ?
C16 C13 C14 C9 -177.9(2) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
B1 C9 C14 C13 -177.6(2) . . . . ?
C10 C11 C15 F8B -84.1(8) . . . . ?
C12 C11 C15 F8B 94.6(8) . . . . ?
C10 C11 C15 F9A 124.9(6) . . . . ?
C12 C11 C15 F9A -56.3(7) . . . . ?
C10 C11 C15 F7B 38.3(11) . . . . ?
C12 C11 C15 F7B -143.0(10) . . . . ?
C10 C11 C15 F9B 154.8(8) . . . . ?
C12 C11 C15 F9B -26.5(8) . . . . ?
C10 C11 C15 F7A 2.7(5) . . . . ?
C12 C11 C15 F7A -178.6(5) . . . . ?
C10 C11 C15 F8A -112.5(5) . . . . ?
C12 C11 C15 F8A 66.2(6) . . . . ?
C12 C13 C16 F12A 135.1(6) . . . . ?
C14 C13 C16 F12A -47.6(6) . . . . ?
C12 C13 C16 F11B -81.3(9) . . . . ?
C14 C13 C16 F11B 96.0(9) . . . . ?
C12 C13 C16 F10B 45.4(10) . . . . ?
C14 C13 C16 F10B -137.3(10) . . . . ?
C12 C13 C16 F11A -102.5(5) . . . . ?
C14 C13 C16 F11A 74.8(5) . . . . ?
C12 C13 C16 F10A 11.0(5) . . . . ?
C14 C13 C16 F10A -171.7(5) . . . . ?
C12 C13 C16 F12B 159.8(7) . . . . ?
C14 C13 C16 F12B -22.8(7) . . . . ?
C14 C9 B1 C9 -45.75(19) . . . 2_556 ?
C10 C9 B1 C9 136.2(3) . . . 2_556 ?
C14 C9 B1 C1 -166.1(2) . . . 2_556 ?
C10 C9 B1 C1 15.8(3) . . . 2_556 ?
C14 C9 B1 C1 74.9(3) . . . . ?
C10 C9 B1 C1 -103.2(2) . . . . ?
C6 C1 B1 C9 -73.5(3) . . . 2_556 ?
C2 C1 B1 C9 105.1(3) . . . 2_556 ?
C6 C1 B1 C9 167.0(2) . . . . ?
C2 C1 B1 C9 -14.4(3) . . . . ?
C6 C1 B1 C1 46.61(19) . . . 2_556 ?
C2 C1 B1 C1 -134.8(3) . . . 2_556 ?
C17 C18 N1 C21 -117.7(6) . . . . ?
C17 C18 N1 C19 69.4(8) . . . . ?
C18 N1 C19 C20 174.0(7) . . . . ?
C21 N1 C19 C20 0.0 . . . . ?
N1 C19 C20 N2 0.0 . . . . ?
C19 C20 N2 C22 -179.3(7) . . . . ?
C19 C20 N2 C21 0.0 . . . . ?
C18 N1 C21 N2 -174.1(7) . . . . ?
C19 N1 C21 N2 0.0 . . . . ?
C22 N2 C21 N1 179.3(7) . . . . ?
C20 N2 C21 N1 0.0 . . . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_edmim_barf
_database_code_depnum_ccdc_archive 'CCDC 1514181'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H13 N2, C32 H12 B F24'
_chemical_formula_sum            'C39 H25 B F24 N2'
_chemical_formula_weight         988.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.113(15)
_cell_length_b                   9.231(6)
_cell_length_c                   19.075(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.128(11)
_cell_angle_gamma                90
_cell_volume                     4006(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5837
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9862
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'

_exptl_special_details           
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            8298
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3522
_reflns_number_gt                2602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
An isotropic restraint was applied to some of the disordered fluorine and
carbon atoms. DFIX was used to retain sensible bond lengths in the disorder
model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+16.3988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3522
_refine_ls_number_parameters     370
_refine_ls_number_restraints     493
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.94178(19) 0.8871(4) 0.2351(2) 0.0176(9) Uani 1 1 d . U . . .
C2 C 0.93877(18) 0.7719(4) 0.1869(2) 0.0188(9) Uani 1 1 d . U . . .
H2 H 0.9712 0.7554 0.1636 0.023 Uiso 1 1 calc R U . . .
C3 C 0.89032(19) 0.6805(4) 0.1718(2) 0.0194(9) Uani 1 1 d . U . . .
C4 C 0.84237(19) 0.7002(5) 0.2055(2) 0.0224(10) Uani 1 1 d . U . . .
H4 H 0.8093 0.6377 0.1959 0.027 Uiso 1 1 calc R U . . .
C5 C 0.84410(18) 0.8130(5) 0.2532(2) 0.0210(10) Uani 1 1 d . U . . .
C6 C 0.89281(18) 0.9043(5) 0.2681(2) 0.0188(9) Uani 1 1 d . U . . .
H6 H 0.8927 0.9802 0.3017 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8905(2) 0.5567(5) 0.1220(2) 0.0253(10) Uani 1 1 d . U . . .
C8 C 0.7931(2) 0.8355(6) 0.2906(3) 0.0336(12) Uani 1 1 d . U . . .
C9 C 1.00202(19) 1.0990(4) 0.1816(2) 0.0186(9) Uani 1 1 d . U . . .
C10 C 0.96757(19) 1.0815(5) 0.1143(2) 0.0202(10) Uani 1 1 d . U . . .
H10 H 0.9406 1.0031 0.1069 0.024 Uiso 1 1 calc R U . . .
C11 C 0.97099(19) 1.1738(5) 0.0575(2) 0.0200(10) Uani 1 1 d . U . . .
C12 C 1.00936(18) 1.2902(5) 0.0652(2) 0.0204(10) Uani 1 1 d . U . . .
H12 H 1.0117 1.3537 0.0267 0.024 Uiso 1 1 calc R U . . .
C13 C 1.04430(18) 1.3106(5) 0.1314(2) 0.0191(9) Uani 1 1 d . U . . .
C14 C 1.04069(18) 1.2176(4) 0.1880(2) 0.0193(10) Uani 1 1 d . U . . .
H14 H 1.0653 1.2350 0.2326 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9304(2) 1.1545(5) -0.0116(2) 0.0274(11) Uani 1 1 d . U . . .
F11 F 1.13445(11) 1.4123(3) 0.18958(14) 0.0325(7) Uani 1 1 d . U . . .
B1 B 1.0000 0.9925(7) 0.2500 0.0212(15) Uani 1 2 d S TU P . .
F1 F 0.83684(13) 0.5250(4) 0.08609(18) 0.0614(10) Uani 1 1 d . U . . .
F2 F 0.91022(14) 0.4345(3) 0.15493(15) 0.0479(9) Uani 1 1 d . U . . .
F3 F 0.92408(15) 0.5777(3) 0.07289(15) 0.0481(9) Uani 1 1 d . U . . .
F4A F 0.7633(4) 0.9613(9) 0.2643(5) 0.072(3) Uani 0.491(8) 1 d . U P A 1
F5A F 0.7501(4) 0.7364(10) 0.2737(6) 0.070(3) Uani 0.491(8) 1 d . U P A 1
F6A F 0.8049(3) 0.8531(14) 0.3552(4) 0.065(3) Uani 0.491(8) 1 d . U P A 1
F4B F 0.7927(3) 0.7264(10) 0.3428(4) 0.066(3) Uani 0.509(8) 1 d . U P A 2
F5B F 0.7963(4) 0.9510(9) 0.3328(6) 0.068(3) Uani 0.509(8) 1 d . U P A 2
F6B F 0.7431(3) 0.8246(13) 0.2535(4) 0.064(3) Uani 0.509(8) 1 d . U P A 2
F7 F 0.87754(13) 1.2169(3) -0.01182(15) 0.0439(8) Uani 1 1 d . U . . .
F8 F 0.91843(12) 1.0134(3) -0.02719(13) 0.0338(7) Uani 1 1 d . U . . .
F9 F 0.95111(13) 1.2089(3) -0.06719(13) 0.0410(8) Uani 1 1 d . U . . .
F10 F 1.10004(12) 1.4885(3) 0.08395(14) 0.0368(7) Uani 1 1 d . U . . .
F12 F 1.05845(12) 1.5513(3) 0.17183(14) 0.0313(7) Uani 1 1 d . U . . .
C17 C 0.7331(4) 0.7370(11) 0.0140(6) 0.039(2) Uani 0.5 1 d D U P B -1
C18 C 0.7826(5) 0.7140(18) -0.0717(7) 0.062(3) Uani 0.5 1 d D U P B -1
H18 H 0.7978 0.6761 -0.1111 0.074 Uiso 0.5 1 calc R U P B -1
C19 C 0.7990(7) 0.840(2) -0.0371(8) 0.069(5) Uani 0.5 1 d D U P B -1
H19 H 0.8271 0.9074 -0.0483 0.083 Uiso 0.5 1 calc R U P B -1
C20 C 0.7674(9) 0.9773(17) 0.0679(12) 0.091(7) Uani 0.5 1 d . U P B -1
H20A H 0.7340 1.0408 0.0507 0.136 Uiso 0.5 1 calc R U P B -1
H20B H 0.8041 1.0321 0.0709 0.136 Uiso 0.5 1 calc R U P B -1
H20C H 0.7641 0.9402 0.1152 0.136 Uiso 0.5 1 calc R U P B -1
C21 C 0.6916(8) 0.7060(16) 0.0634(9) 0.047(4) Uani 0.5 1 d . U P B -1
H21A H 0.7069 0.7477 0.1102 0.071 Uiso 0.5 1 calc R U P B -1
H21B H 0.6873 0.6010 0.0680 0.071 Uiso 0.5 1 calc R U P B -1
H21C H 0.6532 0.7490 0.0446 0.071 Uiso 0.5 1 calc R U P B -1
C22 C 0.7052(7) 0.5241(15) -0.0670(13) 0.065(5) Uani 0.5 1 d D U P B -1
H22A H 0.6978 0.5239 -0.1198 0.078 Uiso 0.5 1 calc R U P B -1
H22B H 0.6669 0.5256 -0.0506 0.078 Uiso 0.5 1 calc R U P B -1
C23 C 0.7401(8) 0.3906(17) -0.0386(10) 0.108(6) Uani 0.5 1 d D U P B -1
H23A H 0.7814 0.4043 -0.0424 0.162 Uiso 0.5 1 calc R U P B -1
H23B H 0.7245 0.3057 -0.0665 0.162 Uiso 0.5 1 calc R U P B -1
H23C H 0.7368 0.3759 0.0114 0.162 Uiso 0.5 1 calc R U P B -1
N1 N 0.7404(10) 0.651(2) -0.0398(10) 0.049(4) Uani 0.5 1 d D U P B -1
N2 N 0.7675(9) 0.8515(19) 0.0169(9) 0.051(3) Uani 0.5 1 d D U P B -1
C16 C 1.0839(2) 1.4395(5) 0.1443(2) 0.0261(10) Uani 1 1 d . 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
C1 C6 1.398(6) . ?
C1 C2 1.399(6) . ?
C1 B1 1.644(6) . ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C7 1.487(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 C8 1.495(6) . ?
C6 H6 0.9500 . ?
C7 F3 1.332(5) . ?
C7 F2 1.332(5) . ?
C7 F1 1.338(5) . ?
C8 F6A 1.226(8) . ?
C8 F6B 1.248(8) . ?
C8 F5B 1.331(9) . ?
C8 F5A 1.348(9) . ?
C8 F4A 1.397(8) . ?
C8 F4B 1.418(9) . ?
C9 C10 1.396(6) . ?
C9 C14 1.405(6) . ?
C9 B1 1.641(6) . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(6) . ?
C11 C15 1.487(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(6) . ?
C13 C16 1.495(6) . ?
C14 H14 0.9500 . ?
C15 F9 1.336(5) . ?
C15 F7 1.350(5) . ?
C15 F8 1.354(5) . ?
F11 C16 1.349(5) . ?
B1 C9 1.641(6) 2_755 ?
B1 C1 1.644(6) 2_755 ?
F10 C16 1.348(5) . ?
F12 C16 1.340(5) . ?
C17 N2 1.319(9) . ?
C17 N1 1.329(9) . ?
C17 C21 1.486(16) . ?
C18 C19 1.36(2) . ?
C18 N1 1.366(9) . ?
C18 H18 0.9500 . ?
C19 N2 1.365(10) . ?
C19 H19 0.9500 . ?
C20 N2 1.51(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.471(10) . ?
C22 C23 1.519(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C6 C1 C2 115.6(4) . . ?
C6 C1 B1 123.9(4) . . ?
C2 C1 B1 120.5(4) . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 C7 119.2(4) . . ?
C2 C3 C7 120.5(4) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 C8 119.0(4) . . ?
C6 C5 C8 119.7(4) . . ?
C5 C6 C1 121.9(4) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
F3 C7 F2 105.1(4) . . ?
F3 C7 F1 105.9(4) . . ?
F2 C7 F1 105.4(4) . . ?
F3 C7 C3 113.9(4) . . ?
F2 C7 C3 112.8(4) . . ?
F1 C7 C3 112.9(4) . . ?
F6B C8 F5B 110.8(7) . . ?
F6A C8 F5A 110.7(8) . . ?
F6A C8 F4A 104.9(7) . . ?
F5A C8 F4A 100.5(7) . . ?
F6B C8 F4B 102.8(7) . . ?
F5B C8 F4B 98.7(7) . . ?
F6A C8 C5 116.4(5) . . ?
F6B C8 C5 116.6(6) . . ?
F5B C8 C5 115.7(5) . . ?
F5A C8 C5 113.8(6) . . ?
F4A C8 C5 108.9(5) . . ?
F4B C8 C5 109.9(5) . . ?
C10 C9 C14 115.0(4) . . ?
C10 C9 B1 124.8(4) . . ?
C14 C9 B1 120.3(4) . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 C15 118.7(4) . . ?
C10 C11 C15 120.2(4) . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 C16 119.9(4) . . ?
C14 C13 C16 118.8(4) . . ?
C13 C14 C9 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
F9 C15 F7 106.7(4) . . ?
F9 C15 F8 106.0(4) . . ?
F7 C15 F8 105.1(4) . . ?
F9 C15 C11 113.6(4) . . ?
F7 C15 C11 112.4(4) . . ?
F8 C15 C11 112.5(4) . . ?
C9 B1 C9 106.4(5) . 2_755 ?
C9 B1 C1 110.7(2) . . ?
C9 B1 C1 110.8(2) 2_755 . ?
C9 B1 C1 110.8(2) . 2_755 ?
C9 B1 C1 110.7(2) 2_755 2_755 ?
C1 B1 C1 107.5(5) . 2_755 ?
N2 C17 N1 110.6(10) . . ?
N2 C17 C21 125.4(11) . . ?
N1 C17 C21 124.0(9) . . ?
C19 C18 N1 107.8(13) . . ?
C19 C18 H18 126.1 . . ?
N1 C18 H18 126.1 . . ?
C18 C19 N2 107.1(14) . . ?
C18 C19 H19 126.5 . . ?
N2 C19 H19 126.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 107.2(16) . . ?
N1 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
N1 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 N1 C18 106.8(11) . . ?
C17 N1 C22 127.6(13) . . ?
C18 N1 C22 125.1(14) . . ?
C17 N2 C19 107.7(13) . . ?
C17 N2 C20 124.9(14) . . ?
C19 N2 C20 127.3(14) . . ?
F12 C16 F10 106.5(4) . . ?
F12 C16 F11 106.4(4) . . ?
F10 C16 F11 105.8(4) . . ?
F12 C16 C13 112.2(4) . . ?
F10 C16 C13 112.3(4) . . ?
F11 C16 C13 113.1(4) . . ?

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
C6 C1 C2 C3 0.7(6) . . . . ?
B1 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C7 -177.9(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C7 C3 C4 C5 177.9(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 C8 -179.5(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C8 C5 C6 C1 179.5(4) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
B1 C1 C6 C5 179.3(4) . . . . ?
C4 C3 C7 F3 154.7(4) . . . . ?
C2 C3 C7 F3 -28.2(6) . . . . ?
C4 C3 C7 F2 -85.6(5) . . . . ?
C2 C3 C7 F2 91.6(5) . . . . ?
C4 C3 C7 F1 33.8(6) . . . . ?
C2 C3 C7 F1 -149.0(4) . . . . ?
C4 C5 C8 F6A 132.0(8) . . . . ?
C6 C5 C8 F6A -46.7(10) . . . . ?
C4 C5 C8 F6B -43.4(9) . . . . ?
C6 C5 C8 F6B 137.9(8) . . . . ?
C4 C5 C8 F5B -176.4(7) . . . . ?
C6 C5 C8 F5B 4.9(9) . . . . ?
C4 C5 C8 F5A 1.5(9) . . . . ?
C6 C5 C8 F5A -177.2(7) . . . . ?
C4 C5 C8 F4A -109.7(7) . . . . ?
C6 C5 C8 F4A 71.5(7) . . . . ?
C4 C5 C8 F4B 73.0(7) . . . . ?
C6 C5 C8 F4B -105.8(7) . . . . ?
C14 C9 C10 C11 0.1(6) . . . . ?
B1 C9 C10 C11 -179.5(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C9 C10 C11 C15 -176.2(4) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C15 C11 C12 C13 176.3(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C11 C12 C13 C16 -176.3(4) . . . . ?
C12 C13 C14 C9 0.0(7) . . . . ?
C16 C13 C14 C9 176.2(4) . . . . ?
C10 C9 C14 C13 0.0(6) . . . . ?
B1 C9 C14 C13 179.6(4) . . . . ?
C12 C11 C15 F9 27.9(6) . . . . ?
C10 C11 C15 F9 -156.2(4) . . . . ?
C12 C11 C15 F7 -93.4(5) . . . . ?
C10 C11 C15 F7 82.5(5) . . . . ?
C12 C11 C15 F8 148.2(4) . . . . ?
C10 C11 C15 F8 -35.8(6) . . . . ?
C10 C9 B1 C9 -134.1(5) . . . 2_755 ?
C14 C9 B1 C9 46.4(3) . . . 2_755 ?
C10 C9 B1 C1 -13.6(6) . . . . ?
C14 C9 B1 C1 166.8(4) . . . . ?
C10 C9 B1 C1 105.5(4) . . . 2_755 ?
C14 C9 B1 C1 -74.0(5) . . . 2_755 ?
C6 C1 B1 C9 -107.4(4) . . . . ?
C2 C1 B1 C9 72.6(5) . . . . ?
C6 C1 B1 C9 10.4(5) . . . 2_755 ?
C2 C1 B1 C9 -169.6(4) . . . 2_755 ?
C6 C1 B1 C1 131.5(4) . . . 2_755 ?
C2 C1 B1 C1 -48.5(3) . . . 2_755 ?
N1 C18 C19 N2 1.4(17) . . . . ?
N2 C17 N1 C18 1(3) . . . . ?
C21 C17 N1 C18 -178.8(16) . . . . ?
N2 C17 N1 C22 -171.3(14) . . . . ?
C21 C17 N1 C22 9(4) . . . . ?
C19 C18 N1 C17 -2(2) . . . . ?
C19 C18 N1 C22 171(2) . . . . ?
C23 C22 N1 C17 -102(3) . . . . ?
C23 C22 N1 C18 87(3) . . . . ?
N1 C17 N2 C19 0(3) . . . . ?
C21 C17 N2 C19 179.6(19) . . . . ?
N1 C17 N2 C20 175.1(13) . . . . ?
C21 C17 N2 C20 -5(3) . . . . ?
C18 C19 N2 C17 -1(2) . . . . ?
C18 C19 N2 C20 -176(2) . . . . ?
C12 C13 C16 F12 93.4(5) . . . . ?
C14 C13 C16 F12 -82.8(5) . . . . ?
C12 C13 C16 F10 -26.5(6) . . . . ?
C14 C13 C16 F10 157.3(4) . . . . ?
C12 C13 C16 F11 -146.2(4) . . . . ?
C14 C13 C16 F11 37.7(6) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_hmim_barf
_database_code_depnum_ccdc_archive 'CCDC 1514182'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H19 N2, C32 H12 B F24'
_chemical_formula_sum            'C42 H31 B F24 N2'
_chemical_formula_weight         1030.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.901(9)
_cell_length_b                   13.222(7)
_cell_length_c                   16.877(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.131(10)
_cell_angle_gamma                90.00
_cell_volume                     4185(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10465
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      34.9

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9882
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25672
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9518
_reflns_number_gt                6799
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0579P)²+2.9240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9518
_refine_ls_number_parameters     624
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24044(16) 0.9793(2) 0.14501(18) 0.0199(6) Uani 1 1 d . . .
C2 C 0.18943(16) 0.9015(2) 0.13212(19) 0.0218(7) Uani 1 1 d . . .
H2 H 0.1528 0.9069 0.0884 0.026 Uiso 1 1 calc R . .
C3 C 0.19092(16) 0.8173(2) 0.18123(19) 0.0219(7) Uani 1 1 d . . .
C4 C 0.24335(16) 0.8057(2) 0.24537(19) 0.0229(7) Uani 1 1 d . . .
H4 H 0.2446 0.7474 0.2784 0.028 Uiso 1 1 calc R . .
C5 C 0.29399(16) 0.8813(2) 0.26009(18) 0.0212(7) Uani 1 1 d . . .
C6 C 0.29155(17) 0.9658(2) 0.21185(18) 0.0224(7) Uani 1 1 d . . .
H6 H 0.3261 1.0173 0.2245 0.027 Uiso 1 1 calc R . .
C7 C 0.13563(18) 0.7372(3) 0.1661(2) 0.0287(8) Uani 1 1 d . . .
C8 C 0.35174(18) 0.8726(3) 0.3286(2) 0.0283(8) Uani 1 1 d . . .
C9 C 0.31407(17) 1.1381(2) 0.09686(17) 0.0208(7) Uani 1 1 d . . .
C10 C 0.32336(17) 1.2427(2) 0.09741(18) 0.0220(7) Uani 1 1 d . . .
H10 H 0.2826 1.2847 0.0976 0.026 Uiso 1 1 calc R . .
C11 C 0.38983(17) 1.2885(2) 0.09772(18) 0.0217(7) Uani 1 1 d . . .
C12 C 0.45094(17) 1.2302(3) 0.10156(18) 0.0225(7) Uani 1 1 d . . .
H12 H 0.4967 1.2608 0.1041 0.027 Uiso 1 1 calc R . .
C13 C 0.44349(16) 1.1260(3) 0.10163(18) 0.0213(7) Uani 1 1 d . . .
C14 C 0.37697(16) 1.0812(2) 0.09792(18) 0.0209(7) Uani 1 1 d . . .
H14 H 0.3737 1.0095 0.0960 0.025 Uiso 1 1 calc R . .
C15 C 0.39544(18) 1.4003(3) 0.0975(2) 0.0277(8) Uani 1 1 d . . .
C16 C 0.50934(17) 1.0627(3) 0.11287(19) 0.0254(7) Uani 1 1 d . . .
C17 C 0.17904(16) 1.1583(2) 0.13022(18) 0.0207(7) Uani 1 1 d . . .
C18 C 0.16136(16) 1.1469(2) 0.20735(18) 0.0220(7) Uani 1 1 d . . .
H18 H 0.1810 1.0915 0.2384 0.026 Uiso 1 1 calc R . .
C19 C 0.11622(17) 1.2130(2) 0.24108(19) 0.0224(7) Uani 1 1 d . . .
C20 C 0.08761(17) 1.2958(3) 0.19774(19) 0.0247(7) Uani 1 1 d . . .
H20 H 0.0572 1.3420 0.2203 0.030 Uiso 1 1 calc R . .
C21 C 0.10425(16) 1.3096(3) 0.12116(19) 0.0223(7) Uani 1 1 d . . .
C22 C 0.14843(16) 1.2420(2) 0.08796(19) 0.0229(7) Uani 1 1 d . . .
H22 H 0.1583 1.2528 0.0348 0.027 Uiso 1 1 calc R . .
C23 C 0.10114(18) 1.1941(3) 0.32396(19) 0.0269(7) Uani 1 1 d . . .
C24 C 0.07640(19) 1.3983(3) 0.0734(2) 0.0302(8) Uani 1 1 d . . .
C25 C 0.20663(16) 1.0597(2) -0.00197(18) 0.0201(6) Uani 1 1 d . . .
C26 C 0.13392(16) 1.0415(2) -0.02698(19) 0.0212(7) Uani 1 1 d . . .
H26 H 0.1010 1.0465 0.0110 0.025 Uiso 1 1 calc R . .
C27 C 0.10867(17) 1.0164(2) -0.10530(19) 0.0221(7) Uani 1 1 d . . .
C28 C 0.15400(16) 1.0108(2) -0.16335(18) 0.0220(7) Uani 1 1 d . . .
H28 H 0.1367 0.9938 -0.2170 0.026 Uiso 1 1 calc R . .
C29 C 0.22587(17) 1.0309(2) -0.14043(19) 0.0226(7) Uani 1 1 d . . .
C30 C 0.25132(17) 1.0543(2) -0.06192(18) 0.0200(6) Uani 1 1 d . . .
H30 H 0.3008 1.0671 -0.0484 0.024 Uiso 1 1 calc R . .
C31 C 0.03149(18) 0.9926(3) -0.1266(2) 0.0287(8) Uani 1 1 d . . .
C32 C 0.27584(18) 1.0256(3) -0.2024(2) 0.0277(8) Uani 1 1 d . . .
C33 C 0.1266(3) 0.6083(5) -0.1039(3) 0.088(2) Uani 1 1 d U . .
H33A H 0.1228 0.5422 -0.0785 0.132 Uiso 1 1 calc R . .
H33B H 0.1379 0.5988 -0.1585 0.132 Uiso 1 1 calc R . .
H33C H 0.0812 0.6444 -0.1052 0.132 Uiso 1 1 calc R . .
C34 C 0.23018(19) 0.6333(3) 0.0007(2) 0.0397(10) Uani 1 1 d . . .
H34 H 0.2324 0.5661 0.0208 0.048 Uiso 1 1 calc R . .
C35 C 0.1973(2) 0.7675(4) -0.0697(2) 0.0480(12) Uani 1 1 d . . .
H35 H 0.1718 0.8112 -0.1078 0.058 Uiso 1 1 calc R . .
C36 C 0.2533(3) 0.7923(3) -0.0174(2) 0.0449(11) Uani 1 1 d . . .
H36 H 0.2754 0.8569 -0.0120 0.054 Uiso 1 1 calc R . .
C37 C 0.33184(19) 0.7025(3) 0.0929(2) 0.0366(9) Uani 1 1 d . . .
H37A H 0.3259 0.6407 0.1244 0.044 Uiso 1 1 calc R . .
H37B H 0.3287 0.7615 0.1285 0.044 Uiso 1 1 calc R . .
C38 C 0.40489(18) 0.7009(3) 0.0652(2) 0.0306(8) Uani 1 1 d . . .
H38A H 0.4100 0.7598 0.0302 0.037 Uiso 1 1 calc R . .
H38B H 0.4102 0.6387 0.0339 0.037 Uiso 1 1 calc R . .
C39 C 0.46293(19) 0.7042(3) 0.1364(2) 0.0335(8) Uani 1 1 d . . .
H39A H 0.4586 0.7680 0.1661 0.040 Uiso 1 1 calc R . .
H39B H 0.4557 0.6474 0.1728 0.040 Uiso 1 1 calc R . .
C40 C 0.53730(19) 0.6974(3) 0.1122(2) 0.0320(8) Uani 1 1 d . . .
H40A H 0.5439 0.7532 0.0747 0.038 Uiso 1 1 calc R . .
H40B H 0.5418 0.6329 0.0835 0.038 Uiso 1 1 calc R . .
C41 C 0.59593(19) 0.7029(3) 0.1819(2) 0.0336(8) Uani 1 1 d . . .
H41A H 0.5891 0.6479 0.2200 0.040 Uiso 1 1 calc R . .
H41B H 0.5923 0.7681 0.2101 0.040 Uiso 1 1 calc R . .
C42 C 0.6700(2) 0.6939(3) 0.1560(2) 0.0399(9) Uani 1 1 d . . .
H42A H 0.6752 0.6274 0.1318 0.060 Uiso 1 1 calc R . .
H42B H 0.7061 0.7018 0.2026 0.060 Uiso 1 1 calc R . .
H42C H 0.6764 0.7468 0.1168 0.060 Uiso 1 1 calc R . .
B1 B 0.23538(19) 1.0838(3) 0.0923(2) 0.0215(7) Uani 1 1 d . . .
N1 N 0.18339(17) 0.6674(3) -0.05816(19) 0.0449(9) Uani 1 1 d . . .
N2 N 0.27335(16) 0.7082(2) 0.02709(17) 0.0304(7) Uani 1 1 d . . .
F1 F 0.09187(11) 0.74842(16) 0.09885(12) 0.0388(5) Uani 1 1 d . . .
F2 F 0.16491(12) 0.64435(16) 0.16254(14) 0.0444(6) Uani 1 1 d . . .
F3 F 0.09472(12) 0.73075(19) 0.22547(13) 0.0481(6) Uani 1 1 d . . .
F4 F 0.36163(11) 0.77869(16) 0.35595(13) 0.0422(6) Uani 1 1 d . . .
F5 F 0.41402(11) 0.9051(2) 0.31118(14) 0.0566(8) Uani 1 1 d . . .
F6 F 0.33728(13) 0.92685(19) 0.39158(13) 0.0530(7) Uani 1 1 d . . .
F7 F 0.33868(12) 1.44412(18) 0.05478(18) 0.0612(8) Uani 1 1 d . . .
F8 F 0.39897(14) 1.44034(17) 0.16995(13) 0.0519(7) Uani 1 1 d . . .
F9 F 0.45227(11) 1.43394(16) 0.06711(13) 0.0384(5) Uani 1 1 d . . .
F10 F 0.55974(11) 1.09432(19) 0.07001(15) 0.0505(6) Uani 1 1 d . . .
F11 F 0.53967(13) 1.0633(2) 0.18768(13) 0.0727(10) Uani 1 1 d . . .
F12 F 0.49827(11) 0.96646(17) 0.09346(17) 0.0507(7) Uani 1 1 d . . .
F13 F 0.06857(17) 1.10617(19) 0.33191(14) 0.0655(8) Uani 1 1 d . . .
F14 F 0.15945(12) 1.1932(2) 0.37674(12) 0.0595(8) Uani 1 1 d . . .
F15 F 0.05807(12) 1.26269(18) 0.35060(13) 0.0461(6) Uani 1 1 d . . .
