# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_erk7618
_database_code_depnum_ccdc_archive 'CCDC 1427492'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H21 B F10 N'
_chemical_formula_weight         620.31

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'
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           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   19.9204(3)
_cell_length_b                   14.3820(2)
_cell_length_c                   18.9519(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5429.63(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6854
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36449
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5520
_reflns_number_gt                4202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

 One half disordered over two positions benzene molecule was found in 
 the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) were
 used in order to improve refinement stability. 
;

_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)+(0.0300P)²+2.6642P] 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         5520
_refine_ls_number_parameters     428
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
B1 B 0.77809(11) 0.79045(15) 0.24471(11) 0.0416(5) Uani 1 1 d . . .
C1 C 0.74749(11) 0.92792(13) 0.39317(10) 0.0477(5) Uani 1 1 d . . .
C2 C 0.72398(10) 0.93121(14) 0.31695(10) 0.0487(5) Uani 1 1 d . . .
H2A H 0.7105 0.9945 0.3041 0.058 Uiso 1 1 calc R . .
H2B H 0.6856 0.8896 0.3099 0.058 Uiso 1 1 calc R . .
C3 C 0.78453(10) 0.89922(13) 0.27162(10) 0.0444(4) Uani 1 1 d . . .
H3 H 0.7883 0.9403 0.2299 0.053 Uiso 1 1 calc R . .
C3A C 0.84281(10) 0.91786(13) 0.32012(11) 0.0475(5) Uani 1 1 d . . .
C4 C 0.91054(11) 0.92185(15) 0.30333(12) 0.0591(6) Uani 1 1 d . . .
H4 H 0.9247 0.9144 0.2563 0.071 Uiso 1 1 calc R . .
C5 C 0.95717(12) 0.93694(17) 0.35626(14) 0.0686(6) Uani 1 1 d . . .
H5 H 1.0032 0.9386 0.3453 0.082 Uiso 1 1 calc R . .
C6 C 0.93642(13) 0.94958(18) 0.42483(14) 0.0719(7) Uani 1 1 d . . .
H6 H 0.9686 0.9597 0.4603 0.086 Uiso 1 1 calc R . .
C7A C 0.82141(11) 0.93067(13) 0.39017(10) 0.0486(5) Uani 1 1 d . . .
C7 C 0.86921(12) 0.94760(16) 0.44253(12) 0.0619(6) Uani 1 1 d . . .
H7 H 0.8557 0.9576 0.4894 0.074 Uiso 1 1 calc R . .
C8 C 0.70715(12) 0.92244(15) 0.44969(11) 0.0566(5) Uani 1 1 d . . .
C9 C 0.73097(15) 0.9067(2) 0.52423(12) 0.0773(7) Uani 1 1 d . . .
H9A H 0.7732 0.8731 0.5234 0.116 Uiso 1 1 calc R . .
H9B H 0.6978 0.8706 0.5498 0.116 Uiso 1 1 calc R . .
H9C H 0.7373 0.9661 0.5475 0.116 Uiso 1 1 calc R . .
C10 C 0.63203(13) 0.92848(19) 0.44259(13) 0.0743(7) Uani 1 1 d . . .
H10A H 0.6207 0.9518 0.3961 0.111 Uiso 1 1 calc R . .
H10B H 0.6144 0.9703 0.4782 0.111 Uiso 1 1 calc R . .
H10C H 0.6126 0.8672 0.4489 0.111 Uiso 1 1 calc R . .
N11 N 0.77075(8) 0.73190(10) 0.31774(8) 0.0418(4) Uani 1 1 d . . .
C12 C 0.82435(11) 0.72179(13) 0.36066(10) 0.0482(5) Uani 1 1 d . . .
H12 H 0.8668 0.7409 0.3445 0.058 Uiso 1 1 calc R . .
C13 C 0.81885(13) 0.68438(15) 0.42735(11) 0.0588(6) Uani 1 1 d . . .
H13 H 0.8572 0.6772 0.4557 0.071 Uiso 1 1 calc R . .
C14 C 0.75746(14) 0.65787(16) 0.45186(11) 0.0653(6) Uani 1 1 d . . .
H14 H 0.7529 0.6328 0.4974 0.078 Uiso 1 1 calc R . .
C15 C 0.70206(12) 0.66847(15) 0.40876(11) 0.0590(6) Uani 1 1 d . . .
H15 H 0.6592 0.6506 0.4246 0.071 Uiso 1 1 calc R . .
C16 C 0.71034(10) 0.70539(13) 0.34253(10) 0.0476(5) Uani 1 1 d . . .
H16 H 0.6725 0.7124 0.3134 0.057 Uiso 1 1 calc R . .
C21 C 0.71160(9) 0.77088(13) 0.19497(9) 0.0418(4) Uani 1 1 d . . .
F22 F 0.72702(6) 0.60885(7) 0.20807(6) 0.0539(3) Uani 1 1 d . . .
C22 C 0.69233(10) 0.68033(13) 0.17946(10) 0.0439(4) Uani 1 1 d . . .
F23 F 0.62240(7) 0.56682(9) 0.12677(7) 0.0655(4) Uani 1 1 d . . .
C23 C 0.63928(10) 0.65622(14) 0.13665(11) 0.0501(5) Uani 1 1 d . . .
F24 F 0.55296(7) 0.70376(11) 0.05976(7) 0.0755(4) Uani 1 1 d . . .
C24 C 0.60390(10) 0.72506(17) 0.10308(10) 0.0546(5) Uani 1 1 d . . .
F25 F 0.58768(7) 0.88427(10) 0.08144(7) 0.0706(4) Uani 1 1 d . . .
C25 C 0.62165(11) 0.81611(15) 0.11433(10) 0.0520(5) Uani 1 1 d . . .
F26 F 0.68587(6) 0.92890(8) 0.16764(6) 0.0602(3) Uani 1 1 d . . .
C26 C 0.67367(10) 0.83735(14) 0.15987(10) 0.0465(4) Uani 1 1 d . . .
C31 C 0.84257(9) 0.75394(13) 0.19724(10) 0.0427(4) Uani 1 1 d . . .
F32 F 0.82304(6) 0.87991(8) 0.11856(6) 0.0594(3) Uani 1 1 d . . .
C32 C 0.85954(10) 0.80402(14) 0.13657(10) 0.0472(5) Uani 1 1 d . . .
F33 F 0.92251(7) 0.83407(11) 0.03337(6) 0.0759(4) Uani 1 1 d . . .
C33 C 0.91041(11) 0.78101(17) 0.09116(10) 0.0562(5) Uani 1 1 d . . .
F34 F 0.99892(7) 0.68013(13) 0.05988(8) 0.0938(5) Uani 1 1 d . . .
C34 C 0.94871(11) 0.70366(19) 0.10362(12) 0.0636(6) Uani 1 1 d . . .
F35 F 0.96920(8) 0.57203(11) 0.17301(8) 0.0870(5) Uani 1 1 d . . .
C35 C 0.93366(11) 0.64934(17) 0.16084(12) 0.0603(6) Uani 1 1 d . . .
F36 F 0.86980(6) 0.61371(8) 0.25801(6) 0.0617(3) Uani 1 1 d . . .
C36 C 0.88145(10) 0.67441(14) 0.20496(10) 0.0487(5) Uani 1 1 d . . .
C41 C 0.4815(4) 0.6859(5) 0.2202(4) 0.084(2) Uani 0.747(14) 1 d PDU . 1
H41 H 0.4689 0.6288 0.2000 0.100 Uiso 0.747(14) 1 calc PR . 1
C42 C 0.4617(4) 0.7676(5) 0.1879(6) 0.079(2) Uani 0.747(14) 1 d PDU . 1
H42 H 0.4358 0.7670 0.1464 0.094 Uiso 0.747(14) 1 calc PR . 1
C43 C 0.4811(2) 0.8495(4) 0.2187(3) 0.0755(18) Uani 0.747(14) 1 d PDU . 1
H43 H 0.4691 0.9063 0.1976 0.091 Uiso 0.747(14) 1 calc PR . 1
C41A C 0.5000 0.6465(16) 0.2500 0.064(5) Uani 0.253(14) 2 d SPDU . 2
H41A H 0.5000 0.5811 0.2500 0.077 Uiso 0.253(14) 2 calc SPR . 2
C42A C 0.4686(13) 0.6931(17) 0.1972(11) 0.072(5) Uani 0.253(14) 1 d PDU . 2
H42A H 0.4469 0.6614 0.1604 0.086 Uiso 0.253(14) 1 calc PR . 2
C43A C 0.4699(15) 0.7896(17) 0.1997(15) 0.085(8) Uani 0.253(14) 1 d PDU . 2
H43A H 0.4477 0.8210 0.1630 0.102 Uiso 0.253(14) 1 calc PR . 2
C44A C 0.5000 0.844(2) 0.2500 0.087(9) Uani 0.253(14) 2 d SPDU . 2
H44A H 0.5000 0.9093 0.2500 0.104 Uiso 0.253(14) 2 calc SPR . 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
B1 N11 1.627(2) . ?
B1 C21 1.650(3) . ?
B1 C3 1.650(3) . ?
B1 C31 1.654(3) . ?
C1 C8 1.341(3) . ?
C1 C7A 1.474(3) . ?
C1 C2 1.519(3) . ?
C2 C3 1.551(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C3A 1.505(3) . ?
C3 H3 0.9900 . ?
C3A C4 1.387(3) . ?
C3A C7A 1.406(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9400 . ?
C7A C7 1.397(3) . ?
C7 H7 0.9400 . ?
C8 C10 1.505(3) . ?
C8 C9 1.507(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
N11 C16 1.347(2) . ?
N11 C12 1.350(2) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.363(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.388(3) . ?
C21 C22 1.389(3) . ?
F22 C22 1.352(2) . ?
C22 C23 1.377(3) . ?
F23 C23 1.342(2) . ?
C23 C24 1.372(3) . ?
F24 C24 1.341(2) . ?
C24 C25 1.373(3) . ?
F25 C25 1.344(2) . ?
C25 C26 1.383(3) . ?
F26 C26 1.347(2) . ?
C31 C36 1.389(3) . ?
C31 C32 1.398(3) . ?
F32 C32 1.355(2) . ?
C32 C33 1.370(3) . ?
F33 C33 1.356(2) . ?
C33 C34 1.370(3) . ?
F34 C34 1.342(2) . ?
C34 C35 1.370(3) . ?
F35 C35 1.338(3) . ?
C35 C36 1.382(3) . ?
F36 C36 1.352(2) . ?
C41 C41 1.350(14) 3_655 ?
C41 C42 1.382(9) . ?
C41 H41 0.9400 . ?
C42 C43 1.371(9) . ?
C42 H42 0.9400 . ?
C43 C43 1.406(11) 3_655 ?
C43 H43 0.9400 . ?
C41A C42A 1.357(15) . ?
C41A C42A 1.357(15) 3_655 ?
C41A H41A 0.9400 . ?
C42A C43A 1.388(19) . ?
C42A H42A 0.9400 . ?
C43A C44A 1.371(19) . ?
C43A H43A 0.9400 . ?
C44A C43A 1.371(19) 3_655 ?
C44A H44A 0.9400 . ?

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
N11 B1 C21 109.01(15) . . ?
N11 B1 C3 103.58(14) . . ?
C21 B1 C3 113.62(15) . . ?
N11 B1 C31 111.61(15) . . ?
C21 B1 C31 104.98(15) . . ?
C3 B1 C31 114.12(16) . . ?
C8 C1 C7A 129.11(19) . . ?
C8 C1 C2 125.2(2) . . ?
C7A C1 C2 105.69(17) . . ?
C1 C2 C3 106.13(16) . . ?
C1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C3A C3 C2 102.05(15) . . ?
C3A C3 B1 114.68(15) . . ?
C2 C3 B1 113.08(16) . . ?
C3A C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
B1 C3 H3 108.9 . . ?
C4 C3A C7A 120.39(19) . . ?
C4 C3A C3 128.13(19) . . ?
C7A C3A C3 111.47(17) . . ?
C5 C4 C3A 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3A C4 H4 120.2 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C7A C3A 119.1(2) . . ?
C7 C7A C1 131.2(2) . . ?
C3A C7A C1 109.61(17) . . ?
C6 C7 C7A 119.5(2) . . ?
C6 C7 H7 120.3 . . ?
C7A C7 H7 120.3 . . ?
C1 C8 C10 121.4(2) . . ?
C1 C8 C9 124.7(2) . . ?
C10 C8 C9 113.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 N11 C12 117.77(16) . . ?
C16 N11 B1 121.58(15) . . ?
C12 N11 B1 119.82(15) . . ?
N11 C12 C13 122.1(2) . . ?
N11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N11 C16 C15 122.4(2) . . ?
N11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C26 C21 C22 113.19(17) . . ?
C26 C21 B1 126.39(17) . . ?
C22 C21 B1 120.17(16) . . ?
F22 C22 C23 115.92(17) . . ?
F22 C22 C21 119.13(16) . . ?
C23 C22 C21 124.95(18) . . ?
F23 C23 C24 119.87(19) . . ?
F23 C23 C22 121.05(19) . . ?
C24 C23 C22 119.08(19) . . ?
F24 C24 C23 120.5(2) . . ?
F24 C24 C25 120.5(2) . . ?
C23 C24 C25 118.95(19) . . ?
F25 C25 C24 119.59(19) . . ?
F25 C25 C26 120.37(19) . . ?
C24 C25 C26 120.04(19) . . ?
F26 C26 C25 114.80(17) . . ?
F26 C26 C21 121.50(17) . . ?
C25 C26 C21 123.70(19) . . ?
C36 C31 C32 112.08(17) . . ?
C36 C31 B1 129.58(16) . . ?
C32 C31 B1 118.14(17) . . ?
F32 C32 C33 115.67(17) . . ?
F32 C32 C31 119.49(18) . . ?
C33 C32 C31 124.8(2) . . ?
F33 C33 C34 119.8(2) . . ?
F33 C33 C32 120.2(2) . . ?
C34 C33 C32 120.01(19) . . ?
F34 C34 C33 120.9(2) . . ?
F34 C34 C35 120.6(2) . . ?
C33 C34 C35 118.5(2) . . ?
F35 C35 C34 119.6(2) . . ?
F35 C35 C36 120.7(2) . . ?
C34 C35 C36 119.7(2) . . ?
F36 C36 C35 114.25(18) . . ?
F36 C36 C31 120.95(17) . . ?
C35 C36 C31 124.79(19) . . ?
C41 C41 C42 121.8(5) 3_655 . ?
C41 C41 H41 119.1 3_655 . ?
C42 C41 H41 119.1 . . ?
C43 C42 C41 117.5(8) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C43 120.7(5) . 3_655 ?
C42 C43 H43 119.6 . . ?
C43 C43 H43 119.6 3_655 . ?
C42A C41A C42A 121(2) . 3_655 ?
C42A C41A H41A 119.6 . . ?
C42A C41A H41A 119.6 3_655 . ?
C41A C42A C43A 117(2) . . ?
C41A C42A H42A 121.3 . . ?
C43A C42A H42A 121.3 . . ?
C44A C43A C42A 127(2) . . ?
C44A C43A H43A 116.5 . . ?
C42A C43A H43A 116.5 . . ?
C43A C44A C43A 110(3) . 3_655 ?
C43A C44A H44A 124.8 . . ?
C43A C44A H44A 124.8 3_655 . ?

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
C8 C1 C2 C3 -158.59(19) . . . . ?
C7A C1 C2 C3 20.6(2) . . . . ?
C1 C2 C3 C3A -22.01(19) . . . . ?
C1 C2 C3 B1 101.70(18) . . . . ?
N11 B1 C3 C3A 58.9(2) . . . . ?
C21 B1 C3 C3A 177.02(15) . . . . ?
C31 B1 C3 C3A -62.7(2) . . . . ?
N11 B1 C3 C2 -57.55(18) . . . . ?
C21 B1 C3 C2 60.6(2) . . . . ?
C31 B1 C3 C2 -179.11(15) . . . . ?
C2 C3 C3A C4 -164.8(2) . . . . ?
B1 C3 C3A C4 72.6(3) . . . . ?
C2 C3 C3A C7A 16.2(2) . . . . ?
B1 C3 C3A C7A -106.45(19) . . . . ?
C7A C3A C4 C5 1.1(3) . . . . ?
C3 C3A C4 C5 -177.8(2) . . . . ?
C3A C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C3A C7A C7 0.1(3) . . . . ?
C3 C3A C7A C7 179.23(18) . . . . ?
C4 C3A C7A C1 177.11(18) . . . . ?
C3 C3A C7A C1 -3.8(2) . . . . ?
C8 C1 C7A C7 -15.1(4) . . . . ?
C2 C1 C7A C7 165.7(2) . . . . ?
C8 C1 C7A C3A 168.4(2) . . . . ?
C2 C1 C7A C3A -10.8(2) . . . . ?
C5 C6 C7 C7A 1.3(4) . . . . ?
C3A C7A C7 C6 -1.3(3) . . . . ?
C1 C7A C7 C6 -177.5(2) . . . . ?
C7A C1 C8 C10 174.8(2) . . . . ?
C2 C1 C8 C10 -6.1(3) . . . . ?
C7A C1 C8 C9 -7.4(4) . . . . ?
C2 C1 C8 C9 171.6(2) . . . . ?
C21 B1 N11 C16 -23.9(2) . . . . ?
C3 B1 N11 C16 97.42(19) . . . . ?
C31 B1 N11 C16 -139.35(17) . . . . ?
C21 B1 N11 C12 166.85(16) . . . . ?
C3 B1 N11 C12 -71.9(2) . . . . ?
C31 B1 N11 C12 51.4(2) . . . . ?
C16 N11 C12 C13 1.1(3) . . . . ?
B1 N11 C12 C13 170.76(18) . . . . ?
N11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C12 N11 C16 C15 -0.5(3) . . . . ?
B1 N11 C16 C15 -169.99(18) . . . . ?
C14 C15 C16 N11 0.0(3) . . . . ?
N11 B1 C21 C26 133.30(18) . . . . ?
C3 B1 C21 C26 18.4(3) . . . . ?
C31 B1 C21 C26 -107.0(2) . . . . ?
N11 B1 C21 C22 -52.8(2) . . . . ?
C3 B1 C21 C22 -167.77(16) . . . . ?
C31 B1 C21 C22 66.9(2) . . . . ?
C26 C21 C22 F22 177.42(16) . . . . ?
B1 C21 C22 F22 2.8(3) . . . . ?
C26 C21 C22 C23 -3.0(3) . . . . ?
B1 C21 C22 C23 -177.63(18) . . . . ?
F22 C22 C23 F23 2.4(3) . . . . ?
C21 C22 C23 F23 -177.23(18) . . . . ?
F22 C22 C23 C24 -176.83(17) . . . . ?
C21 C22 C23 C24 3.6(3) . . . . ?
F23 C23 C24 F24 -0.8(3) . . . . ?
C22 C23 C24 F24 178.46(18) . . . . ?
F23 C23 C24 C25 179.49(18) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
F24 C24 C25 F25 -0.2(3) . . . . ?
C23 C24 C25 F25 179.59(18) . . . . ?
F24 C24 C25 C26 179.10(18) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
F25 C25 C26 F26 0.3(3) . . . . ?
C24 C25 C26 F26 -178.98(18) . . . . ?
F25 C25 C26 C21 -179.10(18) . . . . ?
C24 C25 C26 C21 1.6(3) . . . . ?
C22 C21 C26 F26 -178.98(17) . . . . ?
B1 C21 C26 F26 -4.7(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
B1 C21 C26 C25 174.59(18) . . . . ?
N11 B1 C31 C36 12.1(3) . . . . ?
C21 B1 C31 C36 -105.8(2) . . . . ?
C3 B1 C31 C36 129.2(2) . . . . ?
N11 B1 C31 C32 -173.38(16) . . . . ?
C21 B1 C31 C32 68.7(2) . . . . ?
C3 B1 C31 C32 -56.4(2) . . . . ?
C36 C31 C32 F32 175.24(17) . . . . ?
B1 C31 C32 F32 -0.2(3) . . . . ?
C36 C31 C32 C33 -2.9(3) . . . . ?
B1 C31 C32 C33 -178.28(18) . . . . ?
F32 C32 C33 F33 1.4(3) . . . . ?
C31 C32 C33 F33 179.57(18) . . . . ?
F32 C32 C33 C34 -177.87(19) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
F33 C33 C34 F34 1.0(3) . . . . ?
C32 C33 C34 F34 -179.8(2) . . . . ?
F33 C33 C34 C35 -177.5(2) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
F34 C34 C35 F35 -0.3(4) . . . . ?
C33 C34 C35 F35 178.2(2) . . . . ?
F34 C34 C35 C36 -179.5(2) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
F35 C35 C36 F36 -1.6(3) . . . . ?
C34 C35 C36 F36 177.7(2) . . . . ?
F35 C35 C36 C31 178.9(2) . . . . ?
C34 C35 C36 C31 -1.8(3) . . . . ?
C32 C31 C36 F36 -175.83(17) . . . . ?
B1 C31 C36 F36 -1.1(3) . . . . ?
C32 C31 C36 C35 3.6(3) . . . . ?
B1 C31 C36 C35 178.4(2) . . . . ?
C41 C41 C42 C43 0.1(15) 3_655 . . . ?
C41 C42 C43 C43 -1.1(11) . . . 3_655 ?
C42A C41A C42A C43A -0.2(19) 3_655 . . . ?
C41A C42A C43A C44A 0(4) . . . . ?
C42A C43A C44A C43A 0(2) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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_erk7817
_database_code_depnum_ccdc_archive 'CCDC 1427493'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 B F10 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         585.28
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.3766(2)
_cell_length_b                   17.8561(4)
_cell_length_c                   15.0102(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.5960(10)
_cell_angle_gamma                90
_cell_volume                     2665.32(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      3.9462
_cell_measurement_theta_max      68.3554
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192

_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            26792
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_theta_min         3.95
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_full        68.39
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17

_refine_special_details          'Refined as a 2-component inversion twin.'