F16 F 0.04327(12) 1.46505(17) 0.11545(13) 0.0422(6) Uani 1 1 d . . .
F17 F 0.03019(13) 1.37439(18) 0.01050(14) 0.0547(7) Uani 1 1 d . . .
F18 F 0.12875(13) 1.45023(19) 0.04434(16) 0.0560(7) Uani 1 1 d . . .
F19 F 0.01698(11) 0.89628(17) -0.11030(15) 0.0468(6) Uani 1 1 d . . .
F20 F -0.01092(10) 1.04871(18) -0.08647(13) 0.0395(5) Uani 1 1 d . . .
F21 F 0.00841(11) 1.0068(2) -0.20424(11) 0.0477(7) Uani 1 1 d . . .
F22 F 0.33856(10) 1.06696(16) -0.17944(12) 0.0332(5) Uani 1 1 d . . .
F23 F 0.28883(12) 0.93003(17) -0.22246(14) 0.0459(6) Uani 1 1 d . . .
F24 F 0.24900(12) 1.0707(2) -0.27064(13) 0.0545(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C6 1.402(4) . ?
C1 C2 1.408(4) . ?
C1 B1 1.639(5) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 C7 1.488(5) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 C8 1.493(4) . ?
C6 H6 0.9500 . ?
C7 F1 1.327(4) . ?
C7 F3 1.342(4) . ?
C7 F2 1.351(4) . ?
C8 F5 1.320(4) . ?
C8 F4 1.329(4) . ?
C8 F6 1.339(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.405(4) . ?
C9 B1 1.645(5) . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 C15 1.483(5) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C16 1.492(4) . ?
C14 H14 0.9500 . ?
C15 F9 1.323(4) . ?
C15 F8 1.326(4) . ?
C15 F7 1.347(4) . ?
C16 F11 1.320(4) . ?
C16 F12 1.325(4) . ?
C16 F10 1.333(4) . ?
C17 C18 1.392(4) . ?
C17 C22 1.402(4) . ?
C17 B1 1.638(5) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 C23 1.483(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 C24 1.482(5) . ?
C22 H22 0.9500 . ?
C23 F14 1.329(4) . ?
C23 F13 1.330(4) . ?
C23 F15 1.334(4) . ?
C24 F17 1.326(4) . ?
C24 F16 1.337(4) . ?
C24 F18 1.346(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.407(4) . ?
C25 B1 1.648(5) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 C31 1.492(4) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 C32 1.496(5) . ?
C30 H30 0.9500 . ?
C31 F20 1.337(4) . ?
C31 F19 1.339(4) . ?
C31 F21 1.341(4) . ?
C32 F22 1.319(4) . ?
C32 F23 1.339(4) . ?
C32 F24 1.339(4) . ?
C33 N1 1.467(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N2 1.324(5) . ?
C34 N1 1.325(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.332(6) . ?
C35 N1 1.368(6) . ?
C35 H35 0.9500 . ?
C36 N2 1.369(5) . ?
C36 H36 0.9500 . ?
C37 N2 1.468(4) . ?
C37 C38 1.512(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C6 C1 C2 114.9(3) . . ?
C6 C1 B1 122.1(3) . . ?
C2 C1 B1 122.6(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C7 118.4(3) . . ?
C2 C3 C7 120.5(3) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C8 119.2(3) . . ?
C4 C5 C8 120.4(3) . . ?
C5 C6 C1 123.1(3) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
F1 C7 F3 106.8(3) . . ?
F1 C7 F2 106.2(3) . . ?
F3 C7 F2 104.6(3) . . ?
F1 C7 C3 114.7(3) . . ?
F3 C7 C3 112.0(3) . . ?
F2 C7 C3 111.8(3) . . ?
F5 C8 F4 106.9(3) . . ?
F5 C8 F6 106.1(3) . . ?
F4 C8 F6 105.0(3) . . ?
F5 C8 C5 112.9(3) . . ?
F4 C8 C5 113.5(3) . . ?
F6 C8 C5 111.8(3) . . ?
C10 C9 C14 115.2(3) . . ?
C10 C9 B1 123.1(3) . . ?
C14 C9 B1 121.7(3) . . ?
C11 C10 C9 122.9(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 C15 119.7(3) . . ?
C10 C11 C15 119.8(3) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 C16 120.3(3) . . ?
C12 C13 C16 118.3(3) . . ?
C13 C14 C9 122.3(3) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
F9 C15 F8 105.8(3) . . ?
F9 C15 F7 106.2(3) . . ?
F8 C15 F7 105.5(3) . . ?
F9 C15 C11 113.4(3) . . ?
F8 C15 C11 113.0(3) . . ?
F7 C15 C11 112.2(3) . . ?
F11 C16 F12 106.2(3) . . ?
F11 C16 F10 105.2(3) . . ?
F12 C16 F10 105.6(3) . . ?
F11 C16 C13 112.0(3) . . ?
F12 C16 C13 113.8(3) . . ?
F10 C16 C13 113.4(3) . . ?
C18 C17 C22 115.4(3) . . ?
C18 C17 B1 122.9(3) . . ?
C22 C17 B1 121.6(3) . . ?
C19 C18 C17 123.0(3) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 C23 121.5(3) . . ?
C18 C19 C23 118.6(3) . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 C24 120.5(3) . . ?
C22 C21 C24 118.7(3) . . ?
C21 C22 C17 122.3(3) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
F14 C23 F13 106.3(3) . . ?
F14 C23 F15 105.7(3) . . ?
F13 C23 F15 104.5(3) . . ?
F14 C23 C19 113.2(3) . . ?
F13 C23 C19 112.9(3) . . ?
F15 C23 C19 113.6(3) . . ?
F17 C24 F16 106.1(3) . . ?
F17 C24 F18 105.7(3) . . ?
F16 C24 F18 105.7(3) . . ?
F17 C24 C21 113.7(3) . . ?
F16 C24 C21 113.0(3) . . ?
F18 C24 C21 112.0(3) . . ?
C30 C25 C26 115.4(3) . . ?
C30 C25 B1 123.5(3) . . ?
C26 C25 B1 121.0(3) . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 C31 119.4(3) . . ?
C26 C27 C31 119.4(3) . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 C32 120.3(3) . . ?
C28 C29 C32 118.4(3) . . ?
C29 C30 C25 122.3(3) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
F20 C31 F19 105.8(3) . . ?
F20 C31 F21 105.9(3) . . ?
F19 C31 F21 106.5(3) . . ?
F20 C31 C27 113.0(3) . . ?
F19 C31 C27 111.7(3) . . ?
F21 C31 C27 113.3(3) . . ?
F22 C32 F23 106.2(3) . . ?
F22 C32 F24 107.4(3) . . ?
F23 C32 F24 105.4(3) . . ?
F22 C32 C29 113.4(3) . . ?
F23 C32 C29 111.8(3) . . ?
F24 C32 C29 112.1(3) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 N1 108.9(4) . . ?
N2 C34 H34 125.6 . . ?
N1 C34 H34 125.6 . . ?
C36 C35 N1 107.2(3) . . ?
C36 C35 H35 126.4 . . ?
N1 C35 H35 126.4 . . ?
C35 C36 N2 107.8(4) . . ?
C35 C36 H36 126.1 . . ?
N2 C36 H36 126.1 . . ?
N2 C37 C38 113.5(3) . . ?
N2 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N2 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 110.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 112.8(3) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 113.7(3) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 112.5(3) . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C17 B1 C1 107.0(3) . . ?
C17 B1 C9 110.3(3) . . ?
C1 B1 C9 110.6(3) . . ?
C17 B1 C25 109.9(2) . . ?
C1 B1 C25 110.6(3) . . ?
C9 B1 C25 108.5(3) . . ?
C34 N1 C35 108.3(4) . . ?
C34 N1 C33 126.1(4) . . ?
C35 N1 C33 125.6(4) . . ?
C34 N2 C36 107.8(3) . . ?
C34 N2 C37 126.2(3) . . ?
C36 N2 C37 126.0(3) . . ?

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
C6 C1 C2 C3 -1.2(5) . . . . ?
B1 C1 C2 C3 -174.5(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C7 179.4(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C7 C3 C4 C5 -178.9(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C4 C5 C8 180.0(3) . . . . ?
C4 C5 C6 C1 -2.0(5) . . . . ?
C8 C5 C6 C1 178.3(3) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
B1 C1 C6 C5 175.7(3) . . . . ?
C4 C3 C7 F1 -173.1(3) . . . . ?
C2 C3 C7 F1 7.1(5) . . . . ?
C4 C3 C7 F3 64.9(4) . . . . ?
C2 C3 C7 F3 -114.9(3) . . . . ?
C4 C3 C7 F2 -52.2(4) . . . . ?
C2 C3 C7 F2 128.0(3) . . . . ?
C6 C5 C8 F5 -39.7(4) . . . . ?
C4 C5 C8 F5 140.5(3) . . . . ?
C6 C5 C8 F4 -161.5(3) . . . . ?
C4 C5 C8 F4 18.7(5) . . . . ?
C6 C5 C8 F6 79.9(4) . . . . ?
C4 C5 C8 F6 -99.8(4) . . . . ?
C14 C9 C10 C11 1.0(4) . . . . ?
B1 C9 C10 C11 -177.1(3) . . . . ?
C9 C10 C11 C12 -3.3(5) . . . . ?
C9 C10 C11 C15 179.4(3) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
C15 C11 C12 C13 -180.0(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C12 C13 C16 -174.8(3) . . . . ?
C12 C13 C14 C9 -2.4(5) . . . . ?
C16 C13 C14 C9 172.3(3) . . . . ?
C10 C9 C14 C13 1.8(4) . . . . ?
B1 C9 C14 C13 179.9(3) . . . . ?
C12 C11 C15 F9 27.7(4) . . . . ?
C10 C11 C15 F9 -155.0(3) . . . . ?
C12 C11 C15 F8 -92.8(4) . . . . ?
C10 C11 C15 F8 84.6(4) . . . . ?
C12 C11 C15 F7 148.1(3) . . . . ?
C10 C11 C15 F7 -34.6(4) . . . . ?
C14 C13 C16 F11 -100.1(4) . . . . ?
C12 C13 C16 F11 74.7(4) . . . . ?
C14 C13 C16 F12 20.3(4) . . . . ?
C12 C13 C16 F12 -164.8(3) . . . . ?
C14 C13 C16 F10 141.0(3) . . . . ?
C12 C13 C16 F10 -44.2(4) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
B1 C17 C18 C19 176.8(3) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C17 C18 C19 C23 -179.8(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C23 C19 C20 C21 179.4(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C19 C20 C21 C24 -178.5(3) . . . . ?
C20 C21 C22 C17 -1.1(5) . . . . ?
C24 C21 C22 C17 177.7(3) . . . . ?
C18 C17 C22 C21 0.8(5) . . . . ?
B1 C17 C22 C21 -175.7(3) . . . . ?
C20 C19 C23 F14 -119.9(3) . . . . ?
C18 C19 C23 F14 58.7(4) . . . . ?
C20 C19 C23 F13 119.3(4) . . . . ?
C18 C19 C23 F13 -62.1(4) . . . . ?
C20 C19 C23 F15 0.6(4) . . . . ?
C18 C19 C23 F15 179.2(3) . . . . ?
C20 C21 C24 F17 -113.1(4) . . . . ?
C22 C21 C24 F17 68.1(4) . . . . ?
C20 C21 C24 F16 7.9(5) . . . . ?
C22 C21 C24 F16 -170.9(3) . . . . ?
C20 C21 C24 F18 127.1(3) . . . . ?
C22 C21 C24 F18 -51.7(4) . . . . ?
C30 C25 C26 C27 2.2(5) . . . . ?
B1 C25 C26 C27 -176.9(3) . . . . ?
C25 C26 C27 C28 -1.8(5) . . . . ?
C25 C26 C27 C31 176.7(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C31 C27 C28 C29 -178.3(3) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C27 C28 C29 C32 -179.8(3) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C32 C29 C30 C25 -179.8(3) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
B1 C25 C30 C29 178.0(3) . . . . ?
C28 C27 C31 F20 -145.5(3) . . . . ?
C26 C27 C31 F20 35.9(4) . . . . ?
C28 C27 C31 F19 95.3(4) . . . . ?
C26 C27 C31 F19 -83.3(4) . . . . ?
C28 C27 C31 F21 -25.0(5) . . . . ?
C26 C27 C31 F21 156.4(3) . . . . ?
C30 C29 C32 F22 -14.8(4) . . . . ?
C28 C29 C32 F22 165.9(3) . . . . ?
C30 C29 C32 F23 105.3(3) . . . . ?
C28 C29 C32 F23 -74.1(4) . . . . ?
C30 C29 C32 F24 -136.6(3) . . . . ?
C28 C29 C32 F24 44.1(4) . . . . ?
N1 C35 C36 N2 -0.9(4) . . . . ?
N2 C37 C38 C39 175.1(3) . . . . ?
C37 C38 C39 C40 177.1(3) . . . . ?
C38 C39 C40 C41 178.7(3) . . . . ?
C39 C40 C41 C42 178.9(3) . . . . ?
C18 C17 B1 C1 20.4(4) . . . . ?
C22 C17 B1 C1 -163.4(3) . . . . ?
C18 C17 B1 C9 -100.0(3) . . . . ?
C22 C17 B1 C9 76.3(4) . . . . ?
C18 C17 B1 C25 140.5(3) . . . . ?
C22 C17 B1 C25 -43.3(4) . . . . ?
C6 C1 B1 C17 -91.6(3) . . . . ?
C2 C1 B1 C17 81.2(4) . . . . ?
C6 C1 B1 C9 28.5(4) . . . . ?
C2 C1 B1 C9 -158.7(3) . . . . ?
C6 C1 B1 C25 148.7(3) . . . . ?
C2 C1 B1 C25 -38.5(4) . . . . ?
C10 C9 B1 C17 -26.8(4) . . . . ?
C14 C9 B1 C17 155.3(3) . . . . ?
C10 C9 B1 C1 -144.9(3) . . . . ?
C14 C9 B1 C1 37.1(4) . . . . ?
C10 C9 B1 C25 93.7(3) . . . . ?
C14 C9 B1 C25 -84.3(3) . . . . ?
C30 C25 B1 C17 140.6(3) . . . . ?
C26 C25 B1 C17 -40.4(4) . . . . ?
C30 C25 B1 C1 -101.5(3) . . . . ?
C26 C25 B1 C1 77.5(4) . . . . ?
C30 C25 B1 C9 19.9(4) . . . . ?
C26 C25 B1 C9 -161.1(3) . . . . ?
N2 C34 N1 C35 0.0(5) . . . . ?
N2 C34 N1 C33 179.6(4) . . . . ?
C36 C35 N1 C34 0.5(5) . . . . ?
C36 C35 N1 C33 -179.0(4) . . . . ?
N1 C34 N2 C36 -0.6(5) . . . . ?
N1 C34 N2 C37 178.8(3) . . . . ?
C35 C36 N2 C34 0.9(4) . . . . ?
C35 C36 N2 C37 -178.5(3) . . . . ?
C38 C37 N2 C34 105.6(4) . . . . ?
C38 C37 N2 C36 -75.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_pyrr_barf
_database_code_depnum_ccdc_archive 'CCDC 1514183'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C9 H20 N'
_chemical_formula_sum            'C41 H32 B F24 N'
_chemical_formula_weight         1005.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.4634(10)
_cell_length_b                   17.5859(10)
_cell_length_c                   18.2282(13)
_cell_angle_alpha                110.823(8)
_cell_angle_beta                 103.281(7)
_cell_angle_gamma                110.957(8)
_cell_volume                     4203.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26967
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.59

_exptl_crystal_description       chip
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            44339
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19234
_reflns_number_gt                10002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
An isotropic restraint was applied to some of the disordered fluorine and 
carbon atoms. DFIX was used to retain sensible bond lengths in the disorder 
model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+3.9381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19234
_refine_ls_number_parameters     1434
_refine_ls_number_restraints     427
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
C1 C 0.2986(2) 0.7792(2) 0.9483(2) 0.0202(7) Uani 1 1 d . . . . .
C2 C 0.2412(2) 0.7682(2) 0.8718(2) 0.0228(8) Uani 1 1 d . . . . .
H2 H 0.1742 0.7403 0.8550 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2784(3) 0.7964(2) 0.8191(2) 0.0231(8) Uani 1 1 d . . . . .
C4 C 0.3746(3) 0.8366(2) 0.8407(2) 0.0246(8) Uani 1 1 d . . . . .
H4 H 0.4003 0.8569 0.8054 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4336(2) 0.8469(2) 0.9153(2) 0.0240(8) Uani 1 1 d . . . . .
C6 C 0.3957(3) 0.8178(2) 0.9669(2) 0.0227(8) Uani 1 1 d . . . . .
H6 H 0.4377 0.8245 1.0170 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2139(3) 0.7847(3) 0.7398(3) 0.0378(10) Uani 1 1 d . . . . .
C8 C 0.5379(3) 0.8860(3) 0.9377(3) 0.0383(10) Uani 1 1 d D . . . .
C9 C 0.1655(2) 0.6386(2) 0.9482(2) 0.0198(7) Uani 1 1 d . . . . .
C10 C 0.0727(2) 0.6083(2) 0.9433(2) 0.0220(8) Uani 1 1 d . . . . .
H10 H 0.0579 0.6517 0.9780 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0011(2) 0.5167(2) 0.8891(2) 0.0229(8) Uani 1 1 d . . . . .
C12 C 0.0197(3) 0.4511(2) 0.8379(2) 0.0271(8) Uani 1 1 d . . . . .
H12 H -0.0286 0.3881 0.8020 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1107(3) 0.4799(2) 0.8405(2) 0.0255(8) Uani 1 1 d . . . . .
C14 C 0.1820(3) 0.5715(2) 0.8943(2) 0.0250(8) Uani 1 1 d . . . . .
H14 H 0.2438 0.5891 0.8946 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0973(3) 0.4896(3) 0.8836(3) 0.0289(9) Uani 1 1 d . . . . .
C16 C 0.1317(3) 0.4097(3) 0.7863(3) 0.0364(10) Uani 1 1 d . . . . .
C17 C 0.2107(2) 0.8129(2) 1.0559(2) 0.0177(7) Uani 1 1 d . . . . .
C18 C 0.2005(2) 0.8802(2) 1.0375(2) 0.0221(8) Uani 1 1 d . . . . .
H18 H 0.2166 0.8881 0.9930 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1677(2) 0.9363(2) 1.0820(2) 0.0234(8) Uani 1 1 d . . . . .
C20 C 0.1447(2) 0.9283(2) 1.1484(2) 0.0251(8) Uani 1 1 d . . . . .
H20 H 0.1236 0.9674 1.1797 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1535(3) 0.8620(2) 1.1678(2) 0.0239(8) Uani 1 1 d . . . . .
C22 C 0.1853(2) 0.8058(2) 1.1225(2) 0.0199(7) Uani 1 1 d . . . . .
H22 H 0.1902 0.7604 1.1373 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1566(3) 1.0048(3) 1.0567(3) 0.0346(10) Uani 1 1 d . . . . .
C24 C 0.1256(3) 0.8486(3) 1.2364(2) 0.0350(10) Uani 1 1 d D . . . .
C25 C 0.3352(2) 0.7584(2) 1.0883(2) 0.0186(7) Uani 1 1 d . . . . .
C26 C 0.3421(2) 0.6873(2) 1.1018(2) 0.0208(8) Uani 1 1 d . . . . .
H26 H 0.2931 0.6250 1.0637 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4187(2) 0.7048(2) 1.1696(2) 0.0225(8) Uani 1 1 d . . . . .
C28 C 0.4918(3) 0.7940(2) 1.2262(2) 0.0241(8) Uani 1 1 d . . . . .
H28 H 0.5444 0.8058 1.2718 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4863(2) 0.8660(2) 1.2146(2) 0.0212(8) Uani 1 1 d . . . . .
C30 C 0.4092(2) 0.8479(2) 1.1486(2) 0.0198(7) Uani 1 1 d . . . . .
H30 H 0.4062 0.8989 1.1438 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4212(3) 0.6242(3) 1.1775(3) 0.0305(9) Uani 1 1 d . . . . .
C32 C 0.5647(3) 0.9638(3) 1.2709(3) 0.0320(9) Uani 1 1 d . . . . .
B1 B 0.2518(3) 0.7471(3) 1.0097(3) 0.0198(8) Uani 1 1 d . . . . .
F1 F 0.13040(19) 0.7090(2) 0.70131(17) 0.0757(10) Uani 1 1 d . U . . .
F2 F 0.1937(2) 0.8547(2) 0.75464(18) 0.0707(9) Uani 1 1 d . U . . .
F3 F 0.24941(17) 0.78220(18) 0.68087(14) 0.0453(6) Uani 1 1 d . U . . .
F4A F 0.5732(11) 0.9648(8) 0.9338(8) 0.049(3) Uani 0.508(7) 1 d . U P A 1
F5A F 0.5554(12) 0.8219(13) 0.8808(9) 0.047(3) Uani 0.508(7) 1 d . U P A 1
F6A F 0.5899(8) 0.8981(7) 1.0132(8) 0.049(2) Uani 0.508(7) 1 d . U P A 1
F4B F 0.5734(11) 0.9473(8) 0.9121(8) 0.047(3) Uani 0.492(7) 1 d D U P A 2
F5B F 0.5633(15) 0.8262(14) 0.9045(10) 0.068(5) Uani 0.492(7) 1 d . U P A 2
F6B F 0.5887(8) 0.9352(7) 1.0249(8) 0.048(3) Uani 0.492(7) 1 d . U P A 2
F7 F -0.10118(16) 0.53162(17) 0.95869(15) 0.0444(6) Uani 1 1 d . U . . .
F8 F -0.14556(16) 0.50969(18) 0.82973(17) 0.0503(7) Uani 1 1 d . U . . .
F9 F -0.15083(15) 0.39800(15) 0.85314(16) 0.0424(6) Uani 1 1 d . U . . .
F10 F 0.05505(19) 0.34077(18) 0.71420(17) 0.0617(8) Uani 1 1 d . U . . .
F11 F 0.16099(19) 0.36854(18) 0.82661(18) 0.0550(7) Uani 1 1 d . U . . .
F12 F 0.1988(2) 0.44529(17) 0.76095(19) 0.0628(8) Uani 1 1 d . U . . .
F13 F 0.07648(18) 0.96548(18) 0.98763(18) 0.0550(7) Uani 1 1 d . U . . .
F14 F 0.22619(19) 1.04645(19) 1.0368(2) 0.0610(8) Uani 1 1 d . U . . .
F15 F 0.1526(2) 1.07183(18) 1.11716(19) 0.0672(9) Uani 1 1 d . U . . .
F16A F 0.1413(9) 0.9268(8) 1.2989(8) 0.039(3) Uani 0.508(7) 1 d D U P A 1
F17A F 0.0296(6) 0.7903(8) 1.1998(11) 0.059(3) Uani 0.508(7) 1 d D U P A 1
F18A F 0.1570(6) 0.8014(5) 1.2656(5) 0.051(2) Uani 0.508(7) 1 d D U P A 1
F16B F 0.1133(9) 0.9164(8) 1.2846(9) 0.044(3) Uani 0.492(7) 1 d D U P A 2
F17B F 0.0449(7) 0.7721(8) 1.2086(11) 0.061(3) Uani 0.492(7) 1 d D U P A 2
F18B F 0.1977(5) 0.8481(5) 1.2926(4) 0.0354(16) Uani 0.492(7) 1 d D U P A 2
F19 F 0.34044(15) 0.56938(15) 1.17952(15) 0.0394(6) Uani 1 1 d . U . . .
F20 F 0.4306(2) 0.56794(16) 1.11208(17) 0.0521(7) Uani 1 1 d . U . . .
F21 F 0.49191(16) 0.64943(16) 1.24997(16) 0.0454(6) Uani 1 1 d . U . . .
F22 F 0.64287(15) 0.97250(14) 1.32146(14) 0.0377(6) Uani 1 1 d . U . . .
F23 F 0.53761(17) 1.01498(16) 1.32381(17) 0.0565(8) Uani 1 1 d . U . . .
F24 F 0.58920(19) 1.00622(18) 1.22622(17) 0.0686(9) Uani 1 1 d . U . . .
C33 C 0.8352(2) 0.7671(2) 0.5999(2) 0.0190(7) Uani 1 1 d . . . . .
C34 C 0.8391(2) 0.7002(2) 0.6219(2) 0.0202(7) Uani 1 1 d . . . . .
H34 H 0.7919 0.6370 0.5846 0.024 Uiso 1 1 calc R U . . .
C35 C 0.9099(2) 0.7226(2) 0.6970(2) 0.0227(8) Uani 1 1 d . . . . .
C36 C 0.9818(3) 0.8128(2) 0.7522(2) 0.0253(8) Uani 1 1 d . . . . .
H36 H 1.0312 0.8277 0.8023 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9794(3) 0.8808(2) 0.7317(2) 0.0281(9) Uani 1 1 d . . . . .
C38 C 0.9072(3) 0.8589(2) 0.6593(2) 0.0245(8) Uani 1 1 d . . . . .
H38 H 0.9060 0.9078 0.6489 0.029 Uiso 1 1 calc R U . . .
C39 C 0.9093(3) 0.6467(3) 0.7150(3) 0.0293(9) Uani 1 1 d . . . . .
C40 C 1.0560(3) 0.9782(3) 0.7870(2) 0.0493(13) Uani 1 1 d D . . . .
C41 C 0.6783(2) 0.6380(2) 0.4523(2) 0.0181(7) Uani 1 1 d . . . . .
C42 C 0.7089(3) 0.5744(2) 0.4145(2) 0.0212(8) Uani 1 1 d . . . . .
H42 H 0.7740 0.5972 0.4234 0.025 Uiso 1 1 calc R U . . .
C43 C 0.6470(3) 0.4802(2) 0.3649(2) 0.0256(8) Uani 1 1 d . . . . .
C44 C 0.5512(3) 0.4441(2) 0.3484(2) 0.0276(9) Uani 1 1 d . . . . .
H44 H 0.5086 0.3793 0.3137 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5192(2) 0.5051(2) 0.3839(2) 0.0228(8) Uani 1 1 d . . . . .
C46 C 0.5823(2) 0.6003(2) 0.4354(2) 0.0194(7) Uani 1 1 d . . . . .
H46 H 0.5585 0.6404 0.4596 0.023 Uiso 1 1 calc R U . . .
C47 C 0.6821(3) 0.4143(3) 0.3286(3) 0.0353(10) Uani 1 1 d D . . . .
C48 C 0.4165(3) 0.4704(2) 0.3650(2) 0.0278(9) Uani 1 1 d . . . . .
C49 C 0.7057(2) 0.8099(2) 0.5463(2) 0.0178(7) Uani 1 1 d . . . . .
C50 C 0.6728(2) 0.8034(2) 0.6096(2) 0.0213(8) Uani 1 1 d . . . . .
H50 H 0.6791 0.7621 0.6299 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6310(2) 0.8557(2) 0.6436(2) 0.0234(8) Uani 1 1 d . . . . .
C52 C 0.6200(2) 0.9160(2) 0.6155(2) 0.0255(8) Uani 1 1 d . . . . .
H52 H 0.5917 0.9518 0.6386 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6511(2) 0.9228(2) 0.5532(2) 0.0208(8) Uani 1 1 d . . . . .
C54 C 0.6928(2) 0.8706(2) 0.5190(2) 0.0203(7) Uani 1 1 d . . . . .
H54 H 0.7130 0.8767 0.4757 0.024 Uiso 1 1 calc R U . . .
C55 C 0.5952(3) 0.8452(3) 0.7095(3) 0.0341(10) Uani 1 1 d . . . . .
C56 C 0.6351(3) 0.9827(3) 0.5173(3) 0.0330(9) Uani 1 1 d . . . . .
C57 C 0.8105(2) 0.7805(2) 0.4549(2) 0.0201(7) Uani 1 1 d . . . . .
C58 C 0.9094(3) 0.8252(2) 0.4809(2) 0.0229(8) Uani 1 1 d . . . . .
H58 H 0.9490 0.8366 0.5348 0.027 Uiso 1 1 calc R U . . .
C59 C 0.9518(3) 0.8533(2) 0.4310(2) 0.0276(9) Uani 1 1 d . . . . .
C60 C 0.8976(3) 0.8370(2) 0.3520(2) 0.0286(9) Uani 1 1 d . . . . .
H60 H 0.9268 0.8566 0.3180 0.034 Uiso 1 1 calc R U . . .
C61 C 0.7994(3) 0.7913(2) 0.3230(2) 0.0251(8) Uani 1 1 d . . . . .
C62 C 0.7569(3) 0.7633(2) 0.3733(2) 0.0220(8) Uani 1 1 d . . . . .
H62 H 0.6893 0.7314 0.3515 0.026 Uiso 1 1 calc R U . . .
C63 C 1.0580(3) 0.8996(3) 0.4623(3) 0.0356(10) Uani 1 1 d D . . . .
C64 C 0.7387(3) 0.7734(3) 0.2386(3) 0.0343(10) Uani 1 1 d . . . . .
B2 B 0.7573(3) 0.7487(3) 0.5131(2) 0.0176(8) Uani 1 1 d . . . . .
F25 F 0.92141(19) 0.58525(16) 0.65536(16) 0.0486(7) Uani 1 1 d . U . . .
F26 F 0.82653(16) 0.59536(17) 0.71527(17) 0.0506(7) Uani 1 1 d . U . . .
F27 F 0.97715(15) 0.67504(15) 0.79018(14) 0.0395(6) Uani 1 1 d . U . . .