_reflns_number_total             9453
_reflns_number_gt                8351
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0731
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         9453
_refine_ls_number_parameters     750
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.3354P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as inversion twin.'
_refine_ls_abs_structure_Flack   0.05(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.7135(2) -0.02954(13) 0.68678(16) 0.0186(5) Uani d . . . 1 . .
B B1A 0.6316(3) 0.04709(18) 0.6564(2) 0.0188(7) Uani d . . . 1 . .
C C1A 0.8361(3) 0.15950(16) 0.5150(2) 0.0203(6) Uani d . . . 1 . .
H H1A 0.7911 0.2024 0.4753 0.024 Uiso calc U . R 1 . .
C C2A 0.7711(3) 0.14799(15) 0.59207(19) 0.0183(6) Uani d . . . 1 . .
H H2A 0.776 0.1834 0.6401 0.022 Uiso calc U . R 1 . .
C C3A 0.7054(3) 0.08217(15) 0.58552(18) 0.0167(6) Uani d . . . 1 . .
C C4A 0.6724(3) -0.02607(16) 0.4634(2) 0.0212(6) Uani d . . . 1 . .
H H4A 0.6185 -0.0562 0.4907 0.025 Uiso calc U . R 1 . .
C C5A 0.7048(3) -0.05005(17) 0.3841(2) 0.0230(6) Uani d . . . 1 . .
H H5A 0.672 -0.0969 0.3569 0.028 Uiso calc U . R 1 . .
C C6A 0.7842(3) -0.00660(17) 0.34435(19) 0.0229(6) Uani d . . . 1 . .
H H6A 0.8068 -0.0243 0.2911 0.028 Uiso calc U . R 1 . .
C C7A 0.8312(3) 0.06305(16) 0.38202(19) 0.0209(6) Uani d . . . 1 . .
H H7A 0.8846 0.0933 0.3544 0.025 Uiso calc U . R 1 . .
C C8A 0.9888(3) 0.17411(19) 0.5481(2) 0.0297(7) Uani d . . . 1 . .
H H8A 1.0243 0.1686 0.4931 0.036 Uiso calc U . R 1 . .
C C9A 1.0172(4) 0.2540(2) 0.5840(3) 0.0499(11) Uani d . . . 1 . .
H H9A1 0.9829 0.2611 0.6378 0.075 Uiso calc U . R 1 . .
H H9A2 0.9725 0.2892 0.5348 0.075 Uiso calc U . R 1 . .
H H9A3 1.1144 0.263 0.6023 0.075 Uiso calc U . R 1 . .
C C10A 1.0610(3) 0.1173(2) 0.6207(2) 0.0407(9) Uani d . . . 1 . .
H H10A 1.1584 0.1228 0.6325 0.061 Uiso calc U . R 1 . .
H H10B 1.0341 0.0666 0.5979 0.061 Uiso calc U . R 1 . .
H H10C 1.0371 0.1258 0.6785 0.061 Uiso calc U . R 1 . .
C C11A 0.7797(3) -0.08185(16) 0.69865(19) 0.0184(6) Uani d . . . 1 . .
C C12A 0.8658(3) -0.14877(16) 0.7131(2) 0.0221(6) Uani d . . . 1 . .
C C13A 0.8097(4) -0.20642(18) 0.7676(3) 0.0356(8) Uani d . . . 1 . .
H H13A 0.8084 -0.1849 0.8274 0.053 Uiso calc U . R 1 . .
H H13B 0.8668 -0.2512 0.7785 0.053 Uiso calc U . R 1 . .
H H13C 0.7181 -0.2201 0.7319 0.053 Uiso calc U . R 1 . .
C C14A 0.8638(4) -0.1789(2) 0.6171(2) 0.0377(9) Uani d . . . 1 . .
H H14A 0.7721 -0.1941 0.5833 0.057 Uiso calc U . R 1 . .
H H14B 0.924 -0.2222 0.6244 0.057 Uiso calc U . R 1 . .
H H14C 0.894 -0.1396 0.582 0.057 Uiso calc U . R 1 . .
C C15A 1.0082(3) -0.12415(19) 0.7679(2) 0.0340(8) Uani d . . . 1 . .
H H15A 1.0419 -0.0876 0.7312 0.051 Uiso calc U . R 1 . .
H H15B 1.0678 -0.1679 0.7807 0.051 Uiso calc U . R 1 . .
H H15C 1.0058 -0.1012 0.8267 0.051 Uiso calc U . R 1 . .
C C21A 0.4763(3) 0.02120(16) 0.6064(2) 0.0192(6) Uani d . . . 1 . .
C C22A 0.4147(3) -0.03730(16) 0.63862(19) 0.0195(6) Uani d . . . 1 . .
C C23A 0.2841(3) -0.06036(17) 0.5981(2) 0.0256(7) Uani d . . . 1 . .
C C24A 0.2077(3) -0.02340(18) 0.5199(2) 0.0276(7) Uani d . . . 1 . .
C C25A 0.2632(3) 0.03493(18) 0.4848(2) 0.0264(7) Uani d . . . 1 . .
C C26A 0.3944(3) 0.05660(17) 0.5279(2) 0.0232(6) Uani d . . . 1 . .
C C31A 0.6520(3) 0.09662(15) 0.75066(19) 0.0187(6) Uani d . . . 1 . .
C C32A 0.7799(3) 0.10838(16) 0.8116(2) 0.0203(6) Uani d . . . 1 . .
C C33A 0.8056(3) 0.15461(17) 0.8880(2) 0.0249(7) Uani d . . . 1 . .
C C34A 0.7016(3) 0.19132(17) 0.9087(2) 0.0274(7) Uani d . . . 1 . .
C C35A 0.5722(3) 0.18067(17) 0.8517(2) 0.0258(7) Uani d . . . 1 . .
C C36A 0.5514(3) 0.13486(16) 0.77490(19) 0.0203(6) Uani d . . . 1 . .
C C3B 0.7207(3) 0.04318(16) 0.50194(19) 0.0171(6) Uani d . . . 1 . .
C C7B 0.7987(3) 0.08711(16) 0.46028(19) 0.0181(6) Uani d . . . 1 . .
N N1C 0.5676(2) 0.51917(13) 0.35743(16) 0.0182(5) Uani d . . . 1 . .
B B1C 0.4806(3) 0.44447(18) 0.3264(2) 0.0186(7) Uani d . . . 1 . .
C C1C 0.7042(3) 0.33242(16) 0.1983(2) 0.0192(6) Uani d . . . 1 . .
H H1C 0.6725 0.2854 0.1626 0.023 Uiso calc U . R 1 . .
C C2C 0.6302(3) 0.34374(16) 0.27052(19) 0.0189(6) Uani d . . . 1 . .
H H2C 0.6354 0.3098 0.3201 0.023 Uiso calc U . R 1 . .
C C3C 0.5557(3) 0.40705(15) 0.25745(19) 0.0182(6) Uani d . . . 1 . .
C C4C 0.5193(3) 0.51048(16) 0.12864(19) 0.0211(6) Uani d . . . 1 . .
H H4C 0.4599 0.5401 0.1518 0.025 Uiso calc U . R 1 . .
C C5C 0.5559(3) 0.53296(18) 0.0505(2) 0.0253(7) Uani d . . . 1 . .
H H5C 0.5212 0.5784 0.0202 0.03 Uiso calc U . R 1 . .
C C6C 0.6418(3) 0.49023(18) 0.0165(2) 0.0256(7) Uani d . . . 1 . .
H H6C 0.6665 0.5071 -0.0364 0.031 Uiso calc U . R 1 . .
C C7C 0.6932(3) 0.42265(17) 0.0583(2) 0.0237(6) Uani d . . . 1 . .
H H7C 0.7512 0.393 0.0339 0.028 Uiso calc U . R 1 . .
C C8C 0.8596(3) 0.33014(16) 0.2403(2) 0.0220(6) Uani d . . . 1 . .
H H8C 0.9002 0.3319 0.1874 0.026 Uiso calc U . R 1 . .
C C9C 0.9052(3) 0.25811(19) 0.2927(3) 0.0344(8) Uani d . . . 1 . .
H H9C1 1.0037 0.257 0.3146 0.052 Uiso calc U . R 1 . .
H H9C2 0.8726 0.2154 0.2515 0.052 Uiso calc U . R 1 . .
H H9C3 0.8689 0.2553 0.3462 0.052 Uiso calc U . R 1 . .
C C10C 0.9113(3) 0.39799(18) 0.3017(2) 0.0276(7) Uani d . . . 1 . .
H H10D 0.878 0.3961 0.3565 0.041 Uiso calc U . R 1 . .
H H10E 0.8793 0.4439 0.2666 0.041 Uiso calc U . R 1 . .
H H10F 1.0098 0.3976 0.3215 0.041 Uiso calc U . R 1 . .
C C11C 0.6331(3) 0.57147(16) 0.36553(19) 0.0190(6) Uani d . . . 1 . .
C C12C 0.7166(3) 0.63881(16) 0.3708(2) 0.0219(6) Uani d . . . 1 . .
C C13C 0.8374(4) 0.6329(2) 0.4563(3) 0.0457(10) Uani d . . . 1 . .
H H13D 0.8065 0.6304 0.5122 0.069 Uiso calc U . R 1 . .
H H13E 0.895 0.6769 0.4598 0.069 Uiso calc U . R 1 . .
H H13F 0.8885 0.5876 0.452 0.069 Uiso calc U . R 1 . .
C C14C 0.7607(4) 0.6399(2) 0.2820(2) 0.0399(9) Uani d . . . 1 . .
H H14D 0.8146 0.5952 0.2799 0.06 Uiso calc U . R 1 . .
H H14E 0.8148 0.6848 0.2814 0.06 Uiso calc U . R 1 . .
H H14F 0.6812 0.6404 0.2278 0.06 Uiso calc U . R 1 . .
C C15C 0.6308(4) 0.7069(2) 0.3762(4) 0.0567(12) Uani d . . . 1 . .
H H15D 0.5517 0.708 0.3216 0.085 Uiso calc U . R 1 . .
H H15E 0.6837 0.7526 0.3777 0.085 Uiso calc U . R 1 . .
H H15F 0.6017 0.7041 0.4327 0.085 Uiso calc U . R 1 . .
C C21C 0.4939(3) 0.39393(15) 0.41912(19) 0.0177(6) Uani d . . . 1 . .
C C22C 0.6155(3) 0.38560(16) 0.48806(19) 0.0193(6) Uani d . . . 1 . .
C C23C 0.6328(3) 0.33997(17) 0.5651(2) 0.0225(6) Uani d . . . 1 . .
C C24C 0.5265(3) 0.29923(17) 0.5758(2) 0.0260(7) Uani d . . . 1 . .
C C25C 0.4038(3) 0.30467(16) 0.5094(2) 0.0245(7) Uani d . . . 1 . .
C C26C 0.3909(3) 0.35142(17) 0.4345(2) 0.0204(6) Uani d . . . 1 . .
C C31C 0.3279(3) 0.47436(16) 0.27693(19) 0.0193(6) Uani d . . . 1 . .
C C32C 0.2435(3) 0.43984(17) 0.1995(2) 0.0229(6) Uani d . . . 1 . .
C C33C 0.1146(3) 0.46408(19) 0.1545(2) 0.0274(7) Uani d . . . 1 . .
C C34C 0.0642(3) 0.5258(2) 0.1884(2) 0.0294(8) Uani d . . . 1 . .
C C35C 0.1432(3) 0.56192(18) 0.2659(2) 0.0295(7) Uani d . . . 1 . .
C C36C 0.2713(3) 0.53577(17) 0.3079(2) 0.0211(6) Uani d . . . 1 . .
C C3D 0.5716(3) 0.44342(16) 0.17230(19) 0.0183(6) Uani d . . . 1 . .
C C7D 0.6576(3) 0.39980(16) 0.13641(19) 0.0195(6) Uani d . . . 1 . .
F F22A 0.48313(16) -0.07523(10) 0.71606(12) 0.0279(4) Uani d . . . 1 . .
F F23A 0.22979(18) -0.11730(11) 0.63357(14) 0.0383(5) Uani d . . . 1 . .
F F24A 0.08015(17) -0.04452(11) 0.48031(14) 0.0398(5) Uani d . . . 1 . .
F F25A 0.19008(18) 0.07190(12) 0.40905(13) 0.0395(5) Uani d . . . 1 . .
F F26A 0.43963(17) 0.11645(10) 0.49106(13) 0.0332(4) Uani d . . . 1 . .
F F32A 0.88732(16) 0.07371(10) 0.79646(12) 0.0276(4) Uani d . . . 1 . .
F F33A 0.93220(19) 0.16382(11) 0.94387(13) 0.0360(5) Uani d . . . 1 . .
F F34A 0.7241(2) 0.23588(11) 0.98337(13) 0.0423(5) Uani d . . . 1 . .
F F35A 0.46901(19) 0.21496(11) 0.87194(13) 0.0383(5) Uani d . . . 1 . .
F F36A 0.42193(16) 0.13017(10) 0.72162(12) 0.0254(4) Uani d . . . 1 . .
F F22C 0.72612(16) 0.42334(9) 0.48221(12) 0.0253(4) Uani d . . . 1 . .
F F23C 0.75353(17) 0.33675(10) 0.63037(12) 0.0302(4) Uani d . . . 1 . .
F F24C 0.5406(2) 0.25624(11) 0.65102(13) 0.0379(5) Uani d . . . 1 . .
F F25C 0.29845(18) 0.26526(10) 0.51908(14) 0.0374(5) Uani d . . . 1 . .
F F26C 0.26613(16) 0.35342(9) 0.37282(12) 0.0270(4) Uani d . . . 1 . .
F F32C 0.28304(18) 0.37652(11) 0.16551(12) 0.0329(4) Uani d . . . 1 . .
F F33C 0.03927(18) 0.42794(12) 0.07937(13) 0.0411(5) Uani d . . . 1 . .
F F34C -0.06077(17) 0.55005(12) 0.14678(14) 0.0415(5) Uani d . . . 1 . .
F F35C 0.09499(19) 0.62175(11) 0.30017(16) 0.0427(5) Uani d . . . 1 . .
F F36C 0.34210(16) 0.57351(10) 0.38430(12) 0.0293(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A C11A . 1.142(4) ?
N1A B1A . 1.607(4) ?
B1A C3A . 1.604(4) ?
B1A C31A . 1.631(4) ?
B1A C21A . 1.638(4) ?
C1A C2A . 1.511(4) ?
C1A C7B . 1.521(4) ?
C1A C8A . 1.541(4) ?
C1A H1A . 1.0 ?
C2A C3A . 1.348(4) ?
C2A H2A . 0.95 ?
C3A C3B . 1.483(4) ?
C4A C5A . 1.394(4) ?
C4A C3B . 1.396(4) ?
C4A H4A . 0.95 ?
C5A C6A . 1.384(4) ?
C5A H5A . 0.95 ?
C6A C7A . 1.395(4) ?
C6A H6A . 0.95 ?
C7A C7B . 1.380(4) ?
C7A H7A . 0.95 ?
C8A C10A . 1.521(5) ?
C8A C9A . 1.523(5) ?
C8A H8A . 1.0 ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C9A H9A3 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C11A C12A . 1.471(4) ?
C12A C13A . 1.529(5) ?
C12A C14A . 1.534(4) ?
C12A C15A . 1.535(4) ?
C13A H13A . 0.98 ?
C13A H13B . 0.98 ?
C13A H13C . 0.98 ?
C14A H14A . 0.98 ?
C14A H14B . 0.98 ?
C14A H14C . 0.98 ?
C15A H15A . 0.98 ?
C15A H15B . 0.98 ?
C15A H15C . 0.98 ?
C21A C22A . 1.382(4) ?
C21A C26A . 1.393(4) ?
C22A F22A . 1.357(3) ?
C22A C23A . 1.380(4) ?
C23A F23A . 1.344(4) ?
C23A C24A . 1.382(5) ?
C24A F24A . 1.341(3) ?
C24A C25A . 1.367(5) ?
C25A F25A . 1.346(3) ?
C25A C26A . 1.385(4) ?
C26A F26A . 1.348(4) ?
C31A C36A . 1.381(4) ?
C31A C32A . 1.395(4) ?
C32A F32A . 1.350(3) ?
C32A C33A . 1.377(4) ?
C33A F33A . 1.351(3) ?
C33A C34A . 1.372(5) ?
C34A F34A . 1.339(3) ?
C34A C35A . 1.384(5) ?
C35A F35A . 1.341(4) ?
C35A C36A . 1.379(4) ?
C36A F36A . 1.355(3) ?
C3B C7B . 1.396(4) ?
N1C C11C . 1.141(4) ?
N1C B1C . 1.603(4) ?
B1C C3C . 1.608(4) ?
B1C C21C . 1.632(4) ?
B1C C31C . 1.636(4) ?
C1C C2C . 1.511(4) ?
C1C C7D . 1.513(4) ?
C1C C8C . 1.555(4) ?
C1C H1C . 1.0 ?
C2C C3C . 1.352(4) ?
C2C H2C . 0.95 ?
C3C C3D . 1.485(4) ?
C4C C5C . 1.391(4) ?
C4C C3D . 1.398(4) ?
C4C H4C . 0.95 ?
C5C C6C . 1.378(4) ?
C5C H5C . 0.95 ?
C6C C7C . 1.394(4) ?
C6C H6C . 0.95 ?
C7C C7D . 1.388(4) ?
C7C H7C . 0.95 ?
C8C C9C . 1.511(4) ?
C8C C10C . 1.524(4) ?
C8C H8C . 1.0 ?
C9C H9C1 . 0.98 ?
C9C H9C2 . 0.98 ?
C9C H9C3 . 0.98 ?
C10C H10D . 0.98 ?
C10C H10E . 0.98 ?
C10C H10F . 0.98 ?
C11C C12C . 1.471(4) ?
C12C C13C . 1.519(4) ?
C12C C15C . 1.523(5) ?
C12C C14C . 1.529(5) ?
C13C H13D . 0.98 ?
C13C H13E . 0.98 ?
C13C H13F . 0.98 ?
C14C H14D . 0.98 ?
C14C H14E . 0.98 ?
C14C H14F . 0.98 ?
C15C H15D . 0.98 ?
C15C H15E . 0.98 ?
C15C H15F . 0.98 ?
C21C C26C . 1.383(4) ?
C21C C22C . 1.393(4) ?
C22C F22C . 1.355(3) ?
C22C C23C . 1.384(4) ?
C23C F23C . 1.353(3) ?
C23C C24C . 1.368(4) ?
C24C F24C . 1.338(3) ?
C24C C25C . 1.379(4) ?
C25C F25C . 1.342(3) ?
C25C C26C . 1.376(4) ?
C26C F26C . 1.360(3) ?
C31C C32C . 1.384(4) ?
C31C C36C . 1.385(4) ?
C32C F32C . 1.352(4) ?
C32C C33C . 1.384(4) ?
C33C F33C . 1.340(4) ?
C33C C34C . 1.377(5) ?
C34C F34C . 1.341(3) ?
C34C C35C . 1.378(5) ?
C35C F35C . 1.343(4) ?
C35C C36C . 1.380(4) ?
C36C F36C . 1.352(3) ?
C3D C7D . 1.402(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11A N1A B1A . . 170.4(3) ?
C3A B1A N1A . . 102.0(2) ?
C3A B1A C31A . . 113.3(2) ?
N1A B1A C31A . . 106.7(2) ?
C3A B1A C21A . . 113.6(2) ?
N1A B1A C21A . . 105.1(2) ?
C31A B1A C21A . . 114.6(2) ?
C2A C1A C7B . . 101.3(2) ?
C2A C1A C8A . . 114.7(2) ?
C7B C1A C8A . . 113.5(2) ?
C2A C1A H1A . . 109.0 ?
C7B C1A H1A . . 109.0 ?
C8A C1A H1A . . 109.0 ?
C3A C2A C1A . . 113.0(2) ?
C3A C2A H2A . . 123.5 ?
C1A C2A H2A . . 123.5 ?
C2A C3A C3B . . 107.3(2) ?
C2A C3A B1A . . 128.3(3) ?
C3B C3A B1A . . 124.4(2) ?
C5A C4A C3B . . 118.7(3) ?
C5A C4A H4A . . 120.7 ?
C3B C4A H4A . . 120.7 ?
C6A C5A C4A . . 121.0(3) ?
C6A C5A H5A . . 119.5 ?
C4A C5A H5A . . 119.5 ?
C5A C6A C7A . . 120.5(3) ?
C5A C6A H6A . . 119.8 ?
C7A C6A H6A . . 119.8 ?
C7B C7A C6A . . 118.7(3) ?
C7B C7A H7A . . 120.7 ?
C6A C7A H7A . . 120.7 ?
C10A C8A C9A . . 111.5(3) ?
C10A C8A C1A . . 111.7(3) ?
C9A C8A C1A . . 110.5(3) ?
C10A C8A H8A . . 107.7 ?
C9A C8A H8A . . 107.7 ?
C1A C8A H8A . . 107.7 ?
C8A C9A H9A1 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 109.5 ?
C8A C9A H9A3 . . 109.5 ?
H9A1 C9A H9A3 . . 109.5 ?
H9A2 C9A H9A3 . . 109.5 ?
C8A C10A H10A . . 109.5 ?
C8A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
C8A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
N1A C11A C12A . . 179.2(3) ?
C11A C12A C13A . . 108.5(3) ?
C11A C12A C14A . . 107.5(2) ?
C13A C12A C14A . . 111.2(3) ?
C11A C12A C15A . . 107.3(2) ?
C13A C12A C15A . . 111.2(3) ?
C14A C12A C15A . . 110.9(3) ?
C12A C13A H13A . . 109.5 ?
C12A C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
C12A C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C12A C14A H14A . . 109.5 ?
C12A C14A H14B . . 109.5 ?
H14A C14A H14B . . 109.5 ?
C12A C14A H14C . . 109.5 ?
H14A C14A H14C . . 109.5 ?
H14B C14A H14C . . 109.5 ?
C12A C15A H15A . . 109.5 ?
C12A C15A H15B . . 109.5 ?
H15A C15A H15B . . 109.5 ?
C12A C15A H15C . . 109.5 ?
H15A C15A H15C . . 109.5 ?
H15B C15A H15C . . 109.5 ?
C22A C21A C26A . . 114.1(3) ?
C22A C21A B1A . . 123.1(2) ?
C26A C21A B1A . . 122.8(3) ?
F22A C22A C23A . . 115.9(3) ?
F22A C22A C21A . . 119.7(2) ?
C23A C22A C21A . . 124.4(3) ?
F23A C23A C22A . . 121.4(3) ?
F23A C23A C24A . . 119.6(3) ?
C22A C23A C24A . . 119.0(3) ?
F24A C24A C25A . . 120.9(3) ?
F24A C24A C23A . . 119.8(3) ?
C25A C24A C23A . . 119.3(3) ?
F25A C25A C24A . . 120.1(3) ?
F25A C25A C26A . . 119.9(3) ?
C24A C25A C26A . . 119.9(3) ?
F26A C26A C25A . . 116.2(3) ?
F26A C26A C21A . . 120.5(3) ?
C25A C26A C21A . . 123.3(3) ?
C36A C31A C32A . . 113.7(3) ?
C36A C31A B1A . . 125.2(3) ?
C32A C31A B1A . . 120.9(3) ?
F32A C32A C33A . . 116.3(3) ?
F32A C32A C31A . . 119.8(2) ?
C33A C32A C31A . . 123.9(3) ?
F33A C33A C34A . . 119.3(3) ?
F33A C33A C32A . . 120.8(3) ?
C34A C33A C32A . . 119.8(3) ?
F34A C34A C33A . . 120.8(3) ?
F34A C34A C35A . . 120.4(3) ?
C33A C34A C35A . . 118.8(3) ?
F35A C35A C36A . . 121.0(3) ?
F35A C35A C34A . . 119.6(3) ?
C36A C35A C34A . . 119.4(3) ?
F36A C36A C35A . . 115.0(3) ?
F36A C36A C31A . . 120.7(3) ?
C35A C36A C31A . . 124.3(3) ?
C7B C3B C4A . . 119.8(3) ?
C7B C3B C3A . . 109.3(2) ?
C4A C3B C3A . . 130.8(3) ?
C7A C7B C3B . . 121.3(3) ?
C7A C7B C1A . . 129.5(3) ?
C3B C7B C1A . . 109.1(2) ?
C11C N1C B1C . . 168.7(3) ?
N1C B1C C3C . . 101.4(2) ?
N1C B1C C21C . . 108.0(2) ?
C3C B1C C21C . . 112.4(2) ?
N1C B1C C31C . . 104.6(2) ?
C3C B1C C31C . . 115.4(2) ?
C21C B1C C31C . . 113.7(2) ?
C2C C1C C7D . . 101.2(2) ?
C2C C1C C8C . . 113.2(2) ?
C7D C1C C8C . . 112.5(2) ?
C2C C1C H1C . . 109.9 ?
C7D C1C H1C . . 109.9 ?
C8C C1C H1C . . 109.9 ?
C3C C2C C1C . . 113.3(2) ?
C3C C2C H2C . . 123.4 ?
C1C C2C H2C . . 123.4 ?
C2C C3C C3D . . 106.9(2) ?
C2C C3C B1C . . 128.1(3) ?
C3D C3C B1C . . 124.5(2) ?
C5C C4C C3D . . 118.6(3) ?
C5C C4C H4C . . 120.7 ?
C3D C4C H4C . . 120.7 ?
C6C C5C C4C . . 120.9(3) ?
C6C C5C H5C . . 119.5 ?
C4C C5C H5C . . 119.5 ?
C5C C6C C7C . . 121.2(3) ?
C5C C6C H6C . . 119.4 ?
C7C C6C H6C . . 119.4 ?
C7D C7C C6C . . 118.4(3) ?
C7D C7C H7C . . 120.8 ?
C6C C7C H7C . . 120.8 ?
C9C C8C C10C . . 111.0(3) ?
C9C C8C C1C . . 111.6(3) ?
C10C C8C C1C . . 111.7(2) ?
C9C C8C H8C . . 107.5 ?
C10C C8C H8C . . 107.5 ?
C1C C8C H8C . . 107.5 ?
C8C C9C H9C1 . . 109.5 ?
C8C C9C H9C2 . . 109.5 ?
H9C1 C9C H9C2 . . 109.5 ?
C8C C9C H9C3 . . 109.5 ?
H9C1 C9C H9C3 . . 109.5 ?
H9C2 C9C H9C3 . . 109.5 ?
C8C C10C H10D . . 109.5 ?
C8C C10C H10E . . 109.5 ?
H10D C10C H10E . . 109.5 ?
C8C C10C H10F . . 109.5 ?
H10D C10C H10F . . 109.5 ?
H10E C10C H10F . . 109.5 ?
N1C C11C C12C . . 177.1(3) ?
C11C C12C C13C . . 108.7(2) ?
C11C C12C C15C . . 108.1(3) ?
C13C C12C C15C . . 111.4(3) ?
C11C C12C C14C . . 106.4(2) ?
C13C C12C C14C . . 110.9(3) ?
C15C C12C C14C . . 111.1(3) ?
C12C C13C H13D . . 109.5 ?
C12C C13C H13E . . 109.5 ?
H13D C13C H13E . . 109.5 ?
C12C C13C H13F . . 109.5 ?
H13D C13C H13F . . 109.5 ?
H13E C13C H13F . . 109.5 ?
C12C C14C H14D . . 109.5 ?
C12C C14C H14E . . 109.5 ?
H14D C14C H14E . . 109.5 ?
C12C C14C H14F . . 109.5 ?
H14D C14C H14F . . 109.5 ?
H14E C14C H14F . . 109.5 ?
C12C C15C H15D . . 109.5 ?
C12C C15C H15E . . 109.5 ?
H15D C15C H15E . . 109.5 ?
C12C C15C H15F . . 109.5 ?
H15D C15C H15F . . 109.5 ?
H15E C15C H15F . . 109.5 ?
C26C C21C C22C . . 113.4(3) ?
C26C C21C B1C . . 124.4(2) ?
C22C C21C B1C . . 122.1(2) ?
F22C C22C C23C . . 115.9(2) ?
F22C C22C C21C . . 120.2(2) ?
C23C C22C C21C . . 123.9(3) ?
F23C C23C C24C . . 120.2(3) ?
F23C C23C C22C . . 120.2(3) ?
C24C C23C C22C . . 119.6(3) ?
F24C C24C C23C . . 120.4(3) ?
F24C C24C C25C . . 120.4(3) ?
C23C C24C C25C . . 119.2(3) ?
F25C C25C C26C . . 121.0(3) ?
F25C C25C C24C . . 119.9(3) ?
C26C C25C C24C . . 119.2(3) ?
F26C C26C C25C . . 115.1(3) ?
F26C C26C C21C . . 120.2(3) ?
C25C C26C C21C . . 124.7(3) ?
C32C C31C C36C . . 114.0(3) ?
C32C C31C B1C . . 122.3(3) ?
C36C C31C B1C . . 123.7(2) ?
F32C C32C C31C . . 120.1(3) ?
F32C C32C C33C . . 115.6(3) ?
C31C C32C C33C . . 124.2(3) ?
F33C C33C C34C . . 120.3(3) ?
F33C C33C C32C . . 120.7(3) ?
C34C C33C C32C . . 119.0(3) ?
F34C C34C C33C . . 120.4(3) ?
F34C C34C C35C . . 120.3(3) ?
C33C C34C C35C . . 119.3(3) ?
F35C C35C C34C . . 120.0(3) ?
F35C C35C C36C . . 120.7(3) ?
C34C C35C C36C . . 119.4(3) ?
F36C C36C C35C . . 116.0(3) ?
F36C C36C C31C . . 120.0(2) ?
C35C C36C C31C . . 124.0(3) ?
C4C C3D C7D . . 120.0(3) ?
C4C C3D C3C . . 130.9(3) ?
C7D C3D C3C . . 109.1(2) ?
C7C C7D C3D . . 120.9(3) ?
C7C C7D C1C . . 129.6(3) ?
C3D C7D C1C . . 109.5(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7B C1A C2A C3A . . . . -0.6(3) ?
C8A C1A C2A C3A . . . . -123.3(3) ?
C1A C2A C3A C3B . . . . -0.1(3) ?
C1A C2A C3A B1A . . . . 176.0(3) ?
N1A B1A C3A C2A . . . . -119.5(3) ?
C31A B1A C3A C2A . . . . -5.2(4) ?
C21A B1A C3A C2A . . . . 127.9(3) ?
N1A B1A C3A C3B . . . . 56.0(3) ?
C31A B1A C3A C3B . . . . 170.3(2) ?
C21A B1A C3A C3B . . . . -56.6(3) ?
C3B C4A C5A C6A . . . . 0.5(4) ?
C4A C5A C6A C7A . . . . -1.3(4) ?
C5A C6A C7A C7B . . . . 0.9(4) ?
C2A C1A C8A C10A . . . . 48.6(4) ?
C7B C1A C8A C10A . . . . -67.2(3) ?
C2A C1A C8A C9A . . . . -76.0(4) ?
C7B C1A C8A C9A . . . . 168.2(3) ?
C3A B1A C21A C22A . . . . 149.9(3) ?
N1A B1A C21A C22A . . . . 39.3(4) ?
C31A B1A C21A C22A . . . . -77.6(3) ?
C3A B1A C21A C26A . . . . -30.4(4) ?
N1A B1A C21A C26A . . . . -141.1(3) ?
C31A B1A C21A C26A . . . . 102.0(3) ?
C26A C21A C22A F22A . . . . -178.5(2) ?
B1A C21A C22A F22A . . . . 1.2(4) ?
C26A C21A C22A C23A . . . . 0.3(4) ?
B1A C21A C22A C23A . . . . 180.0(3) ?
F22A C22A C23A F23A . . . . -0.5(4) ?
C21A C22A C23A F23A . . . . -179.3(3) ?
F22A C22A C23A C24A . . . . 178.9(3) ?
C21A C22A C23A C24A . . . . 0.1(5) ?
F23A C23A C24A F24A . . . . 0.1(4) ?
C22A C23A C24A F24A . . . . -179.2(3) ?
F23A C23A C24A C25A . . . . 179.4(3) ?
C22A C23A C24A C25A . . . . 0.0(5) ?
F24A C24A C25A F25A . . . . -0.4(4) ?
C23A C24A C25A F25A . . . . -179.6(3) ?
F24A C24A C25A C26A . . . . 178.8(3) ?
C23A C24A C25A C26A . . . . -0.4(5) ?
F25A C25A C26A F26A . . . . 1.8(4) ?
C24A C25A C26A F26A . . . . -177.5(3) ?
F25A C25A C26A C21A . . . . 180.0(3) ?
C24A C25A C26A C21A . . . . 0.8(5) ?
C22A C21A C26A F26A . . . . 177.5(3) ?
B1A C21A C26A F26A . . . . -2.3(4) ?
C22A C21A C26A C25A . . . . -0.7(4) ?
B1A C21A C26A C25A . . . . 179.6(3) ?
C3A B1A C31A C36A . . . . 113.0(3) ?
N1A B1A C31A C36A . . . . -135.6(3) ?
C21A B1A C31A C36A . . . . -19.6(4) ?
C3A B1A C31A C32A . . . . -61.8(3) ?
N1A B1A C31A C32A . . . . 49.6(3) ?
C21A B1A C31A C32A . . . . 165.6(3) ?
C36A C31A C32A F32A . . . . 179.4(3) ?
B1A C31A C32A F32A . . . . -5.2(4) ?
C36A C31A C32A C33A . . . . -1.1(4) ?
B1A C31A C32A C33A . . . . 174.3(3) ?
F32A C32A C33A F33A . . . . 0.0(4) ?
C31A C32A C33A F33A . . . . -179.6(3) ?
F32A C32A C33A C34A . . . . -179.3(3) ?
C31A C32A C33A C34A . . . . 1.1(5) ?
F33A C33A C34A F34A . . . . -0.1(4) ?
C32A C33A C34A F34A . . . . 179.2(3) ?
F33A C33A C34A C35A . . . . -179.2(3) ?
C32A C33A C34A C35A . . . . 0.1(5) ?
F34A C34A C35A F35A . . . . -0.4(4) ?
C33A C34A C35A F35A . . . . 178.7(3) ?
F34A C34A C35A C36A . . . . 179.6(3) ?
C33A C34A C35A C36A . . . . -1.3(4) ?
F35A C35A C36A F36A . . . . 2.3(4) ?
C34A C35A C36A F36A . . . . -177.7(3) ?
F35A C35A C36A C31A . . . . -178.7(3) ?
C34A C35A C36A C31A . . . . 1.3(5) ?
C32A C31A C36A F36A . . . . 178.8(2) ?
B1A C31A C36A F36A . . . . 3.6(4) ?
C32A C31A C36A C35A . . . . -0.1(4) ?
B1A C31A C36A C35A . . . . -175.3(3) ?
C5A C4A C3B C7B . . . . 0.7(4) ?
C5A C4A C3B C3A . . . . -178.7(3) ?
C2A C3A C3B C7B . . . . 0.9(3) ?
B1A C3A C3B C7B . . . . -175.4(2) ?
C2A C3A C3B C4A . . . . -179.7(3) ?
B1A C3A C3B C4A . . . . 4.1(4) ?
C6A C7A C7B C3B . . . . 0.2(4) ?
C6A C7A C7B C1A . . . . 179.9(3) ?
C4A C3B C7B C7A . . . . -1.1(4) ?
C3A C3B C7B C7A . . . . 178.5(2) ?
C4A C3B C7B C1A . . . . 179.2(2) ?
C3A C3B C7B C1A . . . . -1.3(3) ?
C2A C1A C7B C7A . . . . -178.6(3) ?
C8A C1A C7B C7A . . . . -55.0(4) ?
C2A C1A C7B C3B . . . . 1.2(3) ?
C8A C1A C7B C3B . . . . 124.7(3) ?
C11C N1C B1C C3C . . . . 29.0(14) ?
C11C N1C B1C C21C . . . . 147.3(13) ?
C11C N1C B1C C31C . . . . -91.3(14) ?
C7D C1C C2C C3C . . . . -1.7(3) ?
C8C C1C C2C C3C . . . . 119.0(3) ?
C1C C2C C3C C3D . . . . 1.2(3) ?
C1C C2C C3C B1C . . . . -170.4(2) ?
N1C B1C C3C C2C . . . . 111.3(3) ?
C21C B1C C3C C2C . . . . -3.7(4) ?
C31C B1C C3C C2C . . . . -136.3(3) ?
N1C B1C C3C C3D . . . . -58.9(3) ?
C21C B1C C3C C3D . . . . -174.0(2) ?
C31C B1C C3C C3D . . . . 53.4(4) ?
C3D C4C C5C C6C . . . . 0.1(4) ?
C4C C5C C6C C7C . . . . 1.0(5) ?
C5C C6C C7C C7D . . . . -1.1(4) ?
C2C C1C C8C C9C . . . . 72.5(3) ?
C7D C1C C8C C9C . . . . -173.4(3) ?
C2C C1C C8C C10C . . . . -52.3(3) ?
C7D C1C C8C C10C . . . . 61.7(3) ?
N1C B1C C21C C26C . . . . 143.5(3) ?
C3C B1C C21C C26C . . . . -105.5(3) ?
C31C B1C C21C C26C . . . . 27.9(4) ?
N1C B1C C21C C22C . . . . -41.2(4) ?
C3C B1C C21C C22C . . . . 69.8(3) ?
C31C B1C C21C C22C . . . . -156.8(3) ?
C26C C21C C22C F22C . . . . 179.5(2) ?
B1C C21C C22C F22C . . . . 3.8(4) ?
C26C C21C C22C C23C . . . . -0.5(4) ?
B1C C21C C22C C23C . . . . -176.2(3) ?
F22C C22C C23C F23C . . . . 2.0(4) ?
C21C C22C C23C F23C . . . . -178.0(3) ?
F22C C22C C23C C24C . . . . -179.2(3) ?
C21C C22C C23C C24C . . . . 0.8(5) ?
F23C C23C C24C F24C . . . . 0.4(4) ?
C22C C23C C24C F24C . . . . -178.4(3) ?
F23C C23C C24C C25C . . . . 178.6(3) ?
C22C C23C C24C C25C . . . . -0.2(4) ?
F24C C24C C25C F25C . . . . -1.6(4) ?
C23C C24C C25C F25C . . . . -179.8(3) ?
F24C C24C C25C C26C . . . . 177.6(3) ?
C23C C24C C25C C26C . . . . -0.6(5) ?
F25C C25C C26C F26C . . . . -0.6(4) ?
C24C C25C C26C F26C . . . . -179.8(3) ?
F25C C25C C26C C21C . . . . -179.9(3) ?
C24C C25C C26C C21C . . . . 0.8(5) ?
C22C C21C C26C F26C . . . . -179.7(2) ?
B1C C21C C26C F26C . . . . -4.1(4) ?
C22C C21C C26C C25C . . . . -0.3(4) ?
B1C C21C C26C C25C . . . . 175.3(3) ?
N1C B1C C31C C32C . . . . 142.4(3) ?
C3C B1C C31C C32C . . . . 32.0(4) ?
C21C B1C C31C C32C . . . . -100.0(3) ?
N1C B1C C31C C36C . . . . -37.5(4) ?
C3C B1C C31C C36C . . . . -147.9(3) ?
C21C B1C C31C C36C . . . . 80.1(3) ?
C36C C31C C32C F32C . . . . -176.0(2) ?
B1C C31C C32C F32C . . . . 4.1(4) ?
C36C C31C C32C C33C . . . . 1.2(4) ?
B1C C31C C32C C33C . . . . -178.7(3) ?
F32C C32C C33C F33C . . . . -3.3(4) ?
C31C C32C C33C F33C . . . . 179.5(3) ?
F32C C32C C33C C34C . . . . 176.3(3) ?
C31C C32C C33C C34C . . . . -0.9(5) ?
F33C C33C C34C F34C . . . . 0.3(5) ?
C32C C33C C34C F34C . . . . -179.3(3) ?
F33C C33C C34C C35C . . . . 179.8(3) ?
C32C C33C C34C C35C . . . . 0.2(5) ?
F34C C34C C35C F35C . . . . 0.0(5) ?
C33C C34C C35C F35C . . . . -179.4(3) ?
F34C C34C C35C C36C . . . . 179.7(3) ?
C33C C34C C35C C36C . . . . 0.2(5) ?
F35C C35C C36C F36C . . . . 0.5(4) ?
C34C C35C C36C F36C . . . . -179.2(3) ?
F35C C35C C36C C31C . . . . 179.7(3) ?
C34C C35C C36C C31C . . . . 0.1(5) ?
C32C C31C C36C F36C . . . . 178.5(2) ?
B1C C31C C36C F36C . . . . -1.6(4) ?
C32C C31C C36C C35C . . . . -0.8(4) ?
B1C C31C C36C C35C . . . . 179.1(3) ?
C5C C4C C3D C7D . . . . -0.9(4) ?
C5C C4C C3D C3C . . . . 177.3(3) ?
C2C C3C C3D C4C . . . . -178.5(3) ?
B1C C3C C3D C4C . . . . -6.5(4) ?
C2C C3C C3D C7D . . . . -0.2(3) ?
B1C C3C C3D C7D . . . . 171.8(2) ?
C6C C7C C7D C3D . . . . 0.2(4) ?
C6C C7C C7D C1C . . . . -175.9(3) ?
C4C C3D C7D C7C . . . . 0.8(4) ?
C3C C3D C7D C7C . . . . -177.8(3) ?
C4C C3D C7D C1C . . . . 177.7(2) ?
C3C C3D C7D C1C . . . . -0.9(3) ?
C2C C1C C7D C7C . . . . 178.0(3) ?
C8C C1C C7D C7C . . . . 56.9(4) ?
C2C C1C C7D C3D . . . . 1.5(3) ?
C8C C1C C7D C3D . . . . -119.6(3) ?

####################################################################### 
# 
# 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_erk7801
_database_code_depnum_ccdc_archive 'CCDC 1427494'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 B F10 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         702.43

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5937(4)
_cell_length_b                   15.5767(5)
_cell_length_c                   15.1672(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.2890(10)
_cell_angle_gamma                90
_cell_volume                     3254.29(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      4.1943
_cell_measurement_theta_max      68.2307
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.133
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440

_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            48107
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         68.31
_diffrn_reflns_theta_full        68.31
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             5954
_reflns_number_gt                5280
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1111
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         5954
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+2.1543P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.67326(13) 0.68700(12) 0.30016(12) 0.0234(4) Uani d . . . 1 . .
N N1 0.60607(9) 0.63892(8) 0.34932(9) 0.0211(3) Uani d . . . 1 . .
C C1 0.42708(13) 0.74207(12) 0.17702(14) 0.0369(4) Uani d . . . 1 . .
C C2 0.50899(12) 0.71632(11) 0.16257(12) 0.0296(4) Uani d . . . 1 . .
H H2 0.5103 0.6764 0.1156 0.035 Uiso calc U . R 1 . .
N N2 0.37526(10) 0.54626(9) 0.42695(10) 0.0275(3) Uani d . . . 1 . .
C C3 0.59860(12) 0.75799(11) 0.22946(11) 0.0253(3) Uani d . . . 1 . .
H H3 0.6339 0.7906 0.1938 0.03 Uiso calc U . R 1 . .
C C3A 0.55471(12) 0.81944(11) 0.28071(12) 0.0276(4) Uani d . . . 1 . .
C C4 0.59725(14) 0.87959(11) 0.34895(12) 0.0325(4) Uani d . . . 1 . .
H H4 0.6651 0.8901 0.3674 0.039 Uiso calc U . R 1 . .
C C5 0.53967(15) 0.92496(12) 0.39078(13) 0.0380(4) Uani d . . . 1 . .
H H5 0.5686 0.9656 0.4386 0.046 Uiso calc U . R 1 . .
C C6 0.44023(15) 0.91054(13) 0.36231(14) 0.0401(5) Uani d . . . 1 . .
H H6 0.4019 0.9412 0.3916 0.048 Uiso calc U . R 1 . .
C C7 0.39611(14) 0.85271(12) 0.29239(15) 0.0388(4) Uani d . . . 1 . .
H H7 0.3278 0.8444 0.2725 0.047 Uiso calc U . R 1 . .
C C7A 0.45318(13) 0.80663(11) 0.25130(13) 0.0331(4) Uani d . . . 1 . .
C C8 0.32405(14) 0.71347(14) 0.12454(16) 0.0452(5) Uani d . . . 1 . .
H H8 0.2835 0.7664 0.1059 0.054 Uiso calc U . R 1 . .
C C9 0.31451(18) 0.66399(16) 0.03597(18) 0.0595(6) Uani d . . . 1 . .
H H9A 0.2466 0.6475 0.0056 0.089 Uiso calc U . R 1 . .
H H9B 0.3358 0.7002 -0.0064 0.089 Uiso calc U . R 1 . .
H H9C 0.355 0.6123 0.0515 0.089 Uiso calc U . R 1 . .
C C10 0.28418(17) 0.66237(18) 0.1892(2) 0.0655(7) Uani d . . . 1 . .
H H10A 0.2913 0.6959 0.2458 0.098 Uiso calc U . R 1 . .
H H10B 0.2153 0.6499 0.1573 0.098 Uiso calc U . R 1 . .
H H10C 0.3202 0.6084 0.2063 0.098 Uiso calc U . R 1 . .
C C11 0.57859(11) 0.67797(10) 0.41688(11) 0.0231(3) Uani d . . . 1 . .
H H11 0.6123 0.7284 0.4451 0.028 Uiso calc U . R 1 . .
C C12 0.50542(11) 0.64887(10) 0.44637(11) 0.0239(3) Uani d . . . 1 . .
H H12 0.49 0.6785 0.4944 0.029 Uiso calc U . R 1 . .
C C13 0.45246(11) 0.57463(10) 0.40561(11) 0.0229(3) Uani d . . . 1 . .
C C14 0.48461(11) 0.53217(10) 0.33879(11) 0.0250(3) Uani d . . . 1 . .
H H14 0.4552 0.4797 0.312 0.03 Uiso calc U . R 1 . .
C C15 0.55770(11) 0.56630(10) 0.31264(11) 0.0238(3) Uani d . . . 1 . .
H H15 0.5758 0.5373 0.2658 0.029 Uiso calc U . R 1 . .
C C16 0.33840(14) 0.59404(13) 0.49083(14) 0.0356(4) Uani d . . . 1 . .
H H16A 0.392 0.6069 0.5482 0.053 Uiso calc U . R 1 . .
H H16B 0.2895 0.5595 0.506 0.053 Uiso calc U . R 1 . .
H H16C 0.3089 0.6478 0.4612 0.053 Uiso calc U . R 1 . .
C C17 0.31677(13) 0.47543(12) 0.37462(13) 0.0327(4) Uani d . . . 1 . .
H H17A 0.2949 0.4889 0.3078 0.049 Uiso calc U . R 1 . .
H H17B 0.2602 0.467 0.3949 0.049 Uiso calc U . R 1 . .
H H17C 0.3559 0.4229 0.3861 0.049 Uiso calc U . R 1 . .
C C21 0.76945(11) 0.73157(11) 0.37703(11) 0.0248(3) Uani d . . . 1 . .
C C22 0.82351(12) 0.79181(12) 0.34760(12) 0.0300(4) Uani d . . . 1 . .
F F22 0.79531(8) 0.81672(8) 0.25701(7) 0.0398(3) Uani d . . . 1 . .
C C23 0.90810(13) 0.82915(13) 0.40466(14) 0.0367(4) Uani d . . . 1 . .
F F23 0.95530(9) 0.88713(9) 0.37054(9) 0.0538(3) Uani d . . . 1 . .
C C24 0.94550(13) 0.80432(14) 0.49670(14) 0.0395(5) Uani d . . . 1 . .
F F24 1.02940(9) 0.83797(10) 0.55263(9) 0.0584(4) Uani d . . . 1 . .
C C25 0.89712(13) 0.74377(14) 0.52983(12) 0.0361(4) Uani d . . . 1 . .
F F25 0.93313(8) 0.71756(9) 0.61924(7) 0.0518(3) Uani d . . . 1 . .
C C26 0.81174(12) 0.70905(11) 0.47060(12) 0.0286(4) Uani d . . . 1 . .
F F26 0.77062(7) 0.64968(7) 0.51070(7) 0.0348(2) Uani d . . . 1 . .
C C31 0.71993(11) 0.61585(11) 0.24571(11) 0.0241(3) Uani d . . . 1 . .
C C32 0.72675(12) 0.62403(11) 0.15670(12) 0.0279(4) Uani d . . . 1 . .
F F32 0.68635(8) 0.69130(7) 0.10141(7) 0.0367(3) Uani d . . . 1 . .
C C33 0.77476(12) 0.56580(13) 0.11814(12) 0.0313(4) Uani d . . . 1 . .
F F33 0.77905(8) 0.57831(8) 0.03185(7) 0.0431(3) Uani d . . . 1 . .
C C34 0.81901(12) 0.49503(12) 0.16793(13) 0.0311(4) Uani d . . . 1 . .
F F34 0.86592(8) 0.43872(8) 0.13175(8) 0.0437(3) Uani d . . . 1 . .
C C35 0.81493(12) 0.48332(11) 0.25659(12) 0.0290(4) Uani d . . . 1 . .
F F35 0.85674(8) 0.41392(7) 0.30633(8) 0.0382(3) Uani d . . . 1 . .
C C36 0.76765(11) 0.54311(11) 0.29277(11) 0.0255(3) Uani d . . . 1 . .
F F36 0.76911(7) 0.52813(7) 0.38113(7) 0.0316(2) Uani d . . . 1 . .
C C41 0.07532(18) 0.6639(2) 0.29823(18) 0.0616(7) Uani d . . . 1 . .
H H41 0.0779 0.7087 0.2566 0.074 Uiso calc U . R 1 . .
C C42 0.08356(17) 0.68347(19) 0.39047(19) 0.0608(7) Uani d . . . 1 . .
H H42 0.0929 0.7411 0.4123 0.073 Uiso calc U . R 1 . .
C C43 0.07787(16) 0.6171(2) 0.44982(17) 0.0585(7) Uani d . . . 1 . .
H H43 0.0825 0.6292 0.5125 0.07 Uiso calc U . R 1 . .
C C44 0.06557(14) 0.53372(18) 0.41765(16) 0.0520(6) Uani d . . . 1 . .
H H44 0.0619 0.4885 0.4584 0.062 Uiso calc U . R 1 . .
C C45 0.05852(15) 0.51552(18) 0.32665(16) 0.0534(6) Uani d . . . 1 . .
H H45 0.0502 0.4579 0.305 0.064 Uiso calc U . R 1 . .
C C46 0.06351(17) 0.58032(19) 0.26729(17) 0.0578(6) Uani d . . . 1 . .
H H46 0.0588 0.5675 0.2047 0.069 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.600(2) ?
B1 C21 . 1.652(2) ?
B1 C31 . 1.657(2) ?
B1 C3 . 1.670(2) ?
N1 C15 . 1.352(2) ?
N1 C11 . 1.361(2) ?
C1 C2 . 1.346(3) ?
C1 C7A . 1.464(3) ?
C1 C8 . 1.517(3) ?
C2 C3 . 1.511(2) ?
C2 H2 . 0.95 ?
N2 C13 . 1.345(2) ?
N2 C16 . 1.458(2) ?
N2 C17 . 1.459(2) ?
C3 C3A . 1.503(2) ?
C3 H3 . 1.0 ?
C3A C4 . 1.382(3) ?
C3A C7A . 1.413(2) ?
C4 C5 . 1.400(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.389(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.378(3) ?
C6 H6 . 0.95 ?
C7 C7A . 1.393(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.515(3) ?
C8 C10 . 1.520(3) ?
C8 H8 . 1.0 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.364(2) ?
C11 H11 . 0.95 ?
C12 C13 . 1.415(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.414(2) ?
C14 C15 . 1.363(2) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C21 C22 . 1.391(2) ?
C21 C26 . 1.393(2) ?
C22 F22 . 1.354(2) ?
C22 C23 . 1.380(3) ?
C23 F23 . 1.339(2) ?
C23 C24 . 1.376(3) ?
C24 F24 . 1.344(2) ?
C24 C25 . 1.369(3) ?
C25 F25 . 1.346(2) ?
C25 C26 . 1.383(2) ?
C26 F26 . 1.351(2) ?
C31 C32 . 1.392(2) ?
C31 C36 . 1.396(2) ?
C32 F32 . 1.350(2) ?
C32 C33 . 1.388(3) ?
C33 F33 . 1.3450(19) ?
C33 C34 . 1.371(3) ?
C34 F34 . 1.337(2) ?
C34 C35 . 1.378(3) ?
C35 F35 . 1.344(2) ?
C35 C36 . 1.377(2) ?
C36 F36 . 1.3534(18) ?
C41 C46 . 1.376(4) ?
C41 C42 . 1.398(4) ?
C41 H41 . 0.95 ?
C42 C43 . 1.392(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.378(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.379(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.370(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 C21 . . 112.10(12) ?
N1 B1 C31 . . 109.58(13) ?
C21 B1 C31 . . 103.86(13) ?
N1 B1 C3 . . 103.82(12) ?
C21 B1 C3 . . 113.39(13) ?
C31 B1 C3 . . 114.29(13) ?
C15 N1 C11 . . 116.11(13) ?
C15 N1 B1 . . 121.11(13) ?
C11 N1 B1 . . 121.33(13) ?
C2 C1 C7A . . 108.12(16) ?
C2 C1 C8 . . 127.35(19) ?
C7A C1 C8 . . 124.49(18) ?
C1 C2 C3 . . 112.38(16) ?
C1 C2 H2 . . 123.8 ?
C3 C2 H2 . . 123.8 ?
C13 N2 C16 . . 120.95(15) ?
C13 N2 C17 . . 120.23(14) ?
C16 N2 C17 . . 118.00(14) ?
C3A C3 C2 . . 101.45(14) ?
C3A C3 B1 . . 112.88(13) ?
C2 C3 B1 . . 112.53(13) ?
C3A C3 H3 . . 109.9 ?
C2 C3 H3 . . 109.9 ?
B1 C3 H3 . . 109.9 ?
C4 C3A C7A . . 119.80(17) ?
C4 C3A C3 . . 131.01(16) ?
C7A C3A C3 . . 109.16(15) ?
C3A C4 C5 . . 119.55(18) ?
C3A C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 119.96(18) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C7 C6 C5 . . 121.30(18) ?
C7 C6 H6 . . 119.4 ?
C5 C6 H6 . . 119.4 ?
C6 C7 C7A . . 118.99(19) ?
C6 C7 H7 . . 120.5 ?
C7A C7 H7 . . 120.5 ?
C7 C7A C3A . . 120.36(18) ?
C7 C7A C1 . . 131.03(18) ?
C3A C7A C1 . . 108.61(16) ?
C9 C8 C1 . . 113.54(18) ?
C9 C8 C10 . . 111.3(2) ?
C1 C8 C10 . . 109.84(18) ?
C9 C8 H8 . . 107.3 ?
C1 C8 H8 . . 107.3 ?
C10 C8 H8 . . 107.3 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 123.75(15) ?
N1 C11 H11 . . 118.1 ?
C12 C11 H11 . . 118.1 ?
C11 C12 C13 . . 120.15(15) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
N2 C13 C14 . . 121.43(15) ?
N2 C13 C12 . . 122.92(15) ?
C14 C13 C12 . . 115.65(14) ?
C15 C14 C13 . . 120.21(15) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
N1 C15 C14 . . 123.99(15) ?
N1 C15 H15 . . 118.0 ?
C14 C15 H15 . . 118.0 ?
N2 C16 H16A . . 109.5 ?
N2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C17 H17A . . 109.5 ?
N2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
N2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C22 C21 C26 . . 112.93(15) ?
C22 C21 B1 . . 119.78(14) ?
C26 C21 B1 . . 126.90(15) ?
F22 C22 C23 . . 115.12(15) ?
F22 C22 C21 . . 120.29(15) ?
C23 C22 C21 . . 124.58(16) ?
F23 C23 C24 . . 119.96(17) ?
F23 C23 C22 . . 120.63(17) ?
C24 C23 C22 . . 119.38(17) ?
F24 C24 C25 . . 120.63(18) ?
F24 C24 C23 . . 120.27(18) ?
C25 C24 C23 . . 119.09(17) ?
F25 C25 C24 . . 120.11(16) ?
F25 C25 C26 . . 120.27(17) ?
C24 C25 C26 . . 119.62(17) ?
F26 C26 C25 . . 114.46(15) ?
F26 C26 C21 . . 121.19(15) ?
C25 C26 C21 . . 124.35(16) ?
C32 C31 C36 . . 112.76(15) ?
C32 C31 B1 . . 126.51(15) ?
C36 C31 B1 . . 120.37(14) ?
F32 C32 C33 . . 115.03(15) ?
F32 C32 C31 . . 121.14(15) ?
C33 C32 C31 . . 123.83(16) ?
F33 C33 C34 . . 119.18(16) ?
F33 C33 C32 . . 120.51(16) ?
C34 C33 C32 . . 120.31(15) ?
F34 C34 C33 . . 120.88(16) ?
F34 C34 C35 . . 120.46(16) ?
C33 C34 C35 . . 118.66(16) ?
F35 C35 C36 . . 120.98(15) ?
F35 C35 C34 . . 119.77(15) ?
C36 C35 C34 . . 119.25(16) ?
F36 C36 C35 . . 115.60(15) ?
F36 C36 C31 . . 119.22(14) ?
C35 C36 C31 . . 125.18(15) ?
C46 C41 C42 . . 120.5(2) ?
C46 C41 H41 . . 119.8 ?
C42 C41 H41 . . 119.8 ?
C43 C42 C41 . . 118.8(3) ?
C43 C42 H42 . . 120.6 ?
C41 C42 H42 . . 120.6 ?
C44 C43 C42 . . 120.0(2) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C43 C44 C45 . . 120.4(2) ?
C43 C44 H44 . . 119.8 ?
C45 C44 H44 . . 119.8 ?
C46 C45 C44 . . 120.2(3) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.1(2) ?
C45 C46 H46 . . 120.0 ?
C41 C46 H46 . . 120.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 B1 N1 C15 . . . . -145.51(14) ?
C31 B1 N1 C15 . . . . -30.75(19) ?
C3 B1 N1 C15 . . . . 91.74(16) ?
C21 B1 N1 C11 . . . . 48.76(19) ?
C31 B1 N1 C11 . . . . 163.52(13) ?
C3 B1 N1 C11 . . . . -74.00(16) ?
C7A C1 C2 C3 . . . . 3.0(2) ?
C8 C1 C2 C3 . . . . -179.26(18) ?
C1 C2 C3 C3A . . . . -4.98(19) ?
C1 C2 C3 B1 . . . . 115.92(17) ?
N1 B1 C3 C3A . . . . 58.53(17) ?
C21 B1 C3 C3A . . . . -63.37(18) ?
C31 B1 C3 C3A . . . . 177.85(13) ?
N1 B1 C3 C2 . . . . -55.58(17) ?
C21 B1 C3 C2 . . . . -177.48(14) ?
C31 B1 C3 C2 . . . . 63.75(18) ?
C2 C3 C3A C4 . . . . -177.08(17) ?
B1 C3 C3A C4 . . . . 62.3(2) ?
C2 C3 C3A C7A . . . . 5.10(17) ?
B1 C3 C3A C7A . . . . -115.55(15) ?
C7A C3A C4 C5 . . . . 2.4(2) ?
C3 C3A C4 C5 . . . . -175.22(16) ?
C3A C4 C5 C6 . . . . -1.2(3) ?
C4 C5 C6 C7 . . . . -0.7(3) ?
C5 C6 C7 C7A . . . . 1.5(3) ?
C6 C7 C7A C3A . . . . -0.3(3) ?
C6 C7 C7A C1 . . . . 179.95(18) ?
C4 C3A C7A C7 . . . . -1.7(3) ?
C3 C3A C7A C7 . . . . 176.45(15) ?
C4 C3A C7A C1 . . . . 178.15(15) ?
C3 C3A C7A C1 . . . . -3.75(19) ?
C2 C1 C7A C7 . . . . -179.70(19) ?
C8 C1 C7A C7 . . . . 2.4(3) ?
C2 C1 C7A C3A . . . . 0.5(2) ?
C8 C1 C7A C3A . . . . -177.34(17) ?
C2 C1 C8 C9 . . . . -12.3(3) ?
C7A C1 C8 C9 . . . . 165.16(19) ?
C2 C1 C8 C10 . . . . 113.1(2) ?
C7A C1 C8 C10 . . . . -69.5(3) ?
C15 N1 C11 C12 . . . . -1.5(2) ?
B1 N1 C11 C12 . . . . 164.90(14) ?
N1 C11 C12 C13 . . . . -0.7(2) ?
C16 N2 C13 C14 . . . . -175.47(15) ?
C17 N2 C13 C14 . . . . -6.1(2) ?
C16 N2 C13 C12 . . . . 3.3(2) ?
C17 N2 C13 C12 . . . . 172.70(15) ?
C11 C12 C13 N2 . . . . -175.18(15) ?
C11 C12 C13 C14 . . . . 3.6(2) ?
N2 C13 C14 C15 . . . . 174.39(15) ?
C12 C13 C14 C15 . . . . -4.5(2) ?
C11 N1 C15 C14 . . . . 0.6(2) ?
B1 N1 C15 C14 . . . . -165.80(15) ?
C13 C14 C15 N1 . . . . 2.4(2) ?
N1 B1 C21 C22 . . . . -165.36(15) ?
C31 B1 C21 C22 . . . . 76.42(18) ?
C3 B1 C21 C22 . . . . -48.2(2) ?
N1 B1 C21 C26 . . . . 22.4(2) ?
C31 B1 C21 C26 . . . . -95.83(19) ?
C3 B1 C21 C26 . . . . 139.54(17) ?
C26 C21 C22 F22 . . . . 176.08(15) ?
B1 C21 C22 F22 . . . . 2.8(2) ?
C26 C21 C22 C23 . . . . -2.7(3) ?
B1 C21 C22 C23 . . . . -175.99(17) ?
F22 C22 C23 F23 . . . . 1.6(3) ?
C21 C22 C23 F23 . . . . -179.57(17) ?
F22 C22 C23 C24 . . . . -176.40(17) ?
C21 C22 C23 C24 . . . . 2.5(3) ?
F23 C23 C24 F24 . . . . -0.1(3) ?
C22 C23 C24 F24 . . . . 177.92(18) ?
F23 C23 C24 C25 . . . . -178.79(18) ?
C22 C23 C24 C25 . . . . -0.8(3) ?
F24 C24 C25 F25 . . . . 0.3(3) ?
C23 C24 C25 F25 . . . . 179.00(19) ?
F24 C24 C25 C26 . . . . -178.97(18) ?
C23 C24 C25 C26 . . . . -0.3(3) ?
F25 C25 C26 F26 . . . . 0.4(3) ?
C24 C25 C26 F26 . . . . 179.69(17) ?
F25 C25 C26 C21 . . . . -179.44(17) ?
C24 C25 C26 C21 . . . . -0.2(3) ?
C22 C21 C26 F26 . . . . -178.30(15) ?
B1 C21 C26 F26 . . . . -5.6(3) ?
C22 C21 C26 C25 . . . . 1.6(3) ?
B1 C21 C26 C25 . . . . 174.28(17) ?
N1 B1 C31 C32 . . . . 136.18(16) ?
C21 B1 C31 C32 . . . . -103.88(17) ?
C3 B1 C31 C32 . . . . 20.2(2) ?
N1 B1 C31 C36 . . . . -51.27(19) ?
C21 B1 C31 C36 . . . . 68.66(18) ?
C3 B1 C31 C36 . . . . -167.29(14) ?
C36 C31 C32 F32 . . . . -178.89(14) ?
B1 C31 C32 F32 . . . . -5.9(2) ?
C36 C31 C32 C33 . . . . 0.7(2) ?
B1 C31 C32 C33 . . . . 173.73(16) ?
F32 C32 C33 F33 . . . . 0.2(2) ?
C31 C32 C33 F33 . . . . -179.43(15) ?
F32 C32 C33 C34 . . . . 179.74(15) ?
C31 C32 C33 C34 . . . . 0.1(3) ?
F33 C33 C34 F34 . . . . -0.1(3) ?
C32 C33 C34 F34 . . . . -179.64(15) ?
F33 C33 C34 C35 . . . . 179.38(15) ?
C32 C33 C34 C35 . . . . -0.2(3) ?
F34 C34 C35 F35 . . . . -1.3(2) ?
C33 C34 C35 F35 . . . . 179.20(15) ?
F34 C34 C35 C36 . . . . 178.84(15) ?
C33 C34 C35 C36 . . . . -0.6(2) ?
F35 C35 C36 F36 . . . . 1.9(2) ?
C34 C35 C36 F36 . . . . -178.32(15) ?
F35 C35 C36 C31 . . . . -178.21(15) ?
C34 C35 C36 C31 . . . . 1.6(3) ?
C32 C31 C36 F36 . . . . 178.35(14) ?
B1 C31 C36 F36 . . . . 4.8(2) ?
C32 C31 C36 C35 . . . . -1.6(2) ?
B1 C31 C36 C35 . . . . -175.10(15) ?
C46 C41 C42 C43 . . . . -1.1(4) ?
C41 C42 C43 C44 . . . . 0.8(3) ?
C42 C43 C44 C45 . . . . -0.2(3) ?
C43 C44 C45 C46 . . . . -0.1(3) ?
C44 C45 C46 C41 . . . . -0.2(3) ?
C42 C41 C46 C45 . . . . 0.8(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_erk7848
_database_code_depnum_ccdc_archive 'CCDC 1427495'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 B F10 Li N'
_chemical_formula_weight         649.34