F28A F 1.1382(5) 0.9925(11) 0.8353(6) 0.039(2) Uani 0.508(7) 1 d D U P A 1
F29A F 1.0669(7) 1.0337(5) 0.7541(6) 0.092(3) Uani 0.508(7) 1 d D U P A 1
F30A F 1.0283(3) 1.0218(3) 0.8514(3) 0.053(2) Uani 0.508(7) 1 d D U P A 1
F31A F 0.6621(7) 0.3444(6) 0.3439(6) 0.044(2) Uani 0.508(7) 1 d . U P A 1
F32A F 0.7808(5) 0.4563(5) 0.3600(5) 0.048(2) Uani 0.508(7) 1 d . U P A 1
F33A F 0.6578(5) 0.3776(5) 0.2427(3) 0.0450(17) Uani 0.508(7) 1 d . U P A 1
F28B F 1.1230(6) 0.9926(11) 0.8535(5) 0.033(2) Uani 0.492(7) 1 d D U P A 2
F29B F 1.1098(4) 0.9977(4) 0.7387(3) 0.0510(19) Uani 0.492(7) 1 d D U P A 2
F30B F 1.0337(4) 1.0430(3) 0.7901(5) 0.048(2) Uani 0.492(7) 1 d D U P A 2
F31B F 0.6903(8) 0.3748(7) 0.3781(6) 0.054(3) Uani 0.492(7) 1 d . U P A 2
F32B F 0.7576(7) 0.4511(6) 0.3181(7) 0.073(3) Uani 0.492(7) 1 d D U P A 2
F33B F 0.6108(6) 0.3416(5) 0.2525(4) 0.063(2) Uani 0.492(7) 1 d . U P A 2
F34 F 0.37391(15) 0.49170(15) 0.30873(14) 0.0358(6) Uani 1 1 d . U . . .
F35 F 0.36630(16) 0.37822(15) 0.33059(17) 0.0452(6) Uani 1 1 d . U . . .
F36 F 0.40027(15) 0.50711(16) 0.43465(15) 0.0396(6) Uani 1 1 d . U . . .
F37 F 0.50130(18) 0.7867(2) 0.67385(17) 0.0595(8) Uani 1 1 d . U . . .
F38 F 0.6346(2) 0.8104(2) 0.75120(16) 0.0557(7) Uani 1 1 d . U . . .
F39 F 0.6090(2) 0.92494(18) 0.76841(16) 0.0549(7) Uani 1 1 d . U . . .
F40 F 0.6136(2) 1.04282(19) 0.5651(2) 0.0665(9) Uani 1 1 d . U . . .
F41 F 0.56100(17) 0.93226(18) 0.43934(18) 0.0557(8) Uani 1 1 d . U . . .
F42 F 0.70929(15) 1.03165(15) 0.50594(16) 0.0384(6) Uani 1 1 d . U . . .
F43A F 1.1004(8) 0.9470(7) 0.5467(8) 0.053(3) Uani 0.508(7) 1 d . U P A 1
F44A F 1.0930(11) 0.8430(10) 0.4328(8) 0.050(4) Uani 0.508(7) 1 d D U P A 1
F45A F 1.0855(12) 0.9659(9) 0.4372(10) 0.045(3) Uani 0.508(7) 1 d . U P A 1
F43B F 1.1044(8) 0.9119(7) 0.5414(8) 0.051(3) Uani 0.492(7) 1 d . U P A 2
F44B F 1.0820(10) 0.8435(9) 0.4101(8) 0.031(2) Uani 0.492(7) 1 d D U P A 2
F45B F 1.0986(13) 0.9783(8) 0.4610(11) 0.043(3) Uani 0.492(7) 1 d D U P A 2
F46 F 0.78368(18) 0.78106(18) 0.18776(15) 0.0468(7) Uani 1 1 d . U . . .
F47 F 0.7041(2) 0.8322(2) 0.24559(17) 0.0640(8) Uani 1 1 d . U . . .
F48 F 0.6634(2) 0.6886(2) 0.19348(16) 0.0696(9) Uani 1 1 d . U . . .
N1 N 0.2762(2) 0.7070(2) 0.45189(19) 0.0277(7) Uani 1 1 d . . . . .
C65 C 0.3322(3) 0.8018(3) 0.5284(3) 0.0376(10) Uani 1 1 d . . . . .
H65A H 0.2927 0.8323 0.5321 0.056 Uiso 1 1 calc R U . . .
H65B H 0.3888 0.8386 0.5225 0.056 Uiso 1 1 calc R U . . .
H65C H 0.3520 0.7967 0.5806 0.056 Uiso 1 1 calc R U . . .
C66 C 0.3401(3) 0.6637(3) 0.4409(3) 0.0359(10) Uani 1 1 d . . . . .
H66A H 0.3820 0.6765 0.4972 0.043 Uiso 1 1 calc R U . . .
H66B H 0.3018 0.5957 0.4030 0.043 Uiso 1 1 calc R U . . .
C67 C 0.3981(3) 0.7086(3) 0.4007(3) 0.0428(11) Uani 1 1 d . . . . .
H67A H 0.4116 0.6641 0.3610 0.051 Uiso 1 1 calc R U . . .
H67B H 0.4594 0.7635 0.4455 0.051 Uiso 1 1 calc R U . . .
C68 C 0.3370(3) 0.7377(3) 0.3515(3) 0.0396(10) Uani 1 1 d . . . . .
H68A H 0.3720 0.8052 0.3716 0.048 Uiso 1 1 calc R U . . .
H68B H 0.3194 0.7036 0.2890 0.048 Uiso 1 1 calc R U . . .
C69 C 0.2481(3) 0.7130(3) 0.3706(3) 0.0356(10) Uani 1 1 d . . . . .
H69A H 0.2288 0.7616 0.3787 0.043 Uiso 1 1 calc R U . . .
H69B H 0.1944 0.6528 0.3230 0.043 Uiso 1 1 calc R U . . .
C70 C 0.1936(3) 0.6471(3) 0.4618(3) 0.0342(9) Uani 1 1 d . . . . .
H70A H 0.2184 0.6417 0.5135 0.041 Uiso 1 1 calc R U . . .
H70B H 0.1607 0.5841 0.4116 0.041 Uiso 1 1 calc R U . . .
C71 C 0.1214(3) 0.6790(3) 0.4697(3) 0.0354(10) Uani 1 1 d . . . . .
H71A H 0.0953 0.6845 0.4183 0.042 Uiso 1 1 calc R U . . .
H71B H 0.1522 0.7409 0.5209 0.042 Uiso 1 1 calc R U . . .
C72 C 0.0410(3) 0.6102(3) 0.4777(3) 0.0446(11) Uani 1 1 d . . . . .
H72A H 0.0050 0.5507 0.4232 0.053 Uiso 1 1 calc R U . . .
H72B H 0.0682 0.5980 0.5239 0.053 Uiso 1 1 calc R U . . .
C73 C -0.0260(4) 0.6461(4) 0.4979(3) 0.0588(14) Uani 1 1 d . . . . .
H73A H 0.0087 0.7032 0.5534 0.088 Uiso 1 1 calc R U . . .
H73B H -0.0781 0.5992 0.5005 0.088 Uiso 1 1 calc R U . . .
H73C H -0.0521 0.6594 0.4528 0.088 Uiso 1 1 calc R U . . .
N2A N 0.2535(7) 0.2902(7) 0.0498(9) 0.0370(18) Uani 0.576(7) 1 d D . P B 1
C74A C 0.2448(8) 0.1986(6) -0.0077(7) 0.051(3) Uani 0.576(7) 1 d D . P B 1
H74A H 0.2667 0.2038 -0.0522 0.077 Uiso 0.576(7) 1 calc R U P B 1
H74B H 0.1780 0.1500 -0.0349 0.077 Uiso 0.576(7) 1 calc R U P B 1
H74C H 0.2840 0.1825 0.0267 0.077 Uiso 0.576(7) 1 calc R U P B 1
C75A C 0.2170(8) 0.3335(11) 0.0020(10) 0.050(4) Uani 0.576(7) 1 d D . P B 1
H75A H 0.2316 0.3247 -0.0492 0.060 Uiso 0.576(7) 1 calc R U P B 1
H75B H 0.2394 0.4002 0.0393 0.060 Uiso 0.576(7) 1 calc R U P B 1
C76A C 0.1102(6) 0.2708(6) -0.0216(7) 0.059(3) Uani 0.576(7) 1 d D . P B 1
H76A H 0.0744 0.3044 -0.0287 0.071 Uiso 0.576(7) 1 calc R U P B 1
H76B H 0.0835 0.2140 -0.0773 0.071 Uiso 0.576(7) 1 calc R U P B 1
C77A C 0.0969(15) 0.2430(14) 0.0473(10) 0.090(8) Uani 0.576(7) 1 d D . P B 1
H77A H 0.0667 0.1748 0.0244 0.108 Uiso 0.576(7) 1 calc R U P B 1
H77B H 0.0597 0.2674 0.0746 0.108 Uiso 0.576(7) 1 calc R U P B 1
C78A C 0.2025(14) 0.293(2) 0.1090(13) 0.076(5) Uani 0.576(7) 1 d D . P B 1
H78A H 0.2233 0.3573 0.1509 0.092 Uiso 0.576(7) 1 calc R U P B 1
H78B H 0.2141 0.2592 0.1405 0.092 Uiso 0.576(7) 1 calc R U P B 1
C79A C 0.3591(7) 0.3503(9) 0.1033(6) 0.040(3) Uani 0.576(7) 1 d D . P B 1
H79A H 0.3794 0.3209 0.1359 0.048 Uiso 0.576(7) 1 calc R U P B 1
H79B H 0.3700 0.4108 0.1459 0.048 Uiso 0.576(7) 1 calc R U P B 1
C80A C 0.4245(6) 0.3697(6) 0.0581(5) 0.038(2) Uani 0.576(7) 1 d D . P B 1
H80A H 0.4034 0.3961 0.0227 0.045 Uiso 0.576(7) 1 calc R U P B 1
H80B H 0.4192 0.3105 0.0191 0.045 Uiso 0.576(7) 1 calc R U P B 1
C81A C 0.5288(6) 0.4372(9) 0.1211(7) 0.052(3) Uani 0.576(7) 1 d D . P B 1
H81A H 0.5361 0.4974 0.1605 0.063 Uiso 0.576(7) 1 calc R U P B 1
H81B H 0.5525 0.4111 0.1556 0.063 Uiso 0.576(7) 1 calc R U P B 1
C82A C 0.5828(14) 0.4496(12) 0.0648(10) 0.089(6) Uani 0.576(7) 1 d D . P B 1
H82A H 0.5742 0.3892 0.0259 0.134 Uiso 0.576(7) 1 calc R U P B 1
H82B H 0.6508 0.4922 0.1014 0.134 Uiso 0.576(7) 1 calc R U P B 1
H82C H 0.5581 0.4752 0.0310 0.134 Uiso 0.576(7) 1 calc R U P B 1
N2B N 0.2664(11) 0.3052(9) 0.0506(13) 0.0370(18) Uani 0.424(7) 1 d D . P B 2
C74B C 0.2258(19) 0.3503(19) 0.008(2) 0.095(11) Uani 0.424(7) 1 d D U P B 2
H74D H 0.2551 0.4167 0.0478 0.143 Uiso 0.424(7) 1 calc R U P B 2
H74E H 0.1567 0.3213 -0.0092 0.143 Uiso 0.424(7) 1 calc R U P B 2
H74F H 0.2390 0.3421 -0.0435 0.143 Uiso 0.424(7) 1 calc R U P B 2
C75B C 0.2001(8) 0.2034(8) -0.0123(9) 0.037(3) Uani 0.424(7) 1 d D . P B 2
H75C H 0.2257 0.1660 0.0043 0.044 Uiso 0.424(7) 1 calc R U P B 2
H75D H 0.1970 0.1913 -0.0705 0.044 Uiso 0.424(7) 1 calc R U P B 2
C76B C 0.1001(7) 0.1734(7) -0.0145(7) 0.042(3) Uani 0.424(7) 1 d D . P B 2
H76C H 0.0717 0.1113 -0.0184 0.050 Uiso 0.424(7) 1 calc R U P B 2
H76D H 0.0573 0.1729 -0.0630 0.050 Uiso 0.424(7) 1 calc R U P B 2
C77B C 0.1205(17) 0.2498(13) 0.0724(11) 0.055(6) Uani 0.424(7) 1 d D . P B 2
H77C H 0.0897 0.2232 0.1045 0.066 Uiso 0.424(7) 1 calc R U P B 2
H77D H 0.0985 0.2933 0.0651 0.066 Uiso 0.424(7) 1 calc R U P B 2
C78B C 0.2296(18) 0.298(3) 0.1177(16) 0.102(11) Uani 0.424(7) 1 d D U P B 2
H78C H 0.2544 0.3605 0.1662 0.122 Uiso 0.424(7) 1 calc R U P B 2
H78D H 0.2496 0.2610 0.1402 0.122 Uiso 0.424(7) 1 calc R U P B 2
C79B C 0.3737(12) 0.3533(18) 0.0864(13) 0.114(11) Uani 0.424(7) 1 d D . P B 2
H79C H 0.3992 0.3393 0.1319 0.137 Uiso 0.424(7) 1 calc R U P B 2
H79D H 0.3995 0.4214 0.1120 0.137 Uiso 0.424(7) 1 calc R U P B 2
C80B C 0.4030(8) 0.3184(12) 0.0132(10) 0.065(4) Uani 0.424(7) 1 d D . P B 2
H80C H 0.3830 0.3385 -0.0288 0.078 Uiso 0.424(7) 1 calc R U P B 2
H80D H 0.3700 0.2496 -0.0167 0.078 Uiso 0.424(7) 1 calc R U P B 2
C81B C 0.5114(8) 0.3556(8) 0.0463(12) 0.091(6) Uani 0.424(7) 1 d D . P B 2
H81C H 0.5291 0.3274 0.0813 0.109 Uiso 0.424(7) 1 calc R U P B 2
H81D H 0.5275 0.3347 -0.0038 0.109 Uiso 0.424(7) 1 calc R U P B 2
C82B C 0.5721(17) 0.4616(9) 0.1003(15) 0.094(9) Uani 0.424(7) 1 d D . P B 2
H82D H 0.5519 0.4907 0.0682 0.140 Uiso 0.424(7) 1 calc R U P B 2
H82E H 0.6394 0.4794 0.1131 0.140 Uiso 0.424(7) 1 calc R U P B 2
H82F H 0.5638 0.4824 0.1543 0.140 Uiso 0.424(7) 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
C1 C6 1.395(5) . ?
C1 C2 1.395(5) . ?
C1 B1 1.643(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(5) . ?
C3 C7 1.478(5) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 C8 1.490(5) . ?
C6 H6 0.9500 . ?
C7 F1 1.319(5) . ?
C7 F3 1.330(4) . ?
C7 F2 1.341(5) . ?
C8 F5B 1.28(2) . ?
C8 F4B 1.324(9) . ?
C8 F4A 1.332(13) . ?
C8 F6A 1.339(12) . ?
C8 F6B 1.367(12) . ?
C8 F5A 1.40(2) . ?
C9 C10 1.394(5) . ?
C9 C14 1.401(5) . ?
C9 B1 1.650(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C15 1.484(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 C16 1.488(5) . ?
C14 H14 0.9500 . ?
C15 F7 1.333(4) . ?
C15 F9 1.343(4) . ?
C15 F8 1.345(4) . ?
C16 F11 1.327(5) . ?
C16 F12 1.331(5) . ?
C16 F10 1.342(5) . ?
C17 C18 1.392(4) . ?
C17 C22 1.403(5) . ?
C17 B1 1.625(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 C23 1.487(5) . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C24 1.493(5) . ?
C22 H22 0.9500 . ?
C23 F14 1.326(5) . ?
C23 F13 1.330(5) . ?
C23 F15 1.332(5) . ?
C24 F18A 1.316(6) . ?
C24 F16B 1.320(8) . ?
C24 F16A 1.324(8) . ?
C24 F17B 1.326(8) . ?
C24 F17A 1.364(8) . ?
C24 F18B 1.382(6) . ?
C25 C26 1.395(4) . ?
C25 C30 1.397(5) . ?
C25 B1 1.635(5) . ?
C26 C27 1.396(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 C31 1.488(5) . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 C32 1.493(5) . ?
C30 H30 0.9500 . ?
C31 F20 1.333(5) . ?
C31 F21 1.343(4) . ?
C31 F19 1.353(4) . ?
C32 F22 1.320(4) . ?
C32 F24 1.322(5) . ?
C32 F23 1.344(4) . ?
C33 C34 1.389(5) . ?
C33 C38 1.407(5) . ?
C33 B2 1.631(5) . ?
C34 C35 1.393(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(5) . ?
C35 C39 1.481(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(5) . ?
C37 C40 1.478(5) . ?
C38 H38 0.9500 . ?
C39 F27 1.337(4) . ?
C39 F26 1.342(4) . ?
C39 F25 1.344(4) . ?
C40 F29A 1.299(4) . ?
C40 F30B 1.303(4) . ?
C40 F28B 1.311(5) . ?
C40 F28A 1.312(5) . ?
C40 F30A 1.424(4) . ?
C40 F29B 1.427(4) . ?
C41 C46 1.383(5) . ?
C41 C42 1.412(5) . ?
C41 B2 1.644(5) . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 C47 1.492(5) . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(5) . ?
C45 C48 1.482(5) . ?
C46 H46 0.9500 . ?
C47 F32B 1.274(7) . ?
C47 F31A 1.301(11) . ?
C47 F31B 1.329(12) . ?
C47 F33A 1.356(7) . ?
C47 F33B 1.361(7) . ?
C47 F32A 1.387(9) . ?
C48 F35 1.336(4) . ?
C48 F36 1.341(4) . ?
C48 F34 1.347(4) . ?
C49 C54 1.387(4) . ?
C49 C50 1.405(5) . ?
C49 B2 1.634(5) . ?
C50 C51 1.393(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(5) . ?
C51 C55 1.493(5) . ?
C52 C53 1.373(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(5) . ?
C53 C56 1.489(5) . ?
C54 H54 0.9500 . ?
C55 F38 1.326(4) . ?
C55 F39 1.327(4) . ?
C55 F37 1.340(5) . ?
C56 F40 1.324(4) . ?
C56 F42 1.330(4) . ?
C56 F41 1.352(5) . ?
C57 C58 1.399(5) . ?
C57 C62 1.403(5) . ?
C57 B2 1.645(5) . ?
C58 C59 1.388(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(5) . ?
C59 C63 1.497(5) . ?
C60 C61 1.383(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.393(5) . ?
C61 C64 1.479(5) . ?
C62 H62 0.9500 . ?
C63 F43A 1.315(13) . ?
C63 F45B 1.315(9) . ?
C63 F44A 1.335(8) . ?
C63 F44B 1.349(8) . ?
C63 F43B 1.366(13) . ?
C63 F45A 1.367(13) . ?
C64 F46 1.327(4) . ?
C64 F47 1.331(5) . ?
C64 F48 1.332(5) . ?
N1 C70 1.487(5) . ?
N1 C65 1.493(5) . ?
N1 C69 1.500(5) . ?
N1 C66 1.512(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.505(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.536(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.529(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.499(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.519(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.506(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N2A C75A 1.504(5) . ?
N2A C79A 1.506(5) . ?
N2A C78A 1.508(5) . ?
N2A C74A 1.509(5) . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A C76A 1.556(10) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A C77A 1.534(10) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78A 1.539(9) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C79A C80A 1.515(9) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C80A C81A 1.531(9) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A C82A 1.527(9) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
N2B C74B 1.506(5) . ?
N2B C79B 1.507(5) . ?
N2B C78B 1.509(5) . ?
N2B C75B 1.510(5) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B C76B 1.526(9) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B C77B 1.532(10) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78B 1.536(10) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B C80B 1.522(10) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80B C81B 1.539(9) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B C82B 1.534(10) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 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
C6 C1 C2 115.2(3) . . ?
C6 C1 B1 124.0(3) . . ?
C2 C1 B1 120.9(3) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 C7 119.5(3) . . ?
C2 C3 C7 119.9(3) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C8 119.3(3) . . ?
C6 C5 C8 120.3(3) . . ?
C5 C6 C1 122.8(3) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
F1 C7 F3 106.5(4) . . ?
F1 C7 F2 105.0(4) . . ?
F3 C7 F2 104.5(3) . . ?
F1 C7 C3 113.5(3) . . ?
F3 C7 C3 113.9(3) . . ?
F2 C7 C3 112.5(3) . . ?
F5B C8 F4B 102.5(11) . . ?
F4A C8 F6A 110.2(9) . . ?
F5B C8 F6B 109.8(10) . . ?
F4B C8 F6B 103.2(8) . . ?
F4A C8 F5A 108.8(9) . . ?
F6A C8 F5A 100.8(9) . . ?
F5B C8 C5 114.6(9) . . ?
F4B C8 C5 115.1(8) . . ?
F4A C8 C5 111.2(8) . . ?
F6A C8 C5 115.1(6) . . ?
F6B C8 C5 110.8(6) . . ?
F5A C8 C5 110.0(8) . . ?
C10 C9 C14 115.9(3) . . ?
C10 C9 B1 123.8(3) . . ?
C14 C9 B1 120.2(3) . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 C15 119.5(3) . . ?
C10 C11 C15 119.7(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 C16 118.4(3) . . ?
C14 C13 C16 120.5(3) . . ?
C13 C14 C9 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
F7 C15 F9 106.2(3) . . ?
F7 C15 F8 106.0(3) . . ?
F9 C15 F8 104.8(3) . . ?
F7 C15 C11 113.8(3) . . ?
F9 C15 C11 113.3(3) . . ?
F8 C15 C11 112.0(3) . . ?
F11 C16 F12 106.4(3) . . ?
F11 C16 F10 105.5(3) . . ?
F12 C16 F10 105.9(3) . . ?
F11 C16 C13 112.5(3) . . ?
F12 C16 C13 113.2(3) . . ?
F10 C16 C13 112.6(3) . . ?
C18 C17 C22 115.1(3) . . ?
C18 C17 B1 125.8(3) . . ?
C22 C17 B1 119.1(3) . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C23 120.2(3) . . ?
C18 C19 C23 118.9(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 C24 119.6(3) . . ?
C22 C21 C24 119.7(3) . . ?
C21 C22 C17 122.9(3) . . ?
C21 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
F14 C23 F13 105.5(3) . . ?
F14 C23 F15 106.7(3) . . ?
F13 C23 F15 105.1(3) . . ?
F14 C23 C19 113.2(3) . . ?
F13 C23 C19 112.2(3) . . ?
F15 C23 C19 113.5(4) . . ?
F18A C24 F16A 112.6(9) . . ?
F16B C24 F17B 104.3(11) . . ?
F18A C24 F17A 100.7(6) . . ?
F16A C24 F17A 106.5(9) . . ?
F16B C24 F18B 105.3(8) . . ?
F17B C24 F18B 108.4(6) . . ?
F18A C24 C21 115.7(4) . . ?
F16B C24 C21 113.4(9) . . ?
F16A C24 C21 112.6(8) . . ?
F17B C24 C21 115.3(9) . . ?
F17A C24 C21 107.5(8) . . ?
F18B C24 C21 109.6(4) . . ?
C26 C25 C30 115.1(3) . . ?
C26 C25 B1 126.9(3) . . ?
C30 C25 B1 118.0(3) . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 C31 120.8(3) . . ?
C26 C27 C31 118.2(3) . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 C32 118.6(3) . . ?
C28 C29 C32 121.0(3) . . ?
C29 C30 C25 123.5(3) . . ?
C29 C30 H30 118.3 . . ?
C25 C30 H30 118.3 . . ?
F20 C31 F21 107.0(3) . . ?
F20 C31 F19 105.2(3) . . ?
F21 C31 F19 105.1(3) . . ?
F20 C31 C27 113.4(3) . . ?
F21 C31 C27 113.1(3) . . ?
F19 C31 C27 112.4(3) . . ?
F22 C32 F24 107.6(3) . . ?
F22 C32 F23 105.5(3) . . ?
F24 C32 F23 105.4(3) . . ?
F22 C32 C29 114.3(3) . . ?
F24 C32 C29 112.2(3) . . ?
F23 C32 C29 111.1(3) . . ?
C17 B1 C25 105.4(3) . . ?
C17 B1 C1 112.5(3) . . ?
C25 B1 C1 109.0(3) . . ?
C17 B1 C9 110.3(3) . . ?
C25 B1 C9 112.4(3) . . ?
C1 B1 C9 107.3(3) . . ?
C34 C33 C38 115.1(3) . . ?
C34 C33 B2 126.4(3) . . ?
C38 C33 B2 118.6(3) . . ?
C33 C34 C35 122.2(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 C39 120.0(3) . . ?
C34 C35 C39 118.6(3) . . ?
C35 C36 C37 117.6(3) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 H36 121.2 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 C40 119.0(3) . . ?
C36 C37 C40 120.1(3) . . ?
C37 C38 C33 122.9(3) . . ?
C37 C38 H38 118.6 . . ?
C33 C38 H38 118.6 . . ?
F27 C39 F26 106.0(3) . . ?
F27 C39 F25 105.3(3) . . ?
F26 C39 F25 104.5(3) . . ?
F27 C39 C35 114.5(3) . . ?
F26 C39 C35 113.0(3) . . ?
F25 C39 C35 112.7(3) . . ?
F30B C40 F28B 120.7(8) . . ?
F29A C40 F28A 111.7(8) . . ?
F29A C40 F30A 98.8(6) . . ?
F28A C40 F30A 100.4(6) . . ?
F30B C40 F29B 91.1(5) . . ?
F28B C40 F29B 99.6(5) . . ?
F29A C40 C37 117.7(5) . . ?
F30B C40 C37 117.3(4) . . ?
F28B C40 C37 115.1(7) . . ?
F28A C40 C37 117.2(8) . . ?
F30A C40 C37 107.5(4) . . ?
F29B C40 C37 106.0(3) . . ?
C46 C41 C42 115.9(3) . . ?
C46 C41 B2 125.2(3) . . ?
C42 C41 B2 118.9(3) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 C47 120.8(3) . . ?
C44 C43 C47 118.2(3) . . ?
C43 C44 C45 118.1(3) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 C48 120.1(3) . . ?
C46 C45 C48 119.0(3) . . ?
C41 C46 C45 122.2(3) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
F32B C47 F31B 113.8(8) . . ?
F31A C47 F33A 105.7(5) . . ?
F32B C47 F33B 110.4(6) . . ?
F31B C47 F33B 102.7(6) . . ?
F31A C47 F32A 101.8(6) . . ?
F33A C47 F32A 101.2(5) . . ?
F32B C47 C43 113.7(6) . . ?
F31A C47 C43 117.8(6) . . ?
F31B C47 C43 107.4(6) . . ?
F33A C47 C43 115.5(4) . . ?
F33B C47 C43 108.1(4) . . ?
F32A C47 C43 112.9(4) . . ?
F35 C48 F36 106.5(3) . . ?
F35 C48 F34 105.6(3) . . ?
F36 C48 F34 105.0(3) . . ?
F35 C48 C45 113.8(3) . . ?
F36 C48 C45 113.1(3) . . ?
F34 C48 C45 112.3(3) . . ?
C54 C49 C50 115.7(3) . . ?
C54 C49 B2 125.8(3) . . ?
C50 C49 B2 118.5(3) . . ?
C51 C50 C49 122.1(3) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 C55 119.0(3) . . ?
C50 C51 C55 120.3(3) . . ?
C53 C52 C51 118.1(3) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 C56 119.7(3) . . ?
C54 C53 C56 118.8(3) . . ?
C49 C54 C53 122.1(3) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
F38 C55 F39 107.0(3) . . ?
F38 C55 F37 105.1(3) . . ?
F39 C55 F37 106.3(3) . . ?
F38 C55 C51 113.6(3) . . ?
F39 C55 C51 112.6(3) . . ?
F37 C55 C51 111.6(3) . . ?
F40 C56 F42 106.6(3) . . ?
F40 C56 F41 104.9(3) . . ?
F42 C56 F41 105.7(3) . . ?
F40 C56 C53 113.6(3) . . ?
F42 C56 C53 113.5(3) . . ?
F41 C56 C53 111.9(3) . . ?
C58 C57 C62 115.3(3) . . ?
C58 C57 B2 124.2(3) . . ?
C62 C57 B2 120.5(3) . . ?
C59 C58 C57 122.5(3) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 C63 119.3(3) . . ?
C58 C59 C63 119.7(4) . . ?
C59 C60 C61 118.4(3) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 C64 119.9(3) . . ?
C62 C61 C64 119.4(3) . . ?
C61 C62 C57 122.2(3) . . ?
C61 C62 H62 118.9 . . ?
C57 C62 H62 118.9 . . ?
F43A C63 F44A 109.7(8) . . ?
F45B C63 F44B 104.1(11) . . ?
F45B C63 F43B 108.8(9) . . ?
F44B C63 F43B 103.5(8) . . ?
F43A C63 F45A 103.9(9) . . ?
F44A C63 F45A 107.8(11) . . ?
F43A C63 C59 111.7(6) . . ?
F45B C63 C59 116.2(9) . . ?
F44A C63 C59 115.0(8) . . ?
F44B C63 C59 108.9(7) . . ?
F43B C63 C59 114.1(6) . . ?
F45A C63 C59 108.2(9) . . ?
F46 C64 F47 104.9(3) . . ?
F46 C64 F48 105.6(3) . . ?
F47 C64 F48 106.0(4) . . ?
F46 C64 C61 113.8(3) . . ?
F47 C64 C61 112.8(3) . . ?
F48 C64 C61 112.9(3) . . ?
C33 B2 C49 105.7(3) . . ?
C33 B2 C41 111.6(3) . . ?
C49 B2 C41 110.6(3) . . ?
C33 B2 C57 110.3(3) . . ?
C49 B2 C57 111.7(3) . . ?
C41 B2 C57 107.0(3) . . ?
C70 N1 C65 110.8(3) . . ?
C70 N1 C69 113.2(3) . . ?
C65 N1 C69 110.6(3) . . ?
C70 N1 C66 110.1(3) . . ?
C65 N1 C66 109.4(3) . . ?
C69 N1 C66 102.5(3) . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N1 105.1(3) . . ?
C67 C66 H66A 110.7 . . ?
N1 C66 H66A 110.7 . . ?
C67 C66 H66B 110.7 . . ?
N1 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C66 C67 C68 105.6(3) . . ?
C66 C67 H67A 110.6 . . ?
C68 C67 H67A 110.6 . . ?
C66 C67 H67B 110.6 . . ?
C68 C67 H67B 110.6 . . ?
H67A C67 H67B 108.8 . . ?
C69 C68 C67 105.5(3) . . ?
C69 C68 H68A 110.6 . . ?
C67 C68 H68A 110.6 . . ?
C69 C68 H68B 110.6 . . ?
C67 C68 H68B 110.6 . . ?
H68A C68 H68B 108.8 . . ?
N1 C69 C68 105.3(3) . . ?
N1 C69 H69A 110.7 . . ?
C68 C69 H69A 110.7 . . ?
N1 C69 H69B 110.7 . . ?
C68 C69 H69B 110.7 . . ?
H69A C69 H69B 108.8 . . ?
N1 C70 C71 116.4(3) . . ?