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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/n

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

_cell_length_a                   10.6418(3)
_cell_length_b                   17.7550(4)
_cell_length_c                   16.8933(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9340(10)
_cell_angle_gamma                90.00
_cell_volume                     3184.39(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5795
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17877
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5530
_reflns_number_gt                3260
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

 The hydrogen at N1 atom was refined freely.
;

_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)+(0.0000P)²+6.6808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5530
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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
B1 B 0.4012(5) 0.2323(3) 0.0412(3) 0.0427(13) Uani 1 1 d . . .
Li1 Li 0.6237(9) 0.2586(6) 0.4819(5) 0.072(3) Uani 1 1 d . . .
N1 N 0.5190(4) 0.2320(2) 0.3817(2) 0.0443(10) Uani 1 1 d . . .
H1 H 0.550(4) 0.254(2) 0.344(2) 0.036(13) Uiso 1 1 d . . .
C1 C 0.0869(4) 0.1834(3) 0.1125(2) 0.0450(12) Uani 1 1 d . . .
C2 C 0.1967(4) 0.1659(3) 0.0811(2) 0.0436(11) Uani 1 1 d . . .
H2 H 0.2181 0.1173 0.0647 0.052 Uiso 1 1 calc R . .
C3 C 0.2783(4) 0.2321(2) 0.0758(2) 0.0386(10) Uani 1 1 d . . .
C3A C 0.2069(4) 0.2931(2) 0.1093(2) 0.0423(11) Uani 1 1 d . . .
C4 C 0.2334(5) 0.3684(3) 0.1206(3) 0.0561(13) Uani 1 1 d . . .
H4 H 0.3103 0.3883 0.1059 0.067 Uiso 1 1 calc R . .
C5 C 0.1451(6) 0.4152(3) 0.1541(3) 0.0697(16) Uani 1 1 d . . .
H5 H 0.1642 0.4663 0.1636 0.084 Uiso 1 1 calc R . .
C6 C 0.0287(6) 0.3864(3) 0.1733(3) 0.0684(16) Uani 1 1 d . . .
H6 H -0.0307 0.4185 0.1945 0.082 Uiso 1 1 calc R . .
C7A C 0.0898(4) 0.2631(3) 0.1309(2) 0.0461(12) Uani 1 1 d . . .
C7 C 0.0007(5) 0.3117(3) 0.1615(3) 0.0645(15) Uani 1 1 d . . .
H7 H -0.0781 0.2929 0.1740 0.077 Uiso 1 1 calc R . .
C8 C -0.0183(5) 0.1300(3) 0.1335(3) 0.0564(14) Uani 1 1 d . . .
H8 H -0.0988 0.1506 0.1098 0.068 Uiso 1 1 calc R . .
C9 C -0.0013(6) 0.0524(3) 0.0990(4) 0.0794(18) Uani 1 1 d . . .
H9A H 0.0014 0.0561 0.0419 0.119 Uiso 1 1 calc R . .
H9B H -0.0712 0.0205 0.1116 0.119 Uiso 1 1 calc R . .
H9C H 0.0769 0.0307 0.1215 0.119 Uiso 1 1 calc R . .
C10 C -0.0284(6) 0.1253(4) 0.2220(3) 0.092(2) Uani 1 1 d . . .
H10A H 0.0480 0.1032 0.2467 0.138 Uiso 1 1 calc R . .
H10B H -0.1000 0.0942 0.2331 0.138 Uiso 1 1 calc R . .
H10C H -0.0396 0.1754 0.2432 0.138 Uiso 1 1 calc R . .
C11 C 0.4507(4) 0.1616(3) -0.0057(3) 0.0426(11) Uani 1 1 d . . .
F12 F 0.2693(3) 0.15950(17) -0.09630(16) 0.0647(8) Uani 1 1 d . . .
C12 C 0.3835(4) 0.1306(3) -0.0713(3) 0.0483(12) Uani 1 1 d . . .
F13 F 0.3563(3) 0.04317(18) -0.17635(17) 0.0784(10) Uani 1 1 d . . .
C13 C 0.4263(5) 0.0715(3) -0.1144(3) 0.0533(13) Uani 1 1 d . . .
F14 F 0.5865(3) -0.01652(18) -0.13424(19) 0.0833(10) Uani 1 1 d . . .
C14 C 0.5414(5) 0.0416(3) -0.0936(3) 0.0537(13) Uani 1 1 d . . .
F15 F 0.7242(3) 0.03826(17) -0.00676(19) 0.0743(9) Uani 1 1 d . . .
C15 C 0.6116(5) 0.0692(3) -0.0285(3) 0.0522(13) Uani 1 1 d . . .
F16 F 0.6364(2) 0.15335(16) 0.07682(16) 0.0606(8) Uani 1 1 d . . .
C16 C 0.5650(4) 0.1280(3) 0.0130(3) 0.0472(12) Uani 1 1 d . . .
C21 C 0.4927(4) 0.3043(3) 0.0441(3) 0.0467(12) Uani 1 1 d . . .
F22 F 0.4617(3) 0.32081(17) -0.09363(16) 0.0687(9) Uani 1 1 d . . .
C22 C 0.5140(4) 0.3450(3) -0.0230(3) 0.0508(12) Uani 1 1 d . . .
F23 F 0.5969(3) 0.44804(19) -0.0912(2) 0.0932(11) Uani 1 1 d . . .
C23 C 0.5832(5) 0.4104(3) -0.0239(4) 0.0633(15) Uani 1 1 d . . .
F24 F 0.7092(4) 0.4993(2) 0.0458(3) 0.1166(14) Uani 1 1 d . . .
C24 C 0.6401(6) 0.4356(3) 0.0452(5) 0.0787(18) Uani 1 1 d . . .
F25 F 0.6827(4) 0.4217(3) 0.1827(2) 0.1319(17) Uani 1 1 d . . .
C25 C 0.6266(6) 0.3972(4) 0.1144(4) 0.0803(19) Uani 1 1 d . . .
F26 F 0.5422(3) 0.2962(2) 0.18176(18) 0.0967(12) Uani 1 1 d . . .
C26 C 0.5538(5) 0.3325(3) 0.1125(3) 0.0641(15) Uani 1 1 d . . .
C31 C 0.3868(4) 0.2620(3) 0.3766(3) 0.0540(13) Uani 1 1 d . . .
C32 C 0.3104(5) 0.2323(4) 0.3032(3) 0.0715(17) Uani 1 1 d . . .
H32A H 0.2213 0.2445 0.3077 0.086 Uiso 1 1 calc R . .
H32B H 0.3380 0.2581 0.2561 0.086 Uiso 1 1 calc R . .
C33 C 0.3229(6) 0.1483(3) 0.2917(3) 0.0743(17) Uani 1 1 d . . .
H33A H 0.2868 0.1218 0.3357 0.089 Uiso 1 1 calc R . .
H33B H 0.2758 0.1332 0.2423 0.089 Uiso 1 1 calc R . .
C34 C 0.4577(5) 0.1267(3) 0.2882(3) 0.0626(15) Uani 1 1 d . . .
H34A H 0.4916 0.1505 0.2419 0.075 Uiso 1 1 calc R . .
H34B H 0.4635 0.0720 0.2815 0.075 Uiso 1 1 calc R . .
C35 C 0.5372(5) 0.1500(3) 0.3628(3) 0.0522(13) Uani 1 1 d . . .
C36 C 0.3229(5) 0.2426(4) 0.4523(3) 0.0770(18) Uani 1 1 d . . .
H36A H 0.3089 0.1886 0.4545 0.116 Uiso 1 1 calc R . .
H36B H 0.2428 0.2686 0.4523 0.116 Uiso 1 1 calc R . .
H36C H 0.3764 0.2581 0.4982 0.116 Uiso 1 1 calc R . .
C37 C 0.4008(6) 0.3475(3) 0.3719(4) 0.0847(19) Uani 1 1 d . . .
H37A H 0.4403 0.3662 0.4215 0.127 Uiso 1 1 calc R . .
H37B H 0.3183 0.3703 0.3624 0.127 Uiso 1 1 calc R . .
H37C H 0.4525 0.3602 0.3288 0.127 Uiso 1 1 calc R . .
C38 C 0.5104(6) 0.0999(3) 0.4330(3) 0.0716(17) Uani 1 1 d . . .
H38A H 0.5500 0.1212 0.4814 0.107 Uiso 1 1 calc R . .
H38B H 0.5439 0.0499 0.4249 0.107 Uiso 1 1 calc R . .
H38C H 0.4201 0.0967 0.4375 0.107 Uiso 1 1 calc R . .
C39 C 0.6768(6) 0.1432(4) 0.3476(4) 0.092(2) Uani 1 1 d . . .
H39A H 0.7276 0.1561 0.3955 0.138 Uiso 1 1 calc R . .
H39B H 0.6962 0.1773 0.3052 0.138 Uiso 1 1 calc R . .
H39C H 0.6950 0.0919 0.3323 0.138 Uiso 1 1 calc R . .


_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
B1 C3 1.468(7) . ?
B1 C11 1.594(7) . ?
B1 C21 1.606(7) . ?
Li1 N1 2.017(9) . ?
Li1 C3 2.212(9) 4_666 ?
Li1 C2 2.243(10) 4_666 ?
Li1 C3A 2.449(10) 4_666 ?
Li1 C1 2.491(10) 4_666 ?
Li1 F12 2.557(11) 4_666 ?
Li1 C7A 2.596(11) 4_666 ?
N1 C31 1.501(6) . ?
N1 C35 1.507(6) . ?
N1 H1 0.85(4) . ?
C1 C2 1.352(6) . ?
C1 C7A 1.448(6) . ?
C1 C8 1.527(6) . ?
C1 Li1 2.491(10) 4_565 ?
C2 C3 1.467(6) . ?
C2 Li1 2.243(10) 4_565 ?
C2 H2 0.9400 . ?
C3 C3A 1.460(6) . ?
C3 Li1 2.212(9) 4_565 ?
C3A C4 1.376(6) . ?
C3A C7A 1.426(6) . ?
C3A Li1 2.449(10) 4_565 ?
C4 C5 1.403(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.371(7) . ?
C6 H6 0.9400 . ?
C7A C7 1.406(7) . ?
C7A Li1 2.596(11) 4_565 ?
C7 H7 0.9400 . ?
C8 C10 1.508(7) . ?
C8 C9 1.513(7) . ?
C8 H8 0.9900 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C16 1.372(6) . ?
C11 C12 1.391(6) . ?
F12 C12 1.360(5) . ?
F12 Li1 2.557(11) 4_565 ?
C12 C13 1.372(7) . ?
F13 C13 1.340(5) . ?
C13 C14 1.359(7) . ?
F14 C14 1.346(5) . ?
C14 C15 1.377(7) . ?
F15 C15 1.346(5) . ?
C15 C16 1.368(6) . ?
F16 C16 1.353(5) . ?
C21 C22 1.375(6) . ?
C21 C26 1.379(6) . ?
F22 C22 1.352(5) . ?
C22 C23 1.375(7) . ?
F23 C23 1.335(6) . ?
C23 C24 1.355(8) . ?
F24 C24 1.349(6) . ?
C24 C25 1.369(8) . ?
F25 C25 1.335(6) . ?
C25 C26 1.384(7) . ?
F26 C26 1.349(6) . ?
C31 C37 1.527(7) . ?
C31 C36 1.528(7) . ?
C31 C32 1.530(6) . ?
C32 C33 1.510(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.491(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.526(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C38 1.526(7) . ?
C35 C39 1.529(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?