N1 C70 H70A 108.2 . . ?
C71 C70 H70A 108.2 . . ?
N1 C70 H70B 108.2 . . ?
C71 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 110.2(3) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 111.7(4) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75A N2A C79A 110.4(10) . . ?
C75A N2A C78A 101.8(14) . . ?
C79A N2A C78A 108.9(12) . . ?
C75A N2A C74A 114.0(12) . . ?
C79A N2A C74A 103.1(9) . . ?
C78A N2A C74A 118.7(15) . . ?
N2A C74A H74A 109.5 . . ?
N2A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
N2A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
N2A C75A C76A 94.8(9) . . ?
N2A C75A H75A 112.8 . . ?
C76A C75A H75A 112.8 . . ?
N2A C75A H75B 112.8 . . ?
C76A C75A H75B 112.8 . . ?
H75A C75A H75B 110.2 . . ?
C77A C76A C75A 112.0(11) . . ?
C77A C76A H76A 109.2 . . ?
C75A C76A H76A 109.2 . . ?
C77A C76A H76B 109.2 . . ?
C75A C76A H76B 109.2 . . ?
H76A C76A H76B 107.9 . . ?
C76A C77A C78A 98.2(14) . . ?
C76A C77A H77A 112.1 . . ?
C78A C77A H77A 112.1 . . ?
C76A C77A H77B 112.1 . . ?
C78A C77A H77B 112.1 . . ?
H77A C77A H77B 109.8 . . ?
N2A C78A C77A 103.5(14) . . ?
N2A C78A H78A 111.1 . . ?
C77A C78A H78A 111.1 . . ?
N2A C78A H78B 111.1 . . ?
C77A C78A H78B 111.1 . . ?
H78A C78A H78B 109.0 . . ?
N2A C79A C80A 118.5(10) . . ?
N2A C79A H79A 107.7 . . ?
C80A C79A H79A 107.7 . . ?
N2A C79A H79B 107.7 . . ?
C80A C79A H79B 107.7 . . ?
H79A C79A H79B 107.1 . . ?
C79A C80A C81A 112.6(7) . . ?
C79A C80A H80A 109.1 . . ?
C81A C80A H80A 109.1 . . ?
C79A C80A H80B 109.1 . . ?
C81A C80A H80B 109.1 . . ?
H80A C80A H80B 107.8 . . ?
C82A C81A C80A 105.2(12) . . ?
C82A C81A H81A 110.7 . . ?
C80A C81A H81A 110.7 . . ?
C82A C81A H81B 110.7 . . ?
C80A C81A H81B 110.7 . . ?
H81A C81A H81B 108.8 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C74B N2B C79B 112(2) . . ?
C74B N2B C78B 111(2) . . ?
C79B N2B C78B 112.2(18) . . ?
C74B N2B C75B 101.6(16) . . ?
C79B N2B C75B 126.1(16) . . ?
C78B N2B C75B 92.0(18) . . ?
N2B C74B H74D 109.5 . . ?
N2B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
N2B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
N2B C75B C76B 111.4(11) . . ?
N2B C75B H75C 109.3 . . ?
C76B C75B H75C 109.3 . . ?
N2B C75B H75D 109.3 . . ?
C76B C75B H75D 109.3 . . ?
H75C C75B H75D 108.0 . . ?
C75B C76B C77B 101.1(11) . . ?
C75B C76B H76C 111.6 . . ?
C77B C76B H76C 111.6 . . ?
C75B C76B H76D 111.6 . . ?
C77B C76B H76D 111.6 . . ?
H76C C76B H76D 109.4 . . ?
C76B C77B C78B 102.2(18) . . ?
C76B C77B H77C 111.3 . . ?
C78B C77B H77C 111.3 . . ?
C76B C77B H77D 111.3 . . ?
C78B C77B H77D 111.3 . . ?
H77C C77B H77D 109.2 . . ?
N2B C78B C77B 106.1(17) . . ?
N2B C78B H78C 110.5 . . ?
C77B C78B H78C 110.5 . . ?
N2B C78B H78D 110.5 . . ?
C77B C78B H78D 110.5 . . ?
H78C C78B H78D 108.7 . . ?
N2B C79B C80B 108.2(15) . . ?
N2B C79B H79C 110.1 . . ?
C80B C79B H79C 110.1 . . ?
N2B C79B H79D 110.1 . . ?
C80B C79B H79D 110.1 . . ?
H79C C79B H79D 108.4 . . ?
C79B C80B C81B 111.5(13) . . ?
C79B C80B H80C 109.3 . . ?
C81B C80B H80C 109.3 . . ?
C79B C80B H80D 109.3 . . ?
C81B C80B H80D 109.3 . . ?
H80C C80B H80D 108.0 . . ?
C82B C81B C80B 115.1(15) . . ?
C82B C81B H81C 108.5 . . ?
C80B C81B H81C 108.5 . . ?
C82B C81B H81D 108.5 . . ?
C80B C81B H81D 108.5 . . ?
H81C C81B H81D 107.5 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 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
C6 C1 C2 C3 -2.0(5) . . . . ?
B1 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C7 -178.6(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C7 C3 C4 C5 179.9(3) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 C8 176.9(4) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C8 C5 C6 C1 -178.8(4) . . . . ?
C2 C1 C6 C5 2.5(5) . . . . ?
B1 C1 C6 C5 -178.0(3) . . . . ?
C4 C3 C7 F1 146.0(4) . . . . ?
C2 C3 C7 F1 -35.1(5) . . . . ?
C4 C3 C7 F3 23.9(5) . . . . ?
C2 C3 C7 F3 -157.3(3) . . . . ?
C4 C3 C7 F2 -94.9(4) . . . . ?
C2 C3 C7 F2 83.9(5) . . . . ?
C4 C5 C8 F5B -86.9(10) . . . . ?
C6 C5 C8 F5B 90.6(10) . . . . ?
C4 C5 C8 F4B 31.6(8) . . . . ?
C6 C5 C8 F4B -150.9(7) . . . . ?
C4 C5 C8 F4A 50.3(7) . . . . ?
C6 C5 C8 F4A -132.2(6) . . . . ?
C4 C5 C8 F6A 176.6(6) . . . . ?
C6 C5 C8 F6A -5.9(7) . . . . ?
C4 C5 C8 F6B 148.1(6) . . . . ?
C6 C5 C8 F6B -34.4(7) . . . . ?
C4 C5 C8 F5A -70.4(9) . . . . ?
C6 C5 C8 F5A 107.1(9) . . . . ?
C14 C9 C10 C11 1.0(5) . . . . ?
B1 C9 C10 C11 178.4(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C11 C15 -177.1(3) . . . . ?
C10 C11 C12 C13 -1.7(5) . . . . ?
C15 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C11 C12 C13 C16 179.4(3) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C16 C13 C14 C9 -177.9(3) . . . . ?
C10 C9 C14 C13 -1.3(5) . . . . ?
B1 C9 C14 C13 -178.8(3) . . . . ?
C12 C11 C15 F7 144.3(3) . . . . ?
C10 C11 C15 F7 -38.0(5) . . . . ?
C12 C11 C15 F9 22.9(5) . . . . ?
C10 C11 C15 F9 -159.4(3) . . . . ?
C12 C11 C15 F8 -95.5(4) . . . . ?
C10 C11 C15 F8 82.2(4) . . . . ?
C12 C13 C16 F11 -89.2(4) . . . . ?
C14 C13 C16 F11 88.8(4) . . . . ?
C12 C13 C16 F12 150.1(4) . . . . ?
C14 C13 C16 F12 -31.9(5) . . . . ?
C12 C13 C16 F10 30.0(5) . . . . ?
C14 C13 C16 F10 -152.0(4) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
B1 C17 C18 C19 -177.7(3) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C17 C18 C19 C23 -178.4(3) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C23 C19 C20 C21 178.1(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C19 C20 C21 C24 -177.5(3) . . . . ?
C20 C21 C22 C17 0.4(6) . . . . ?
C24 C21 C22 C17 178.5(3) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
B1 C17 C22 C21 177.2(3) . . . . ?
C20 C19 C23 F14 141.1(4) . . . . ?
C18 C19 C23 F14 -39.5(5) . . . . ?
C20 C19 C23 F13 -99.6(4) . . . . ?
C18 C19 C23 F13 79.8(4) . . . . ?
C20 C19 C23 F15 19.4(5) . . . . ?
C18 C19 C23 F15 -161.2(3) . . . . ?
C20 C21 C24 F18A -164.0(6) . . . . ?
C22 C21 C24 F18A 17.8(7) . . . . ?
C20 C21 C24 F16B -13.4(8) . . . . ?
C22 C21 C24 F16B 168.4(7) . . . . ?
C20 C21 C24 F16A -32.5(8) . . . . ?
C22 C21 C24 F16A 149.3(7) . . . . ?
C20 C21 C24 F17B 106.7(8) . . . . ?
C22 C21 C24 F17B -71.5(8) . . . . ?
C20 C21 C24 F17A 84.4(7) . . . . ?
C22 C21 C24 F17A -93.8(7) . . . . ?
C20 C21 C24 F18B -130.7(5) . . . . ?
C22 C21 C24 F18B 51.1(5) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
B1 C25 C26 C27 177.5(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C31 -178.3(3) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C31 C27 C28 C29 178.8(3) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C27 C28 C29 C32 -177.3(3) . . . . ?
C28 C29 C30 C25 -2.6(5) . . . . ?
C32 C29 C30 C25 175.3(3) . . . . ?
C26 C25 C30 C29 3.0(5) . . . . ?
B1 C25 C30 C29 -176.0(3) . . . . ?
C28 C27 C31 F20 -112.8(4) . . . . ?
C26 C27 C31 F20 65.0(4) . . . . ?
C28 C27 C31 F21 9.2(5) . . . . ?
C26 C27 C31 F21 -173.0(3) . . . . ?
C28 C27 C31 F19 128.0(4) . . . . ?
C26 C27 C31 F19 -54.2(5) . . . . ?
C30 C29 C32 F22 -167.9(3) . . . . ?
C28 C29 C32 F22 10.0(5) . . . . ?
C30 C29 C32 F24 -45.0(5) . . . . ?
C28 C29 C32 F24 132.9(4) . . . . ?
C30 C29 C32 F23 72.8(4) . . . . ?
C28 C29 C32 F23 -109.3(4) . . . . ?
C18 C17 B1 C25 128.5(3) . . . . ?
C22 C17 B1 C25 -49.3(4) . . . . ?
C18 C17 B1 C1 9.8(5) . . . . ?
C22 C17 B1 C1 -167.9(3) . . . . ?
C18 C17 B1 C9 -110.0(4) . . . . ?
C22 C17 B1 C9 72.3(4) . . . . ?
C26 C25 B1 C17 125.6(3) . . . . ?
C30 C25 B1 C17 -55.5(4) . . . . ?
C26 C25 B1 C1 -113.4(4) . . . . ?
C30 C25 B1 C1 65.5(4) . . . . ?
C26 C25 B1 C9 5.5(5) . . . . ?
C30 C25 B1 C9 -175.6(3) . . . . ?
C6 C1 B1 C17 111.0(4) . . . . ?
C2 C1 B1 C17 -69.5(4) . . . . ?
C6 C1 B1 C25 -5.5(4) . . . . ?
C2 C1 B1 C25 173.9(3) . . . . ?
C6 C1 B1 C9 -127.5(3) . . . . ?
C2 C1 B1 C9 52.0(4) . . . . ?
C10 C9 B1 C17 -4.8(5) . . . . ?
C14 C9 B1 C17 172.6(3) . . . . ?
C10 C9 B1 C25 112.5(4) . . . . ?
C14 C9 B1 C25 -70.2(4) . . . . ?
C10 C9 B1 C1 -127.7(3) . . . . ?
C14 C9 B1 C1 49.7(4) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
B2 C33 C34 C35 178.6(3) . . . . ?
C33 C34 C35 C36 -2.1(5) . . . . ?
C33 C34 C35 C39 -179.2(3) . . . . ?
C34 C35 C36 C37 2.1(5) . . . . ?
C39 C35 C36 C37 179.2(3) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C35 C36 C37 C40 -178.3(3) . . . . ?
C36 C37 C38 C33 -3.4(6) . . . . ?
C40 C37 C38 C33 175.5(3) . . . . ?
C34 C33 C38 C37 3.3(5) . . . . ?
B2 C33 C38 C37 -176.0(3) . . . . ?
C36 C35 C39 F27 5.7(5) . . . . ?
C34 C35 C39 F27 -177.1(3) . . . . ?
C36 C35 C39 F26 127.2(4) . . . . ?
C34 C35 C39 F26 -55.6(5) . . . . ?
C36 C35 C39 F25 -114.7(4) . . . . ?
C34 C35 C39 F25 62.5(4) . . . . ?
C38 C37 C40 F29A -18.5(8) . . . . ?
C36 C37 C40 F29A 160.4(7) . . . . ?
C38 C37 C40 F30B 30.3(7) . . . . ?
C36 C37 C40 F30B -150.8(5) . . . . ?
C38 C37 C40 F28B -178.5(6) . . . . ?
C36 C37 C40 F28B 0.4(7) . . . . ?
C38 C37 C40 F28A -156.1(6) . . . . ?
C36 C37 C40 F28A 22.7(7) . . . . ?
C38 C37 C40 F30A 91.9(4) . . . . ?
C36 C37 C40 F30A -89.3(5) . . . . ?
C38 C37 C40 F29B -69.5(5) . . . . ?
C36 C37 C40 F29B 109.4(5) . . . . ?
C46 C41 C42 C43 -1.1(5) . . . . ?
B2 C41 C42 C43 178.0(3) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C41 C42 C43 C47 -177.6(3) . . . . ?
C42 C43 C44 C45 -0.8(5) . . . . ?
C47 C43 C44 C45 178.4(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C43 C44 C45 C48 177.2(3) . . . . ?
C42 C41 C46 C45 -0.1(5) . . . . ?
B2 C41 C46 C45 -179.1(3) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C48 C45 C46 C41 -176.8(3) . . . . ?
C42 C43 C47 F32B -25.7(8) . . . . ?
C44 C43 C47 F32B 155.1(7) . . . . ?
C42 C43 C47 F31A 126.7(6) . . . . ?
C44 C43 C47 F31A -52.5(7) . . . . ?
C42 C43 C47 F31B 101.1(6) . . . . ?
C44 C43 C47 F31B -78.0(6) . . . . ?
C42 C43 C47 F33A -107.2(6) . . . . ?
C44 C43 C47 F33A 73.6(6) . . . . ?
C42 C43 C47 F33B -148.7(5) . . . . ?
C44 C43 C47 F33B 32.1(6) . . . . ?
C42 C43 C47 F32A 8.5(7) . . . . ?
C44 C43 C47 F32A -170.7(5) . . . . ?
C44 C45 C48 F35 15.2(5) . . . . ?
C46 C45 C48 F35 -167.2(3) . . . . ?
C44 C45 C48 F36 136.8(3) . . . . ?
C46 C45 C48 F36 -45.6(4) . . . . ?
C44 C45 C48 F34 -104.7(4) . . . . ?
C46 C45 C48 F34 73.0(4) . . . . ?
C54 C49 C50 C51 -0.9(5) . . . . ?
B2 C49 C50 C51 177.7(3) . . . . ?
C49 C50 C51 C52 0.4(5) . . . . ?
C49 C50 C51 C55 178.8(3) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C55 C51 C52 C53 -178.3(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C51 C52 C53 C56 176.2(3) . . . . ?
C50 C49 C54 C53 0.9(5) . . . . ?
B2 C49 C54 C53 -177.6(3) . . . . ?
C52 C53 C54 C49 -0.5(5) . . . . ?
C56 C53 C54 C49 -176.8(3) . . . . ?
C52 C51 C55 F38 -159.8(3) . . . . ?
C50 C51 C55 F38 21.8(5) . . . . ?
C52 C51 C55 F39 -38.0(5) . . . . ?
C50 C51 C55 F39 143.6(4) . . . . ?
C52 C51 C55 F37 81.5(4) . . . . ?
C50 C51 C55 F37 -96.9(4) . . . . ?
C52 C53 C56 F40 16.6(5) . . . . ?
C54 C53 C56 F40 -167.0(3) . . . . ?
C52 C53 C56 F42 138.7(4) . . . . ?
C54 C53 C56 F42 -44.9(5) . . . . ?
C52 C53 C56 F41 -101.8(4) . . . . ?
C54 C53 C56 F41 74.6(4) . . . . ?
C62 C57 C58 C59 2.1(5) . . . . ?
B2 C57 C58 C59 -178.1(3) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C57 C58 C59 C63 -179.2(3) . . . . ?
C58 C59 C60 C61 -0.3(5) . . . . ?
C63 C59 C60 C61 177.8(3) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C59 C60 C61 C64 179.3(3) . . . . ?
C60 C61 C62 C57 0.7(5) . . . . ?
C64 C61 C62 C57 -178.1(3) . . . . ?
C58 C57 C62 C61 -1.9(5) . . . . ?
B2 C57 C62 C61 178.3(3) . . . . ?
C60 C59 C63 F43A 151.4(6) . . . . ?
C58 C59 C63 F43A -30.4(7) . . . . ?
C60 C59 C63 F45B 52.4(10) . . . . ?
C58 C59 C63 F45B -129.5(9) . . . . ?
C60 C59 C63 F44A -82.8(8) . . . . ?
C58 C59 C63 F44A 95.3(8) . . . . ?
C60 C59 C63 F44B -64.7(8) . . . . ?
C58 C59 C63 F44B 113.5(7) . . . . ?
C60 C59 C63 F43B -179.8(6) . . . . ?
C58 C59 C63 F43B -1.6(7) . . . . ?
C60 C59 C63 F45A 37.7(9) . . . . ?
C58 C59 C63 F45A -144.2(8) . . . . ?
C60 C61 C64 F46 17.4(5) . . . . ?
C62 C61 C64 F46 -163.9(3) . . . . ?
C60 C61 C64 F47 -102.1(4) . . . . ?
C62 C61 C64 F47 76.7(4) . . . . ?
C60 C61 C64 F48 137.8(4) . . . . ?
C62 C61 C64 F48 -43.5(5) . . . . ?
C34 C33 B2 C49 121.7(3) . . . . ?
C38 C33 B2 C49 -59.1(4) . . . . ?
C34 C33 B2 C41 1.5(5) . . . . ?
C38 C33 B2 C41 -179.3(3) . . . . ?
C34 C33 B2 C57 -117.3(3) . . . . ?
C38 C33 B2 C57 61.9(4) . . . . ?
C54 C49 B2 C33 130.2(3) . . . . ?
C50 C49 B2 C33 -48.2(4) . . . . ?
C54 C49 B2 C41 -108.9(4) . . . . ?
C50 C49 B2 C41 72.7(4) . . . . ?
C54 C49 B2 C57 10.2(5) . . . . ?
C50 C49 B2 C57 -168.2(3) . . . . ?
C46 C41 B2 C33 113.8(4) . . . . ?
C42 C41 B2 C33 -65.3(4) . . . . ?
C46 C41 B2 C49 -3.6(5) . . . . ?
C42 C41 B2 C49 177.4(3) . . . . ?
C46 C41 B2 C57 -125.5(3) . . . . ?
C42 C41 B2 C57 55.5(4) . . . . ?
C58 C57 B2 C33 -5.7(4) . . . . ?
C62 C57 B2 C33 174.1(3) . . . . ?
C58 C57 B2 C49 111.6(4) . . . . ?
C62 C57 B2 C49 -68.7(4) . . . . ?
C58 C57 B2 C41 -127.2(3) . . . . ?
C62 C57 B2 C41 52.5(4) . . . . ?
C70 N1 C66 C67 160.3(3) . . . . ?
C65 N1 C66 C67 -77.8(4) . . . . ?
C69 N1 C66 C67 39.6(4) . . . . ?
N1 C66 C67 C68 -26.5(4) . . . . ?
C66 C67 C68 C69 3.4(4) . . . . ?
C70 N1 C69 C68 -155.7(3) . . . . ?
C65 N1 C69 C68 79.3(4) . . . . ?
C66 N1 C69 C68 -37.2(4) . . . . ?
C67 C68 C69 N1 21.2(4) . . . . ?
C65 N1 C70 C71 61.3(4) . . . . ?
C69 N1 C70 C71 -63.5(4) . . . . ?
C66 N1 C70 C71 -177.5(3) . . . . ?
N1 C70 C71 C72 179.0(3) . . . . ?
C70 C71 C72 C73 172.2(4) . . . . ?
C79A N2A C75A C76A -165.2(10) . . . . ?
C78A N2A C75A C76A -49.7(14) . . . . ?
C74A N2A C75A C76A 79.3(12) . . . . ?
N2A C75A C76A C77A 31.6(15) . . . . ?
C75A C76A C77A C78A -1.0(19) . . . . ?
C75A N2A C78A C77A 54(2) . . . . ?
C79A N2A C78A C77A 170.9(17) . . . . ?
C74A N2A C78A C77A -72(2) . . . . ?
C76A C77A C78A N2A -31(2) . . . . ?
C75A N2A C79A C80A -60.5(15) . . . . ?
C78A N2A C79A C80A -171.5(16) . . . . ?
C74A N2A C79A C80A 61.6(16) . . . . ?
N2A C79A C80A C81A 175.9(11) . . . . ?
C79A C80A C81A C82A -179.1(13) . . . . ?
C74B N2B C75B C76B -67.9(19) . . . . ?
C79B N2B C75B C76B 163(2) . . . . ?
C78B N2B C75B C76B 44(2) . . . . ?
N2B C75B C76B C77B -21.2(18) . . . . ?
C75B C76B C77B C78B -12(2) . . . . ?
C74B N2B C78B C77B 53(3) . . . . ?
C79B N2B C78B C77B 179(2) . . . . ?
C75B N2B C78B C77B -51(3) . . . . ?
C76B C77B C78B N2B 42(3) . . . . ?
C74B N2B C79B C80B -81(3) . . . . ?
C78B N2B C79B C80B 153(3) . . . . ?
C75B N2B C79B C80B 43(3) . . . . ?
N2B C79B C80B C81B -173.4(17) . . . . ?
C79B C80B C81B C82B -54(2) . . . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_embim_barf
_database_code_depnum_ccdc_archive 'CCDC 1514184'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C10 H13 N2, C H2 Cl2'
_chemical_formula_sum            'C43 H27 B Cl2 F24 N2'
_chemical_formula_weight         1109.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.2647(5)
_cell_length_b                   13.6343(5)
_cell_length_c                   14.9811(5)
_cell_angle_alpha                76.854(3)
_cell_angle_beta                 75.421(3)
_cell_angle_gamma                67.846(4)
_cell_volume                     2220.82(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16778
_cell_measurement_theta_min      2.0840
_cell_measurement_theta_max      32.0980

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_T_min  0.83547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.480
_oxdiff_exptl_absorpt_empirical_full_max 3.088
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            34008
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10153
_reflns_number_gt                7859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    SUPERFLIP
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 2013)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
An isotropic restraint was applied to some of the disordered fluorine and 
carbon atoms. DFIX was used to retain sensible bond lengths in the disorder 
model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+3.0951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10153
_refine_ls_number_parameters     707
_refine_ls_number_restraints     952
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C -0.0735(2) 0.79669(19) -0.18925(18) 0.0179(5) Uani 1 1 d . U . . .
C2 C -0.1364(2) 0.8027(2) -0.25741(19) 0.0207(5) Uani 1 1 d . U . . .
H2 H -0.0938 0.7918 -0.3188 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2595(2) 0.8242(2) -0.2379(2) 0.0239(5) Uani 1 1 d . U . . .
C4 C -0.3252(2) 0.8405(2) -0.1498(2) 0.0235(5) Uani 1 1 d . U . . .
H4 H -0.4092 0.8548 -0.1366 0.028 Uiso 1 1 calc R U . . .
C5 C -0.2652(2) 0.8355(2) -0.08174(19) 0.0219(5) Uani 1 1 d . U . . .
C6 C -0.1424(2) 0.81469(19) -0.10094(18) 0.0192(5) Uani 1 1 d . U . . .
H6 H -0.1040 0.8126 -0.0525 0.023 Uiso 1 1 calc R U . . .
C7 C -0.3223(3) 0.8332(3) -0.3138(2) 0.0338(7) Uani 1 1 d . U . . .
C8 C -0.3332(3) 0.8552(3) 0.0137(2) 0.0298(6) Uani 1 1 d . U . . .
C9 C 0.0668(2) 0.90666(19) -0.24253(18) 0.0174(5) Uani 1 1 d . U . . .
C10 C 0.0578(2) 0.9627(2) -0.33250(19) 0.0202(5) Uani 1 1 d . U . . .
H10 H 0.0587 0.9262 -0.3798 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0475(2) 1.0696(2) -0.35499(18) 0.0214(5) Uani 1 1 d . U . . .
C12 C 0.0452(2) 1.1262(2) -0.28844(19) 0.0227(5) Uani 1 1 d . U . . .
H12 H 0.0401 1.1991 -0.3041 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0506(2) 1.0733(2) -0.19853(19) 0.0212(5) Uani 1 1 d . U . . .
C14 C 0.0612(2) 0.9662(2) -0.17614(18) 0.0199(5) Uani 1 1 d . U . . .
H14 H 0.0648 0.9323 -0.1136 0.024 Uiso 1 1 calc R U . . .
C15 C 0.0356(3) 1.1253(2) -0.4515(2) 0.0286(6) Uani 1 1 d . U . . .
C16 C 0.0401(3) 1.1320(2) -0.1229(2) 0.0286(6) Uani 1 1 d . U . . .
C17 C 0.1420(2) 0.7145(2) -0.29896(18) 0.0204(5) Uani 1 1 d . U . . .
C18 C 0.1145(3) 0.6296(2) -0.3134(2) 0.0249(6) Uani 1 1 d . U . . .
H18 H 0.0470 0.6140 -0.2746 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1827(3) 0.5670(2) -0.3829(2) 0.0306(6) Uani 1 1 d . U . . .
C20 C 0.2817(3) 0.5869(2) -0.4408(2) 0.0306(6) Uani 1 1 d . U . . .
H20 H 0.3274 0.5454 -0.4891 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3122(3) 0.6685(2) -0.4264(2) 0.0261(6) Uani 1 1 d . U . . .
C22 C 0.2439(2) 0.7306(2) -0.35682(19) 0.0218(5) Uani 1 1 d . U . . .
H22 H 0.2678 0.7861 -0.3484 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1493(4) 0.4765(3) -0.3929(3) 0.0513(10) Uani 1 1 d . U . . .
C24 C 0.4176(3) 0.6942(3) -0.4862(2) 0.0315(6) Uani 1 1 d . U . . .
C25 C 0.1367(2) 0.72158(19) -0.12601(18) 0.0186(5) Uani 1 1 d . U . . .
C26 C 0.1012(2) 0.6458(2) -0.05773(19) 0.0206(5) Uani 1 1 d . U . . .
H26 H 0.0331 0.6306 -0.0614 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1613(3) 0.5919(2) 0.0153(2) 0.0243(6) Uani 1 1 d . U . . .
C28 C 0.2613(3) 0.6100(2) 0.0237(2) 0.0243(5) Uani 1 1 d . U . . .
H28 H 0.3022 0.5732 0.0741 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2999(2) 0.6836(2) -0.0441(2) 0.0238(5) Uani 1 1 d . U . . .
C30 C 0.2391(2) 0.7381(2) -0.11709(19) 0.0206(5) Uani 1 1 d . U . . .
H30 H 0.2679 0.7882 -0.1624 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1189(3) 0.5103(2) 0.0848(2) 0.0351(7) Uani 1 1 d . U . . .
C32 C 0.4055(3) 0.7077(3) -0.0365(2) 0.0316(6) Uani 1 1 d . U . . .
C33 C 0.6776(4) 0.5532(4) 0.1770(3) 0.0614(12) Uani 1 1 d . U . . .
H33A H 0.6780 0.5443 0.1138 0.092 Uiso 1 1 calc R U . . .
H33B H 0.7050 0.4826 0.2146 0.092 Uiso 1 1 calc R U . . .
H33C H 0.7311 0.5924 0.1742 0.092 Uiso 1 1 calc R U . . .
C34 C 0.5159(3) 0.7133(3) 0.2293(2) 0.0372(7) Uani 1 1 d . U . . .
H34 H 0.5657 0.7561 0.2146 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3237(3) 0.8603(3) 0.2709(3) 0.0418(8) Uani 1 1 d . U . . .
H35A H 0.3736 0.9025 0.2718 0.050 Uiso 1 1 calc R U . . .
H35B H 0.2658 0.8621 0.3305 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2582(3) 0.9084(3) 0.1922(3) 0.0459(9) Uani 1 1 d . U . . .
H36A H 0.3155 0.9109 0.1336 0.069 Uiso 1 1 calc R U . . .
H36B H 0.2044 0.9813 0.2011 0.069 Uiso 1 1 calc R U . . .
H36C H 0.2112 0.8650 0.1899 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3589(3) 0.6645(3) 0.2759(2) 0.0355(7) Uani 1 1 d . U . . .
C38 C 0.4581(3) 0.5784(3) 0.2496(2) 0.0401(7) Uani 1 1 d . U . . .
C39 C 0.4502(5) 0.4783(3) 0.2558(3) 0.0562(11) Uani 1 1 d . U . . .
H39 H 0.5178 0.4188 0.2371 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3404(5) 0.4706(3) 0.2901(3) 0.0596(11) Uani 1 1 d . U . . .
H40 H 0.3318 0.4027 0.2974 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2403(4) 0.5559(3) 0.3150(3) 0.0519(10) Uani 1 1 d . U . . .
H41 H 0.1649 0.5459 0.3362 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2473(4) 0.6552(3) 0.3098(3) 0.0445(8) Uani 1 1 d . U . . .
H42 H 0.1790 0.7142 0.3284 0.053 Uiso 1 1 calc R U . . .
C43 C 0.6236(4) -0.0952(4) 0.3914(4) 0.0616(12) Uani 1 1 d . U . . .
H43A H 0.5448 -0.1010 0.4239 0.074 Uiso 1 1 calc R U . . .
H43B H 0.6869 -0.1581 0.4167 0.074 Uiso 1 1 calc R U . . .
N1 N 0.5544(3) 0.6139(2) 0.2200(2) 0.0412(7) Uani 1 1 d . U . . .
N2 N 0.4000(3) 0.7496(2) 0.2615(2) 0.0348(6) Uani 1 1 d . U . . .
B1 B 0.0678(3) 0.7836(2) -0.2140(2) 0.0174(5) Uani 1 1 d . U . . .
F1 F -0.42352(18) 0.81116(19) -0.28212(14) 0.0438(5) Uani 1 1 d . U . . .
F2 F -0.3510(2) 0.93086(19) -0.36304(15) 0.0509(6) Uani 1 1 d . U . . .
F3 F -0.2562(2) 0.7666(2) -0.37499(15) 0.0510(6) Uani 1 1 d . U . . .
F4 F -0.27370(16) 0.79077(16) 0.08031(12) 0.0356(4) Uani 1 1 d . U . . .
F5 F -0.3571(2) 0.95434(17) 0.02856(15) 0.0463(5) Uani 1 1 d . U . . .
F6 F -0.43844(17) 0.8406(2) 0.03180(14) 0.0469(5) Uani 1 1 d . U . . .
F7 F 0.10399(18) 1.06439(15) -0.51621(12) 0.0371(4) Uani 1 1 d . U . . .
F8 F -0.07655(18) 1.15421(17) -0.46589(13) 0.0417(5) Uani 1 1 d . U . . .
F9 F 0.0620(3) 1.21409(17) -0.47131(14) 0.0541(6) Uani 1 1 d . U . . .
F10 F 0.0593(2) 1.22437(14) -0.15365(14) 0.0403(5) Uani 1 1 d . U . . .
F11 F 0.1158(2) 1.07504(15) -0.06488(14) 0.0437(5) Uani 1 1 d . U . . .
F12 F -0.06909(19) 1.15430(17) -0.06927(14) 0.0438(5) Uani 1 1 d . U . . .
F13A F 0.0448(7) 0.4829(7) -0.3648(8) 0.077(3) Uani 0.508(14) 1 d . U P A 1
F14A F 0.2113(11) 0.3836(5) -0.3314(7) 0.083(3) Uani 0.508(14) 1 d . U P A 1
F15A F 0.1913(12) 0.4424(11) -0.4719(8) 0.063(3) Uani 0.508(14) 1 d . U P A 1
F13B F 0.2256(11) 0.4181(11) -0.4548(10) 0.065(3) Uani 0.492(14) 1 d . U P A 2
F14B F 0.0393(8) 0.5211(7) -0.4280(10) 0.093(3) Uani 0.492(14) 1 d . U P A 2
F15B F 0.1241(12) 0.4185(7) -0.3198(5) 0.077(3) Uani 0.492(14) 1 d . U P A 2
F16 F 0.48070(18) 0.62591(16) -0.54640(14) 0.0440(5) Uani 1 1 d . U . . .
F17 F 0.4932(2) 0.6966(2) -0.43738(16) 0.0574(6) Uani 1 1 d . U . . .
F18 F 0.38644(19) 0.79089(16) -0.53721(16) 0.0474(5) Uani 1 1 d . U . . .
F19 F 0.0006(2) 0.53812(16) 0.10550(15) 0.0469(5) Uani 1 1 d . U . . .
F20 F 0.1550(2) 0.41844(16) 0.0515(2) 0.0607(7) Uani 1 1 d . U . . .
F21 F 0.1561(3) 0.4888(3) 0.16406(19) 0.0849(10) Uani 1 1 d . U . . .
F22A F 0.4305(4) 0.6830(4) 0.0472(2) 0.0620(14) Uani 0.755(7) 1 d . U P B 1
F23A F 0.3929(3) 0.8119(3) -0.0619(3) 0.0601(12) Uani 0.755(7) 1 d . U P B 1
F24A F 0.5045(3) 0.6611(4) -0.0932(3) 0.0679(14) Uani 0.755(7) 1 d . U P B 1
F22B F 0.4551(10) 0.7421(12) -0.1082(7) 0.056(3) Uani 0.245(7) 1 d . U P B 2
F23B F 0.4884(9) 0.6130(9) -0.0056(11) 0.065(4) Uani 0.245(7) 1 d . U P B 2
F24B F 0.3805(12) 0.7577(14) 0.0311(11) 0.072(4) Uani 0.245(7) 1 d . U P B 2
Cl1 Cl 0.63461(9) 0.02312(9) 0.41035(7) 0.0506(3) Uani 1 1 d . U . . .
Cl2 Cl 0.63990(13) -0.09279(15) 0.26949(10) 0.0860(5) Uani 1 1 d . 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
C1 C6 1.398(4) . ?
C1 C2 1.398(4) . ?
C1 B1 1.627(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 C7 1.487(4) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 C8 1.489(4) . ?
C6 H6 0.9500 . ?
C7 F2 1.331(4) . ?
C7 F3 1.332(4) . ?
C7 F1 1.332(4) . ?
C8 F5 1.330(4) . ?
C8 F6 1.331(3) . ?
C8 F4 1.336(4) . ?
C9 C14 1.395(4) . ?
C9 C10 1.399(4) . ?
C9 B1 1.630(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 C15 1.487(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C16 1.484(4) . ?
C14 H14 0.9500 . ?
C15 F9 1.321(4) . ?
C15 F7 1.328(4) . ?
C15 F8 1.340(4) . ?
C16 F10 1.327(3) . ?
C16 F11 1.333(4) . ?
C16 F12 1.339(4) . ?
C17 C22 1.392(4) . ?
C17 C18 1.395(4) . ?
C17 B1 1.628(4) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 C23 1.487(4) . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C24 1.488(4) . ?
C22 H22 0.9500 . ?
C23 F13A 1.221(7) . ?
C23 F15B 1.240(8) . ?
C23 F15A 1.282(12) . ?
C23 F13B 1.306(12) . ?
C23 F14B 1.436(10) . ?
C23 F14A 1.458(8) . ?
C24 F16 1.329(4) . ?
C24 F17 1.331(4) . ?
C24 F18 1.333(4) . ?
C25 C26 1.392(4) . ?
C25 C30 1.399(4) . ?
C25 B1 1.637(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 C31 1.493(4) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 C32 1.486(4) . ?
C30 H30 0.9500 . ?
C31 F21 1.311(4) . ?
C31 F19 1.325(4) . ?
C31 F20 1.330(4) . ?
C32 F22B 1.184(10) . ?
C32 F24B 1.259(12) . ?
C32 F22A 1.306(4) . ?
C32 F24A 1.321(5) . ?
C32 F23A 1.344(4) . ?
C32 F23B 1.376(11) . ?
C33 N1 1.480(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N1 1.285(5) . ?
C34 N2 1.315(4) . ?
C34 H34 0.9500 . ?
C35 N2 1.463(4) . ?
C35 C36 1.481(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.379(5) . ?
C37 C38 1.381(5) . ?
C37 N2 1.385(4) . ?
C38 N1 1.377(5) . ?
C38 C39 1.384(5) . ?
C39 C40 1.350(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 Cl1 1.758(5) . ?
C43 Cl2 1.781(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 115.8(2) . . ?
C6 C1 B1 121.8(2) . . ?
C2 C1 B1 122.0(2) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C7 119.2(3) . . ?
C2 C3 C7 119.6(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C8 119.6(2) . . ?
C6 C5 C8 119.2(2) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
F2 C7 F3 105.9(3) . . ?
F2 C7 F1 106.9(3) . . ?
F3 C7 F1 105.9(3) . . ?
F2 C7 C3 112.3(3) . . ?
F3 C7 C3 112.7(3) . . ?
F1 C7 C3 112.7(3) . . ?
F5 C8 F6 105.9(3) . . ?
F5 C8 F4 105.7(3) . . ?
F6 C8 F4 106.2(2) . . ?
F5 C8 C5 113.0(3) . . ?
F6 C8 C5 113.0(3) . . ?
F4 C8 C5 112.5(2) . . ?
C14 C9 C10 115.7(2) . . ?
C14 C9 B1 121.7(2) . . ?
C10 C9 B1 122.2(2) . . ?
C11 C10 C9 122.3(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 C15 119.5(2) . . ?
C10 C11 C15 119.6(2) . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 C16 120.2(2) . . ?
C14 C13 C16 118.6(2) . . ?
C13 C14 C9 122.1(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
F9 C15 F7 107.2(3) . . ?
F9 C15 F8 105.9(2) . . ?
F7 C15 F8 105.4(2) . . ?
F9 C15 C11 113.1(2) . . ?
F7 C15 C11 113.0(2) . . ?
F8 C15 C11 111.7(2) . . ?
F10 C16 F11 106.9(3) . . ?
F10 C16 F12 106.7(2) . . ?
F11 C16 F12 105.3(3) . . ?
F10 C16 C13 113.6(2) . . ?
F11 C16 C13 112.5(2) . . ?
F12 C16 C13 111.3(2) . . ?
C22 C17 C18 115.6(2) . . ?
C22 C17 B1 121.6(2) . . ?
C18 C17 B1 122.6(2) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 C23 120.1(3) . . ?
C18 C19 C23 119.1(3) . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 C24 120.8(3) . . ?
C22 C21 C24 118.2(3) . . ?
C21 C22 C17 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
F13A C23 F15A 112.1(8) . . ?
F15B C23 F13B 110.3(8) . . ?
F15B C23 F14B 102.7(7) . . ?
F13B C23 F14B 104.9(7) . . ?
F13A C23 F14A 102.3(7) . . ?
F15A C23 F14A 100.9(7) . . ?
F13A C23 C19 116.9(4) . . ?
F15B C23 C19 116.5(4) . . ?
F15A C23 C19 115.6(7) . . ?
F13B C23 C19 113.5(7) . . ?
F14B C23 C19 107.7(4) . . ?
F14A C23 C19 106.5(4) . . ?
F16 C24 F17 107.1(3) . . ?
F16 C24 F18 105.9(2) . . ?
F17 C24 F18 104.7(3) . . ?
F16 C24 C21 113.3(3) . . ?
F17 C24 C21 113.0(3) . . ?
F18 C24 C21 112.3(2) . . ?
C26 C25 C30 115.6(2) . . ?
C26 C25 B1 122.7(2) . . ?
C30 C25 B1 121.7(2) . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 C31 119.6(3) . . ?
C26 C27 C31 119.2(3) . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 C32 119.4(3) . . ?
C30 C29 C32 119.5(3) . . ?
C29 C30 C25 122.1(2) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
F21 C31 F19 106.6(3) . . ?
F21 C31 F20 107.3(3) . . ?
F19 C31 F20 104.4(3) . . ?
F21 C31 C27 113.6(3) . . ?
F19 C31 C27 113.2(3) . . ?
F20 C31 C27 111.1(3) . . ?
F22B C32 F24B 116.8(10) . . ?
F22A C32 F24A 107.0(4) . . ?
F22A C32 F23A 105.3(4) . . ?
F24A C32 F23A 102.5(4) . . ?
F22B C32 F23B 105.6(9) . . ?
F24B C32 F23B 100.5(11) . . ?
F22B C32 C29 114.3(5) . . ?
F24B C32 C29 110.4(6) . . ?
F22A C32 C29 114.5(3) . . ?
F24A C32 C29 113.6(3) . . ?
F23A C32 C29 113.0(3) . . ?
F23B C32 C29 107.7(5) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 N2 112.7(3) . . ?
N1 C34 H34 123.7 . . ?
N2 C34 H34 123.7 . . ?
N2 C35 C36 110.3(3) . . ?
N2 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
N2 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 121.7(3) . . ?
C42 C37 N2 132.5(3) . . ?
C38 C37 N2 105.7(3) . . ?
N1 C38 C37 107.3(3) . . ?
N1 C38 C39 131.2(4) . . ?
C37 C38 C39 121.5(4) . . ?
C40 C39 C38 115.8(4) . . ?
C40 C39 H39 122.1 . . ?
C38 C39 H39 122.1 . . ?
C39 C40 C41 123.4(4) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 H40 118.3 . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 116.2(4) . . ?
C41 C42 H42 121.9 . . ?
C37 C42 H42 121.9 . . ?
Cl1 C43 Cl2 109.2(3) . . ?
Cl1 C43 H43A 109.8 . . ?
Cl2 C43 H43A 109.8 . . ?
Cl1 C43 H43B 109.8 . . ?
Cl2 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C34 N1 C38 107.3(3) . . ?
C34 N1 C33 125.4(4) . . ?
C38 N1 C33 127.1(3) . . ?
C34 N2 C37 107.0(3) . . ?
C34 N2 C35 127.7(3) . . ?
C37 N2 C35 124.9(3) . . ?
C1 B1 C17 112.8(2) . . ?
C1 B1 C9 103.64(19) . . ?
C17 B1 C9 111.1(2) . . ?
C1 B1 C25 112.8(2) . . ?
C17 B1 C25 105.4(2) . . ?
C9 B1 C25 111.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(4) . . . . ?
B1 C1 C2 C3 -173.7(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C7 178.0(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C7 C3 C4 C5 -177.7(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C8 178.5(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C8 C5 C6 C1 -179.3(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
B1 C1 C6 C5 174.1(2) . . . . ?
C4 C3 C7 F2 93.6(3) . . . . ?
C2 C3 C7 F2 -84.5(3) . . . . ?
C4 C3 C7 F3 -146.9(3) . . . . ?
C2 C3 C7 F3 35.0(4) . . . . ?
C4 C3 C7 F1 -27.1(4) . . . . ?
C2 C3 C7 F1 154.8(3) . . . . ?
C4 C5 C8 F5 -98.8(3) . . . . ?
C6 C5 C8 F5 79.7(3) . . . . ?
C4 C5 C8 F6 21.4(4) . . . . ?
C6 C5 C8 F6 -160.1(3) . . . . ?
C4 C5 C8 F4 141.7(3) . . . . ?
C6 C5 C8 F4 -39.8(4) . . . . ?
C14 C9 C10 C11 1.8(4) . . . . ?
B1 C9 C10 C11 174.8(2) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C9 C10 C11 C15 -178.7(3) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C15 C11 C12 C13 176.9(3) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C11 C12 C13 C16 -175.8(3) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C16 C13 C14 C9 177.5(3) . . . . ?
C10 C9 C14 C13 -1.7(4) . . . . ?
B1 C9 C14 C13 -174.7(2) . . . . ?
C12 C11 C15 F9 20.5(4) . . . . ?
C10 C11 C15 F9 -161.0(3) . . . . ?
C12 C11 C15 F7 142.4(3) . . . . ?
C10 C11 C15 F7 -39.1(4) . . . . ?
C12 C11 C15 F8 -98.9(3) . . . . ?
C10 C11 C15 F8 79.6(3) . . . . ?
C12 C13 C16 F10 -17.7(4) . . . . ?
C14 C13 C16 F10 164.6(3) . . . . ?
C12 C13 C16 F11 -139.3(3) . . . . ?
C14 C13 C16 F11 43.0(4) . . . . ?
C12 C13 C16 F12 102.7(3) . . . . ?
C14 C13 C16 F12 -74.9(3) . . . . ?
C22 C17 C18 C19 -1.7(4) . . . . ?
B1 C17 C18 C19 -176.1(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C17 C18 C19 C23 178.8(3) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C23 C19 C20 C21 -177.3(3) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C19 C20 C21 C24 180.0(3) . . . . ?
C20 C21 C22 C17 -0.4(4) . . . . ?
C24 C21 C22 C17 178.3(3) . . . . ?
C18 C17 C22 C21 1.9(4) . . . . ?
B1 C17 C22 C21 176.3(2) . . . . ?
C20 C19 C23 F13A -156.0(8) . . . . ?
C18 C19 C23 F13A 25.3(9) . . . . ?
C20 C19 C23 F15B 134.1(8) . . . . ?
C18 C19 C23 F15B -44.7(9) . . . . ?
C20 C19 C23 F15A -20.7(9) . . . . ?
C18 C19 C23 F15A 160.6(7) . . . . ?
C20 C19 C23 F13B 4.3(9) . . . . ?
C18 C19 C23 F13B -174.4(8) . . . . ?
C20 C19 C23 F14B -111.3(7) . . . . ?
C18 C19 C23 F14B 70.0(7) . . . . ?
C20 C19 C23 F14A 90.5(6) . . . . ?
C18 C19 C23 F14A -88.3(6) . . . . ?
C20 C21 C24 F16 -5.2(4) . . . . ?
C22 C21 C24 F16 176.0(2) . . . . ?
C20 C21 C24 F17 -127.2(3) . . . . ?
C22 C21 C24 F17 54.0(4) . . . . ?
C20 C21 C24 F18 114.7(3) . . . . ?
C22 C21 C24 F18 -64.1(4) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
B1 C25 C26 C27 178.5(2) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C25 C26 C27 C31 -178.9(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C31 C27 C28 C29 177.8(3) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C27 C28 C29 C32 178.4(3) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C32 C29 C30 C25 -177.7(3) . . . . ?
C26 C25 C30 C29 -1.0(4) . . . . ?
B1 C25 C30 C29 -178.2(2) . . . . ?
C28 C27 C31 F21 21.6(5) . . . . ?
C26 C27 C31 F21 -160.1(3) . . . . ?
C28 C27 C31 F19 143.4(3) . . . . ?
C26 C27 C31 F19 -38.3(4) . . . . ?
C28 C27 C31 F20 -99.4(3) . . . . ?
C26 C27 C31 F20 78.8(4) . . . . ?
C28 C29 C32 F22B 156.7(9) . . . . ?
C30 C29 C32 F22B -25.5(9) . . . . ?
C28 C29 C32 F24B -69.1(10) . . . . ?
C30 C29 C32 F24B 108.6(10) . . . . ?
C28 C29 C32 F22A -20.4(5) . . . . ?
C30 C29 C32 F22A 157.3(4) . . . . ?
C28 C29 C32 F24A 102.9(4) . . . . ?
C30 C29 C32 F24A -79.3(4) . . . . ?
C28 C29 C32 F23A -140.9(3) . . . . ?
C30 C29 C32 F23A 36.8(4) . . . . ?
C28 C29 C32 F23B 39.7(8) . . . . ?
C30 C29 C32 F23B -142.6(7) . . . . ?
C42 C37 C38 N1 -179.6(3) . . . . ?
N2 C37 C38 N1 -0.3(4) . . . . ?
C42 C37 C38 C39 0.1(5) . . . . ?
N2 C37 C38 C39 179.4(3) . . . . ?
N1 C38 C39 C40 178.8(4) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C38 C39 C40 C41 2.1(7) . . . . ?
C39 C40 C41 C42 -2.6(7) . . . . ?
C40 C41 C42 C37 1.7(6) . . . . ?
C38 C37 C42 C41 -0.5(5) . . . . ?
N2 C37 C42 C41 -179.6(4) . . . . ?
N2 C34 N1 C38 -1.2(4) . . . . ?
N2 C34 N1 C33 173.7(3) . . . . ?
C37 C38 N1 C34 0.9(4) . . . . ?
C39 C38 N1 C34 -178.8(4) . . . . ?
C37 C38 N1 C33 -173.8(3) . . . . ?
C39 C38 N1 C33 6.5(6) . . . . ?
N1 C34 N2 C37 0.9(4) . . . . ?
N1 C34 N2 C35 -172.6(3) . . . . ?
C42 C37 N2 C34 178.8(4) . . . . ?
C38 C37 N2 C34 -0.3(4) . . . . ?
C42 C37 N2 C35 -7.4(6) . . . . ?
C38 C37 N2 C35 173.4(3) . . . . ?
C36 C35 N2 C34 99.9(4) . . . . ?
C36 C35 N2 C37 -72.6(4) . . . . ?
C6 C1 B1 C17 155.0(2) . . . . ?
C2 C1 B1 C17 -32.4(3) . . . . ?
C6 C1 B1 C9 -84.8(3) . . . . ?
C2 C1 B1 C9 87.8(3) . . . . ?
C6 C1 B1 C25 35.6(3) . . . . ?
C2 C1 B1 C25 -151.8(2) . . . . ?
C22 C17 B1 C1 152.0(2) . . . . ?
C18 C17 B1 C1 -33.9(3) . . . . ?
C22 C17 B1 C9 36.1(3) . . . . ?
C18 C17 B1 C9 -149.8(2) . . . . ?
C22 C17 B1 C25 -84.4(3) . . . . ?
C18 C17 B1 C25 89.6(3) . . . . ?
C14 C9 B1 C1 88.6(3) . . . . ?
C10 C9 B1 C1 -84.0(3) . . . . ?
C14 C9 B1 C17 -150.0(2) . . . . ?
C10 C9 B1 C17 37.5(3) . . . . ?
C14 C9 B1 C25 -32.9(3) . . . . ?
C10 C9 B1 C25 154.6(2) . . . . ?
C26 C25 B1 C1 29.0(3) . . . . ?
C30 C25 B1 C1 -153.9(2) . . . . ?
C26 C25 B1 C17 -94.6(3) . . . . ?
C30 C25 B1 C17 82.5(3) . . . . ?
C26 C25 B1 C9 145.0(2) . . . . ?
C30 C25 B1 C9 -38.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34 H34 F4 0.95 2.53 3.292(4) 136.8 1_655
C34 H34 Cl2 0.95 2.88 3.726(4) 148.3 1_565
C36 H36A F24B 0.98 2.64 3.227(12) 119.0 .
C43 H43A Cl1 0.99 2.97 3.749(5) 136.4 2_656
C34 H34 F4 0.95 2.53 3.292(4) 136.8 1_655
C34 H34 Cl2 0.95 2.88 3.726(4) 148.3 1_565
C36 H36A F24B 0.98 2.64 3.227(12) 119.0 .
C43 H43A Cl1 0.99 2.97 3.749(5) 136.4 2_656

_refine_diff_density_max         1.440
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1514185'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C27 H37 N2'
_chemical_formula_sum            'C59 H49 B F24 N2'
_chemical_formula_weight         1252.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.685(3)
_cell_length_b                   17.676(2)
_cell_length_c                   19.680(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.318(2)
_cell_angle_gamma                90
_cell_volume                     5722.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13247
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            36828
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11675
_reflns_number_gt                8183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    SUPERFLIP
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11675
_refine_ls_number_parameters     811
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C -0.03351(11) -0.04408(11) 0.31699(9) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.00675(11) -0.10985(11) 0.35597(10) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.00008(12) -0.12816(11) 0.42157(10) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.0263 -0.1722 0.4503 0.033 Uiso 1 1 calc R U . . .
C4 C -0.04446(12) -0.08284(12) 0.44539(10) 0.0292(5) Uani 1 1 d . . . . .
H4 H -0.0483 -0.0963 0.4903 0.035 Uiso 1 1 calc R U . . .
C5 C -0.08329(12) -0.01852(12) 0.40508(10) 0.0280(4) Uani 1 1 d . . . . .
H5 H -0.1133 0.0116 0.4227 0.034 Uiso 1 1 calc R U . . .
C6 C -0.07907(11) 0.00286(11) 0.33890(10) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.05697(12) -0.15790(11) 0.33003(10) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.0286 -0.1580 0.2723 0.032 Uiso 1 1 calc R U . . .
C8 C 0.06568(14) -0.24023(12) 0.35674(12) 0.0354(5) Uani 1 1 d . . . . .
H8A H 0.0972 -0.2423 0.4132 0.053 Uiso 1 1 calc R U . . .
H8B H 0.0938 -0.2692 0.3340 0.053 Uiso 1 1 calc R U . . .
H8C H 0.0117 -0.2619 0.3402 0.053 Uiso 1 1 calc R U . . .
C9 C 0.14124(13) -0.12227(13) 0.35738(12) 0.0348(5) Uani 1 1 d . . . . .
H9A H 0.1349 -0.0706 0.3373 0.052 Uiso 1 1 calc R U . . .
H9B H 0.1721 -0.1525 0.3384 0.052 Uiso 1 1 calc R U . . .
H9C H 0.1705 -0.1210 0.4139 0.052 Uiso 1 1 calc R U . . .
C10 C -0.12287(12) 0.07382(11) 0.29571(11) 0.0276(4) Uani 1 1 d . . . . .
H10 H -0.1173 0.0769 0.2477 0.033 Uiso 1 1 calc R U . . .
C11 C -0.08287(14) 0.14435(12) 0.34397(12) 0.0380(5) Uani 1 1 d . . . . .
H11A H -0.0890 0.1437 0.3908 0.057 Uiso 1 1 calc R U . . .
H11B H -0.1091 0.1897 0.3137 0.057 Uiso 1 1 calc R U . . .
H11C H -0.0250 0.1448 0.3584 0.057 Uiso 1 1 calc R U . . .
C12 C -0.21392(13) 0.07105(13) 0.27129(13) 0.0405(5) Uani 1 1 d . . . . .
H12A H -0.2382 0.0263 0.2391 0.061 Uiso 1 1 calc R U . . .
H12B H -0.2404 0.1167 0.2418 0.061 Uiso 1 1 calc R U . . .
H12C H -0.2213 0.0684 0.3173 0.061 Uiso 1 1 calc R U . . .
C13 C 0.00981(11) 0.03115(10) 0.23620(10) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.0459 0.0642 0.2756 0.027 Uiso 1 1 calc R U . . .
C14 C -0.07795(11) -0.05985(11) 0.17516(10) 0.0238(4) Uani 1 1 d . . . . .
H14 H -0.1138 -0.1014 0.1652 0.029 Uiso 1 1 calc R U . . .
C15 C -0.06263(11) -0.02342(11) 0.12331(10) 0.0244(4) Uani 1 1 d . . . . .
H15 H -0.0854 -0.0349 0.0699 0.029 Uiso 1 1 calc R U . . .
C16 C 0.02169(12) 0.08918(11) 0.12655(10) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.09443(12) 0.07415(11) 0.12595(10) 0.0260(4) Uani 1 1 d . . . . .
C18 C 0.11961(13) 0.12816(12) 0.08965(11) 0.0321(5) Uani 1 1 d . . . . .
H18 H 0.1688 0.1206 0.0874 0.038 Uiso 1 1 calc R U . . .
C19 C 0.07400(14) 0.19217(12) 0.05709(11) 0.0331(5) Uani 1 1 d . . . . .
H19 H 0.0921 0.2280 0.0325 0.040 Uiso 1 1 calc R U . . .
C20 C 0.00214(13) 0.20507(12) 0.05964(10) 0.0317(5) Uani 1 1 d . . . . .
H20 H -0.0279 0.2499 0.0373 0.038 Uiso 1 1 calc R U . . .
C21 C -0.02666(12) 0.15365(11) 0.09420(10) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.14558(13) 0.00440(12) 0.16276(11) 0.0331(5) Uani 1 1 d . . . . .
H22 H 0.1177 -0.0258 0.1863 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1523(2) -0.04504(14) 0.10259(16) 0.0589(8) Uani 1 1 d . . . . .
H23A H 0.0981 -0.0622 0.0646 0.088 Uiso 1 1 calc R U . . .
H23B H 0.1866 -0.0890 0.1280 0.088 Uiso 1 1 calc R U . . .
H23C H 0.1767 -0.0157 0.0765 0.088 Uiso 1 1 calc R U . . .
C24 C 0.22933(17) 0.02683(17) 0.22726(19) 0.0860(11) Uani 1 1 d . . . . .
H24A H 0.2575 0.0575 0.2058 0.129 Uiso 1 1 calc R U . . .
H24B H 0.2611 -0.0188 0.2510 0.129 Uiso 1 1 calc R U . . .
H24C H 0.2231 0.0562 0.2663 0.129 Uiso 1 1 calc R U . . .
C25 C -0.10391(12) 0.16947(11) 0.09975(11) 0.0293(4) Uani 1 1 d . . . . .
H25 H -0.1224 0.1206 0.1117 0.035 Uiso 1 1 calc R U . . .
C26 C -0.08596(14) 0.22412(13) 0.16636(12) 0.0421(6) Uani 1 1 d . . . . .
H26A H -0.0420 0.2036 0.2143 0.063 Uiso 1 1 calc R U . . .
H26B H -0.1349 0.2304 0.1721 0.063 Uiso 1 1 calc R U . . .
H26C H -0.0695 0.2733 0.1553 0.063 Uiso 1 1 calc R U . . .
C27 C -0.17320(14) 0.19984(13) 0.02463(12) 0.0420(6) Uani 1 1 d . . . . .
H27A H -0.1588 0.2501 0.0140 0.063 Uiso 1 1 calc R U . . .
H27B H -0.2229 0.2033 0.0296 0.063 Uiso 1 1 calc R U . . .
H27C H -0.1824 0.1655 -0.0179 0.063 Uiso 1 1 calc R U . . .
C28 C 0.00817(11) 0.52590(10) 0.32279(9) 0.0215(4) Uani 1 1 d . . . . .
C29 C -0.04136(11) 0.56213(11) 0.34883(10) 0.0229(4) Uani 1 1 d . . . . .
H29 H -0.0973 0.5694 0.3137 0.028 Uiso 1 1 calc R U . . .
C30 C -0.01105(12) 0.58773(10) 0.42457(10) 0.0232(4) Uani 1 1 d . . . . .
C31 C 0.07051(11) 0.57822(11) 0.47806(10) 0.0244(4) Uani 1 1 d . . . . .
H31 H 0.0913 0.5955 0.5297 0.029 Uiso 1 1 calc R U . . .
C32 C 0.12038(11) 0.54272(11) 0.45371(10) 0.0231(4) Uani 1 1 d . . . . .
C33 C 0.08984(11) 0.51791(10) 0.37757(9) 0.0222(4) Uani 1 1 d . . . . .
H33 H 0.1260 0.4947 0.3625 0.027 Uiso 1 1 calc R U . . .
C34 C -0.06594(13) 0.62911(12) 0.44784(11) 0.0302(5) Uani 1 1 d . . . . .
C35 C 0.20870(12) 0.53116(11) 0.50835(10) 0.0261(4) Uani 1 1 d . . . . .
C36 C 0.03252(11) 0.44747(11) 0.21602(9) 0.0223(4) Uani 1 1 d . . . . .
C37 C 0.06690(11) 0.38304(10) 0.26230(10) 0.0228(4) Uani 1 1 d . . . . .
H37 H 0.0572 0.3743 0.3048 0.027 Uiso 1 1 calc R U . . .
C38 C 0.11445(11) 0.33186(11) 0.24800(10) 0.0245(4) Uani 1 1 d . . . . .
C39 C 0.12949(12) 0.34181(11) 0.18569(10) 0.0266(4) Uani 1 1 d . . . . .
H39 H 0.1629 0.3075 0.1763 0.032 Uiso 1 1 calc R U . . .
C40 C 0.09408(11) 0.40341(11) 0.13777(10) 0.0244(4) Uani 1 1 d . . . . .
C41 C 0.04679(11) 0.45493(11) 0.15265(10) 0.0232(4) Uani 1 1 d . . . . .