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
C3 B1 C11 121.9(4) . . ?
C3 B1 C21 123.0(4) . . ?
C11 B1 C21 115.0(4) . . ?
N1 Li1 C3 163.8(6) . 4_666 ?
N1 Li1 C2 155.4(5) . 4_666 ?
C3 Li1 C2 38.5(2) 4_666 4_666 ?
N1 Li1 C3A 142.7(5) . 4_666 ?
C3 Li1 C3A 36.1(2) 4_666 4_666 ?
C2 Li1 C3A 58.8(3) 4_666 4_666 ?
N1 Li1 C1 136.7(5) . 4_666 ?
C3 Li1 C1 59.2(3) 4_666 4_666 ?
C2 Li1 C1 32.65(19) 4_666 4_666 ?
C3A Li1 C1 56.3(2) 4_666 4_666 ?
N1 Li1 F12 91.1(4) . 4_666 ?
C3 Li1 F12 83.1(3) 4_666 4_666 ?
C2 Li1 F12 81.7(3) 4_666 4_666 ?
C3A Li1 F12 118.2(4) 4_666 4_666 ?
C1 Li1 F12 111.1(4) 4_666 4_666 ?
N1 Li1 C7A 132.3(5) . 4_666 ?
C3 Li1 C7A 57.4(3) 4_666 4_666 ?
C2 Li1 C7A 55.1(3) 4_666 4_666 ?
C3A Li1 C7A 32.68(19) 4_666 4_666 ?
C1 Li1 C7A 33.00(19) 4_666 4_666 ?
F12 Li1 C7A 135.6(4) 4_666 4_666 ?
C31 N1 C35 117.7(4) . . ?
C31 N1 Li1 115.3(4) . . ?
C35 N1 Li1 109.4(4) . . ?
C31 N1 H1 102(3) . . ?
C35 N1 H1 103(3) . . ?
Li1 N1 H1 108(3) . . ?
C2 C1 C7A 107.6(4) . . ?
C2 C1 C8 128.0(5) . . ?
C7A C1 C8 124.1(4) . . ?
C2 C1 Li1 63.6(3) . 4_565 ?
C7A C1 Li1 77.5(3) . 4_565 ?
C8 C1 Li1 128.7(4) . 4_565 ?
C1 C2 C3 111.8(4) . . ?
C1 C2 Li1 83.8(4) . 4_565 ?
C3 C2 Li1 69.6(3) . 4_565 ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
Li1 C2 H2 114.0 4_565 . ?
C3A C3 C2 104.1(4) . . ?
C3A C3 B1 130.8(4) . . ?
C2 C3 B1 125.0(4) . . ?
C3A C3 Li1 80.8(4) . 4_565 ?
C2 C3 Li1 71.9(3) . 4_565 ?
B1 C3 Li1 110.7(4) . 4_565 ?
C4 C3A C7A 120.2(5) . . ?
C4 C3A C3 131.9(5) . . ?
C7A C3A C3 108.0(4) . . ?
C4 C3A Li1 123.0(4) . 4_565 ?
C7A C3A Li1 79.4(3) . 4_565 ?
C3 C3A Li1 63.1(3) . 4_565 ?
C3A C4 C5 119.7(5) . . ?
C3A C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C7A C3A 119.2(5) . . ?
C7 C7A C1 132.3(5) . . ?
C3A C7A C1 108.5(4) . . ?
C7 C7A Li1 126.2(4) . 4_565 ?
C3A C7A Li1 68.0(3) . 4_565 ?
C1 C7A Li1 69.5(3) . 4_565 ?
C6 C7 C7A 120.1(5) . . ?
C6 C7 H7 119.9 . . ?
C7A C7 H7 119.9 . . ?
C10 C8 C9 110.5(5) . . ?
C10 C8 C1 111.6(4) . . ?
C9 C8 C1 111.5(4) . . ?
C10 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C1 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 114.2(4) . . ?
C16 C11 B1 123.1(4) . . ?
C12 C11 B1 122.6(4) . . ?
C12 F12 Li1 127.9(3) . 4_565 ?
F12 C12 C13 116.5(4) . . ?
F12 C12 C11 119.8(4) . . ?
C13 C12 C11 123.7(5) . . ?
F13 C13 C14 119.9(5) . . ?
F13 C13 C12 120.9(5) . . ?
C14 C13 C12 119.1(5) . . ?
F14 C14 C13 120.9(5) . . ?
F14 C14 C15 119.2(5) . . ?
C13 C14 C15 119.9(5) . . ?
F15 C15 C16 121.2(5) . . ?
F15 C15 C14 119.8(5) . . ?
C16 C15 C14 119.0(5) . . ?
F16 C16 C15 117.3(4) . . ?
F16 C16 C11 118.6(4) . . ?
C15 C16 C11 124.1(4) . . ?
C22 C21 C26 113.9(5) . . ?
C22 C21 B1 121.8(4) . . ?
C26 C21 B1 124.3(4) . . ?
F22 C22 C23 116.5(5) . . ?
F22 C22 C21 118.7(4) . . ?
C23 C22 C21 124.9(5) . . ?
F23 C23 C24 120.0(5) . . ?
F23 C23 C22 121.5(5) . . ?
C24 C23 C22 118.5(6) . . ?
F24 C24 C23 119.6(6) . . ?
F24 C24 C25 120.1(6) . . ?
C23 C24 C25 120.2(6) . . ?
F25 C25 C24 120.5(6) . . ?
F25 C25 C26 120.5(6) . . ?
C24 C25 C26 119.0(5) . . ?
F26 C26 C21 119.2(5) . . ?
F26 C26 C25 117.4(5) . . ?
C21 C26 C25 123.5(5) . . ?
N1 C31 C37 105.2(4) . . ?
N1 C31 C36 109.9(4) . . ?
C37 C31 C36 108.6(5) . . ?
N1 C31 C32 111.6(4) . . ?
C37 C31 C32 110.4(5) . . ?
C36 C31 C32 111.0(5) . . ?
C33 C32 C31 113.5(4) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 110.7(5) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 112.2(4) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N1 C35 C34 111.4(4) . . ?
N1 C35 C38 111.4(4) . . ?
C34 C35 C38 111.2(4) . . ?
N1 C35 C39 104.6(4) . . ?
C34 C35 C39 109.2(5) . . ?
C38 C35 C39 108.7(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C3 Li1 N1 C31 178(2) 4_666 . . . ?
C2 Li1 N1 C31 -41.2(16) 4_666 . . . ?
C3A Li1 N1 C31 103.1(8) 4_666 . . . ?
C1 Li1 N1 C31 9.7(9) 4_666 . . . ?
F12 Li1 N1 C31 -113.4(4) 4_666 . . . ?
C7A Li1 N1 C31 56.2(7) 4_666 . . . ?
C3 Li1 N1 C35 42(2) 4_666 . . . ?
C2 Li1 N1 C35 -176.5(13) 4_666 . . . ?
C3A Li1 N1 C35 -32.2(10) 4_666 . . . ?
C1 Li1 N1 C35 -125.7(7) 4_666 . . . ?
F12 Li1 N1 C35 111.3(4) 4_666 . . . ?
C7A Li1 N1 C35 -79.1(7) 4_666 . . . ?
C7A C1 C2 C3 -0.6(5) . . . . ?
C8 C1 C2 C3 -175.0(4) . . . . ?
Li1 C1 C2 C3 65.1(4) 4_565 . . . ?
C7A C1 C2 Li1 -65.7(4) . . . 4_565 ?
C8 C1 C2 Li1 119.9(5) . . . 4_565 ?
C1 C2 C3 C3A 1.0(5) . . . . ?
Li1 C2 C3 C3A 75.2(4) 4_565 . . . ?
C1 C2 C3 B1 -177.2(4) . . . . ?
Li1 C2 C3 B1 -103.0(5) 4_565 . . . ?
C1 C2 C3 Li1 -74.2(4) . . . 4_565 ?
C11 B1 C3 C3A -169.0(4) . . . . ?
C21 B1 C3 C3A 8.1(7) . . . . ?
C11 B1 C3 C2 8.7(7) . . . . ?
C21 B1 C3 C2 -174.2(4) . . . . ?
C11 B1 C3 Li1 -73.2(6) . . . 4_565 ?
C21 B1 C3 Li1 103.9(5) . . . 4_565 ?
C2 C3 C3A C4 -180.0(5) . . . . ?
B1 C3 C3A C4 -1.9(8) . . . . ?
Li1 C3 C3A C4 -111.4(5) 4_565 . . . ?
C2 C3 C3A C7A -1.1(4) . . . . ?
B1 C3 C3A C7A 177.0(4) . . . . ?
Li1 C3 C3A C7A 67.5(4) 4_565 . . . ?
C2 C3 C3A Li1 -68.6(4) . . . 4_565 ?
B1 C3 C3A Li1 109.5(5) . . . 4_565 ?
C7A C3A C4 C5 0.5(7) . . . . ?
C3 C3A C4 C5 179.3(4) . . . . ?
Li1 C3A C4 C5 97.5(6) 4_565 . . . ?
C3A C4 C5 C6 -2.3(8) . . . . ?
C4 C5 C6 C7 1.6(8) . . . . ?
C4 C3A C7A C7 1.9(6) . . . . ?
C3 C3A C7A C7 -177.2(4) . . . . ?
Li1 C3A C7A C7 -120.2(5) 4_565 . . . ?
C4 C3A C7A C1 179.8(4) . . . . ?
C3 C3A C7A C1 0.8(5) . . . . ?
Li1 C3A C7A C1 57.8(4) 4_565 . . . ?
C4 C3A C7A Li1 122.1(5) . . . 4_565 ?
C3 C3A C7A Li1 -57.0(4) . . . 4_565 ?
C2 C1 C7A C7 177.5(5) . . . . ?
C8 C1 C7A C7 -7.9(8) . . . . ?
Li1 C1 C7A C7 120.8(5) 4_565 . . . ?
C2 C1 C7A C3A -0.1(5) . . . . ?
C8 C1 C7A C3A 174.5(4) . . . . ?
Li1 C1 C7A C3A -56.8(4) 4_565 . . . ?
C2 C1 C7A Li1 56.7(4) . . . 4_565 ?
C8 C1 C7A Li1 -128.6(5) . . . 4_565 ?
C5 C6 C7 C7A 0.8(8) . . . . ?
C3A C7A C7 C6 -2.5(7) . . . . ?
C1 C7A C7 C6 -179.9(5) . . . . ?
Li1 C7A C7 C6 -85.4(6) 4_565 . . . ?
C2 C1 C8 C10 111.7(6) . . . . ?
C7A C1 C8 C10 -61.8(6) . . . . ?
Li1 C1 C8 C10 -163.9(5) 4_565 . . . ?
C2 C1 C8 C9 -12.4(7) . . . . ?
C7A C1 C8 C9 174.1(4) . . . . ?
Li1 C1 C8 C9 72.0(6) 4_565 . . . ?
C3 B1 C11 C16 -126.1(5) . . . . ?
C21 B1 C11 C16 56.6(6) . . . . ?
C3 B1 C11 C12 56.7(6) . . . . ?
C21 B1 C11 C12 -120.6(5) . . . . ?
Li1 F12 C12 C13 161.5(4) 4_565 . . . ?
Li1 F12 C12 C11 -19.1(7) 4_565 . . . ?
C16 C11 C12 F12 -179.3(4) . . . . ?
B1 C11 C12 F12 -1.9(7) . . . . ?
C16 C11 C12 C13 0.0(7) . . . . ?
B1 C11 C12 C13 177.5(5) . . . . ?
F12 C12 C13 F13 -1.8(7) . . . . ?
C11 C12 C13 F13 178.8(4) . . . . ?
F12 C12 C13 C14 178.2(4) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
F13 C13 C14 F14 -0.2(7) . . . . ?
C12 C13 C14 F14 179.8(4) . . . . ?
F13 C13 C14 C15 -178.0(4) . . . . ?
C12 C13 C14 C15 1.9(7) . . . . ?
F14 C14 C15 F15 0.5(7) . . . . ?
C13 C14 C15 F15 178.3(4) . . . . ?
F14 C14 C15 C16 -179.6(4) . . . . ?
C13 C14 C15 C16 -1.7(7) . . . . ?
F15 C15 C16 F16 -0.3(7) . . . . ?
C14 C15 C16 F16 179.7(4) . . . . ?
F15 C15 C16 C11 -179.5(4) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C12 C11 C16 F16 -178.9(4) . . . . ?
B1 C11 C16 F16 3.7(7) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
B1 C11 C16 C15 -177.2(5) . . . . ?
C3 B1 C21 C22 -110.0(5) . . . . ?
C11 B1 C21 C22 67.3(6) . . . . ?
C3 B1 C21 C26 68.2(7) . . . . ?
C11 B1 C21 C26 -114.5(5) . . . . ?
C26 C21 C22 F22 177.9(4) . . . . ?
B1 C21 C22 F22 -3.8(7) . . . . ?
C26 C21 C22 C23 -3.5(7) . . . . ?
B1 C21 C22 C23 174.8(5) . . . . ?
F22 C22 C23 F23 0.5(7) . . . . ?
C21 C22 C23 F23 -178.1(5) . . . . ?
F22 C22 C23 C24 -178.3(5) . . . . ?
C21 C22 C23 C24 3.1(8) . . . . ?
F23 C23 C24 F24 0.7(9) . . . . ?
C22 C23 C24 F24 179.6(5) . . . . ?
F23 C23 C24 C25 -179.8(6) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
F24 C24 C25 F25 -0.7(10) . . . . ?
C23 C24 C25 F25 179.8(6) . . . . ?
F24 C24 C25 C26 179.1(6) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C22 C21 C26 F26 -178.5(5) . . . . ?
B1 C21 C26 F26 3.2(8) . . . . ?
C22 C21 C26 C25 2.1(8) . . . . ?
B1 C21 C26 C25 -176.2(5) . . . . ?
F25 C25 C26 F26 0.1(9) . . . . ?
C24 C25 C26 F26 -179.7(6) . . . . ?
F25 C25 C26 C21 179.6(6) . . . . ?
C24 C25 C26 C21 -0.3(10) . . . . ?
C35 N1 C31 C37 -162.1(4) . . . . ?
Li1 N1 C31 C37 66.4(6) . . . . ?
C35 N1 C31 C36 81.1(5) . . . . ?
Li1 N1 C31 C36 -50.4(6) . . . . ?
C35 N1 C31 C32 -42.4(6) . . . . ?
Li1 N1 C31 C32 -173.9(5) . . . . ?
N1 C31 C32 C33 47.2(7) . . . . ?
C37 C31 C32 C33 163.7(5) . . . . ?
C36 C31 C32 C33 -75.8(6) . . . . ?
C31 C32 C33 C34 -56.0(6) . . . . ?
C32 C33 C34 C35 58.0(6) . . . . ?
C31 N1 C35 C34 44.8(6) . . . . ?
Li1 N1 C35 C34 178.9(5) . . . . ?
C31 N1 C35 C38 -80.0(5) . . . . ?
Li1 N1 C35 C38 54.1(6) . . . . ?
C31 N1 C35 C39 162.7(4) . . . . ?
Li1 N1 C35 C39 -63.2(6) . . . . ?
C33 C34 C35 N1 -51.7(6) . . . . ?
C33 C34 C35 C38 73.2(6) . . . . ?
C33 C34 C35 C39 -166.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_erk8106
_database_code_depnum_ccdc_archive 'CCDC 1427496'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H42 B F10 N P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1039.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8291(3)
_cell_length_b                   27.4015(7)
_cell_length_c                   18.7176(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.5170(10)
_cell_angle_gamma                90
_cell_volume                     4956.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.5531
_cell_measurement_theta_max      27.5372
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.057
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            109452
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             10126
_reflns_number_gt                8374
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0901
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         10126
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+4.0842P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.6745(2) 0.62897(7) 0.14433(11) 0.0134(4) Uani d . . . 1 . .
P P1 0.24458(4) 0.44850(2) 0.40428(2) 0.01098(10) Uani d . . . 1 . .
P P2 0.40306(4) 0.37003(2) 0.34974(2) 0.01110(10) Uani d . . . 1 . .
N N1 0.37556(15) 0.41658(5) 0.39553(8) 0.0136(3) Uani d . . . 1 . .
C C1 0.75411(19) 0.71151(6) 0.30602(9) 0.0144(4) Uani d . . . 1 . .
C C2 0.66764(18) 0.68379(6) 0.25666(9) 0.0138(4) Uani d . . . 1 . .
H H2 0.5721 0.6793 0.2575 0.017 Uiso calc U . R 1 . .
C C3 0.73808(18) 0.66185(6) 0.20246(9) 0.0131(4) Uani d . . . 1 . .
C C3A 0.88178(18) 0.67862(6) 0.22376(9) 0.0137(4) Uani d . . . 1 . .
C C4 1.00064(19) 0.67092(7) 0.19448(10) 0.0175(4) Uani d . . . 1 . .
H H4 0.9959 0.6521 0.1515 0.021 Uiso calc U . R 1 . .
C C5 1.1265(2) 0.69087(7) 0.22847(11) 0.0205(4) Uani d . . . 1 . .
H H5 1.2069 0.6861 0.2078 0.025 Uiso calc U . R 1 . .
C C6 1.1354(2) 0.71773(7) 0.29242(11) 0.0207(4) Uani d . . . 1 . .
H H6 1.2225 0.7302 0.3157 0.025 Uiso calc U . R 1 . .
C C7 1.01888(19) 0.72646(6) 0.32227(10) 0.0185(4) Uani d . . . 1 . .
H H7 1.0256 0.7447 0.3659 0.022 Uiso calc U . R 1 . .
C C7A 0.89078(19) 0.70801(6) 0.28737(10) 0.0149(4) Uani d . . . 1 . .
C C8 0.7224(2) 0.73967(7) 0.37065(10) 0.0186(4) Uani d . . . 1 . .
H H8 0.7934 0.73 0.4137 0.022 Uiso calc U . R 1 . .
C C9 0.7362(2) 0.79500(7) 0.36067(11) 0.0248(4) Uani d . . . 1 . .
H H9A 0.8244 0.8021 0.3455 0.037 Uiso calc U . R 1 . .
H H9B 0.7332 0.8116 0.4067 0.037 Uiso calc U . R 1 . .
H H9C 0.6598 0.8066 0.3234 0.037 Uiso calc U . R 1 . .
C C10 0.5807(2) 0.72725(7) 0.38852(11) 0.0241(4) Uani d . . . 1 . .
H H10A 0.5089 0.733 0.3456 0.036 Uiso calc U . R 1 . .
H H10B 0.5631 0.748 0.4286 0.036 Uiso calc U . R 1 . .
H H10C 0.5792 0.6929 0.4029 0.036 Uiso calc U . R 1 . .
C C11 0.51485(18) 0.61310(6) 0.13636(9) 0.0130(4) Uani d . . . 1 . .
C C12 0.46538(18) 0.58194(6) 0.18409(9) 0.0142(4) Uani d . . . 1 . .
F F12 0.55404(11) 0.56320(4) 0.24133(6) 0.0201(2) Uani d . . . 1 . .
C C13 0.32891(19) 0.56728(6) 0.17586(10) 0.0150(4) Uani d . . . 1 . .
F F13 0.28785(11) 0.53561(4) 0.22243(6) 0.0209(2) Uani d . . . 1 . .
C C14 0.23406(18) 0.58447(6) 0.11798(10) 0.0162(4) Uani d . . . 1 . .
F F14 0.10104(10) 0.57093(4) 0.10971(6) 0.0222(2) Uani d . . . 1 . .
C C15 0.27744(19) 0.61527(7) 0.06850(10) 0.0165(4) Uani d . . . 1 . .
F F15 0.18524(11) 0.63203(4) 0.01167(6) 0.0268(3) Uani d . . . 1 . .
C C16 0.41516(18) 0.62833(6) 0.07800(9) 0.0144(4) Uani d . . . 1 . .
F F16 0.45357(11) 0.65800(4) 0.02694(6) 0.0196(2) Uani d . . . 1 . .
C C21 0.74865(18) 0.60408(6) 0.08413(9) 0.0142(4) Uani d . . . 1 . .
C C22 0.80186(18) 0.62892(7) 0.03079(10) 0.0160(4) Uani d . . . 1 . .
F F22 0.79980(12) 0.67822(4) 0.02965(6) 0.0234(3) Uani d . . . 1 . .
C C23 0.85423(19) 0.60591(7) -0.02411(10) 0.0196(4) Uani d . . . 1 . .
F F23 0.90179(12) 0.63177(4) -0.07539(6) 0.0278(3) Uani d . . . 1 . .
C C24 0.85346(19) 0.55571(7) -0.02758(10) 0.0213(4) Uani d . . . 1 . .
F F24 0.89915(13) 0.53258(5) -0.08184(7) 0.0336(3) Uani d . . . 1 . .
C C25 0.8029(2) 0.52918(7) 0.02440(11) 0.0209(4) Uani d . . . 1 . .
F F25 0.80263(13) 0.47998(4) 0.02166(7) 0.0321(3) Uani d . . . 1 . .
C C26 0.75270(18) 0.55354(7) 0.07857(10) 0.0162(4) Uani d . . . 1 . .
F F26 0.70507(12) 0.52566(4) 0.12844(6) 0.0235(3) Uani d . . . 1 . .
C C31 0.28070(18) 0.51169(6) 0.39009(9) 0.0123(3) Uani d . . . 1 . .
C C32 0.41711(18) 0.52777(6) 0.39913(9) 0.0140(4) Uani d . . . 1 . .
H H32 0.4911 0.5056 0.4143 0.017 Uiso calc U . R 1 . .
C C33 0.44459(18) 0.57638(6) 0.38581(10) 0.0160(4) Uani d . . . 1 . .
H H33 0.5375 0.5876 0.3924 0.019 Uiso calc U . R 1 . .
C C34 0.33624(19) 0.60847(7) 0.36288(10) 0.0171(4) Uani d . . . 1 . .
H H34 0.3554 0.6415 0.353 0.021 Uiso calc U . R 1 . .
C C35 0.19991(19) 0.59266(6) 0.35431(10) 0.0162(4) Uani d . . . 1 . .
H H35 0.1262 0.6148 0.3388 0.019 Uiso calc U . R 1 . .
C C36 0.17196(18) 0.54445(6) 0.36844(10) 0.0151(4) Uani d . . . 1 . .
H H36 0.0789 0.5336 0.3634 0.018 Uiso calc U . R 1 . .
C C41 0.21143(17) 0.44164(6) 0.49518(10) 0.0135(4) Uani d . . . 1 . .
C C42 0.21460(18) 0.48107(7) 0.54264(10) 0.0163(4) Uani d . . . 1 . .
H H42 0.2271 0.5133 0.5261 0.02 Uiso calc U . R 1 . .
C C43 0.19947(19) 0.47313(7) 0.61429(10) 0.0208(4) Uani d . . . 1 . .
H H43 0.2051 0.4998 0.6471 0.025 Uiso calc U . R 1 . .
C C44 0.17616(19) 0.42638(8) 0.63798(11) 0.0222(4) Uani d . . . 1 . .
H H44 0.1658 0.4211 0.6869 0.027 Uiso calc U . R 1 . .
C C45 0.16809(19) 0.38740(7) 0.59011(11) 0.0218(4) Uani d . . . 1 . .
H H45 0.1485 0.3556 0.6058 0.026 Uiso calc U . R 1 . .
C C46 0.18831(18) 0.39450(7) 0.51966(10) 0.0176(4) Uani d . . . 1 . .
H H46 0.1865 0.3674 0.4878 0.021 Uiso calc U . R 1 . .
C C51 0.08720(17) 0.43424(6) 0.34137(10) 0.0129(4) Uani d . . . 1 . .
C C52 -0.02548(18) 0.41176(7) 0.36354(10) 0.0170(4) Uani d . . . 1 . .
H H52 -0.0227 0.4047 0.4135 0.02 Uiso calc U . R 1 . .
C C53 -0.14201(19) 0.39970(7) 0.31243(11) 0.0208(4) Uani d . . . 1 . .
H H53 -0.2179 0.3838 0.3274 0.025 Uiso calc U . R 1 . .
C C54 -0.14786(19) 0.41085(7) 0.23971(11) 0.0212(4) Uani d . . . 1 . .
H H54 -0.2279 0.4028 0.2051 0.025 Uiso calc U . R 1 . .
C C55 -0.0368(2) 0.43377(7) 0.21750(11) 0.0216(4) Uani d . . . 1 . .
H H55 -0.0413 0.4416 0.1677 0.026 Uiso calc U . R 1 . .
C C56 0.08103(19) 0.44529(7) 0.26783(10) 0.0182(4) Uani d . . . 1 . .
H H56 0.1573 0.4606 0.2524 0.022 Uiso calc U . R 1 . .
C C61 0.28056(18) 0.32114(6) 0.35069(9) 0.0132(4) Uani d . . . 1 . .
C C62 0.30457(19) 0.28884(6) 0.40935(10) 0.0160(4) Uani d . . . 1 . .
H H62 0.388 0.2911 0.444 0.019 Uiso calc U . R 1 . .
C C63 0.20767(19) 0.25347(7) 0.41738(10) 0.0171(4) Uani d . . . 1 . .
H H63 0.2243 0.2316 0.4575 0.021 Uiso calc U . R 1 . .
C C64 0.08638(19) 0.25018(7) 0.36657(10) 0.0181(4) Uani d . . . 1 . .
H H64 0.0198 0.2259 0.3717 0.022 Uiso calc U . R 1 . .
C C65 0.06189(19) 0.28214(7) 0.30822(10) 0.0188(4) Uani d . . . 1 . .