H41 H 0.0234 0.4965 0.1186 0.028 Uiso 1 1 calc R U . . .
C42 C 0.15040(13) 0.26503(12) 0.29956(11) 0.0321(5) Uani 1 1 d . . . . .
C43 C 0.10408(12) 0.41444(12) 0.06723(11) 0.0295(5) Uani 1 1 d . . . . .
C44 C -0.11328(11) 0.45575(10) 0.19684(9) 0.0214(4) Uani 1 1 d . . . . .
C45 C -0.13948(11) 0.41597(10) 0.24279(10) 0.0224(4) Uani 1 1 d . . . . .
H45 H -0.1089 0.4202 0.2973 0.027 Uiso 1 1 calc R U . . .
C46 C -0.20860(11) 0.37055(11) 0.21132(10) 0.0224(4) Uani 1 1 d . . . . .
C47 C -0.25574(12) 0.36323(11) 0.13144(10) 0.0244(4) Uani 1 1 d . . . . .
H47 H -0.3030 0.3324 0.1098 0.029 Uiso 1 1 calc R U . . .
C48 C -0.23161(11) 0.40213(11) 0.08487(10) 0.0239(4) Uani 1 1 d . . . . .
C49 C -0.16226(11) 0.44683(11) 0.11636(10) 0.0230(4) Uani 1 1 d . . . . .
H49 H -0.1472 0.4723 0.0826 0.028 Uiso 1 1 calc R U . . .
C50 C -0.23625(12) 0.33283(11) 0.26237(10) 0.0256(4) Uani 1 1 d . . . . .
C51 C -0.28302(12) 0.39845(12) -0.00149(10) 0.0300(5) Uani 1 1 d . . . . .
C52 C -0.04001(11) 0.58533(11) 0.18802(9) 0.0225(4) Uani 1 1 d . . . . .
C53 C -0.11509(11) 0.62198(11) 0.14768(9) 0.0225(4) Uani 1 1 d . . . . .
H53 H -0.1628 0.5969 0.1415 0.027 Uiso 1 1 calc R U . . .
C54 C -0.12211(12) 0.69378(11) 0.11637(10) 0.0235(4) Uani 1 1 d . . . . .
C55 C -0.05375(12) 0.73214(11) 0.12458(10) 0.0255(4) Uani 1 1 d . . . . .
H55 H -0.0583 0.7814 0.1036 0.031 Uiso 1 1 calc R U . . .
C56 C 0.02149(12) 0.69724(11) 0.16402(10) 0.0260(4) Uani 1 1 d . . . . .
C57 C 0.02769(12) 0.62549(11) 0.19500(9) 0.0236(4) Uani 1 1 d . . . . .
H57 H 0.0799 0.6028 0.2220 0.028 Uiso 1 1 calc R U . . .
C58 C -0.20340(12) 0.73099(11) 0.07221(10) 0.0264(4) Uani 1 1 d . . . . .
C59 C 0.09603(13) 0.73487(12) 0.16996(11) 0.0321(5) Uani 1 1 d . . . . .
B1 B -0.02830(13) 0.50336(13) 0.23101(11) 0.0224(5) Uani 1 1 d . . . . .
N1 N -0.03153(9) -0.02524(9) 0.24557(8) 0.0217(3) Uani 1 1 d . . . . .
N2 N -0.00792(9) 0.03363(9) 0.16187(8) 0.0219(3) Uani 1 1 d . . . . .
F1 F -0.07508(10) 0.70110(8) 0.42789(10) 0.0650(5) Uani 1 1 d . . . . .
F2 F -0.14074(8) 0.59974(8) 0.41662(7) 0.0485(4) Uani 1 1 d . . . . .
F3 F -0.03940(8) 0.62686(9) 0.52423(7) 0.0574(4) Uani 1 1 d . . . . .
F4 F 0.22825(7) 0.54399(7) 0.58237(6) 0.0341(3) Uani 1 1 d . . . . .
F5 F 0.23402(7) 0.46084(6) 0.50525(6) 0.0333(3) Uani 1 1 d . . . . .
F6 F 0.25699(7) 0.57752(7) 0.49288(6) 0.0344(3) Uani 1 1 d . . . . .
F7A F 0.1371(8) 0.2669(6) 0.3611(5) 0.065(3) Uani 0.51(2) 1 d . . P A 1
F8A F 0.2305(5) 0.2657(6) 0.3341(6) 0.072(2) Uani 0.51(2) 1 d . . P A 1
F9A F 0.1225(6) 0.2007(4) 0.2666(6) 0.064(3) Uani 0.51(2) 1 d . U P A 1
F7B F 0.1546(10) 0.2028(6) 0.2595(5) 0.072(3) Uani 0.49(2) 1 d . U P A 2
F8B F 0.1093(7) 0.2423(8) 0.3334(10) 0.084(4) Uani 0.49(2) 1 d . . P A 2
F9B F 0.2251(5) 0.2717(5) 0.3486(6) 0.068(3) Uani 0.49(2) 1 d . . P A 2
F10 F 0.16332(8) 0.37229(8) 0.06727(7) 0.0469(3) Uani 1 1 d . . . . .
F11 F 0.11865(10) 0.48574(8) 0.05689(8) 0.0589(4) Uani 1 1 d . . . . .
F12 F 0.03661(8) 0.39494(9) 0.00250(6) 0.0513(4) Uani 1 1 d . . . . .
F13 F -0.17621(7) 0.32299(7) 0.33487(6) 0.0344(3) Uani 1 1 d . . . . .
F14 F -0.26852(8) 0.26430(7) 0.23690(7) 0.0436(3) Uani 1 1 d . . . . .
F15 F -0.29413(7) 0.37322(7) 0.26833(7) 0.0385(3) Uani 1 1 d . . . . .
F16 F -0.33539(8) 0.34082(7) -0.02479(6) 0.0422(3) Uani 1 1 d . . . . .
F17 F -0.32898(8) 0.46135(7) -0.02968(6) 0.0464(3) Uani 1 1 d . . . . .
F18 F -0.23890(7) 0.39230(8) -0.03832(6) 0.0438(3) Uani 1 1 d . . . . .
F19 F -0.26539(7) 0.68775(7) 0.06464(7) 0.0423(3) Uani 1 1 d . . . . .
F20 F -0.20835(7) 0.79553(7) 0.10589(6) 0.0364(3) Uani 1 1 d . . . . .
F21 F -0.21942(7) 0.75050(7) 0.00044(6) 0.0391(3) Uani 1 1 d . . . . .
F22 F 0.11348(8) 0.71145(9) 0.11529(7) 0.0507(4) Uani 1 1 d . . . . .
F23 F 0.16260(7) 0.72211(7) 0.23767(6) 0.0423(3) Uani 1 1 d . . . . .
F24 F 0.08802(9) 0.81051(8) 0.16284(9) 0.0574(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.395(3) . ?
C1 C2 1.400(3) . ?
C1 N1 1.462(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.522(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.518(3) . ?
C7 C8 1.530(3) . ?
C7 C9 1.537(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.530(3) . ?
C10 C12 1.534(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.326(2) . ?
C13 N2 1.339(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.347(2) . ?
C14 N1 1.381(2) . ?
C14 H14 0.9500 . ?
C15 N2 1.379(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C21 1.405(3) . ?
C16 N2 1.455(2) . ?
C17 C18 1.401(3) . ?
C17 C22 1.517(3) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.524(3) . ?
C22 C23 1.524(3) . ?
C22 C24 1.527(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.528(3) . ?
C25 C26 1.532(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.397(3) . ?
C28 C29 1.407(2) . ?
C28 B1 1.648(2) . ?
C29 C30 1.395(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 C34 1.497(3) . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(2) . ?
C32 C35 1.496(3) . ?
C33 H33 0.9500 . ?
C34 F1 1.319(2) . ?
C34 F2 1.336(2) . ?
C34 F3 1.342(2) . ?
C35 F5 1.342(2) . ?
C35 F4 1.3423(19) . ?
C35 F6 1.356(2) . ?
C36 C41 1.400(2) . ?
C36 C37 1.409(3) . ?
C36 B1 1.635(3) . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(2) . ?
C38 C42 1.493(3) . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(3) . ?
C40 C43 1.499(2) . ?
C41 H41 0.9500 . ?
C42 F9B 1.272(8) . ?
C42 F9A 1.291(8) . ?
C42 F8B 1.297(9) . ?
C42 F8A 1.318(8) . ?
C42 F7A 1.348(8) . ?
C42 F7B 1.376(8) . ?
C43 F11 1.325(2) . ?
C43 F10 1.334(2) . ?
C43 F12 1.344(2) . ?
C44 C45 1.404(2) . ?
C44 C49 1.413(2) . ?
C44 B1 1.634(3) . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(2) . ?
C46 C50 1.488(2) . ?
C47 C48 1.381(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(3) . ?
C48 C51 1.506(2) . ?
C49 H49 0.9500 . ?
C50 F14 1.340(2) . ?
C50 F13 1.344(2) . ?
C50 F15 1.347(2) . ?
C51 F16 1.334(2) . ?
C51 F18 1.336(2) . ?
C51 F17 1.352(2) . ?
C52 C57 1.399(3) . ?
C52 C53 1.400(3) . ?
C52 B1 1.639(3) . ?
C53 C54 1.390(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(3) . ?
C54 C58 1.498(3) . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(3) . ?
C56 C59 1.497(3) . ?
C57 H57 0.9500 . ?
C58 F19 1.336(2) . ?
C58 F21 1.342(2) . ?
C58 F20 1.344(2) . ?
C59 F22 1.330(2) . ?
C59 F23 1.342(2) . ?
C59 F24 1.345(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 124.94(16) . . ?
C6 C1 N1 117.33(16) . . ?
C2 C1 N1 117.64(16) . . ?
C3 C2 C1 116.10(17) . . ?
C3 C2 C7 121.45(17) . . ?
C1 C2 C7 122.43(16) . . ?
C4 C3 C2 120.72(18) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 121.19(17) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.90(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 116.15(18) . . ?
C5 C6 C10 119.52(17) . . ?
C1 C6 C10 124.33(16) . . ?
C2 C7 C8 113.43(16) . . ?
C2 C7 C9 110.25(16) . . ?
C8 C7 C9 110.20(17) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.53(16) . . ?
C6 C10 C12 111.86(17) . . ?
C11 C10 C12 111.29(17) . . ?
C6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 108.54(16) . . ?
N1 C13 H13 125.7 . . ?
N2 C13 H13 125.7 . . ?
C15 C14 N1 106.88(16) . . ?
C15 C14 H14 126.6 . . ?
N1 C14 H14 126.6 . . ?
C14 C15 N2 107.52(15) . . ?
C14 C15 H15 126.2 . . ?
N2 C15 H15 126.2 . . ?
C17 C16 C21 124.89(17) . . ?
C17 C16 N2 118.01(16) . . ?
C21 C16 N2 117.08(16) . . ?
C16 C17 C18 116.12(18) . . ?
C16 C17 C22 123.25(17) . . ?
C18 C17 C22 120.63(17) . . ?
C19 C18 C17 120.89(19) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.96(19) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 121.16(19) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 115.97(18) . . ?
C20 C21 C25 121.03(18) . . ?
C16 C21 C25 122.92(17) . . ?
C17 C22 C23 111.13(17) . . ?
C17 C22 C24 110.55(19) . . ?
C23 C22 C24 111.4(2) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 113.07(16) . . ?
C21 C25 C26 110.28(17) . . ?
C27 C25 C26 110.33(17) . . ?
C21 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 115.57(15) . . ?
C33 C28 B1 123.63(16) . . ?
C29 C28 B1 120.51(16) . . ?
C30 C29 C28 122.20(17) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C30 C29 120.87(17) . . ?
C31 C30 C34 119.39(16) . . ?
C29 C30 C34 119.69(17) . . ?
C32 C31 C30 117.92(16) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 120.95(17) . . ?
C31 C32 C35 120.49(16) . . ?
C33 C32 C35 118.56(17) . . ?
C28 C33 C32 122.48(17) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
F1 C34 F2 106.16(18) . . ?
F1 C34 F3 106.79(17) . . ?
F2 C34 F3 104.69(16) . . ?
F1 C34 C30 113.03(16) . . ?
F2 C34 C30 112.86(16) . . ?
F3 C34 C30 112.68(17) . . ?
F5 C35 F4 106.59(15) . . ?
F5 C35 F6 105.25(15) . . ?
F4 C35 F6 105.90(14) . . ?
F5 C35 C32 112.73(15) . . ?
F4 C35 C32 113.37(16) . . ?
F6 C35 C32 112.38(15) . . ?
C41 C36 C37 115.53(17) . . ?
C41 C36 B1 123.12(16) . . ?
C37 C36 B1 120.98(15) . . ?
C38 C37 C36 122.39(16) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 120.82(17) . . ?
C37 C38 C42 120.20(17) . . ?
C39 C38 C42 118.97(18) . . ?
C40 C39 C38 117.88(18) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C39 C40 C41 121.07(17) . . ?
C39 C40 C43 120.24(17) . . ?
C41 C40 C43 118.67(17) . . ?
C40 C41 C36 122.25(17) . . ?
C40 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
F9B C42 F8B 110.1(6) . . ?
F9A C42 F8A 110.9(6) . . ?
F9A C42 F7A 105.7(5) . . ?
F8A C42 F7A 100.7(6) . . ?
F9B C42 F7B 99.8(6) . . ?
F8B C42 F7B 104.8(6) . . ?
F9B C42 C38 114.9(4) . . ?
F9A C42 C38 114.3(4) . . ?
F8B C42 C38 114.1(4) . . ?
F8A C42 C38 112.2(5) . . ?
F7A C42 C38 112.1(4) . . ?
F7B C42 C38 111.9(4) . . ?
F11 C43 F10 107.47(17) . . ?
F11 C43 F12 105.48(16) . . ?
F10 C43 F12 105.20(15) . . ?
F11 C43 C40 113.01(16) . . ?
F10 C43 C40 113.25(16) . . ?
F12 C43 C40 111.81(16) . . ?
C45 C44 C49 115.32(16) . . ?
C45 C44 B1 124.10(15) . . ?
C49 C44 B1 120.36(15) . . ?
C46 C45 C44 122.39(16) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 120.74(16) . . ?
C45 C46 C50 120.28(16) . . ?
C47 C46 C50 118.87(17) . . ?
C48 C47 C46 118.07(17) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C47 C48 C49 121.11(16) . . ?
C47 C48 C51 119.55(17) . . ?
C49 C48 C51 119.30(16) . . ?
C48 C49 C44 122.37(16) . . ?
C48 C49 H49 118.8 . . ?
C44 C49 H49 118.8 . . ?
F14 C50 F13 106.32(15) . . ?
F14 C50 F15 105.93(16) . . ?
F13 C50 F15 106.06(14) . . ?
F14 C50 C46 113.04(15) . . ?
F13 C50 C46 113.11(15) . . ?
F15 C50 C46 111.82(15) . . ?
F16 C51 F18 107.00(15) . . ?
F16 C51 F17 105.50(16) . . ?
F18 C51 F17 106.24(16) . . ?
F16 C51 C48 113.09(16) . . ?
F18 C51 C48 112.87(16) . . ?
F17 C51 C48 111.62(15) . . ?
C57 C52 C53 115.90(17) . . ?
C57 C52 B1 120.30(17) . . ?
C53 C52 B1 123.64(17) . . ?
C54 C53 C52 122.17(18) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 C53 120.47(18) . . ?
C55 C54 C58 118.53(17) . . ?
C53 C54 C58 120.99(17) . . ?
C54 C55 C56 118.75(18) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C55 C56 C57 120.22(18) . . ?
C55 C56 C59 120.30(18) . . ?
C57 C56 C59 119.41(18) . . ?
C56 C57 C52 122.50(18) . . ?
C56 C57 H57 118.8 . . ?
C52 C57 H57 118.8 . . ?
F19 C58 F21 106.31(15) . . ?
F19 C58 F20 106.36(16) . . ?
F21 C58 F20 105.52(15) . . ?
F19 C58 C54 113.61(16) . . ?
F21 C58 C54 112.46(15) . . ?
F20 C58 C54 112.00(16) . . ?
F22 C59 F23 106.47(17) . . ?
F22 C59 F24 106.44(16) . . ?
F23 C59 F24 105.99(17) . . ?
F22 C59 C56 112.00(17) . . ?
F23 C59 C56 113.11(15) . . ?
F24 C59 C56 112.33(18) . . ?
C44 B1 C36 103.74(15) . . ?
C44 B1 C52 112.16(15) . . ?
C36 B1 C52 112.02(15) . . ?
C44 B1 C28 113.04(14) . . ?
C36 B1 C28 112.48(15) . . ?
C52 B1 C28 103.68(15) . . ?
C13 N1 C14 108.88(14) . . ?
C13 N1 C1 125.93(15) . . ?
C14 N1 C1 125.00(15) . . ?
C13 N2 C15 108.18(15) . . ?
C13 N2 C16 126.22(15) . . ?
C15 N2 C16 125.52(14) . . ?

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
C6 C1 C2 C3 -0.3(3) . . . . ?
N1 C1 C2 C3 -176.78(16) . . . . ?
C6 C1 C2 C7 -178.75(17) . . . . ?
N1 C1 C2 C7 4.8(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C7 C2 C3 C4 178.55(17) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C10 179.72(17) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
N1 C1 C6 C5 176.88(16) . . . . ?
C2 C1 C6 C10 -179.60(18) . . . . ?
N1 C1 C6 C10 -3.1(3) . . . . ?
C3 C2 C7 C8 25.7(3) . . . . ?
C1 C2 C7 C8 -155.99(18) . . . . ?
C3 C2 C7 C9 -98.4(2) . . . . ?
C1 C2 C7 C9 79.9(2) . . . . ?
C5 C6 C10 C11 68.1(2) . . . . ?
C1 C6 C10 C11 -111.9(2) . . . . ?
C5 C6 C10 C12 -56.5(2) . . . . ?
C1 C6 C10 C12 123.5(2) . . . . ?
N1 C14 C15 N2 -0.7(2) . . . . ?
C21 C16 C17 C18 -0.3(3) . . . . ?
N2 C16 C17 C18 178.42(16) . . . . ?
C21 C16 C17 C22 178.93(18) . . . . ?
N2 C16 C17 C22 -2.3(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C22 C17 C18 C19 -179.05(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C19 C20 C21 C25 177.54(17) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
N2 C16 C21 C20 -178.86(15) . . . . ?
C17 C16 C21 C25 -176.94(17) . . . . ?
N2 C16 C21 C25 4.3(3) . . . . ?
C16 C17 C22 C23 117.5(2) . . . . ?
C18 C17 C22 C23 -63.3(3) . . . . ?
C16 C17 C22 C24 -118.3(2) . . . . ?
C18 C17 C22 C24 60.9(3) . . . . ?
C20 C21 C25 C27 44.9(2) . . . . ?
C16 C21 C25 C27 -138.45(19) . . . . ?
C20 C21 C25 C26 -79.2(2) . . . . ?
C16 C21 C25 C26 97.5(2) . . . . ?
C33 C28 C29 C30 -0.6(3) . . . . ?
B1 C28 C29 C30 -174.56(17) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C28 C29 C30 C34 177.15(18) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C34 C30 C31 C32 -177.15(17) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C30 C31 C32 C35 179.68(17) . . . . ?
C29 C28 C33 C32 1.3(3) . . . . ?
B1 C28 C33 C32 175.03(17) . . . . ?
C31 C32 C33 C28 -1.3(3) . . . . ?
C35 C32 C33 C28 179.57(17) . . . . ?
C31 C30 C34 F1 96.5(2) . . . . ?
C29 C30 C34 F1 -80.8(2) . . . . ?
C31 C30 C34 F2 -143.01(18) . . . . ?
C29 C30 C34 F2 39.7(3) . . . . ?
C31 C30 C34 F3 -24.7(3) . . . . ?
C29 C30 C34 F3 158.05(18) . . . . ?
C31 C32 C35 F5 133.76(17) . . . . ?
C33 C32 C35 F5 -47.1(2) . . . . ?
C31 C32 C35 F4 12.5(3) . . . . ?
C33 C32 C35 F4 -168.36(16) . . . . ?
C31 C32 C35 F6 -107.50(19) . . . . ?
C33 C32 C35 F6 71.6(2) . . . . ?
C41 C36 C37 C38 2.5(3) . . . . ?
B1 C36 C37 C38 175.73(17) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C36 C37 C38 C42 179.14(18) . . . . ?
C37 C38 C39 C40 -1.3(3) . . . . ?
C42 C38 C39 C40 178.70(17) . . . . ?
C38 C39 C40 C41 1.7(3) . . . . ?
C38 C39 C40 C43 -176.39(17) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C43 C40 C41 C36 178.15(18) . . . . ?
C37 C36 C41 C40 -2.0(3) . . . . ?
B1 C36 C41 C40 -175.15(17) . . . . ?
C37 C38 C42 F9B -101.1(7) . . . . ?
C39 C38 C42 F9B 78.8(7) . . . . ?
C37 C38 C42 F9A 114.3(8) . . . . ?
C39 C38 C42 F9A -65.7(8) . . . . ?
C37 C38 C42 F8B 27.3(11) . . . . ?
C39 C38 C42 F8B -152.7(10) . . . . ?
C37 C38 C42 F8A -118.3(5) . . . . ?
C39 C38 C42 F8A 61.6(6) . . . . ?
C37 C38 C42 F7A -5.9(7) . . . . ?
C39 C38 C42 F7A 174.1(7) . . . . ?
C37 C38 C42 F7B 146.1(8) . . . . ?
C39 C38 C42 F7B -34.0(8) . . . . ?
C39 C40 C43 F11 -137.71(19) . . . . ?
C41 C40 C43 F11 44.1(2) . . . . ?
C39 C40 C43 F10 -15.2(3) . . . . ?
C41 C40 C43 F10 166.64(17) . . . . ?
C39 C40 C43 F12 103.4(2) . . . . ?
C41 C40 C43 F12 -74.7(2) . . . . ?
C49 C44 C45 C46 0.4(3) . . . . ?
B1 C44 C45 C46 -174.12(18) . . . . ?
C44 C45 C46 C47 -0.6(3) . . . . ?
C44 C45 C46 C50 -176.74(17) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C50 C46 C47 C48 176.38(17) . . . . ?
C46 C47 C48 C49 0.4(3) . . . . ?
C46 C47 C48 C51 -177.21(17) . . . . ?
C47 C48 C49 C44 -0.7(3) . . . . ?
C51 C48 C49 C44 176.98(17) . . . . ?
C45 C44 C49 C48 0.3(3) . . . . ?
B1 C44 C49 C48 174.96(17) . . . . ?
C45 C46 C50 F14 -144.68(17) . . . . ?
C47 C46 C50 F14 39.1(2) . . . . ?
C45 C46 C50 F13 -23.8(2) . . . . ?
C47 C46 C50 F13 159.99(17) . . . . ?
C45 C46 C50 F15 95.9(2) . . . . ?
C47 C46 C50 F15 -80.4(2) . . . . ?
C47 C48 C51 F16 -17.7(3) . . . . ?
C49 C48 C51 F16 164.65(17) . . . . ?
C47 C48 C51 F18 -139.30(18) . . . . ?
C49 C48 C51 F18 43.0(3) . . . . ?
C47 C48 C51 F17 101.1(2) . . . . ?
C49 C48 C51 F17 -76.6(2) . . . . ?
C57 C52 C53 C54 0.1(2) . . . . ?
B1 C52 C53 C54 175.52(16) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C52 C53 C54 C58 178.83(15) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C58 C54 C55 C56 -178.65(16) . . . . ?
C54 C55 C56 C57 -0.5(3) . . . . ?
C54 C55 C56 C59 176.29(16) . . . . ?
C55 C56 C57 C52 0.3(3) . . . . ?
C59 C56 C57 C52 -176.55(16) . . . . ?
C53 C52 C57 C56 0.0(2) . . . . ?
B1 C52 C57 C56 -175.65(16) . . . . ?
C55 C54 C58 F19 176.98(15) . . . . ?
C53 C54 C58 F19 -2.2(2) . . . . ?
C55 C54 C58 F21 56.2(2) . . . . ?
C53 C54 C58 F21 -123.01(18) . . . . ?
C55 C54 C58 F20 -62.5(2) . . . . ?
C53 C54 C58 F20 118.35(19) . . . . ?
C55 C56 C59 F22 -94.9(2) . . . . ?
C57 C56 C59 F22 81.9(2) . . . . ?
C55 C56 C59 F23 144.72(18) . . . . ?
C57 C56 C59 F23 -38.5(3) . . . . ?
C55 C56 C59 F24 24.8(2) . . . . ?
C57 C56 C59 F24 -158.41(16) . . . . ?
C45 C44 B1 C36 101.83(19) . . . . ?
C49 C44 B1 C36 -72.4(2) . . . . ?
C45 C44 B1 C52 -137.08(17) . . . . ?
C49 C44 B1 C52 48.7(2) . . . . ?
C45 C44 B1 C28 -20.3(3) . . . . ?
C49 C44 B1 C28 165.50(16) . . . . ?
C41 C36 B1 C44 97.82(19) . . . . ?
C37 C36 B1 C44 -74.93(19) . . . . ?
C41 C36 B1 C52 -23.4(2) . . . . ?
C37 C36 B1 C52 163.89(16) . . . . ?
C41 C36 B1 C28 -139.68(18) . . . . ?
C37 C36 B1 C28 47.6(2) . . . . ?
C57 C52 B1 C44 -163.92(15) . . . . ?
C53 C52 B1 C44 20.8(2) . . . . ?
C57 C52 B1 C36 -47.7(2) . . . . ?
C53 C52 B1 C36 137.02(17) . . . . ?
C57 C52 B1 C28 73.80(19) . . . . ?
C53 C52 B1 C28 -101.45(18) . . . . ?
C33 C28 B1 C44 135.00(18) . . . . ?
C29 C28 B1 C44 -51.5(2) . . . . ?
C33 C28 B1 C36 17.9(3) . . . . ?
C29 C28 B1 C36 -168.63(16) . . . . ?
C33 C28 B1 C52 -103.3(2) . . . . ?
C29 C28 B1 C52 70.2(2) . . . . ?
N2 C13 N1 C14 -0.6(2) . . . . ?
N2 C13 N1 C1 -175.72(16) . . . . ?
C15 C14 N1 C13 0.8(2) . . . . ?
C15 C14 N1 C1 176.01(16) . . . . ?
C6 C1 N1 C13 74.5(2) . . . . ?
C2 C1 N1 C13 -108.8(2) . . . . ?
C6 C1 N1 C14 -99.9(2) . . . . ?
C2 C1 N1 C14 76.8(2) . . . . ?
N1 C13 N2 C15 0.1(2) . . . . ?
N1 C13 N2 C16 177.08(16) . . . . ?
C14 C15 N2 C13 0.4(2) . . . . ?
C14 C15 N2 C16 -176.60(16) . . . . ?
C17 C16 N2 C13 89.1(2) . . . . ?
C21 C16 N2 C13 -92.0(2) . . . . ?
C17 C16 N2 C15 -94.4(2) . . . . ?
C21 C16 N2 C15 84.4(2) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_emim_aluminate
_database_code_depnum_ccdc_archive 'CCDC 1514186'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 N2, C16 Al F36 O4'
_chemical_formula_sum            'C22 H11 Al F36 N2 O4'
_chemical_formula_weight         1078.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.724(4)
_cell_length_b                   15.811(5)
_cell_length_c                   18.680(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.958(5)
_cell_angle_gamma                90.00
_cell_volume                     3410.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10788
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      31.5

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17375
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6002
_reflns_number_gt                5396
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0279P)²+2.2178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6002
_refine_ls_number_parameters     645
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0316(2) 0.72935(19) 0.93063(17) 0.0160(7) Uani 1 1 d . . .
C2 C 0.0510(3) 0.6573(2) 0.87765(19) 0.0229(7) Uani 1 1 d . . .
C3 C -0.0878(3) 0.7169(2) 0.95485(19) 0.0227(7) Uani 1 1 d . . .
C4 C 0.0317(3) 0.8157(2) 0.89104(19) 0.0215(7) Uani 1 1 d . . .
C5 C 0.2597(3) 0.62051(18) 1.14944(18) 0.0163(7) Uani 1 1 d . . .
C6 C 0.3745(3) 0.5966(2) 1.20003(19) 0.0210(7) Uani 1 1 d . . .
C7 C 0.1677(3) 0.6419(2) 1.1972(2) 0.0238(8) Uani 1 1 d . . .
C8 C 0.2172(3) 0.5444(2) 1.0994(2) 0.0260(8) Uani 1 1 d . . .
C9 C 0.2820(3) 0.91672(19) 1.09022(18) 0.0189(7) Uani 1 1 d . . .
C10 C 0.2545(3) 0.9955(2) 1.0405(2) 0.0258(8) Uani 1 1 d . . .
C11 C 0.1853(3) 0.90560(19) 1.1365(2) 0.0228(7) Uani 1 1 d . . .
C12 C 0.3996(3) 0.9306(2) 1.1418(2) 0.0269(8) Uani 1 1 d . . .
C13 C 0.4506(2) 0.70938(19) 0.95073(17) 0.0163(7) Uani 1 1 d . . .
C14 C 0.5438(3) 0.6785(2) 1.0142(2) 0.0261(8) Uani 1 1 d . . .
C15 C 0.4814(3) 0.8010(2) 0.92918(19) 0.0233(8) Uani 1 1 d . . .
C16 C 0.4476(3) 0.6504(2) 0.88421(19) 0.0223(7) Uani 1 1 d . . .
O1 O 0.11384(17) 0.72651(13) 0.99096(12) 0.0175(5) Uani 1 1 d . . .
O2 O 0.27960(17) 0.69031(12) 1.11124(12) 0.0171(5) Uani 1 1 d . . .
O3 O 0.29045(18) 0.84860(12) 1.04718(12) 0.0184(5) Uani 1 1 d . . .
O4 O 0.34371(16) 0.70697(12) 0.96990(12) 0.0163(5) Uani 1 1 d . . .
F1 F 0.13696(16) 0.67581(12) 0.84186(11) 0.0282(5) Uani 1 1 d . . .
F2 F 0.07952(17) 0.58523(11) 0.91364(12) 0.0320(5) Uani 1 1 d . . .
F3 F -0.04325(16) 0.64080(13) 0.82754(11) 0.0323(5) Uani 1 1 d . . .
F4 F -0.10014(15) 0.63736(12) 0.97657(11) 0.0289(5) Uani 1 1 d . . .
F5 F -0.17695(15) 0.73416(13) 0.90238(11) 0.0329(5) Uani 1 1 d . . .
F6 F -0.09664(15) 0.76679(12) 1.01163(11) 0.0274(5) Uani 1 1 d . . .
F7 F -0.01756(16) 0.87598(12) 0.92486(12) 0.0312(5) Uani 1 1 d . . .
F8 F -0.02425(16) 0.81250(13) 0.82185(11) 0.0321(5) Uani 1 1 d . . .
F9 F 0.14028(15) 0.84035(11) 0.88913(11) 0.0242(4) Uani 1 1 d . . .
F10 F 0.42934(15) 0.66428(11) 1.23012(10) 0.0242(4) Uani 1 1 d . . .
F11 F 0.44610(15) 0.55686(12) 1.16151(12) 0.0309(5) Uani 1 1 d . . .
F12 F 0.35780(16) 0.54449(11) 1.25412(11) 0.0281(5) Uani 1 1 d . . .
F13 F 0.07751(15) 0.68315(12) 1.15846(12) 0.0301(5) Uani 1 1 d . . .
F14 F 0.12381(16) 0.57202(12) 1.22414(12) 0.0328(5) Uani 1 1 d . . .
F15 F 0.21232(17) 0.69083(12) 1.25330(11) 0.0303(5) Uani 1 1 d . . .
F16 F 0.23238(16) 0.47022(11) 1.13526(11) 0.0295(5) Uani 1 1 d . . .
F17 F 0.27397(17) 0.54022(12) 1.04380(11) 0.0304(5) Uani 1 1 d . . .
F18 F 0.10344(16) 0.55145(12) 1.07205(11) 0.0320(5) Uani 1 1 d . . .
F19 F 0.31960(17) 0.99616(12) 0.98856(12) 0.0341(5) Uani 1 1 d . . .
F20 F 0.14332(16) 0.99366(12) 1.00715(12) 0.0326(5) Uani 1 1 d . . .
F21 F 0.27175(17) 1.06809(11) 1.07697(13) 0.0363(6) Uani 1 1 d . . .
F22 F 0.09245(16) 0.86918(12) 1.09743(12) 0.0316(5) Uani 1 1 d . . .
F23 F 0.21952(18) 0.85621(12) 1.19396(11) 0.0337(5) Uani 1 1 d . . .
F24 F 0.15036(16) 0.97916(12) 1.16141(11) 0.0301(5) Uani 1 1 d . . .
F25 F 0.44139(17) 0.85752(13) 1.17048(12) 0.0387(5) Uani 1 1 d . . .
F26 F 0.39002(17) 0.98281(14) 1.19704(12) 0.0401(6) Uani 1 1 d . . .
F27 F 0.47881(16) 0.96354(13) 1.10600(12) 0.0372(6) Uani 1 1 d . . .
F28 F 0.65244(15) 0.69667(15) 1.00467(12) 0.0387(6) Uani 1 1 d . . .
F29 F 0.53821(17) 0.59464(13) 1.02263(12) 0.0382(5) Uani 1 1 d . . .
F30 F 0.52898(15) 0.71369(14) 1.07707(11) 0.0328(5) Uani 1 1 d . . .
F31 F 0.52027(16) 0.84751(12) 0.98836(12) 0.0324(5) Uani 1 1 d . . .
F32 F 0.38878(16) 0.83979(11) 0.89264(11) 0.0294(5) Uani 1 1 d . . .
F33 F 0.56405(16) 0.80110(12) 0.88764(11) 0.0296(5) Uani 1 1 d . . .
F34 F 0.39615(16) 0.57739(11) 0.89379(12) 0.0307(5) Uani 1 1 d . . .
F35 F 0.55436(16) 0.63244(12) 0.87118(12) 0.0321(5) Uani 1 1 d . . .
F36 F 0.38907(16) 0.68605(12) 0.82424(11) 0.0293(5) Uani 1 1 d . . .
Al1 Al 0.25719(7) 0.74349(5) 1.02939(5) 0.0135(2) Uani 1 1 d . . .
C17A C 0.836(2) 0.5950(15) 0.6522(17) 0.028(4) Uani 0.486(7) 1 d PD A 1
H17A H 0.8699 0.6135 0.6105 0.042 Uiso 0.486(7) 1 calc PR A 1
H17B H 0.7767 0.5520 0.6365 0.042 Uiso 0.486(7) 1 calc PR A 1
H17C H 0.8965 0.5711 0.6894 0.042 Uiso 0.486(7) 1 calc PR A 1
C18A C 0.803(4) 0.749(3) 0.668(3) 0.025(5) Uani 0.486(7) 1 d PD A 1
H18A H 0.8529 0.7695 0.6374 0.030 Uiso 0.486(7) 1 calc PR A 1
C19A C 0.7052(5) 0.6616(4) 0.7288(4) 0.0237(19) Uani 0.486(7) 1 d PD A 1
H19A H 0.6781 0.6119 0.7490 0.028 Uiso 0.486(7) 1 calc PR A 1
C20A C 0.674(3) 0.743(3) 0.740(2) 0.024(4) Uani 0.486(7) 1 d PD A 1
H20A H 0.6171 0.7603 0.7676 0.029 Uiso 0.486(7) 1 calc PR A 1
C21A C 0.7353(7) 0.8874(5) 0.7081(5) 0.030(2) Uani 0.486(7) 1 d PD A 1
H21A H 0.7571 0.9059 0.7593 0.035 Uiso 0.486(7) 1 calc PR A 1
H21B H 0.6542 0.9051 0.6907 0.035 Uiso 0.486(7) 1 calc PR A 1
C22A C 0.814(2) 0.9315(14) 0.6621(11) 0.029(4) Uani 0.486(7) 1 d PD A 1
H22A H 0.8943 0.9122 0.6774 0.043 Uiso 0.486(7) 1 calc PR A 1
H22B H 0.8106 0.9929 0.6688 0.043 Uiso 0.486(7) 1 calc PR A 1
H22C H 0.7886 0.9177 0.6107 0.043 Uiso 0.486(7) 1 calc PR A 1
N1A N 0.7839(6) 0.6659(5) 0.6818(3) 0.0198(16) Uani 0.486(7) 1 d PD A 1
N2A N 0.7419(5) 0.7945(4) 0.7052(3) 0.0195(16) Uani 0.486(7) 1 d PD A 1
C17B C 0.819(2) 0.9265(13) 0.6602(13) 0.047(6) Uani 0.514(7) 1 d PD A 2
H17D H 0.8621 0.9156 0.6208 0.070 Uiso 0.514(7) 1 calc PR A 2
H17E H 0.8691 0.9544 0.7006 0.070 Uiso 0.514(7) 1 calc PR A 2
H17F H 0.7524 0.9632 0.6423 0.070 Uiso 0.514(7) 1 calc PR A 2
C18B C 0.804(4) 0.769(3) 0.662(3) 0.025(5) Uani 0.514(7) 1 d PD A 2
H18B H 0.8539 0.7573 0.6283 0.030 Uiso 0.514(7) 1 calc PR A 2
C19B C 0.7066(6) 0.8362(6) 0.7347(5) 0.034(2) Uani 0.514(7) 1 d PD A 2
H19B H 0.6725 0.8799 0.7587 0.040 Uiso 0.514(7) 1 calc PR A 2
C20B C 0.692(3) 0.753(3) 0.744(2) 0.024(4) Uani 0.514(7) 1 d PD A 2
H20B H 0.6515 0.7263 0.7779 0.029 Uiso 0.514(7) 1 calc PR A 2
C21B C 0.7512(7) 0.6212(5) 0.6842(5) 0.031(2) Uani 0.514(7) 1 d PD A 2
H21C H 0.6810 0.6050 0.6494 0.037 Uiso 0.514(7) 1 calc PR A 2
H21D H 0.7471 0.5931 0.7310 0.037 Uiso 0.514(7) 1 calc PR A 2
C22B C 0.8580(19) 0.5880(17) 0.6557(17) 0.029(4) Uani 0.514(7) 1 d PD A 2
H22D H 0.8591 0.6113 0.6072 0.043 Uiso 0.514(7) 1 calc PR A 2
H22E H 0.8548 0.5261 0.6529 0.043 Uiso 0.514(7) 1 calc PR A 2
H22F H 0.9283 0.6054 0.6888 0.043 Uiso 0.514(7) 1 calc PR A 2
N1B N 0.7777(5) 0.8479(4) 0.6848(3) 0.0263(17) Uani 0.514(7) 1 d PD A 2
N2B N 0.7502(5) 0.7131(4) 0.6949(3) 0.0253(17) Uani 0.514(7) 1 d PD A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.352(4) . ?
C1 C2 1.552(4) . ?
C1 C4 1.553(4) . ?
C1 C3 1.556(4) . ?
C2 F1 1.335(4) . ?
C2 F2 1.335(4) . ?
C2 F3 1.344(4) . ?
C3 F5 1.331(4) . ?
C3 F4 1.337(4) . ?
C3 F6 1.340(4) . ?
C4 F7 1.330(4) . ?
C4 F9 1.338(3) . ?
C4 F8 1.345(4) . ?
C5 O2 1.356(3) . ?
C5 C7 1.551(4) . ?
C5 C6 1.552(4) . ?
C5 C8 1.553(4) . ?
C6 F10 1.323(4) . ?
C6 F12 1.344(4) . ?
C6 F11 1.351(4) . ?
C7 F15 1.334(4) . ?
C7 F13 1.342(4) . ?
C7 F14 1.352(4) . ?
C8 F17 1.328(4) . ?
C8 F16 1.347(4) . ?
C8 F18 1.348(4) . ?
C9 O3 1.358(4) . ?
C9 C11 1.550(4) . ?
C9 C10 1.554(4) . ?
C9 C12 1.555(4) . ?
C10 F21 1.332(4) . ?
C10 F19 1.333(4) . ?
C10 F20 1.344(4) . ?
C11 F22 1.332(4) . ?
C11 F23 1.332(4) . ?
C11 F24 1.343(3) . ?
C12 F25 1.331(4) . ?
C12 F27 1.339(4) . ?
C12 F26 1.341(4) . ?
C13 O4 1.363(3) . ?
C13 C14 1.545(4) . ?
C13 C16 1.549(4) . ?
C13 C15 1.562(4) . ?
C14 F29 1.338(4) . ?
C14 F30 1.339(4) . ?
C14 F28 1.347(4) . ?
C15 F32 1.328(4) . ?
C15 F31 1.340(4) . ?
C15 F33 1.342(3) . ?
C16 F34 1.329(4) . ?
C16 F36 1.334(4) . ?
C16 F35 1.345(3) . ?
O1 Al1 1.730(2) . ?
O2 Al1 1.725(2) . ?
O3 Al1 1.726(2) . ?
O4 Al1 1.728(2) . ?
C17A N1A 1.432(16) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A N2A 1.30(3) . ?
C18A N1A 1.36(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.36(4) . ?
C19A N1A 1.380(9) . ?
C19A H19A 0.9500 . ?
C20A N2A 1.38(3) . ?
C20A H20A 0.9500 . ?
C21A N2A 1.471(9) . ?
C21A C22A 1.537(9) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C17B N1B 1.436(15) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B N2B 1.30(3) . ?
C18B N1B 1.37(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.35(4) . ?
C19B N1B 1.366(10) . ?
C19B H19B 0.9500 . ?
C20B N2B 1.38(2) . ?
C20B H20B 0.9500 . ?
C21B N2B 1.467(9) . ?
C21B C22B 1.535(9) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 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
O1 C1 C2 110.2(2) . . ?
O1 C1 C4 111.5(2) . . ?
C2 C1 C4 109.2(3) . . ?
O1 C1 C3 107.5(3) . . ?
C2 C1 C3 109.3(2) . . ?
C4 C1 C3 109.0(2) . . ?
F1 C2 F2 107.1(3) . . ?
F1 C2 F3 107.1(3) . . ?
F2 C2 F3 106.8(3) . . ?
F1 C2 C1 111.4(3) . . ?
F2 C2 C1 110.9(3) . . ?
F3 C2 C1 113.1(3) . . ?
F5 C3 F4 107.7(3) . . ?
F5 C3 F6 107.7(3) . . ?
F4 C3 F6 106.6(3) . . ?
F5 C3 C1 113.0(3) . . ?
F4 C3 C1 110.9(3) . . ?
F6 C3 C1 110.6(2) . . ?
F7 C4 F9 107.3(3) . . ?
F7 C4 F8 107.7(3) . . ?
F9 C4 F8 107.1(3) . . ?
F7 C4 C1 111.6(3) . . ?
F9 C4 C1 110.4(2) . . ?
F8 C4 C1 112.6(3) . . ?
O2 C5 C7 109.0(2) . . ?
O2 C5 C6 108.0(2) . . ?
C7 C5 C6 108.6(3) . . ?
O2 C5 C8 112.4(3) . . ?
C7 C5 C8 109.5(3) . . ?
C6 C5 C8 109.4(2) . . ?
F10 C6 F12 107.4(3) . . ?
F10 C6 F11 107.5(2) . . ?
F12 C6 F11 107.5(2) . . ?
F10 C6 C5 111.6(2) . . ?
F12 C6 C5 112.5(2) . . ?
F11 C6 C5 110.0(3) . . ?
F15 C7 F13 107.9(3) . . ?
F15 C7 F14 107.7(3) . . ?
F13 C7 F14 106.4(2) . . ?
F15 C7 C5 111.2(3) . . ?
F13 C7 C5 110.9(3) . . ?
F14 C7 C5 112.5(3) . . ?
F17 C8 F16 107.8(3) . . ?
F17 C8 F18 107.8(3) . . ?
F16 C8 F18 107.3(3) . . ?
F17 C8 C5 111.0(3) . . ?
F16 C8 C5 112.0(3) . . ?
F18 C8 C5 110.9(3) . . ?
O3 C9 C11 112.0(2) . . ?
O3 C9 C10 108.1(3) . . ?
C11 C9 C10 109.2(3) . . ?
O3 C9 C12 109.4(2) . . ?
C11 C9 C12 109.1(3) . . ?
C10 C9 C12 109.1(3) . . ?
F21 C10 F19 108.1(3) . . ?
F21 C10 F20 107.7(3) . . ?
F19 C10 F20 107.1(3) . . ?
F21 C10 C9 112.8(3) . . ?
F19 C10 C9 110.8(3) . . ?
F20 C10 C9 110.1(3) . . ?
F22 C11 F23 107.0(3) . . ?
F22 C11 F24 107.2(3) . . ?
F23 C11 F24 107.2(3) . . ?
F22 C11 C9 110.6(3) . . ?
F23 C11 C9 111.6(3) . . ?
F24 C11 C9 113.0(3) . . ?
F25 C12 F27 107.5(3) . . ?
F25 C12 F26 107.4(3) . . ?
F27 C12 F26 107.7(3) . . ?
F25 C12 C9 110.6(3) . . ?
F27 C12 C9 111.2(3) . . ?
F26 C12 C9 112.3(3) . . ?
O4 C13 C14 110.5(3) . . ?
O4 C13 C16 107.4(2) . . ?
C14 C13 C16 109.9(3) . . ?
O4 C13 C15 110.9(2) . . ?
C14 C13 C15 109.1(3) . . ?
C16 C13 C15 109.0(3) . . ?
F29 C14 F30 107.0(3) . . ?
F29 C14 F28 107.1(3) . . ?
F30 C14 F28 107.2(3) . . ?
F29 C14 C13 111.2(3) . . ?
F30 C14 C13 111.1(3) . . ?
F28 C14 C13 113.0(3) . . ?
F32 C15 F31 107.6(3) . . ?
F32 C15 F33 108.1(3) . . ?
F31 C15 F33 107.4(3) . . ?
F32 C15 C13 110.9(3) . . ?
F31 C15 C13 110.9(3) . . ?
F33 C15 C13 111.8(3) . . ?
F34 C16 F36 107.5(3) . . ?
F34 C16 F35 107.4(2) . . ?
F36 C16 F35 107.3(3) . . ?
F34 C16 C13 111.3(3) . . ?
F36 C16 C13 110.9(3) . . ?
F35 C16 C13 112.3(3) . . ?
C1 O1 Al1 147.4(2) . . ?
C5 O2 Al1 148.1(2) . . ?
C9 O3 Al1 147.2(2) . . ?
C13 O4 Al1 146.0(2) . . ?
O2 Al1 O3 107.69(11) . . ?
O2 Al1 O4 113.01(11) . . ?
O3 Al1 O4 107.90(11) . . ?
O2 Al1 O1 106.27(11) . . ?
O3 Al1 O1 113.58(11) . . ?
O4 Al1 O1 108.50(11) . . ?
N2A C18A N1A 108.4(13) . . ?
N2A C18A H18A 125.8 . . ?
N1A C18A H18A 125.8 . . ?
C20A C19A N1A 106.3(9) . . ?
C20A C19A H19A 126.9 . . ?
N1A C19A H19A 126.9 . . ?
C19A C20A N2A 107.0(14) . . ?
C19A C20A H20A 126.5 . . ?
N2A C20A H20A 126.5 . . ?
N2A C21A C22A 113.0(11) . . ?
N2A C21A H21A 109.0 . . ?
C22A C21A H21A 109.0 . . ?
N2A C21A H21B 109.0 . . ?
C22A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C18A N1A C19A 108.4(10) . . ?
C18A N1A C17A 126.0(14) . . ?
C19A N1A C17A 125.6(13) . . ?
C18A N2A C20A 110(2) . . ?
C18A N2A C21A 128.0(17) . . ?
C20A N2A C21A 122.4(17) . . ?
N1B C17B H17D 109.5 . . ?
N1B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N1B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N2B C18B N1B 108.7(13) . . ?
N2B C18B H18B 125.7 . . ?
N1B C18B H18B 125.7 . . ?
C20B C19B N1B 109.2(10) . . ?
C20B C19B H19B 125.4 . . ?
N1B C19B H19B 125.4 . . ?
C19B C20B N2B 105.6(13) . . ?
C19B C20B H20B 127.2 . . ?
N2B C20B H20B 127.2 . . ?
N2B C21B C22B 114.4(13) . . ?
N2B C21B H21C 108.7 . . ?
C22B C21B H21C 108.7 . . ?
N2B C21B H21D 108.7 . . ?
C22B C21B H21D 108.7 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B N1B C18B 106.5(10) . . ?
C19B N1B C17B 127.8(12) . . ?
C18B N1B C17B 125.7(12) . . ?
C18B N2B C20B 110(2) . . ?
C18B N2B C21B 126.4(17) . . ?
C20B N2B C21B 123.7(15) . . ?

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
O1 C1 C2 F1 -77.3(3) . . . . ?
C4 C1 C2 F1 45.6(3) . . . . ?
C3 C1 C2 F1 164.8(3) . . . . ?
O1 C1 C2 F2 42.0(3) . . . . ?
C4 C1 C2 F2 164.8(2) . . . . ?
C3 C1 C2 F2 -76.0(3) . . . . ?
O1 C1 C2 F3 162.0(3) . . . . ?
C4 C1 C2 F3 -75.2(3) . . . . ?
C3 C1 C2 F3 44.0(4) . . . . ?
O1 C1 C3 F5 168.1(3) . . . . ?
C2 C1 C3 F5 -72.2(3) . . . . ?
C4 C1 C3 F5 47.1(4) . . . . ?
O1 C1 C3 F4 -70.8(3) . . . . ?
C2 C1 C3 F4 48.8(4) . . . . ?
C4 C1 C3 F4 168.2(3) . . . . ?
O1 C1 C3 F6 47.3(3) . . . . ?
C2 C1 C3 F6 167.0(3) . . . . ?
C4 C1 C3 F6 -73.7(3) . . . . ?
O1 C1 C4 F7 -76.5(3) . . . . ?
C2 C1 C4 F7 161.4(2) . . . . ?
C3 C1 C4 F7 42.0(3) . . . . ?
O1 C1 C4 F9 42.7(4) . . . . ?
C2 C1 C4 F9 -79.4(3) . . . . ?
C3 C1 C4 F9 161.2(3) . . . . ?
O1 C1 C4 F8 162.3(2) . . . . ?
C2 C1 C4 F8 40.2(3) . . . . ?
C3 C1 C4 F8 -79.2(3) . . . . ?
O2 C5 C6 F10 41.4(3) . . . . ?
C7 C5 C6 F10 -76.7(3) . . . . ?
C8 C5 C6 F10 163.9(3) . . . . ?
O2 C5 C6 F12 162.2(2) . . . . ?
C7 C5 C6 F12 44.2(3) . . . . ?
C8 C5 C6 F12 -75.2(3) . . . . ?
O2 C5 C6 F11 -77.9(3) . . . . ?
C7 C5 C6 F11 164.1(2) . . . . ?
C8 C5 C6 F11 44.6(3) . . . . ?
O2 C5 C7 F15 -73.1(3) . . . . ?
C6 C5 C7 F15 44.2(3) . . . . ?
C8 C5 C7 F15 163.6(3) . . . . ?
O2 C5 C7 F13 46.9(3) . . . . ?
C6 C5 C7 F13 164.3(2) . . . . ?
C8 C5 C7 F13 -76.4(3) . . . . ?
O2 C5 C7 F14 166.0(3) . . . . ?
C6 C5 C7 F14 -76.7(3) . . . . ?
C8 C5 C7 F14 42.7(4) . . . . ?
O2 C5 C8 F17 39.9(4) . . . . ?
C7 C5 C8 F17 161.2(3) . . . . ?
C6 C5 C8 F17 -80.0(3) . . . . ?
O2 C5 C8 F16 160.4(3) . . . . ?
C7 C5 C8 F16 -78.4(3) . . . . ?
C6 C5 C8 F16 40.5(4) . . . . ?
O2 C5 C8 F18 -79.8(3) . . . . ?
C7 C5 C8 F18 41.4(3) . . . . ?
C6 C5 C8 F18 160.3(3) . . . . ?
O3 C9 C10 F21 -164.9(3) . . . . ?
C11 C9 C10 F21 73.1(3) . . . . ?
C12 C9 C10 F21 -46.0(4) . . . . ?
O3 C9 C10 F19 -43.6(3) . . . . ?
C11 C9 C10 F19 -165.6(3) . . . . ?
C12 C9 C10 F19 75.3(3) . . . . ?
O3 C9 C10 F20 74.8(3) . . . . ?
C11 C9 C10 F20 -47.3(4) . . . . ?
C12 C9 C10 F20 -166.4(3) . . . . ?
O3 C9 C11 F22 -40.2(4) . . . . ?
C10 C9 C11 F22 79.5(3) . . . . ?
C12 C9 C11 F22 -161.4(3) . . . . ?
O3 C9 C11 F23 78.7(3) . . . . ?
C10 C9 C11 F23 -161.6(3) . . . . ?
C12 C9 C11 F23 -42.5(3) . . . . ?
O3 C9 C11 F24 -160.3(3) . . . . ?
C10 C9 C11 F24 -40.7(4) . . . . ?
C12 C9 C11 F24 78.4(3) . . . . ?
O3 C9 C12 F25 -44.8(4) . . . . ?
C11 C9 C12 F25 78.0(3) . . . . ?
C10 C9 C12 F25 -162.9(3) . . . . ?
O3 C9 C12 F27 74.5(3) . . . . ?
C11 C9 C12 F27 -162.7(2) . . . . ?
C10 C9 C12 F27 -43.6(3) . . . . ?
O3 C9 C12 F26 -164.8(3) . . . . ?
C11 C9 C12 F26 -41.9(4) . . . . ?
C10 C9 C12 F26 77.2(4) . . . . ?
O4 C13 C14 F29 73.3(3) . . . . ?
C16 C13 C14 F29 -45.1(3) . . . . ?
C15 C13 C14 F29 -164.5(2) . . . . ?
O4 C13 C14 F30 -45.7(4) . . . . ?
C16 C13 C14 F30 -164.1(3) . . . . ?
C15 C13 C14 F30 76.4(3) . . . . ?
O4 C13 C14 F28 -166.3(3) . . . . ?
C16 C13 C14 F28 75.4(3) . . . . ?
C15 C13 C14 F28 -44.1(4) . . . . ?
O4 C13 C15 F32 -38.1(4) . . . . ?
C14 C13 C15 F32 -160.0(3) . . . . ?
C16 C13 C15 F32 80.0(3) . . . . ?
O4 C13 C15 F31 81.3(3) . . . . ?
C14 C13 C15 F31 -40.6(3) . . . . ?
C16 C13 C15 F31 -160.6(2) . . . . ?
O4 C13 C15 F33 -158.8(3) . . . . ?
C14 C13 C15 F33 79.3(3) . . . . ?
C16 C13 C15 F33 -40.7(4) . . . . ?
O4 C13 C16 F34 -45.0(3) . . . . ?
C14 C13 C16 F34 75.2(3) . . . . ?
C15 C13 C16 F34 -165.3(2) . . . . ?
O4 C13 C16 F36 74.5(3) . . . . ?
C14 C13 C16 F36 -165.2(2) . . . . ?
C15 C13 C16 F36 -45.7(3) . . . . ?
O4 C13 C16 F35 -165.5(2) . . . . ?
C14 C13 C16 F35 -45.3(3) . . . . ?
C15 C13 C16 F35 74.2(3) . . . . ?
C2 C1 O1 Al1 72.6(4) . . . . ?
C4 C1 O1 Al1 -48.9(5) . . . . ?
C3 C1 O1 Al1 -168.4(3) . . . . ?
C7 C5 O2 Al1 -103.1(4) . . . . ?
C6 C5 O2 Al1 139.1(3) . . . . ?
C8 C5 O2 Al1 18.4(5) . . . . ?
C11 C9 O3 Al1 -17.1(5) . . . . ?
C10 C9 O3 Al1 -137.4(3) . . . . ?
C12 C9 O3 Al1 104.0(4) . . . . ?
C14 C13 O4 Al1 60.0(4) . . . . ?
C16 C13 O4 Al1 179.9(3) . . . . ?
C15 C13 O4 Al1 -61.1(5) . . . . ?
C5 O2 Al1 O3 161.8(4) . . . . ?
C5 O2 Al1 O4 -79.1(4) . . . . ?
C5 O2 Al1 O1 39.8(4) . . . . ?
C9 O3 Al1 O2 -42.9(4) . . . . ?
C9 O3 Al1 O4 -165.1(4) . . . . ?
C9 O3 Al1 O1 74.5(4) . . . . ?
C13 O4 Al1 O2 -80.7(4) . . . . ?
C13 O4 Al1 O3 38.3(4) . . . . ?
C13 O4 Al1 O1 161.7(3) . . . . ?
C1 O1 Al1 O2 -163.9(4) . . . . ?
C1 O1 Al1 O3 77.9(4) . . . . ?
C1 O1 Al1 O4 -42.1(4) . . . . ?
N1A C19A C20A N2A -5(3) . . . . ?
N2A C18A N1A C19A 1(5) . . . . ?
N2A C18A N1A C17A -179(3) . . . . ?
C20A C19A N1A C18A 3(4) . . . . ?
C20A C19A N1A C17A -177(3) . . . . ?
N1A C18A N2A C20A -4(6) . . . . ?
N1A C18A N2A C21A 179.7(18) . . . . ?
C19A C20A N2A C18A 6(5) . . . . ?
C19A C20A N2A C21A -177.8(16) . . . . ?
C22A C21A N2A C18A -1(4) . . . . ?
C22A C21A N2A C20A -177(3) . . . . ?
N1B C19B C20B N2B -4(3) . . . . ?
C20B C19B N1B C18B 2(3) . . . . ?
C20B C19B N1B C17B -178(2) . . . . ?
N2B C18B N1B C19B 2(5) . . . . ?
N2B C18B N1B C17B -179(2) . . . . ?
N1B C18B N2B C20B -4(5) . . . . ?
N1B C18B N2B C21B 177.5(18) . . . . ?
C19B C20B N2B C18B 5(4) . . . . ?
C19B C20B N2B C21B -176.4(14) . . . . ?
C22B C21B N2B C18B 24(4) . . . . ?
C22B C21B N2B C20B -154(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_edmim_aluminate
_database_code_depnum_ccdc_archive 'CCDC 1514187'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H13 N2, Al C16 F36 O4'
_chemical_formula_sum            'C23 H13 Al F36 N2 O4'
_chemical_formula_weight         1092.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.544(5)
_cell_length_b                   12.396(7)
_cell_length_c                   15.641(9)
_cell_angle_alpha                88.23(2)
_cell_angle_beta                 82.220(19)
_cell_angle_gamma                78.052(19)
_cell_volume                     1793.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4570
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19518
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         31.44
_reflns_number_total             10319
_reflns_number_gt                7409
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10319
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7452(3) 0.7376(2) 0.10401(16) 0.0205(5) Uani 1 1 d . . .
C2 C 0.6792(3) 0.6813(3) 0.03735(19) 0.0335(7) Uani 1 1 d . . .
C3 C 0.9083(3) 0.6843(3) 0.10161(19) 0.0325(7) Uani 1 1 d . . .
C4 C 0.7309(3) 0.8624(2) 0.08074(19) 0.0309(7) Uani 1 1 d . . .
C5 C 0.6649(3) 0.7355(2) 0.41563(16) 0.0215(5) Uani 1 1 d . . .
C6 C 0.7724(3) 0.6225(2) 0.42180(17) 0.0258(6) Uani 1 1 d . . .
C7 C 0.5769(3) 0.7661(2) 0.50635(17) 0.0253(6) Uani 1 1 d . . .
C8 C 0.7521(3) 0.8264(2) 0.38597(17) 0.0250(6) Uani 1 1 d . . .
C9 C 0.3075(3) 0.9559(2) 0.25521(17) 0.0229(5) Uani 1 1 d . . .
C10 C 0.3392(4) 1.0712(3) 0.2280(2) 0.0374(8) Uani 1 1 d . . .
C11 C 0.2424(3) 0.9591(3) 0.3514(2) 0.0337(7) Uani 1 1 d . . .
C12 C 0.1983(3) 0.9268(3) 0.1994(2) 0.0365(7) Uani 1 1 d . . .
C13 C 0.3730(3) 0.5599(2) 0.25292(17) 0.0205(5) Uani 1 1 d . . .
C14 C 0.3369(3) 0.5228(2) 0.16546(18) 0.0245(6) Uani 1 1 d . . .
C15 C 0.2368(3) 0.5695(2) 0.32177(18) 0.0258(6) Uani 1 1 d . . .
C16 C 0.4984(3) 0.4719(2) 0.28304(19) 0.0268(6) Uani 1 1 d . . .