H H65 -0.0217 0.2797 0.2737 0.023 Uiso calc U . R 1 . .
C C66 0.15808(18) 0.31765(6) 0.29972(10) 0.0166(4) Uani d . . . 1 . .
H H66 0.1408 0.3394 0.2596 0.02 Uiso calc U . R 1 . .
C C71 0.41564(18) 0.38556(6) 0.25751(10) 0.0139(4) Uani d . . . 1 . .
C C72 0.45593(18) 0.43293(6) 0.24345(10) 0.0158(4) Uani d . . . 1 . .
H H72 0.4658 0.457 0.2806 0.019 Uiso calc U . R 1 . .
C C73 0.48168(19) 0.44484(7) 0.17482(11) 0.0206(4) Uani d . . . 1 . .
H H73 0.5084 0.4771 0.1651 0.025 Uiso calc U . R 1 . .
C C74 0.46852(19) 0.40979(7) 0.12083(10) 0.0211(4) Uani d . . . 1 . .
H H74 0.4872 0.418 0.0743 0.025 Uiso calc U . R 1 . .
C C75 0.4280(2) 0.36270(7) 0.13459(10) 0.0209(4) Uani d . . . 1 . .
H H75 0.4184 0.3388 0.0973 0.025 Uiso calc U . R 1 . .
C C76 0.40160(19) 0.35048(7) 0.20251(10) 0.0177(4) Uani d . . . 1 . .
H H76 0.3739 0.3182 0.2117 0.021 Uiso calc U . R 1 . .
C C81 0.56819(17) 0.34443(6) 0.38966(9) 0.0125(3) Uani d . . . 1 . .
C C82 0.61218(18) 0.30197(6) 0.35911(10) 0.0156(4) Uani d . . . 1 . .
H H82 0.5557 0.2875 0.3179 0.019 Uiso calc U . R 1 . .
C C83 0.73799(19) 0.28095(7) 0.38887(10) 0.0187(4) Uani d . . . 1 . .
H H83 0.7678 0.252 0.3684 0.022 Uiso calc U . R 1 . .
C C84 0.8203(2) 0.30248(7) 0.44889(10) 0.0214(4) Uani d . . . 1 . .
H H84 0.9067 0.2882 0.4693 0.026 Uiso calc U . R 1 . .
C C85 0.7771(2) 0.34451(8) 0.47917(10) 0.0226(4) Uani d . . . 1 . .
H H85 0.8343 0.3589 0.5201 0.027 Uiso calc U . R 1 . .
C C86 0.65035(18) 0.36586(7) 0.44992(10) 0.0174(4) Uani d . . . 1 . .
H H86 0.6205 0.3946 0.4708 0.021 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C3 . 1.462(3) ?
B1 C21 . 1.601(3) ?
B1 C11 . 1.609(3) ?
P1 N1 . 1.5895(15) ?
P1 C31 . 1.7969(17) ?
P1 C41 . 1.7995(18) ?
P1 C51 . 1.8076(18) ?
P2 N1 . 1.5873(15) ?
P2 C81 . 1.8005(17) ?
P2 C61 . 1.8035(17) ?
P2 C71 . 1.8040(18) ?
C1 C2 . 1.366(2) ?
C1 C7A . 1.452(3) ?
C1 C8 . 1.515(2) ?
C2 C3 . 1.458(2) ?
C2 H2 . 0.95 ?
C3 C3A . 1.469(2) ?
C3A C4 . 1.394(3) ?
C3A C7A . 1.427(2) ?
C4 C5 . 1.395(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.394(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.384(3) ?
C6 H6 . 0.95 ?
C7 C7A . 1.403(3) ?
C7 H7 . 0.95 ?
C8 C10 . 1.529(3) ?
C8 C9 . 1.537(3) ?
C8 H8 . 1.0 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.387(2) ?
C11 C16 . 1.392(2) ?
C12 F12 . 1.353(2) ?
C12 C13 . 1.382(2) ?
C13 F13 . 1.343(2) ?
C13 C14 . 1.377(3) ?
C14 F14 . 1.341(2) ?
C14 C15 . 1.377(3) ?
C15 F15 . 1.346(2) ?
C15 C16 . 1.380(3) ?
C16 F16 . 1.360(2) ?
C21 C22 . 1.387(3) ?
C21 C26 . 1.390(3) ?
C22 F22 . 1.351(2) ?
C22 C23 . 1.383(3) ?
C23 F23 . 1.344(2) ?
C23 C24 . 1.377(3) ?
C24 F24 . 1.342(2) ?
C24 C25 . 1.378(3) ?
C25 F25 . 1.349(2) ?
C25 C26 . 1.378(3) ?
C26 F26 . 1.354(2) ?
C31 C32 . 1.392(2) ?
C31 C36 . 1.398(2) ?
C32 C33 . 1.391(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.387(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.389(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.385(2) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C42 . 1.395(3) ?
C41 C46 . 1.403(2) ?
C42 C43 . 1.393(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.388(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.387(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.383(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C51 C52 . 1.395(2) ?
C51 C56 . 1.400(3) ?
C52 C53 . 1.392(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.386(3) ?
C53 H53 . 0.95 ?
C54 C55 . 1.388(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.389(3) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C61 C66 . 1.396(2) ?
C61 C62 . 1.397(2) ?
C62 C63 . 1.386(3) ?
C62 H62 . 0.95 ?
C63 C64 . 1.386(3) ?
C63 H63 . 0.95 ?
C64 C65 . 1.386(3) ?
C64 H64 . 0.95 ?
C65 C66 . 1.386(3) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C71 C72 . 1.396(2) ?
C71 C76 . 1.397(3) ?
C72 C73 . 1.393(3) ?
C72 H72 . 0.95 ?
C73 C74 . 1.383(3) ?
C73 H73 . 0.95 ?
C74 C75 . 1.388(3) ?
C74 H74 . 0.95 ?
C75 C76 . 1.384(3) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C86 . 1.392(2) ?
C81 C82 . 1.399(2) ?
C82 C83 . 1.386(3) ?
C82 H82 . 0.95 ?
C83 C84 . 1.390(3) ?
C83 H83 . 0.95 ?
C84 C85 . 1.384(3) ?
C84 H84 . 0.95 ?
C85 C86 . 1.395(3) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 B1 C21 . . 126.78(16) ?
C3 B1 C11 . . 120.83(16) ?
C21 B1 C11 . . 112.39(15) ?
N1 P1 C31 . . 109.24(8) ?
N1 P1 C41 . . 109.25(8) ?
C31 P1 C41 . . 108.38(8) ?
N1 P1 C51 . . 115.26(8) ?
C31 P1 C51 . . 106.30(8) ?
C41 P1 C51 . . 108.20(8) ?
N1 P2 C81 . . 108.57(8) ?
N1 P2 C61 . . 114.31(8) ?
C81 P2 C61 . . 105.04(8) ?
N1 P2 C71 . . 112.05(8) ?
C81 P2 C71 . . 105.96(8) ?
C61 P2 C71 . . 110.32(8) ?
P2 N1 P1 . . 135.97(10) ?
C2 C1 C7A . . 106.82(15) ?
C2 C1 C8 . . 129.08(17) ?
C7A C1 C8 . . 124.06(16) ?
C1 C2 C3 . . 112.58(16) ?
C1 C2 H2 . . 123.7 ?
C3 C2 H2 . . 123.7 ?
C2 C3 B1 . . 125.39(16) ?
C2 C3 C3A . . 103.73(15) ?
B1 C3 C3A . . 130.79(16) ?
C4 C3A C7A . . 118.99(16) ?
C4 C3A C3 . . 132.77(17) ?
C7A C3A C3 . . 108.24(15) ?
C3A C4 C5 . . 119.89(18) ?
C3A C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 120.67(18) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C7 C6 C5 . . 120.71(17) ?
C7 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
C6 C7 C7A . . 119.24(17) ?
C6 C7 H7 . . 120.4 ?
C7A C7 H7 . . 120.4 ?
C7 C7A C3A . . 120.39(17) ?
C7 C7A C1 . . 130.97(17) ?
C3A C7A C1 . . 108.59(15) ?
C1 C8 C10 . . 112.93(15) ?
C1 C8 C9 . . 111.72(16) ?
C10 C8 C9 . . 110.50(16) ?
C1 C8 H8 . . 107.1 ?
C10 C8 H8 . . 107.1 ?
C9 C8 H8 . . 107.1 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C16 . . 114.26(16) ?
C12 C11 B1 . . 123.88(15) ?
C16 C11 B1 . . 121.79(15) ?
F12 C12 C13 . . 116.75(15) ?
F12 C12 C11 . . 119.54(15) ?
C13 C12 C11 . . 123.68(16) ?
F13 C13 C14 . . 119.41(16) ?
F13 C13 C12 . . 121.06(16) ?
C14 C13 C12 . . 119.51(16) ?
F14 C14 C13 . . 120.15(16) ?
F14 C14 C15 . . 120.47(16) ?
C13 C14 C15 . . 119.38(16) ?
F15 C15 C14 . . 119.62(16) ?
F15 C15 C16 . . 121.09(16) ?
C14 C15 C16 . . 119.29(16) ?
F16 C16 C15 . . 117.14(15) ?
F16 C16 C11 . . 119.01(15) ?
C15 C16 C11 . . 123.84(16) ?
C22 C21 C26 . . 114.54(16) ?
C22 C21 B1 . . 125.25(16) ?
C26 C21 B1 . . 119.99(16) ?
F22 C22 C23 . . 116.79(16) ?
F22 C22 C21 . . 119.70(16) ?
C23 C22 C21 . . 123.48(17) ?
F23 C23 C24 . . 119.51(17) ?
F23 C23 C22 . . 121.05(18) ?
C24 C23 C22 . . 119.41(17) ?
F24 C24 C23 . . 120.52(18) ?
F24 C24 C25 . . 119.91(18) ?
C23 C24 C25 . . 119.56(17) ?
F25 C25 C24 . . 119.92(17) ?
F25 C25 C26 . . 120.89(18) ?
C24 C25 C26 . . 119.18(18) ?
F26 C26 C25 . . 116.69(16) ?
F26 C26 C21 . . 119.49(16) ?
C25 C26 C21 . . 123.82(17) ?
C32 C31 C36 . . 120.03(16) ?
C32 C31 P1 . . 119.93(13) ?
C36 C31 P1 . . 120.02(13) ?
C33 C32 C31 . . 119.71(16) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
C34 C33 C32 . . 119.95(16) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.52(17) ?
C33 C34 H34 . . 119.7 ?
C35 C34 H34 . . 119.7 ?
C36 C35 C34 . . 119.75(17) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C31 . . 120.01(16) ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
C42 C41 C46 . . 119.41(17) ?
C42 C41 P1 . . 122.28(14) ?
C46 C41 P1 . . 118.23(14) ?
C43 C42 C41 . . 119.87(17) ?
C43 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
C44 C43 C42 . . 120.30(18) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C45 C44 C43 . . 119.83(18) ?
C45 C44 H44 . . 120.1 ?
C43 C44 H44 . . 120.1 ?
C46 C45 C44 . . 120.43(18) ?
C46 C45 H45 . . 119.8 ?
C44 C45 H45 . . 119.8 ?
C45 C46 C41 . . 120.07(18) ?
C45 C46 H46 . . 120.0 ?
C41 C46 H46 . . 120.0 ?
C52 C51 C56 . . 119.59(16) ?
C52 C51 P1 . . 122.21(14) ?
C56 C51 P1 . . 118.18(13) ?
C53 C52 C51 . . 119.92(17) ?
C53 C52 H52 . . 120.0 ?
C51 C52 H52 . . 120.0 ?
C54 C53 C52 . . 120.30(17) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C53 C54 C55 . . 120.01(17) ?
C53 C54 H54 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C54 C55 C56 . . 120.24(18) ?
C54 C55 H55 . . 119.9 ?
C56 C55 H55 . . 119.9 ?
C55 C56 C51 . . 119.94(17) ?
C55 C56 H56 . . 120.0 ?
C51 C56 H56 . . 120.0 ?
C66 C61 C62 . . 119.66(16) ?
C66 C61 P2 . . 122.55(14) ?
C62 C61 P2 . . 117.47(13) ?
C63 C62 C61 . . 120.50(17) ?
C63 C62 H62 . . 119.7 ?
C61 C62 H62 . . 119.7 ?
C64 C63 C62 . . 119.55(17) ?
C64 C63 H63 . . 120.2 ?
C62 C63 H63 . . 120.2 ?
C63 C64 C65 . . 120.24(17) ?
C63 C64 H64 . . 119.9 ?
C65 C64 H64 . . 119.9 ?
C64 C65 C66 . . 120.67(17) ?
C64 C65 H65 . . 119.7 ?
C66 C65 H65 . . 119.7 ?
C65 C66 C61 . . 119.38(17) ?
C65 C66 H66 . . 120.3 ?
C61 C66 H66 . . 120.3 ?
C72 C71 C76 . . 119.62(17) ?
C72 C71 P2 . . 118.10(14) ?
C76 C71 P2 . . 121.88(14) ?
C73 C72 C71 . . 119.82(17) ?
C73 C72 H72 . . 120.1 ?
C71 C72 H72 . . 120.1 ?
C74 C73 C72 . . 120.18(18) ?
C74 C73 H73 . . 119.9 ?
C72 C73 H73 . . 119.9 ?
C73 C74 C75 . . 120.12(18) ?
C73 C74 H74 . . 119.9 ?
C75 C74 H74 . . 119.9 ?
C76 C75 C74 . . 120.22(18) ?
C76 C75 H75 . . 119.9 ?
C74 C75 H75 . . 119.9 ?
C75 C76 C71 . . 120.04(17) ?
C75 C76 H76 . . 120.0 ?
C71 C76 H76 . . 120.0 ?
C86 C81 C82 . . 120.34(16) ?
C86 C81 P2 . . 121.18(13) ?
C82 C81 P2 . . 118.47(13) ?
C83 C82 C81 . . 120.07(17) ?
C83 C82 H82 . . 120.0 ?
C81 C82 H82 . . 120.0 ?
C82 C83 C84 . . 119.57(17) ?
C82 C83 H83 . . 120.2 ?
C84 C83 H83 . . 120.2 ?
C85 C84 C83 . . 120.51(17) ?
C85 C84 H84 . . 119.7 ?
C83 C84 H84 . . 119.7 ?
C84 C85 C86 . . 120.44(18) ?
C84 C85 H85 . . 119.8 ?
C86 C85 H85 . . 119.8 ?
C81 C86 C85 . . 119.07(17) ?
C81 C86 H86 . . 120.5 ?
C85 C86 H86 . . 120.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C81 P2 N1 P1 . . . . -162.51(13) ?
C61 P2 N1 P1 . . . . -45.63(17) ?
C71 P2 N1 P1 . . . . 80.81(15) ?
C31 P1 N1 P2 . . . . -127.54(14) ?
C41 P1 N1 P2 . . . . 114.07(14) ?
C51 P1 N1 P2 . . . . -7.97(17) ?
C7A C1 C2 C3 . . . . -1.6(2) ?
C8 C1 C2 C3 . . . . -179.26(17) ?
C1 C2 C3 B1 . . . . 177.67(17) ?
C1 C2 C3 C3A . . . . 0.59(19) ?
C21 B1 C3 C2 . . . . -179.77(16) ?
C11 B1 C3 C2 . . . . -1.1(3) ?
C21 B1 C3 C3A . . . . -3.5(3) ?
C11 B1 C3 C3A . . . . 175.18(16) ?
C2 C3 C3A C4 . . . . -179.61(18) ?
B1 C3 C3A C4 . . . . 3.5(3) ?
C2 C3 C3A C7A . . . . 0.66(18) ?
B1 C3 C3A C7A . . . . -176.19(18) ?
C7A C3A C4 C5 . . . . 1.6(3) ?
C3 C3A C4 C5 . . . . -178.13(18) ?
C3A C4 C5 C6 . . . . 1.3(3) ?
C4 C5 C6 C7 . . . . -2.0(3) ?
C5 C6 C7 C7A . . . . -0.1(3) ?
C6 C7 C7A C3A . . . . 3.0(3) ?
C6 C7 C7A C1 . . . . -179.95(17) ?
C4 C3A C7A C7 . . . . -3.7(2) ?
C3 C3A C7A C7 . . . . 176.05(15) ?
C4 C3A C7A C1 . . . . 178.62(15) ?
C3 C3A C7A C1 . . . . -1.61(19) ?
C2 C1 C7A C7 . . . . -175.37(18) ?
C8 C1 C7A C7 . . . . 2.5(3) ?
C2 C1 C7A C3A . . . . 1.95(19) ?
C8 C1 C7A C3A . . . . 179.79(16) ?
C2 C1 C8 C10 . . . . 11.5(3) ?
C7A C1 C8 C10 . . . . -165.82(16) ?
C2 C1 C8 C9 . . . . -113.8(2) ?
C7A C1 C8 C9 . . . . 68.9(2) ?
C3 B1 C11 C12 . . . . -70.9(2) ?
C21 B1 C11 C12 . . . . 107.97(19) ?
C3 B1 C11 C16 . . . . 112.0(2) ?
C21 B1 C11 C16 . . . . -69.1(2) ?
C16 C11 C12 F12 . . . . 177.38(15) ?
B1 C11 C12 F12 . . . . 0.1(3) ?
C16 C11 C12 C13 . . . . -0.7(3) ?
B1 C11 C12 C13 . . . . -178.04(16) ?
F12 C12 C13 F13 . . . . -0.6(2) ?
C11 C12 C13 F13 . . . . 177.57(16) ?
F12 C12 C13 C14 . . . . -178.96(15) ?
C11 C12 C13 C14 . . . . -0.8(3) ?
F13 C13 C14 F14 . . . . 2.2(3) ?
C12 C13 C14 F14 . . . . -179.36(15) ?
F13 C13 C14 C15 . . . . -177.19(16) ?
C12 C13 C14 C15 . . . . 1.2(3) ?
F14 C14 C15 F15 . . . . 0.3(3) ?
C13 C14 C15 F15 . . . . 179.75(16) ?
F14 C14 C15 C16 . . . . -179.50(16) ?
C13 C14 C15 C16 . . . . -0.1(3) ?
F15 C15 C16 F16 . . . . -1.1(3) ?
C14 C15 C16 F16 . . . . 178.68(15) ?
F15 C15 C16 C11 . . . . 178.57(16) ?
C14 C15 C16 C11 . . . . -1.6(3) ?
C12 C11 C16 F16 . . . . -178.34(15) ?
B1 C11 C16 F16 . . . . -1.0(2) ?
C12 C11 C16 C15 . . . . 2.0(3) ?
B1 C11 C16 C15 . . . . 179.33(16) ?
C3 B1 C21 C22 . . . . -64.8(3) ?
C11 B1 C21 C22 . . . . 116.38(19) ?
C3 B1 C21 C26 . . . . 120.9(2) ?
C11 B1 C21 C26 . . . . -57.9(2) ?
C26 C21 C22 F22 . . . . 178.21(15) ?
B1 C21 C22 F22 . . . . 3.7(3) ?
C26 C21 C22 C23 . . . . 0.4(3) ?
B1 C21 C22 C23 . . . . -174.13(17) ?
F22 C22 C23 F23 . . . . 0.7(3) ?
C21 C22 C23 F23 . . . . 178.53(16) ?
F22 C22 C23 C24 . . . . -177.22(16) ?
C21 C22 C23 C24 . . . . 0.6(3) ?
F23 C23 C24 F24 . . . . -0.3(3) ?
C22 C23 C24 F24 . . . . 177.61(16) ?
F23 C23 C24 C25 . . . . -179.09(17) ?
C22 C23 C24 C25 . . . . -1.2(3) ?
F24 C24 C25 F25 . . . . 1.7(3) ?
C23 C24 C25 F25 . . . . -179.56(17) ?
F24 C24 C25 C26 . . . . -178.15(17) ?
C23 C24 C25 C26 . . . . 0.6(3) ?
F25 C25 C26 F26 . . . . 0.6(3) ?
C24 C25 C26 F26 . . . . -179.62(16) ?
F25 C25 C26 C21 . . . . -179.32(17) ?
C24 C25 C26 C21 . . . . 0.5(3) ?
C22 C21 C26 F26 . . . . 179.13(15) ?
B1 C21 C26 F26 . . . . -6.0(3) ?
C22 C21 C26 C25 . . . . -1.0(3) ?
B1 C21 C26 C25 . . . . 173.87(17) ?
N1 P1 C31 C32 . . . . -22.14(17) ?
C41 P1 C31 C32 . . . . 96.80(15) ?
C51 P1 C31 C32 . . . . -147.10(14) ?
N1 P1 C31 C36 . . . . 156.46(14) ?
C41 P1 C31 C36 . . . . -84.60(16) ?
C51 P1 C31 C36 . . . . 31.51(16) ?
C36 C31 C32 C33 . . . . -0.7(3) ?
P1 C31 C32 C33 . . . . 177.94(13) ?
C31 C32 C33 C34 . . . . -0.7(3) ?
C32 C33 C34 C35 . . . . 1.2(3) ?
C33 C34 C35 C36 . . . . -0.3(3) ?
C34 C35 C36 C31 . . . . -1.0(3) ?
C32 C31 C36 C35 . . . . 1.5(3) ?
P1 C31 C36 C35 . . . . -177.07(14) ?
N1 P1 C41 C42 . . . . 119.35(15) ?
C31 P1 C41 C42 . . . . 0.42(17) ?
C51 P1 C41 C42 . . . . -114.44(15) ?
N1 P1 C41 C46 . . . . -57.53(16) ?
C31 P1 C41 C46 . . . . -176.46(13) ?
C51 P1 C41 C46 . . . . 68.67(15) ?
C46 C41 C42 C43 . . . . 2.1(3) ?
P1 C41 C42 C43 . . . . -174.71(14) ?
C41 C42 C43 C44 . . . . -2.4(3) ?
C42 C43 C44 C45 . . . . 0.1(3) ?
C43 C44 C45 C46 . . . . 2.5(3) ?
C44 C45 C46 C41 . . . . -2.7(3) ?
C42 C41 C46 C45 . . . . 0.4(3) ?
P1 C41 C46 C45 . . . . 177.35(14) ?
N1 P1 C51 C52 . . . . 110.02(15) ?
C31 P1 C51 C52 . . . . -128.81(15) ?
C41 P1 C51 C52 . . . . -12.59(17) ?
N1 P1 C51 C56 . . . . -68.41(16) ?
C31 P1 C51 C56 . . . . 52.76(16) ?
C41 P1 C51 C56 . . . . 168.98(14) ?
C56 C51 C52 C53 . . . . 1.1(3) ?
P1 C51 C52 C53 . . . . -177.29(14) ?
C51 C52 C53 C54 . . . . -1.3(3) ?
C52 C53 C54 C55 . . . . 0.5(3) ?
C53 C54 C55 C56 . . . . 0.5(3) ?
C54 C55 C56 C51 . . . . -0.7(3) ?
C52 C51 C56 C55 . . . . -0.1(3) ?
P1 C51 C56 C55 . . . . 178.39(14) ?
N1 P2 C61 C66 . . . . 89.40(16) ?
C81 P2 C61 C66 . . . . -151.71(15) ?
C71 P2 C61 C66 . . . . -37.94(17) ?
N1 P2 C61 C62 . . . . -84.03(15) ?
C81 P2 C61 C62 . . . . 34.86(16) ?
C71 P2 C61 C62 . . . . 148.64(14) ?
C66 C61 C62 C63 . . . . -0.1(3) ?
P2 C61 C62 C63 . . . . 173.48(14) ?
C61 C62 C63 C64 . . . . 0.2(3) ?
C62 C63 C64 C65 . . . . -0.2(3) ?
C63 C64 C65 C66 . . . . 0.2(3) ?
C64 C65 C66 C61 . . . . -0.1(3) ?
C62 C61 C66 C65 . . . . 0.1(3) ?
P2 C61 C66 C65 . . . . -173.19(14) ?
N1 P2 C71 C72 . . . . 25.16(16) ?
C81 P2 C71 C72 . . . . -93.08(15) ?
C61 P2 C71 C72 . . . . 153.73(14) ?
N1 P2 C71 C76 . . . . -162.15(14) ?
C81 P2 C71 C76 . . . . 79.61(16) ?
C61 P2 C71 C76 . . . . -33.57(17) ?
C76 C71 C72 C73 . . . . 0.0(3) ?
P2 C71 C72 C73 . . . . 172.92(14) ?
C71 C72 C73 C74 . . . . -0.5(3) ?
C72 C73 C74 C75 . . . . 0.7(3) ?
C73 C74 C75 C76 . . . . -0.5(3) ?
C74 C75 C76 C71 . . . . 0.0(3) ?
C72 C71 C76 C75 . . . . 0.2(3) ?
P2 C71 C76 C75 . . . . -172.37(14) ?
N1 P2 C81 C86 . . . . -1.21(17) ?
C61 P2 C81 C86 . . . . -123.89(15) ?
C71 P2 C81 C86 . . . . 119.32(15) ?
N1 P2 C81 C82 . . . . 178.19(13) ?
C61 P2 C81 C82 . . . . 55.51(16) ?
C71 P2 C81 C82 . . . . -61.28(15) ?
C86 C81 C82 C83 . . . . 0.1(3) ?
P2 C81 C82 C83 . . . . -179.32(14) ?
C81 C82 C83 C84 . . . . -0.3(3) ?
C82 C83 C84 C85 . . . . 0.3(3) ?
C83 C84 C85 C86 . . . . 0.1(3) ?
C82 C81 C86 C85 . . . . 0.2(3) ?
P2 C81 C86 C85 . . . . 179.63(15) ?
C84 C85 C86 C81 . . . . -0.3(3) ?

####################################################################### 
# 
# 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_erk7872
_database_code_depnum_ccdc_archive 'CCDC 1427497'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H21 B2 F20 Li'
_chemical_formula_iupac          ?
_chemical_formula_weight         946.16

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4396(4)
_cell_length_b                   10.5005(4)
_cell_length_c                   19.6063(7)
_cell_angle_alpha                91.665(2)
_cell_angle_beta                 101.678(2)
_cell_angle_gamma                111.232(2)
_cell_volume                     1949.53(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4534
_cell_measurement_theta_min      4.5463
_cell_measurement_theta_max      62.3573
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944

_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29810
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_theta_min         4.55
_diffrn_reflns_theta_max         62.58
_diffrn_reflns_theta_full        62.58
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             6061
_reflns_number_gt                4420
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1274
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         6061
_refine_ls_number_parameters     602
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+0.6396P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.5-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.2681(6) 0.0670(6) 0.2579(3) 0.0317(13) Uani d . . . 1 . .
B B1 0.4054(3) 0.3956(3) 0.25252(19) 0.0203(7) Uani d . . . 1 . .
B B2 0.5823(4) 0.4417(3) 0.22583(19) 0.0214(8) Uani d . . . 1 . .
H H1 0.508(3) 0.507(3) 0.2446(14) 0.016(7) Uiso d . . . 1 . .
C C1 0.4098(3) 0.0646(3) 0.17401(18) 0.0298(8) Uani d . . . 1 . .
C C2 0.3969(3) 0.1865(3) 0.16774(17) 0.0245(7) Uani d . . . 1 . .
H H2 0.3454 0.2072 0.1267 0.029 Uiso calc U . R 1 . .
C C3 0.4719(3) 0.2861(3) 0.23202(16) 0.0207(7) Uani d . . . 1 . .
C C3A 0.5287(3) 0.2019(3) 0.28069(17) 0.0239(7) Uani d . . . 1 . .
C C4 0.6020(3) 0.2292(3) 0.34971(18) 0.0305(8) Uani d . . . 1 . .
H H4 0.6252 0.3162 0.375 0.037 Uiso calc U . R 1 . .
C C5 0.6423(3) 0.1282(3) 0.38265(19) 0.0348(8) Uani d . . . 1 . .
H H5 0.6921 0.1464 0.4303 0.042 Uiso calc U . R 1 . .
C C6 0.6091(3) 0.0020(3) 0.3454(2) 0.0363(9) Uani d . . . 1 . .
H H6 0.6386 -0.0649 0.368 0.044 Uiso calc U . R 1 . .
C C7 0.5356(3) -0.0288(3) 0.27752(19) 0.0328(8) Uani d . . . 1 . .
H H7 0.5133 -0.1162 0.253 0.039 Uiso calc U . R 1 . .
C C7A 0.4932(3) 0.0706(3) 0.24412(19) 0.0304(8) Uani d . . . 1 . .
C C8 0.3607(4) -0.0562(3) 0.11667(19) 0.0354(8) Uani d . . . 1 . .
H H8 0.3185 -0.1428 0.1379 0.043 Uiso calc U . R 1 . .
C C9 0.4883(5) -0.0619(4) 0.0932(2) 0.0513(11) Uani d . . . 1 . .
H H9A 0.4586 -0.1411 0.0579 0.077 Uiso calc U . R 1 . .
H H9B 0.5558 -0.071 0.1336 0.077 Uiso calc U . R 1 . .
H H9C 0.533 0.0228 0.073 0.077 Uiso calc U . R 1 . .
C C10 0.2482(5) -0.0489(4) 0.0558(2) 0.0515(11) Uani d . . . 1 . .
H H10A 0.2879 0.0334 0.0329 0.077 Uiso calc U . R 1 . .
H H10B 0.1682 -0.0447 0.0734 0.077 Uiso calc U . R 1 . .
H H10C 0.216 -0.1309 0.022 0.077 Uiso calc U . R 1 . .
C C11 0.3877(3) 0.4219(3) 0.33093(15) 0.0190(6) Uani d . . . 1 . .
C C12 0.3407(3) 0.3204(3) 0.37379(16) 0.0201(7) Uani d . . . 1 . .
F F12 0.30883(17) 0.18531(16) 0.35109(9) 0.0251(4) Uani d . . . 1 . .
C C13 0.3186(3) 0.3419(3) 0.43942(16) 0.0228(7) Uani d . . . 1 . .
F F13 0.27423(18) 0.23786(18) 0.47748(9) 0.0304(4) Uani d . . . 1 . .
C C14 0.3428(3) 0.4742(3) 0.46530(16) 0.0224(7) Uani d . . . 1 . .
F F14 0.32438(18) 0.50044(18) 0.52875(9) 0.0295(4) Uani d . . . 1 . .
C C15 0.3870(3) 0.5798(3) 0.42479(16) 0.0216(7) Uani d . . . 1 . .
F F15 0.41103(18) 0.70923(17) 0.45033(9) 0.0276(4) Uani d . . . 1 . .
C C16 0.4049(3) 0.5521(3) 0.35928(16) 0.0190(6) Uani d . . . 1 . .
F F16 0.43750(17) 0.65783(16) 0.32018(9) 0.0233(4) Uani d . . . 1 . .
C C21 0.2672(3) 0.3948(3) 0.19670(16) 0.0203(7) Uani d . . . 1 . .
C C22 0.1418(3) 0.2812(3) 0.18568(16) 0.0231(7) Uani d . . . 1 . .
F F22 0.13981(17) 0.16923(16) 0.22097(9) 0.0283(4) Uani d . . . 1 . .
C C23 0.0152(3) 0.2704(3) 0.14438(17) 0.0253(7) Uani d . . . 1 . .
F F23 -0.10043(17) 0.15555(18) 0.13697(10) 0.0347(5) Uani d . . . 1 . .
C C24 0.0085(3) 0.3818(3) 0.11010(17) 0.0260(7) Uani d . . . 1 . .
F F24 -0.11325(18) 0.37658(19) 0.06954(10) 0.0353(5) Uani d . . . 1 . .
C C25 0.1283(3) 0.4991(3) 0.11927(16) 0.0236(7) Uani d . . . 1 . .
F F25 0.12122(18) 0.60865(17) 0.08738(9) 0.0304(4) Uani d . . . 1 . .
C C26 0.2537(3) 0.5038(3) 0.16131(16) 0.0205(7) Uani d . . . 1 . .
F F26 0.36628(17) 0.62280(16) 0.16844(9) 0.0243(4) Uani d . . . 1 . .
C C31 0.7297(3) 0.4917(3) 0.28362(16) 0.0213(7) Uani d . . . 1 . .
C C32 0.8255(3) 0.4302(3) 0.27742(17) 0.0253(7) Uani d . . . 1 . .
F F32 0.79332(18) 0.33530(18) 0.22199(9) 0.0306(4) Uani d . . . 1 . .
C C33 0.9502(3) 0.4569(3) 0.32537(18) 0.0294(8) Uani d . . . 1 . .
F F33 1.03718(19) 0.3918(2) 0.31725(11) 0.0414(5) Uani d . . . 1 . .
C C34 0.9855(3) 0.5505(3) 0.38360(18) 0.0294(8) Uani d . . . 1 . .
F F34 1.10603(18) 0.5777(2) 0.43210(10) 0.0416(5) Uani d . . . 1 . .
C C35 0.8984(3) 0.6191(3) 0.39090(17) 0.0258(7) Uani d . . . 1 . .
F F35 0.93422(18) 0.71260(18) 0.44653(10) 0.0330(5) Uani d . . . 1 . .
C C36 0.7746(3) 0.5896(3) 0.34089(17) 0.0224(7) Uani d . . . 1 . .
F F36 0.69426(16) 0.66143(16) 0.35147(9) 0.0251(4) Uani d . . . 1 . .
C C41 0.6086(3) 0.5002(3) 0.15214(16) 0.0211(7) Uani d . . . 1 . .
C C42 0.6542(3) 0.6428(3) 0.15039(16) 0.0226(7) Uani d . . . 1 . .
F F42 0.65761(18) 0.72305(16) 0.20633(9) 0.0267(4) Uani d . . . 1 . .
C C43 0.7006(3) 0.7088(3) 0.09542(17) 0.0274(7) Uani d . . . 1 . .
F F43 0.7477(2) 0.84732(18) 0.09798(11) 0.0393(5) Uani d . . . 1 . .
C C44 0.7030(3) 0.6332(3) 0.03800(17) 0.0281(7) Uani d . . . 1 . .
F F44 0.7485(2) 0.6949(2) -0.01672(10) 0.0404(5) Uani d . . . 1 . .
C C45 0.6591(3) 0.4926(3) 0.03619(16) 0.0241(7) Uani d . . . 1 . .
F F45 0.65998(18) 0.41752(18) -0.02006(9) 0.0316(4) Uani d . . . 1 . .
C C46 0.6155(3) 0.4301(3) 0.09321(17) 0.0231(7) Uani d . . . 1 . .
F F46 0.58271(19) 0.29312(16) 0.08790(9) 0.0297(4) Uani d . . . 1 . .
C C51 0.0349(4) -0.0734(3) 0.3183(3) 0.0468(11) Uani d . . . 1 . .
C C52 -0.0025(4) -0.1175(4) 0.2472(3) 0.0507(12) Uani d . . . 1 . .
H H52 -0.0786 -0.1012 0.2184 0.061 Uiso calc U . R 1 . .
C C53 0.0675(4) -0.1840(4) 0.2173(2) 0.0486(10) Uani d . . . 1 . .
H H53 0.0393 -0.2138 0.1685 0.058 Uiso calc U . R 1 . .
C C54 0.1783(4) -0.2075(4) 0.2582(2) 0.0459(10) Uani d . . . 1 . .
H H54 0.2272 -0.2535 0.2379 0.055 Uiso calc U . R 1 . .
C C55 0.2187(4) -0.1637(3) 0.3297(2) 0.0391(9) Uani d . . . 1 . .
H H55 0.2957 -0.1795 0.358 0.047 Uiso calc U . R 1 . .
C C56 0.1485(4) -0.0978(3) 0.3598(2) 0.0409(9) Uani d . . . 1 . .
H H56 0.1767 -0.0687 0.4087 0.049 Uiso calc U . R 1 . .
C C57 -0.0434(5) 0.0013(5) 0.3496(3) 0.0857(19) Uani d . . . 1 . .
H H57A 0.0111 0.1006 0.3553 0.128 Uiso calc U . R 1 . .
H H57B -0.0557 -0.0294 0.3954 0.128 Uiso calc U . R 1 . .
H H57C -0.1361 -0.019 0.3183 0.128 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 F22 . 2.041(6) ?
Li1 F12 . 2.058(6) ?
Li1 C7A . 2.406(6) ?
Li1 C1 . 2.430(7) ?
Li1 C3A . 2.508(6) ?
Li1 C2 . 2.525(6) ?
Li1 C3 . 2.653(6) ?
Li1 C53 . 2.678(7) ?
Li1 C54 . 2.690(6) ?
Li1 C52 . 2.747(6) ?
Li1 C55 . 2.775(6) ?
B1 C11 . 1.613(5) ?
B1 C3 . 1.621(4) ?
B1 C21 . 1.622(4) ?
B1 B2 . 1.918(5) ?
B1 H1 . 1.31(3) ?
B2 C31 . 1.613(4) ?
B2 C41 . 1.622(5) ?
B2 C3 . 1.648(4) ?
B2 H1 . 1.30(3) ?
C1 C2 . 1.341(4) ?
C1 C7A . 1.457(5) ?
C1 C8 . 1.533(5) ?
C2 C3 . 1.492(4) ?
C2 H2 . 0.95 ?
C3 C3A . 1.498(4) ?
C3A C4 . 1.378(5) ?
C3A C7A . 1.420(4) ?
C4 C5 . 1.404(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.359(5) ?
C6 H6 . 0.95 ?
C7 C7A . 1.404(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.513(5) ?
C8 C10 . 1.520(5) ?
C8 H8 . 1.0 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.386(4) ?
C11 C16 . 1.396(4) ?
C12 F12 . 1.372(3) ?
C12 C13 . 1.379(4) ?
C13 F13 . 1.336(3) ?
C13 C14 . 1.379(4) ?
C14 F14 . 1.333(3) ?
C14 C15 . 1.379(4) ?
C15 F15 . 1.351(3) ?
C15 C16 . 1.372(4) ?
C16 F16 . 1.349(3) ?
C21 C22 . 1.387(4) ?
C21 C26 . 1.391(4) ?
C22 C23 . 1.367(4) ?
C22 F22 . 1.377(3) ?
C23 F23 . 1.340(3) ?
C23 C24 . 1.383(4) ?
C24 F24 . 1.337(3) ?
C24 C25 . 1.376(4) ?
C25 F25 . 1.343(3) ?
C25 C26 . 1.382(4) ?
C26 F26 . 1.350(3) ?
C31 C36 . 1.381(4) ?
C31 C32 . 1.394(4) ?
C32 F32 . 1.354(4) ?
C32 C33 . 1.372(4) ?
C33 F33 . 1.348(4) ?
C33 C34 . 1.381(5) ?
C34 F34 . 1.345(4) ?
C34 C35 . 1.373(4) ?
C35 F35 . 1.342(3) ?
C35 C36 . 1.381(4) ?
C36 F36 . 1.355(3) ?
C41 C46 . 1.380(4) ?
C41 C42 . 1.401(4) ?
C42 F42 . 1.350(3) ?
C42 C43 . 1.374(4) ?
C43 F43 . 1.352(3) ?
C43 C44 . 1.368(5) ?
C44 F44 . 1.349(4) ?
C44 C45 . 1.375(4) ?
C45 F45 . 1.341(3) ?
C45 C46 . 1.386(4) ?
C46 F46 . 1.348(3) ?
C51 C52 . 1.386(6) ?
C51 C56 . 1.406(5) ?
C51 C57 . 1.516(6) ?
C52 C53 . 1.373(6) ?
C52 H52 . 0.95 ?
C53 C54 . 1.373(5) ?
C53 H53 . 0.95 ?
C54 C55 . 1.391(5) ?
C54 H54 . 0.95 ?
C55 C56 . 1.372(5) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F22 Li1 F12 . . 84.5(2) ?
F22 Li1 C7A . . 135.9(3) ?
F12 Li1 C7A . . 105.8(2) ?
F22 Li1 C1 . . 108.6(3) ?
F12 Li1 C1 . . 133.1(3) ?
C7A Li1 C1 . . 35.06(14) ?
F22 Li1 C3A . . 116.5(2) ?
F12 Li1 C3A . . 77.04(19) ?
C7A Li1 C3A . . 33.52(13) ?
C1 Li1 C3A . . 56.54(16) ?
F22 Li1 C2 . . 82.1(2) ?
F12 Li1 C2 . . 115.6(2) ?
C7A Li1 C2 . . 54.53(16) ?
C1 Li1 C2 . . 31.34(12) ?
C3A Li1 C2 . . 55.04(15) ?
F22 Li1 C3 . . 84.5(2) ?
F12 Li1 C3 . . 82.85(19) ?
C7A Li1 C3 . . 55.51(15) ?
C1 Li1 C3 . . 55.18(15) ?
C3A Li1 C3 . . 33.59(11) ?
C2 Li1 C3 . . 33.38(12) ?
F22 Li1 C53 . . 94.9(2) ?
F12 Li1 C53 . . 126.3(3) ?
C7A Li1 C53 . . 110.8(2) ?
C1 Li1 C53 . . 98.1(2) ?
C3A Li1 C53 . . 143.8(3) ?
C2 Li1 C53 . . 117.5(3) ?
C3 Li1 C53 . . 150.8(3) ?
F22 Li1 C54 . . 124.1(2) ?
F12 Li1 C54 . . 118.1(3) ?
C7A Li1 C54 . . 89.3(2) ?
C1 Li1 C54 . . 92.1(2) ?
C3A Li1 C54 . . 118.2(2) ?
C2 Li1 C54 . . 121.5(3) ?
C3 Li1 C54 . . 144.0(2) ?
C53 Li1 C54 . . 29.65(13) ?
F22 Li1 C52 . . 74.39(18) ?
F12 Li1 C52 . . 102.8(2) ?
C7A Li1 C52 . . 139.7(3) ?
C1 Li1 C52 . . 124.1(3) ?
C3A Li1 C52 . . 168.9(3) ?
C2 Li1 C52 . . 132.4(3) ?
C3 Li1 C52 . . 157.4(3) ?
C53 Li1 C52 . . 29.28(14) ?
C54 Li1 C52 . . 51.82(15) ?
F22 Li1 C55 . . 130.7(3) ?
F12 Li1 C55 . . 89.0(2) ?
C7A Li1 C55 . . 92.9(2) ?
C1 Li1 C55 . . 111.1(2) ?
C3A Li1 C55 . . 109.4(2) ?
C2 Li1 C55 . . 142.4(2) ?
C3 Li1 C55 . . 143.0(2) ?
C53 Li1 C55 . . 51.95(15) ?
C54 Li1 C55 . . 29.44(13) ?
C52 Li1 C55 . . 59.58(16) ?
C11 B1 C3 . . 122.0(3) ?
C11 B1 C21 . . 109.1(2) ?
C3 B1 C21 . . 116.0(3) ?
C11 B1 B2 . . 125.0(2) ?
C3 B1 B2 . . 54.73(17) ?
C21 B1 B2 . . 120.2(3) ?
C11 B1 H1 . . 104.7(13) ?
C3 B1 H1 . . 97.1(12) ?
C21 B1 H1 . . 104.9(12) ?
B2 B1 H1 . . 42.4(12) ?
C31 B2 C41 . . 110.0(2) ?
C31 B2 C3 . . 114.1(2) ?
C41 B2 C3 . . 123.9(3) ?
C31 B2 B1 . . 121.5(3) ?
C41 B2 B1 . . 123.2(2) ?
C3 B2 B1 . . 53.45(17) ?
C31 B2 H1 . . 107.0(12) ?
C41 B2 H1 . . 102.2(13) ?
C3 B2 H1 . . 96.3(12) ?
B1 B2 H1 . . 42.9(12) ?
C2 C1 C7A . . 107.8(3) ?
C2 C1 C8 . . 127.4(3) ?
C7A C1 C8 . . 124.6(3) ?
C2 C1 Li1 . . 78.3(2) ?
C7A C1 Li1 . . 71.6(2) ?
C8 C1 Li1 . . 120.7(2) ?
C1 C2 C3 . . 112.9(3) ?
C1 C2 Li1 . . 70.4(2) ?
C3 C2 Li1 . . 78.0(2) ?
C1 C2 H2 . . 123.6 ?
C3 C2 H2 . . 123.6 ?
Li1 C2 H2 . . 119.4 ?
C2 C3 C3A . . 102.1(2) ?
C2 C3 B1 . . 118.7(2) ?
C3A C3 B1 . . 126.6(3) ?
C2 C3 B2 . . 120.0(3) ?
C3A C3 B2 . . 116.9(2) ?
B1 C3 B2 . . 71.8(2) ?
C2 C3 Li1 . . 68.6(2) ?
C3A C3 Li1 . . 67.86(19) ?
B1 C3 Li1 . . 95.3(2) ?
B2 C3 Li1 . . 166.8(2) ?
C4 C3A C7A . . 119.3(3) ?
C4 C3A C3 . . 132.4(3) ?
C7A C3A C3 . . 108.4(3) ?
C4 C3A Li1 . . 116.6(3) ?
C7A C3A Li1 . . 69.3(2) ?
C3 C3A Li1 . . 78.6(2) ?
C3A C4 C5 . . 119.8(3) ?
C3A C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 119.8(3) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C7 C6 C5 . . 121.8(3) ?
C7 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
C6 C7 C7A . . 119.0(3) ?
C6 C7 H7 . . 120.5 ?
C7A C7 H7 . . 120.5 ?
C7 C7A C3A . . 120.2(3) ?
C7 C7A C1 . . 130.9(3) ?
C3A C7A C1 . . 108.8(3) ?
C7 C7A Li1 . . 114.7(3) ?
C3A C7A Li1 . . 77.2(2) ?
C1 C7A Li1 . . 73.4(2) ?
C9 C8 C10 . . 112.2(3) ?
C9 C8 C1 . . 108.8(3) ?
C10 C8 C1 . . 112.4(3) ?
C9 C8 H8 . . 107.7 ?
C10 C8 H8 . . 107.7 ?
C1 C8 H8 . . 107.7 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C16 . . 113.0(3) ?
C12 C11 B1 . . 125.3(3) ?
C16 C11 B1 . . 121.4(3) ?
F12 C12 C13 . . 114.5(2) ?
F12 C12 C11 . . 120.1(3) ?
C13 C12 C11 . . 125.4(3) ?
C12 F12 Li1 . . 137.9(2) ?
F13 C13 C12 . . 121.4(3) ?
F13 C13 C14 . . 120.2(3) ?
C12 C13 C14 . . 118.4(3) ?
F14 C14 C15 . . 120.0(3) ?
F14 C14 C13 . . 120.7(3) ?
C15 C14 C13 . . 119.2(3) ?
F15 C15 C16 . . 121.0(3) ?
F15 C15 C14 . . 119.1(3) ?
C16 C15 C14 . . 119.8(3) ?
F16 C16 C15 . . 116.9(2) ?
F16 C16 C11 . . 119.1(3) ?
C15 C16 C11 . . 124.0(3) ?
C22 C21 C26 . . 113.1(3) ?
C22 C21 B1 . . 119.7(3) ?
C26 C21 B1 . . 126.9(3) ?
C23 C22 F22 . . 115.4(3) ?
C23 C22 C21 . . 126.0(3) ?
F22 C22 C21 . . 118.6(3) ?
C22 F22 Li1 . . 140.2(2) ?
F23 C23 C22 . . 121.5(3) ?
F23 C23 C24 . . 120.2(3) ?
C22 C23 C24 . . 118.3(3) ?
F24 C24 C25 . . 120.4(3) ?
F24 C24 C23 . . 120.5(3) ?
C25 C24 C23 . . 119.1(3) ?
F25 C25 C24 . . 119.2(3) ?
F25 C25 C26 . . 120.7(3) ?
C24 C25 C26 . . 120.1(3) ?
F26 C26 C25 . . 116.7(2) ?
F26 C26 C21 . . 119.8(3) ?
C25 C26 C21 . . 123.4(3) ?
C36 C31 C32 . . 114.1(3) ?
C36 C31 B2 . . 127.7(3) ?
C32 C31 B2 . . 118.2(3) ?
F32 C32 C33 . . 117.2(3) ?
F32 C32 C31 . . 118.8(3) ?
C33 C32 C31 . . 124.0(3) ?
F33 C33 C32 . . 121.3(3) ?
F33 C33 C34 . . 119.7(3) ?
C32 C33 C34 . . 119.0(3) ?
F34 C34 C35 . . 119.8(3) ?
F34 C34 C33 . . 120.6(3) ?
C35 C34 C33 . . 119.6(3) ?
F35 C35 C34 . . 119.6(3) ?
F35 C35 C36 . . 121.1(3) ?
C34 C35 C36 . . 119.2(3) ?
F36 C36 C35 . . 115.9(3) ?
F36 C36 C31 . . 120.2(3) ?
C35 C36 C31 . . 123.9(3) ?
C46 C41 C42 . . 113.8(3) ?
C46 C41 B2 . . 127.7(3) ?
C42 C41 B2 . . 117.5(3) ?
F42 C42 C43 . . 116.7(3) ?
F42 C42 C41 . . 119.2(3) ?
C43 C42 C41 . . 124.0(3) ?
F43 C43 C44 . . 119.5(3) ?
F43 C43 C42 . . 121.1(3) ?
C44 C43 C42 . . 119.4(3) ?
F44 C44 C43 . . 120.9(3) ?
F44 C44 C45 . . 119.6(3) ?
C43 C44 C45 . . 119.6(3) ?
F45 C45 C44 . . 120.1(3) ?
F45 C45 C46 . . 120.6(3) ?
C44 C45 C46 . . 119.3(3) ?
F46 C46 C41 . . 121.5(3) ?
F46 C46 C45 . . 114.6(3) ?
C41 C46 C45 . . 123.8(3) ?
C52 C51 C56 . . 118.1(4) ?
C52 C51 C57 . . 120.5(4) ?
C56 C51 C57 . . 121.4(4) ?
C53 C52 C51 . . 121.8(4) ?
C53 C52 Li1 . . 72.5(2) ?
C51 C52 Li1 . . 80.2(2) ?
C53 C52 H52 . . 119.1 ?
C51 C52 H52 . . 119.1 ?
Li1 C52 H52 . . 118.9 ?
C52 C53 C54 . . 119.8(4) ?
C52 C53 Li1 . . 78.2(3) ?
C54 C53 Li1 . . 75.6(2) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
Li1 C53 H53 . . 116.8 ?
C53 C54 C55 . . 119.6(4) ?
C53 C54 Li1 . . 74.7(2) ?
C55 C54 Li1 . . 78.7(2) ?
C53 C54 H54 . . 120.2 ?
C55 C54 H54 . . 120.2 ?
Li1 C54 H54 . . 117.2 ?
C56 C55 C54 . . 120.7(3) ?
C56 C55 Li1 . . 79.5(2) ?
C54 C55 Li1 . . 71.9(2) ?
C56 C55 H55 . . 119.6 ?
C54 C55 H55 . . 119.6 ?
Li1 C55 H55 . . 120.0 ?
C55 C56 C51 . . 120.0(4) ?
C55 C56 H56 . . 120.0 ?
C51 C56 H56 . . 120.0 ?
C51 C57 H57A . . 109.5 ?
C51 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C51 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7A C1 C2 C3 . . . . 1.0(4) ?
C8 C1 C2 C3 . . . . -173.0(3) ?
Li1 C1 C2 C3 . . . . 67.1(3) ?
C7A C1 C2 Li1 . . . . -66.1(3) ?
C8 C1 C2 Li1 . . . . 119.9(4) ?
C1 C2 C3 C3A . . . . -2.4(3) ?
Li1 C2 C3 C3A . . . . 60.1(2) ?
C1 C2 C3 B1 . . . . -146.8(3) ?
Li1 C2 C3 B1 . . . . -84.2(3) ?
C1 C2 C3 B2 . . . . 128.7(3) ?
Li1 C2 C3 B2 . . . . -168.8(3) ?
C1 C2 C3 Li1 . . . . -62.5(3) ?
C11 B1 C3 C2 . . . . 132.4(3) ?
C21 B1 C3 C2 . . . . -4.9(4) ?
B2 B1 C3 C2 . . . . -114.8(3) ?
C11 B1 C3 C3A . . . . -2.4(4) ?
C21 B1 C3 C3A . . . . -139.6(3) ?
B2 B1 C3 C3A . . . . 110.4(3) ?
C11 B1 C3 B2 . . . . -112.8(3) ?
C21 B1 C3 B2 . . . . 109.9(3) ?
C11 B1 C3 Li1 . . . . 63.9(3) ?
C21 B1 C3 Li1 . . . . -73.4(3) ?
B2 B1 C3 Li1 . . . . 176.7(2) ?
C31 B2 C3 C2 . . . . -134.5(3) ?
C41 B2 C3 C2 . . . . 4.4(4) ?
B1 B2 C3 C2 . . . . 113.2(3) ?
C31 B2 C3 C3A . . . . -10.2(4) ?
C41 B2 C3 C3A . . . . 128.7(3) ?
B1 B2 C3 C3A . . . . -122.5(3) ?
C31 B2 C3 B1 . . . . 112.3(3) ?
C41 B2 C3 B1 . . . . -108.8(3) ?
C31 B2 C3 Li1 . . . . 97.9(10) ?
C41 B2 C3 Li1 . . . . -123.3(10) ?
B1 B2 C3 Li1 . . . . -14.5(10) ?
C2 C3 C3A C4 . . . . -176.3(3) ?
B1 C3 C3A C4 . . . . -35.8(5) ?
B2 C3 C3A C4 . . . . 50.8(5) ?
Li1 C3 C3A C4 . . . . -115.6(4) ?
C2 C3 C3A C7A . . . . 2.8(3) ?
B1 C3 C3A C7A . . . . 143.3(3) ?
B2 C3 C3A C7A . . . . -130.1(3) ?
Li1 C3 C3A C7A . . . . 63.5(2) ?
C2 C3 C3A Li1 . . . . -60.6(2) ?
B1 C3 C3A Li1 . . . . 79.8(3) ?
B2 C3 C3A Li1 . . . . 166.4(3) ?
C7A C3A C4 C5 . . . . 0.9(5) ?
C3 C3A C4 C5 . . . . 179.9(3) ?
Li1 C3A C4 C5 . . . . 80.9(4) ?
C3A C4 C5 C6 . . . . 0.5(5) ?
C4 C5 C6 C7 . . . . -1.3(5) ?
C5 C6 C7 C7A . . . . 0.5(5) ?
C6 C7 C7A C3A . . . . 0.9(5) ?
C6 C7 C7A C1 . . . . -177.1(3) ?
C6 C7 C7A Li1 . . . . -88.2(4) ?
C4 C3A C7A C7 . . . . -1.6(5) ?
C3 C3A C7A C7 . . . . 179.1(3) ?
Li1 C3A C7A C7 . . . . -111.3(3) ?
C4 C3A C7A C1 . . . . 176.8(3) ?
C3 C3A C7A C1 . . . . -2.4(3) ?
Li1 C3A C7A C1 . . . . 67.2(3) ?
C4 C3A C7A Li1 . . . . 109.6(3) ?
C3 C3A C7A Li1 . . . . -69.6(3) ?
C2 C1 C7A C7 . . . . 179.1(3) ?
C8 C1 C7A C7 . . . . -6.6(6) ?
Li1 C1 C7A C7 . . . . 108.5(4) ?
C2 C1 C7A C3A . . . . 0.9(4) ?
C8 C1 C7A C3A . . . . 175.2(3) ?
Li1 C1 C7A C3A . . . . -69.7(3) ?
C2 C1 C7A Li1 . . . . 70.6(3) ?
C8 C1 C7A Li1 . . . . -115.1(3) ?
C2 C1 C8 C9 . . . . 104.6(4) ?
C7A C1 C8 C9 . . . . -68.6(4) ?
Li1 C1 C8 C9 . . . . -156.4(3) ?
C2 C1 C8 C10 . . . . -20.3(5) ?
C7A C1 C8 C10 . . . . 166.5(3) ?
Li1 C1 C8 C10 . . . . 78.6(4) ?
C3 B1 C11 C12 . . . . -42.1(4) ?
C21 B1 C11 C12 . . . . 97.7(3) ?
B2 B1 C11 C12 . . . . -108.9(3) ?
C3 B1 C11 C16 . . . . 145.1(3) ?
C21 B1 C11 C16 . . . . -75.1(3) ?
B2 B1 C11 C16 . . . . 78.2(4) ?
C16 C11 C12 F12 . . . . 175.3(2) ?
B1 C11 C12 F12 . . . . 1.9(4) ?
C16 C11 C12 C13 . . . . -3.1(4) ?
B1 C11 C12 C13 . . . . -176.4(3) ?
C13 C12 F12 Li1 . . . . 161.9(3) ?
C11 C12 F12 Li1 . . . . -16.6(5) ?
F12 C12 C13 F13 . . . . 2.2(4) ?
C11 C12 C13 F13 . . . . -179.4(3) ?
F12 C12 C13 C14 . . . . -177.6(2) ?
C11 C12 C13 C14 . . . . 0.8(4) ?
F13 C13 C14 F14 . . . . 0.9(4) ?
C12 C13 C14 F14 . . . . -179.3(3) ?
F13 C13 C14 C15 . . . . -179.3(3) ?
C12 C13 C14 C15 . . . . 0.6(4) ?
F14 C14 C15 F15 . . . . 0.0(4) ?
C13 C14 C15 F15 . . . . -179.8(2) ?
F14 C14 C15 C16 . . . . -179.5(3) ?
C13 C14 C15 C16 . . . . 0.6(4) ?
F15 C15 C16 F16 . . . . -4.5(4) ?
C14 C15 C16 F16 . . . . 175.0(2) ?
F15 C15 C16 C11 . . . . 177.2(3) ?
C14 C15 C16 C11 . . . . -3.3(4) ?
C12 C11 C16 F16 . . . . -173.9(2) ?
B1 C11 C16 F16 . . . . -0.3(4) ?
C12 C11 C16 C15 . . . . 4.3(4) ?
B1 C11 C16 C15 . . . . 178.0(3) ?
C11 B1 C21 C22 . . . . -75.8(3) ?
C3 B1 C21 C22 . . . . 66.7(4) ?
B2 B1 C21 C22 . . . . 129.3(3) ?
C11 B1 C21 C26 . . . . 97.5(3) ?
C3 B1 C21 C26 . . . . -120.0(3) ?
B2 B1 C21 C26 . . . . -57.4(4) ?
C26 C21 C22 C23 . . . . 0.7(5) ?
B1 C21 C22 C23 . . . . 174.9(3) ?
C26 C21 C22 F22 . . . . -176.5(3) ?
B1 C21 C22 F22 . . . . -2.3(4) ?
C23 C22 F22 Li1 . . . . 149.1(3) ?
C21 C22 F22 Li1 . . . . -33.3(5) ?
F22 C22 C23 F23 . . . . -2.8(4) ?
C21 C22 C23 F23 . . . . 179.9(3) ?
F22 C22 C23 C24 . . . . 177.0(3) ?
C21 C22 C23 C24 . . . . -0.3(5) ?
F23 C23 C24 F24 . . . . 0.3(5) ?
C22 C23 C24 F24 . . . . -179.5(3) ?
F23 C23 C24 C25 . . . . 179.2(3) ?
C22 C23 C24 C25 . . . . -0.6(5) ?
F24 C24 C25 F25 . . . . 0.5(5) ?
C23 C24 C25 F25 . . . . -178.4(3) ?
F24 C24 C25 C26 . . . . 180.0(3) ?
C23 C24 C25 C26 . . . . 1.1(5) ?
F25 C25 C26 F26 . . . . 0.2(4) ?
C24 C25 C26 F26 . . . . -179.3(3) ?
F25 C25 C26 C21 . . . . 178.8(3) ?
C24 C25 C26 C21 . . . . -0.7(5) ?
C22 C21 C26 F26 . . . . 178.3(3) ?
B1 C21 C26 F26 . . . . 4.7(5) ?
C22 C21 C26 C25 . . . . -0.2(4) ?
B1 C21 C26 C25 . . . . -173.9(3) ?
C41 B2 C31 C36 . . . . 107.5(3) ?
C3 B2 C31 C36 . . . . -108.0(3) ?
B1 B2 C31 C36 . . . . -47.4(4) ?
C41 B2 C31 C32 . . . . -73.3(3) ?
C3 B2 C31 C32 . . . . 71.1(4) ?
B1 B2 C31 C32 . . . . 131.7(3) ?
C36 C31 C32 F32 . . . . -178.3(3) ?
B2 C31 C32 F32 . . . . 2.5(4) ?
C36 C31 C32 C33 . . . . 3.6(5) ?
B2 C31 C32 C33 . . . . -175.7(3) ?
F32 C32 C33 F33 . . . . 0.4(5) ?
C31 C32 C33 F33 . . . . 178.5(3) ?
F32 C32 C33 C34 . . . . -178.5(3) ?
C31 C32 C33 C34 . . . . -0.3(5) ?
F33 C33 C34 F34 . . . . 0.2(5) ?
C32 C33 C34 F34 . . . . 179.1(3) ?
F33 C33 C34 C35 . . . . 178.4(3) ?
C32 C33 C34 C35 . . . . -2.7(5) ?
F34 C34 C35 F35 . . . . -0.1(5) ?
C33 C34 C35 F35 . . . . -178.3(3) ?
F34 C34 C35 C36 . . . . -179.6(3) ?
C33 C34 C35 C36 . . . . 2.1(5) ?
F35 C35 C36 F36 . . . . 0.7(4) ?
C34 C35 C36 F36 . . . . -179.8(3) ?
F35 C35 C36 C31 . . . . -178.0(3) ?
C34 C35 C36 C31 . . . . 1.5(5) ?
C32 C31 C36 F36 . . . . 177.2(3) ?
B2 C31 C36 F36 . . . . -3.6(5) ?
C32 C31 C36 C35 . . . . -4.2(4) ?
B2 C31 C36 C35 . . . . 175.0(3) ?
C31 B2 C41 C46 . . . . 101.7(3) ?
C3 B2 C41 C46 . . . . -38.6(5) ?
B1 B2 C41 C46 . . . . -103.9(3) ?
C31 B2 C41 C42 . . . . -66.0(3) ?
C3 B2 C41 C42 . . . . 153.7(3) ?
B1 B2 C41 C42 . . . . 88.4(3) ?
C46 C41 C42 F42 . . . . -177.4(2) ?
B2 C41 C42 F42 . . . . -8.0(4) ?
C46 C41 C42 C43 . . . . 0.6(4) ?
B2 C41 C42 C43 . . . . 170.0(3) ?
F42 C42 C43 F43 . . . . 0.3(4) ?
C41 C42 C43 F43 . . . . -177.7(3) ?
F42 C42 C43 C44 . . . . 178.4(3) ?
C41 C42 C43 C44 . . . . 0.3(5) ?
F43 C43 C44 F44 . . . . -1.6(5) ?
C42 C43 C44 F44 . . . . -179.7(3) ?
F43 C43 C44 C45 . . . . 178.0(3) ?
C42 C43 C44 C45 . . . . 0.0(5) ?
F44 C44 C45 F45 . . . . -0.8(4) ?
C43 C44 C45 F45 . . . . 179.5(3) ?
F44 C44 C45 C46 . . . . 178.5(3) ?
C43 C44 C45 C46 . . . . -1.2(5) ?
C42 C41 C46 F46 . . . . 176.5(2) ?
B2 C41 C46 F46 . . . . 8.3(5) ?
C42 C41 C46 C45 . . . . -1.9(4) ?
B2 C41 C46 C45 . . . . -170.0(3) ?
F45 C45 C46 F46 . . . . 3.1(4) ?
C44 C45 C46 F46 . . . . -176.2(3) ?
F45 C45 C46 C41 . . . . -178.4(3) ?
C44 C45 C46 C41 . . . . 2.2(5) ?
C56 C51 C52 C53 . . . . 0.5(5) ?
C57 C51 C52 C53 . . . . 179.3(4) ?
C56 C51 C52 Li1 . . . . -61.8(3) ?
C57 C51 C52 Li1 . . . . 117.0(3) ?
C51 C52 C53 C54 . . . . -0.4(6) ?
Li1 C52 C53 C54 . . . . 65.7(3) ?
C51 C52 C53 Li1 . . . . -66.1(3) ?
C52 C53 C54 C55 . . . . 0.1(5) ?
Li1 C53 C54 C55 . . . . 67.1(3) ?
C52 C53 C54 Li1 . . . . -67.0(3) ?
C53 C54 C55 C56 . . . . 0.3(5) ?
Li1 C54 C55 C56 . . . . 65.3(3) ?
C53 C54 C55 Li1 . . . . -65.0(3) ?
C54 C55 C56 C51 . . . . -0.3(5) ?
Li1 C55 C56 C51 . . . . 61.1(3) ?
C52 C51 C56 C55 . . . . -0.1(5) ?
C57 C51 C56 C55 . . . . -178.9(3) ?