O1 O 0.68078(19) 0.72455(14) 0.18555(11) 0.0199(4) Uani 1 1 d . . .
O2 O 0.57091(19) 0.72558(15) 0.36013(11) 0.0213(4) Uani 1 1 d . . .
O3 O 0.43467(19) 0.88194(14) 0.24177(11) 0.0223(4) Uani 1 1 d . . .
O4 O 0.40898(19) 0.66005(14) 0.24184(11) 0.0215(4) Uani 1 1 d . . .
F1 F 0.53570(19) 0.70286(16) 0.05357(11) 0.0375(4) Uani 1 1 d . . .
F2 F 0.7248(2) 0.57007(15) 0.04192(12) 0.0428(5) Uani 1 1 d . . .
F3 F 0.7156(2) 0.71350(16) -0.04377(10) 0.0424(5) Uani 1 1 d . . .
F4 F 0.97492(19) 0.66377(15) 0.01990(11) 0.0408(5) Uani 1 1 d . . .
F5 F 0.92584(18) 0.58841(14) 0.14306(11) 0.0365(4) Uani 1 1 d . . .
F6 F 0.97633(19) 0.75161(17) 0.13832(12) 0.0441(5) Uani 1 1 d . . .
F7 F 0.8304(2) 0.87940(14) 0.01453(11) 0.0394(5) Uani 1 1 d . . .
F8 F 0.7475(2) 0.91976(14) 0.14759(11) 0.0397(5) Uani 1 1 d . . .
F9 F 0.5992(2) 0.90356(15) 0.05783(12) 0.0439(5) Uani 1 1 d . . .
F10 F 0.82005(18) 0.58021(14) 0.34356(10) 0.0319(4) Uani 1 1 d . . .
F11 F 0.70713(19) 0.55001(13) 0.46781(10) 0.0322(4) Uani 1 1 d . . .
F12 F 0.88809(18) 0.63198(14) 0.45903(11) 0.0356(4) Uani 1 1 d . . .
F13 F 0.47464(18) 0.70684(14) 0.52388(10) 0.0319(4) Uani 1 1 d . . .
F14 F 0.66009(19) 0.74800(14) 0.56960(10) 0.0333(4) Uani 1 1 d . . .
F15 F 0.51147(18) 0.87232(13) 0.50854(10) 0.0312(4) Uani 1 1 d . . .
F16 F 0.66533(19) 0.91517(13) 0.35844(11) 0.0343(4) Uani 1 1 d . . .
F17 F 0.85582(18) 0.79175(15) 0.32135(10) 0.0337(4) Uani 1 1 d . . .
F18 F 0.81519(19) 0.85907(15) 0.44974(11) 0.0350(4) Uani 1 1 d . . .
F19 F 0.3619(2) 1.07950(17) 0.14207(14) 0.0593(6) Uani 1 1 d . . .
F20 F 0.4568(2) 1.08770(15) 0.25782(15) 0.0532(6) Uani 1 1 d . . .
F21 F 0.2305(2) 1.15389(14) 0.25682(14) 0.0491(5) Uani 1 1 d . . .
F22 F 0.2479(2) 0.85849(15) 0.38363(12) 0.0439(5) Uani 1 1 d . . .
F23 F 0.1041(2) 1.01333(16) 0.36404(12) 0.0469(5) Uani 1 1 d . . .
F24 F 0.3159(2) 1.00964(16) 0.39860(12) 0.0491(5) Uani 1 1 d . . .
F25 F 0.1362(2) 0.84696(16) 0.23709(15) 0.0519(5) Uani 1 1 d . . .
F26 F 0.0919(2) 1.01347(17) 0.18758(13) 0.0485(5) Uani 1 1 d . . .
F27 F 0.2626(2) 0.89102(19) 0.12199(13) 0.0561(6) Uani 1 1 d . . .
F28 F 0.45748(18) 0.48399(14) 0.11208(10) 0.0334(4) Uani 1 1 d . . .
F29 F 0.26191(18) 0.60704(14) 0.12562(10) 0.0319(4) Uani 1 1 d . . .
F30 F 0.2598(2) 0.44364(15) 0.17622(11) 0.0380(4) Uani 1 1 d . . .
F31 F 0.21249(19) 0.47039(14) 0.34981(11) 0.0333(4) Uani 1 1 d . . .
F32 F 0.11936(17) 0.62250(15) 0.28952(11) 0.0357(4) Uani 1 1 d . . .
F33 F 0.2507(2) 0.62549(14) 0.39025(10) 0.0353(4) Uani 1 1 d . . .
F34 F 0.5074(2) 0.48384(14) 0.36667(11) 0.0350(4) Uani 1 1 d . . .
F35 F 0.62482(18) 0.48297(14) 0.23899(12) 0.0361(4) Uani 1 1 d . . .
F36 F 0.48330(19) 0.36847(13) 0.27192(12) 0.0365(4) Uani 1 1 d . . .
Al1 Al 0.52305(8) 0.74707(6) 0.25720(5) 0.01650(16) Uani 1 1 d . . .
C17A C 0.8932(5) 0.2581(4) 0.2550(3) 0.0243(11) Uani 0.650(7) 1 d P A 1
C18A C 0.7699(6) 0.1237(5) 0.2704(4) 0.0260(12) Uani 0.650(7) 1 d P A 1
H18A H 0.7196 0.0690 0.2572 0.031 Uiso 0.650(7) 1 calc PR A 1
C19A C 0.7925(6) 0.1505(5) 0.3490(4) 0.0272(12) Uani 0.650(7) 1 d P A 1
H19A H 0.7614 0.1177 0.4019 0.033 Uiso 0.650(7) 1 calc PR A 1
C20A C 0.8461(12) 0.1749(6) 0.1192(8) 0.0225(12) Uani 0.650(7) 1 d P A 1
H20A H 0.8448 0.0973 0.1067 0.027 Uiso 0.650(7) 1 calc PR A 1
H20B H 0.9381 0.1917 0.0904 0.027 Uiso 0.650(7) 1 calc PR A 1
C21A C 0.7088(16) 0.2577(10) 0.0833(12) 0.042(3) Uani 0.650(7) 1 d P A 1
H21A H 0.6188 0.2484 0.1183 0.063 Uiso 0.650(7) 1 calc PR A 1
H21B H 0.7060 0.2399 0.0230 0.063 Uiso 0.650(7) 1 calc PR A 1
H21C H 0.7197 0.3342 0.0871 0.063 Uiso 0.650(7) 1 calc PR A 1
C22A C 0.9711(7) 0.3430(5) 0.2163(4) 0.0317(16) Uani 0.650(7) 1 d P A 1
H22A H 1.0586 0.3074 0.1793 0.048 Uiso 0.650(7) 1 calc PR A 1
H22B H 0.9978 0.3836 0.2623 0.048 Uiso 0.650(7) 1 calc PR A 1
H22C H 0.9086 0.3942 0.1818 0.048 Uiso 0.650(7) 1 calc PR A 1
C23A C 0.918(2) 0.2859(14) 0.4115(10) 0.044(4) Uani 0.650(7) 1 d P A 1
H23A H 1.0237 0.2737 0.4033 0.065 Uiso 0.650(7) 1 calc PR A 1
H23B H 0.8850 0.2524 0.4661 0.065 Uiso 0.650(7) 1 calc PR A 1
H23C H 0.8772 0.3653 0.4127 0.065 Uiso 0.650(7) 1 calc PR A 1
N1A N 0.8341(4) 0.1910(4) 0.2121(2) 0.0228(10) Uani 0.650(7) 1 d P A 1
N2A N 0.8694(5) 0.2348(4) 0.3392(3) 0.0274(10) Uani 0.650(7) 1 d P A 1
C17B C 0.8472(10) 0.2161(8) 0.2773(6) 0.026(2) Uani 0.350(7) 1 d P A 2
C18B C 0.9482(14) 0.3252(10) 0.1810(8) 0.030(3) Uani 0.350(7) 1 d P A 2
H18B H 0.9779 0.3585 0.1280 0.036 Uiso 0.350(7) 1 calc PR A 2
C19B C 0.9668(12) 0.3517(10) 0.2624(7) 0.029(2) Uani 0.350(7) 1 d P A 2
H19B H 1.0157 0.4067 0.2766 0.035 Uiso 0.350(7) 1 calc PR A 2
C20B C 0.825(2) 0.2006(13) 0.1162(16) 0.0225(12) Uani 0.350(7) 1 d P A 2
H20C H 0.8934 0.2181 0.0669 0.027 Uiso 0.350(7) 1 calc PR A 2
H20D H 0.8443 0.1191 0.1205 0.027 Uiso 0.350(7) 1 calc PR A 2
C21B C 0.705(4) 0.226(2) 0.092(2) 0.051(6) Uani 0.350(7) 1 d P A 2
H21D H 0.6352 0.1943 0.1308 0.076 Uiso 0.350(7) 1 calc PR A 2
H21E H 0.7105 0.1981 0.0332 0.076 Uiso 0.350(7) 1 calc PR A 2
H21F H 0.6744 0.3067 0.0915 0.076 Uiso 0.350(7) 1 calc PR A 2
C22B C 0.7731(12) 0.1284(10) 0.3134(7) 0.030(3) Uani 0.350(7) 1 d P A 2
H22D H 0.7993 0.1084 0.3711 0.044 Uiso 0.350(7) 1 calc PR A 2
H22E H 0.8025 0.0636 0.2758 0.044 Uiso 0.350(7) 1 calc PR A 2
H22F H 0.6684 0.1550 0.3172 0.044 Uiso 0.350(7) 1 calc PR A 2
C23B C 0.895(5) 0.289(2) 0.412(2) 0.046(7) Uani 0.350(7) 1 d P A 2
H23D H 0.7942 0.3034 0.4388 0.070 Uiso 0.350(7) 1 calc PR A 2
H23E H 0.9407 0.3491 0.4277 0.070 Uiso 0.350(7) 1 calc PR A 2
H23F H 0.9467 0.2191 0.4338 0.070 Uiso 0.350(7) 1 calc PR A 2
N1B N 0.8755(8) 0.2381(6) 0.1940(5) 0.0236(18) Uani 0.350(7) 1 d P A 2
N2B N 0.9022(8) 0.2847(7) 0.3204(5) 0.0241(18) Uani 0.350(7) 1 d P A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.359(3) . ?
C1 C2 1.542(4) . ?
C1 C3 1.556(4) . ?
C1 C4 1.560(4) . ?
C2 F1 1.330(3) . ?
C2 F3 1.341(3) . ?
C2 F2 1.360(4) . ?
C3 F5 1.327(3) . ?
C3 F6 1.343(4) . ?
C3 F4 1.355(3) . ?
C4 F8 1.327(3) . ?
C4 F9 1.347(4) . ?
C4 F7 1.349(3) . ?
C5 O2 1.355(3) . ?
C5 C8 1.559(4) . ?
C5 C7 1.563(4) . ?
C5 C6 1.563(4) . ?
C6 F10 1.330(3) . ?
C6 F11 1.336(3) . ?
C6 F12 1.343(3) . ?
C7 F13 1.334(3) . ?
C7 F15 1.334(3) . ?
C7 F14 1.336(3) . ?
C8 F17 1.329(3) . ?
C8 F16 1.331(3) . ?
C8 F18 1.345(3) . ?
C9 O3 1.356(3) . ?
C9 C11 1.546(4) . ?
C9 C12 1.549(4) . ?
C9 C10 1.557(4) . ?
C10 F20 1.327(4) . ?
C10 F19 1.336(4) . ?
C10 F21 1.339(3) . ?
C11 F22 1.324(3) . ?
C11 F24 1.334(4) . ?
C11 F23 1.343(3) . ?
C12 F27 1.326(4) . ?
C12 F25 1.338(4) . ?
C12 F26 1.345(3) . ?
C13 O4 1.354(3) . ?
C13 C16 1.557(4) . ?
C13 C15 1.559(4) . ?
C13 C14 1.560(4) . ?
C14 F29 1.327(3) . ?
C14 F28 1.337(3) . ?
C14 F30 1.337(3) . ?
C15 F33 1.330(3) . ?
C15 F32 1.331(3) . ?
C15 F31 1.346(3) . ?
C16 F35 1.337(3) . ?
C16 F34 1.337(3) . ?
C16 F36 1.338(3) . ?
O1 Al1 1.7287(19) . ?
O2 Al1 1.730(2) . ?
O3 Al1 1.735(2) . ?
O4 Al1 1.726(2) . ?
C17A N1A 1.337(7) . ?
C17A N2A 1.340(7) . ?
C17A C22A 1.480(8) . ?
C18A C19A 1.339(8) . ?
C18A N1A 1.385(7) . ?
C18A H18A 0.9500 . ?
C19A N2A 1.390(8) . ?
C19A H19A 0.9500 . ?
C20A N1A 1.460(13) . ?
C20A C21A 1.640(17) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A N2A 1.483(17) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C17B N1B 1.325(13) . ?
C17B N2B 1.331(13) . ?
C17B C22B 1.473(14) . ?
C18B C19B 1.367(14) . ?
C18B N1B 1.396(15) . ?
C18B H18B 0.9500 . ?
C19B N2B 1.380(14) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.23(4) . ?
C20B N1B 1.49(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B N2B 1.43(3) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 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
O1 C1 C2 111.4(2) . . ?
O1 C1 C3 107.0(2) . . ?
C2 C1 C3 109.8(2) . . ?
O1 C1 C4 110.8(2) . . ?
C2 C1 C4 109.1(2) . . ?
C3 C1 C4 108.6(2) . . ?
F1 C2 F3 107.8(3) . . ?
F1 C2 F2 107.4(2) . . ?
F3 C2 F2 108.2(2) . . ?
F1 C2 C1 110.9(2) . . ?
F3 C2 C1 112.6(2) . . ?
F2 C2 C1 109.7(3) . . ?
F5 C3 F6 108.9(3) . . ?
F5 C3 F4 106.7(2) . . ?
F6 C3 F4 107.9(2) . . ?
F5 C3 C1 111.0(2) . . ?
F6 C3 C1 110.2(2) . . ?
F4 C3 C1 112.0(2) . . ?
F8 C4 F9 108.1(2) . . ?
F8 C4 F7 107.5(2) . . ?
F9 C4 F7 107.9(2) . . ?
F8 C4 C1 111.0(2) . . ?
F9 C4 C1 110.0(2) . . ?
F7 C4 C1 112.1(2) . . ?
O2 C5 C8 111.7(2) . . ?
O2 C5 C7 108.3(2) . . ?
C8 C5 C7 109.2(2) . . ?
O2 C5 C6 109.1(2) . . ?
C8 C5 C6 109.2(2) . . ?
C7 C5 C6 109.3(2) . . ?
F10 C6 F11 107.7(2) . . ?
F10 C6 F12 107.6(2) . . ?
F11 C6 F12 107.8(2) . . ?
F10 C6 C5 110.5(2) . . ?
F11 C6 C5 110.7(2) . . ?
F12 C6 C5 112.4(2) . . ?
F13 C7 F15 107.5(2) . . ?
F13 C7 F14 107.6(2) . . ?
F15 C7 F14 108.1(2) . . ?
F13 C7 C5 110.6(2) . . ?
F15 C7 C5 110.5(2) . . ?
F14 C7 C5 112.4(2) . . ?
F17 C8 F16 107.5(2) . . ?
F17 C8 F18 107.3(2) . . ?
F16 C8 F18 107.3(2) . . ?
F17 C8 C5 111.5(2) . . ?
F16 C8 C5 110.3(2) . . ?
F18 C8 C5 112.7(2) . . ?
O3 C9 C11 111.2(2) . . ?
O3 C9 C12 110.4(2) . . ?
C11 C9 C12 109.5(2) . . ?
O3 C9 C10 107.3(2) . . ?
C11 C9 C10 109.2(2) . . ?
C12 C9 C10 109.4(2) . . ?
F20 C10 F19 107.3(3) . . ?
F20 C10 F21 107.4(3) . . ?
F19 C10 F21 107.6(3) . . ?
F20 C10 C9 111.3(3) . . ?
F19 C10 C9 110.5(3) . . ?
F21 C10 C9 112.6(3) . . ?
F22 C11 F24 106.8(3) . . ?
F22 C11 F23 107.9(3) . . ?
F24 C11 F23 107.0(2) . . ?
F22 C11 C9 111.5(2) . . ?
F24 C11 C9 110.9(3) . . ?
F23 C11 C9 112.5(3) . . ?
F27 C12 F25 107.5(3) . . ?
F27 C12 F26 107.3(3) . . ?
F25 C12 F26 107.3(3) . . ?
F27 C12 C9 111.4(3) . . ?
F25 C12 C9 110.5(3) . . ?
F26 C12 C9 112.5(3) . . ?
O4 C13 C16 111.7(2) . . ?
O4 C13 C15 109.1(2) . . ?
C16 C13 C15 109.2(2) . . ?
O4 C13 C14 108.7(2) . . ?
C16 C13 C14 109.1(2) . . ?
C15 C13 C14 109.1(2) . . ?
F29 C14 F28 107.0(2) . . ?
F29 C14 F30 107.9(2) . . ?
F28 C14 F30 107.7(2) . . ?
F29 C14 C13 110.9(2) . . ?
F28 C14 C13 111.1(2) . . ?
F30 C14 C13 112.0(2) . . ?
F33 C15 F32 107.7(2) . . ?
F33 C15 F31 107.5(2) . . ?
F32 C15 F31 107.5(2) . . ?
F33 C15 C13 110.8(2) . . ?
F32 C15 C13 110.7(2) . . ?
F31 C15 C13 112.5(2) . . ?
F35 C16 F34 107.2(2) . . ?
F35 C16 F36 107.7(2) . . ?
F34 C16 F36 107.5(2) . . ?
F35 C16 C13 110.3(2) . . ?
F34 C16 C13 111.1(2) . . ?
F36 C16 C13 112.9(2) . . ?
C1 O1 Al1 147.27(17) . . ?
C5 O2 Al1 147.85(17) . . ?
C9 O3 Al1 145.72(17) . . ?
C13 O4 Al1 149.56(17) . . ?
O4 Al1 O1 113.42(10) . . ?
O4 Al1 O2 108.39(9) . . ?
O1 Al1 O2 107.46(10) . . ?
O4 Al1 O3 108.64(10) . . ?
O1 Al1 O3 106.92(9) . . ?
O2 Al1 O3 112.08(10) . . ?
N1A C17A N2A 107.9(6) . . ?
N1A C17A C22A 126.1(5) . . ?
N2A C17A C22A 125.9(5) . . ?
C19A C18A N1A 106.7(5) . . ?
C19A C18A H18A 126.6 . . ?
N1A C18A H18A 126.6 . . ?
C18A C19A N2A 107.9(5) . . ?
C18A C19A H19A 126.1 . . ?
N2A C19A H19A 126.1 . . ?
N1A C20A C21A 108.1(9) . . ?
N1A C20A H20A 110.1 . . ?
C21A C20A H20A 110.1 . . ?
N1A C20A H20B 110.1 . . ?
C21A C20A H20B 110.1 . . ?
H20A C20A H20B 108.4 . . ?
C17A N1A C18A 109.3(5) . . ?
C17A N1A C20A 128.8(7) . . ?
C18A N1A C20A 121.5(6) . . ?
C17A N2A C19A 108.2(5) . . ?
C17A N2A C23A 127.4(9) . . ?
C19A N2A C23A 124.3(8) . . ?
N1B C17B N2B 107.3(11) . . ?
N1B C17B C22B 125.3(10) . . ?
N2B C17B C22B 127.3(10) . . ?
C19B C18B N1B 103.9(11) . . ?
C19B C18B H18B 128.0 . . ?
N1B C18B H18B 128.0 . . ?
C18B C19B N2B 108.3(10) . . ?
C18B C19B H19B 125.8 . . ?
N2B C19B H19B 125.8 . . ?
C21B C20B N1B 129(2) . . ?
C21B C20B H20C 105.0 . . ?
N1B C20B H20C 105.0 . . ?
C21B C20B H20D 105.0 . . ?
N1B C20B H20D 105.0 . . ?
H20C C20B H20D 105.9 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N2B C23B H23D 109.5 . . ?
N2B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N2B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C17B N1B C18B 111.3(9) . . ?
C17B N1B C20B 132.1(13) . . ?
C18B N1B C20B 115.7(12) . . ?
C17B N2B C19B 109.1(9) . . ?
C17B N2B C23B 125.8(16) . . ?
C19B N2B C23B 125.1(15) . . ?

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
O1 C1 C2 F1 44.6(3) . . . . ?
C3 C1 C2 F1 162.9(2) . . . . ?
C4 C1 C2 F1 -78.1(3) . . . . ?
O1 C1 C2 F3 165.5(2) . . . . ?
C3 C1 C2 F3 -76.1(3) . . . . ?
C4 C1 C2 F3 42.8(3) . . . . ?
O1 C1 C2 F2 -73.9(3) . . . . ?
C3 C1 C2 F2 44.5(3) . . . . ?
C4 C1 C2 F2 163.4(2) . . . . ?
O1 C1 C3 F5 43.0(3) . . . . ?
C2 C1 C3 F5 -78.0(3) . . . . ?
C4 C1 C3 F5 162.7(2) . . . . ?
O1 C1 C3 F6 -77.7(3) . . . . ?
C2 C1 C3 F6 161.3(2) . . . . ?
C4 C1 C3 F6 42.0(3) . . . . ?
O1 C1 C3 F4 162.2(2) . . . . ?
C2 C1 C3 F4 41.2(3) . . . . ?
C4 C1 C3 F4 -78.1(3) . . . . ?
O1 C1 C4 F8 39.2(3) . . . . ?
C2 C1 C4 F8 162.3(2) . . . . ?
C3 C1 C4 F8 -78.1(3) . . . . ?
O1 C1 C4 F9 -80.4(3) . . . . ?
C2 C1 C4 F9 42.6(3) . . . . ?
C3 C1 C4 F9 162.3(2) . . . . ?
O1 C1 C4 F7 159.6(2) . . . . ?
C2 C1 C4 F7 -77.4(3) . . . . ?
C3 C1 C4 F7 42.3(3) . . . . ?
O2 C5 C6 F10 45.2(3) . . . . ?
C8 C5 C6 F10 -77.1(3) . . . . ?
C7 C5 C6 F10 163.4(2) . . . . ?
O2 C5 C6 F11 -73.9(3) . . . . ?
C8 C5 C6 F11 163.7(2) . . . . ?
C7 C5 C6 F11 44.2(3) . . . . ?
O2 C5 C6 F12 165.4(2) . . . . ?
C8 C5 C6 F12 43.1(3) . . . . ?
C7 C5 C6 F12 -76.4(3) . . . . ?
O2 C5 C7 F13 42.4(3) . . . . ?
C8 C5 C7 F13 164.2(2) . . . . ?
C6 C5 C7 F13 -76.4(3) . . . . ?
O2 C5 C7 F15 -76.6(3) . . . . ?
C8 C5 C7 F15 45.3(3) . . . . ?
C6 C5 C7 F15 164.7(2) . . . . ?
O2 C5 C7 F14 162.6(2) . . . . ?
C8 C5 C7 F14 -75.5(3) . . . . ?
C6 C5 C7 F14 43.9(3) . . . . ?
O2 C5 C8 F17 -76.5(3) . . . . ?
C7 C5 C8 F17 163.7(2) . . . . ?
C6 C5 C8 F17 44.3(3) . . . . ?
O2 C5 C8 F16 42.8(3) . . . . ?
C7 C5 C8 F16 -76.9(3) . . . . ?
C6 C5 C8 F16 163.6(2) . . . . ?
O2 C5 C8 F18 162.8(2) . . . . ?
C7 C5 C8 F18 43.0(3) . . . . ?
C6 C5 C8 F18 -76.5(3) . . . . ?
O3 C9 C10 F20 -44.6(3) . . . . ?
C11 C9 C10 F20 75.9(3) . . . . ?
C12 C9 C10 F20 -164.3(3) . . . . ?
O3 C9 C10 F19 74.5(3) . . . . ?
C11 C9 C10 F19 -165.0(2) . . . . ?
C12 C9 C10 F19 -45.3(3) . . . . ?
O3 C9 C10 F21 -165.2(3) . . . . ?
C11 C9 C10 F21 -44.7(4) . . . . ?
C12 C9 C10 F21 75.1(3) . . . . ?
O3 C9 C11 F22 -45.7(3) . . . . ?
C12 C9 C11 F22 76.5(3) . . . . ?
C10 C9 C11 F22 -163.8(3) . . . . ?
O3 C9 C11 F24 73.2(3) . . . . ?
C12 C9 C11 F24 -164.6(2) . . . . ?
C10 C9 C11 F24 -44.9(3) . . . . ?
O3 C9 C11 F23 -167.0(2) . . . . ?
C12 C9 C11 F23 -44.8(3) . . . . ?
C10 C9 C11 F23 74.9(3) . . . . ?
O3 C9 C12 F27 -38.6(3) . . . . ?
C11 C9 C12 F27 -161.2(2) . . . . ?
C10 C9 C12 F27 79.2(3) . . . . ?
O3 C9 C12 F25 80.9(3) . . . . ?
C11 C9 C12 F25 -41.7(3) . . . . ?
C10 C9 C12 F25 -161.3(2) . . . . ?
O3 C9 C12 F26 -159.2(2) . . . . ?
C11 C9 C12 F26 78.2(3) . . . . ?
C10 C9 C12 F26 -41.4(3) . . . . ?
O4 C13 C14 F29 -40.3(3) . . . . ?
C16 C13 C14 F29 -162.3(2) . . . . ?
C15 C13 C14 F29 78.5(3) . . . . ?
O4 C13 C14 F28 78.6(3) . . . . ?
C16 C13 C14 F28 -43.4(3) . . . . ?
C15 C13 C14 F28 -162.6(2) . . . . ?
O4 C13 C14 F30 -161.0(2) . . . . ?
C16 C13 C14 F30 77.0(3) . . . . ?
C15 C13 C14 F30 -42.1(3) . . . . ?
O4 C13 C15 F33 -46.4(3) . . . . ?
C16 C13 C15 F33 75.9(3) . . . . ?
C14 C13 C15 F33 -165.0(2) . . . . ?
O4 C13 C15 F32 73.0(3) . . . . ?
C16 C13 C15 F32 -164.7(2) . . . . ?
C14 C13 C15 F32 -45.6(3) . . . . ?
O4 C13 C15 F31 -166.7(2) . . . . ?
C16 C13 C15 F31 -44.5(3) . . . . ?
C14 C13 C15 F31 74.6(3) . . . . ?
O4 C13 C16 F35 -42.3(3) . . . . ?
C15 C13 C16 F35 -163.0(2) . . . . ?
C14 C13 C16 F35 77.9(3) . . . . ?
O4 C13 C16 F34 76.5(3) . . . . ?
C15 C13 C16 F34 -44.3(3) . . . . ?
C14 C13 C16 F34 -163.3(2) . . . . ?
O4 C13 C16 F36 -162.7(2) . . . . ?
C15 C13 C16 F36 76.6(3) . . . . ?
C14 C13 C16 F36 -42.5(3) . . . . ?
C2 C1 O1 Al1 -60.2(4) . . . . ?
C3 C1 O1 Al1 179.8(2) . . . . ?
C4 C1 O1 Al1 61.5(4) . . . . ?
C8 C5 O2 Al1 21.6(4) . . . . ?
C7 C5 O2 Al1 142.0(3) . . . . ?
C6 C5 O2 Al1 -99.2(3) . . . . ?
C11 C9 O3 Al1 51.9(4) . . . . ?
C12 C9 O3 Al1 -69.7(4) . . . . ?
C10 C9 O3 Al1 171.2(2) . . . . ?
C16 C13 O4 Al1 -13.6(4) . . . . ?
C15 C13 O4 Al1 107.2(3) . . . . ?
C14 C13 O4 Al1 -134.0(3) . . . . ?
C13 O4 Al1 O1 79.4(3) . . . . ?
C13 O4 Al1 O2 -39.8(4) . . . . ?
C13 O4 Al1 O3 -161.8(3) . . . . ?
C1 O1 Al1 O4 76.0(3) . . . . ?
C1 O1 Al1 O2 -164.2(3) . . . . ?
C1 O1 Al1 O3 -43.7(3) . . . . ?
C5 O2 Al1 O4 159.6(3) . . . . ?
C5 O2 Al1 O1 36.7(3) . . . . ?
C5 O2 Al1 O3 -80.5(3) . . . . ?
C9 O3 Al1 O4 39.8(3) . . . . ?
C9 O3 Al1 O1 162.6(3) . . . . ?
C9 O3 Al1 O2 -79.9(3) . . . . ?
N1A C18A C19A N2A 0.5(7) . . . . ?
N2A C17A N1A C18A 0.4(5) . . . . ?
C22A C17A N1A C18A -179.5(5) . . . . ?
N2A C17A N1A C20A -171.7(5) . . . . ?
C22A C17A N1A C20A 8.3(8) . . . . ?
C19A C18A N1A C17A -0.6(6) . . . . ?
C19A C18A N1A C20A 172.2(6) . . . . ?
C21A C20A N1A C17A -93.4(10) . . . . ?
C21A C20A N1A C18A 95.4(8) . . . . ?
N1A C17A N2A C19A -0.2(5) . . . . ?
C22A C17A N2A C19A 179.8(5) . . . . ?
N1A C17A N2A C23A 178.4(10) . . . . ?
C22A C17A N2A C23A -1.6(12) . . . . ?
C18A C19A N2A C17A -0.2(6) . . . . ?
C18A C19A N2A C23A -178.8(10) . . . . ?
N1B C18B C19B N2B -2.1(14) . . . . ?
N2B C17B N1B C18B -1.5(11) . . . . ?
C22B C17B N1B C18B -179.3(10) . . . . ?
N2B C17B N1B C20B -170.2(10) . . . . ?
C22B C17B N1B C20B 11.9(17) . . . . ?
C19B C18B N1B C17B 2.2(13) . . . . ?
C19B C18B N1B C20B 173.0(11) . . . . ?
C21B C20B N1B C17B 72(3) . . . . ?
C21B C20B N1B C18B -96(3) . . . . ?
N1B C17B N2B C19B 0.1(10) . . . . ?
C22B C17B N2B C19B 177.9(10) . . . . ?
N1B C17B N2B C23B 180(2) . . . . ?
C22B C17B N2B C23B -2(2) . . . . ?
C18B C19B N2B C17B 1.4(13) . . . . ?
C18B C19B N2B C23B -178(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.870
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.070