####################################################################### 
# 
# 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_erk7915
_database_code_depnum_ccdc_archive 'CCDC 1427498'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H43 B F10 Li N O'
_chemical_formula_weight         857.58

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'
Li Li -0.0003 0.0001 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.1842(2)
_cell_length_b                   13.8403(2)
_cell_length_c                   14.1877(3)
_cell_angle_alpha                95.8710(10)
_cell_angle_beta                 108.9060(10)
_cell_angle_gamma                105.653(2)
_cell_volume                     2131.71(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4969
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19288
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7318
_reflns_number_gt                5403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 
 The hydrogen at N1 atom was refined freely.
;

_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)+(0.0194P)²+3.4868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7318
_refine_ls_number_parameters     569
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.092
_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
O1 O 0.86848(19) 0.30142(16) -0.25041(16) 0.0338(5) Uani 1 1 d . . .
B1 B 0.9255(3) 0.2373(3) -0.1794(3) 0.0318(8) Uani 1 1 d . . .
Li1 Li 0.7723(6) 0.2614(5) -0.3903(5) 0.0553(16) Uani 1 1 d . . .
N1 N 0.6573(3) 0.2732(2) -0.5297(2) 0.0490(8) Uani 1 1 d . . .
H1 H 0.635(4) 0.325(3) -0.500(3) 0.067(13) Uiso 1 1 d . . .
C1 C 1.2133(3) 0.2041(3) -0.1018(3) 0.0377(8) Uani 1 1 d . . .
C2 C 1.1447(3) 0.2407(2) -0.0609(2) 0.0342(7) Uani 1 1 d . . .
H2 H 1.1402 0.2310 0.0025 0.041 Uiso 1 1 calc R . .
C3 C 1.0748(3) 0.2994(2) -0.1269(2) 0.0327(7) Uani 1 1 d . . .
C3A C 1.1262(3) 0.3005(2) -0.2114(2) 0.0345(7) Uani 1 1 d . . .
C4 C 1.1076(3) 0.3479(3) -0.2940(3) 0.0406(8) Uani 1 1 d . . .
H4 H 1.0579 0.3902 -0.3035 0.049 Uiso 1 1 calc R . .
C5 C 1.1635(4) 0.3318(3) -0.3629(3) 0.0516(10) Uani 1 1 d . . .
H5 H 1.1511 0.3636 -0.4192 0.062 Uiso 1 1 calc R . .
C6 C 1.2372(4) 0.2698(3) -0.3502(3) 0.0534(10) Uani 1 1 d . . .
H6 H 1.2728 0.2590 -0.3983 0.064 Uiso 1 1 calc R . .
C7A C 1.2033(3) 0.2393(2) -0.1971(2) 0.0362(7) Uani 1 1 d . . .
C7 C 1.2587(3) 0.2239(3) -0.2670(3) 0.0468(9) Uani 1 1 d . . .
H7 H 1.3098 0.1828 -0.2576 0.056 Uiso 1 1 calc R . .
C8 C 1.2904(3) 0.1372(3) -0.0614(3) 0.0467(9) Uani 1 1 d . . .
H8 H 1.3708 0.1663 -0.0677 0.056 Uiso 1 1 calc R . .
C9 C 1.3140(4) 0.1370(4) 0.0499(3) 0.0691(13) Uani 1 1 d . . .
H9A H 1.3524 0.2069 0.0891 0.104 Uiso 1 1 calc R . .
H9B H 1.3679 0.0970 0.0736 0.104 Uiso 1 1 calc R . .
H9C H 1.2370 0.1070 0.0583 0.104 Uiso 1 1 calc R . .
C10 C 1.2323(4) 0.0279(3) -0.1251(4) 0.0716(13) Uani 1 1 d . . .
H10A H 1.1611 -0.0071 -0.1105 0.107 Uiso 1 1 calc R . .
H10B H 1.2913 -0.0087 -0.1084 0.107 Uiso 1 1 calc R . .
H10C H 1.2075 0.0301 -0.1969 0.107 Uiso 1 1 calc R . .
C11 C 0.9027(3) 0.1234(2) -0.2465(2) 0.0341(7) Uani 1 1 d . . .
F12 F 0.8591(2) 0.16888(16) -0.40959(15) 0.0532(6) Uani 1 1 d . . .
C12 C 0.8800(3) 0.0988(3) -0.3486(3) 0.0412(8) Uani 1 1 d . . .
F13 F 0.8478(3) -0.0102(2) -0.50216(18) 0.0889(9) Uani 1 1 d . . .
C13 C 0.8714(4) 0.0058(3) -0.4017(3) 0.0567(10) Uani 1 1 d . . .
F14 F 0.8778(3) -0.1622(2) -0.3968(2) 0.1012(11) Uani 1 1 d . . .
C14 C 0.8863(4) -0.0701(3) -0.3485(3) 0.0626(12) Uani 1 1 d . . .
F15 F 0.9191(3) -0.12736(17) -0.1950(2) 0.0754(8) Uani 1 1 d . . .
C15 C 0.9073(4) -0.0520(3) -0.2471(3) 0.0529(10) Uani 1 1 d . . .
F16 F 0.9361(2) 0.05274(15) -0.09811(16) 0.0509(5) Uani 1 1 d . . .
C16 C 0.9153(3) 0.0425(3) -0.1980(3) 0.0406(8) Uani 1 1 d . . .
C21 C 0.8406(3) 0.2170(2) -0.1075(2) 0.0337(7) Uani 1 1 d . . .
F22 F 0.99374(17) 0.27283(16) 0.06044(14) 0.0460(5) Uani 1 1 d . . .
C22 C 0.8745(3) 0.2345(2) -0.0028(3) 0.0367(7) Uani 1 1 d . . .
F23 F 0.8344(2) 0.23415(18) 0.14965(16) 0.0587(6) Uani 1 1 d . . .
C23 C 0.7932(3) 0.2137(3) 0.0471(3) 0.0416(8) Uani 1 1 d . . .
F24 F 0.5900(2) 0.14734(19) 0.03968(19) 0.0658(7) Uani 1 1 d . . .
C24 C 0.6703(3) 0.1706(3) -0.0079(3) 0.0469(9) Uani 1 1 d . . .
F25 F 0.50997(19) 0.10831(19) -0.16788(19) 0.0664(7) Uani 1 1 d . . .
C25 C 0.6305(3) 0.1509(3) -0.1114(3) 0.0471(9) Uani 1 1 d . . .
F26 F 0.66657(18) 0.14881(16) -0.26177(15) 0.0511(5) Uani 1 1 d . . .
C26 C 0.7141(3) 0.1735(3) -0.1578(3) 0.0399(8) Uani 1 1 d . . .
C31 C 1.0946(3) 0.4084(2) -0.0687(2) 0.0344(7) Uani 1 1 d . . .
H31 H 1.0769 0.3979 -0.0064 0.041 Uiso 1 1 calc R . .
C32 C 1.0019(3) 0.4543(2) -0.1281(3) 0.0379(8) Uani 1 1 d . . .
H32 H 1.0167 0.5246 -0.1061 0.046 Uiso 1 1 calc R . .
C33 C 0.9017(3) 0.4046(2) -0.2083(2) 0.0372(8) Uani 1 1 d . . .
C41 C 1.2260(3) 0.4802(2) -0.0318(3) 0.0388(8) Uani 1 1 d . . .
C42 C 1.2680(3) 0.5465(3) -0.0882(3) 0.0486(9) Uani 1 1 d . . .
H42 H 1.2137 0.5490 -0.1517 0.058 Uiso 1 1 calc R . .
C43 C 1.3887(4) 0.6093(3) -0.0527(4) 0.0628(12) Uani 1 1 d . . .
H43 H 1.4157 0.6535 -0.0925 0.075 Uiso 1 1 calc R . .
C44 C 1.4689(4) 0.6075(3) 0.0395(4) 0.0678(13) Uani 1 1 d . . .
H44 H 1.5510 0.6499 0.0630 0.081 Uiso 1 1 calc R . .
C45 C 1.4293(4) 0.5437(3) 0.0979(4) 0.0645(12) Uani 1 1 d . . .
H45 H 1.4840 0.5432 0.1621 0.077 Uiso 1 1 calc R . .
C46 C 1.3082(3) 0.4796(3) 0.0624(3) 0.0514(9) Uani 1 1 d . . .
H46 H 1.2818 0.4356 0.1025 0.062 Uiso 1 1 calc R . .
C51 C 0.8109(3) 0.4526(3) -0.2629(3) 0.0453(9) Uani 1 1 d . . .
C52 C 0.6857(4) 0.3992(3) -0.2976(3) 0.0528(10) Uani 1 1 d . . .
H52 H 0.6591 0.3328 -0.2860 0.063 Uiso 1 1 calc R . .
C53 C 0.5999(4) 0.4427(4) -0.3490(4) 0.0741(14) Uani 1 1 d . . .
H53 H 0.5158 0.4061 -0.3718 0.089 Uiso 1 1 calc R . .
C54 C 0.6386(5) 0.5394(4) -0.3662(4) 0.099(2) Uani 1 1 d . . .
H54 H 0.5807 0.5684 -0.4023 0.119 Uiso 1 1 calc R . .
C55 C 0.7609(6) 0.5942(4) -0.3314(5) 0.099(2) Uani 1 1 d . . .
H55 H 0.7863 0.6611 -0.3422 0.119 Uiso 1 1 calc R . .
C56 C 0.8476(4) 0.5508(3) -0.2798(3) 0.0671(12) Uani 1 1 d . . .
H56 H 0.9315 0.5885 -0.2565 0.081 Uiso 1 1 calc R . .
C61 C 0.5460(4) 0.1798(3) -0.5803(3) 0.0542(10) Uani 1 1 d . . .
C62 C 0.5827(5) 0.1004(4) -0.6323(4) 0.0785(14) Uani 1 1 d . . .
H62A H 0.5102 0.0403 -0.6694 0.094 Uiso 1 1 calc R . .
H62B H 0.6413 0.0784 -0.5809 0.094 Uiso 1 1 calc R . .
C63 C 0.6403(6) 0.1423(5) -0.7063(5) 0.122(3) Uani 1 1 d . . .
H63A H 0.5814 0.1625 -0.7594 0.146 Uiso 1 1 calc R . .
H63B H 0.6634 0.0893 -0.7392 0.146 Uiso 1 1 calc R . .
C64 C 0.7563(6) 0.2372(5) -0.6461(4) 0.102(2) Uani 1 1 d . . .
H64A H 0.8164 0.2153 -0.5960 0.122 Uiso 1 1 calc R . .
H64B H 0.7935 0.2649 -0.6935 0.122 Uiso 1 1 calc R . .
C65 C 0.7266(4) 0.3211(4) -0.5916(3) 0.0673(13) Uani 1 1 d . . .
C66 C 0.5089(4) 0.1410(4) -0.4954(3) 0.0722(13) Uani 1 1 d . . .
H66A H 0.5751 0.1228 -0.4495 0.108 Uiso 1 1 calc R . .
H66B H 0.4361 0.0811 -0.5242 0.108 Uiso 1 1 calc R . .
H66C H 0.4919 0.1944 -0.4582 0.108 Uiso 1 1 calc R . .
C67 C 0.4347(5) 0.2010(4) -0.6529(4) 0.0952(18) Uani 1 1 d . . .
H67A H 0.4150 0.2531 -0.6166 0.143 Uiso 1 1 calc R . .
H67B H 0.3651 0.1385 -0.6785 0.143 Uiso 1 1 calc R . .
H67C H 0.4537 0.2250 -0.7094 0.143 Uiso 1 1 calc R . .
C68 C 0.8443(4) 0.4009(4) -0.5170(4) 0.0872(17) Uani 1 1 d . . .
H68A H 0.8243 0.4517 -0.4793 0.131 Uiso 1 1 calc R . .
H68B H 0.8925 0.4342 -0.5543 0.131 Uiso 1 1 calc R . .
H68C H 0.8912 0.3676 -0.4700 0.131 Uiso 1 1 calc R . .
C69 C 0.6578(5) 0.3774(5) -0.6661(4) 0.107(2) Uani 1 1 d U . .
H69A H 0.5874 0.3276 -0.7198 0.161 Uiso 1 1 calc R . .
H69B H 0.7122 0.4165 -0.6957 0.161 Uiso 1 1 calc R . .
H69C H 0.6306 0.4235 -0.6298 0.161 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C33 1.384(4) . ?
O1 B1 1.533(4) . ?
O1 Li1 1.880(7) . ?
B1 C3 1.659(5) . ?
B1 C11 1.659(5) . ?
B1 C21 1.666(5) . ?
Li1 F12 1.919(7) . ?
Li1 N1 2.073(7) . ?
Li1 C33 2.776(7) . ?
Li1 H1 2.32(4) . ?
N1 C65 1.491(5) . ?
N1 C61 1.503(5) . ?
N1 H1 0.93(4) . ?
C1 C2 1.332(4) . ?
C1 C7A 1.463(5) . ?
C1 C8 1.516(5) . ?
C2 C3 1.508(4) . ?
C2 H2 0.9400 . ?
C3 C3A 1.521(4) . ?
C3 C31 1.560(4) . ?
C3A C4 1.387(5) . ?
C3A C7A 1.408(4) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9400 . ?
C7A C7 1.397(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.510(5) . ?
C8 C10 1.528(6) . ?
C8 H8 0.9900 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.371(5) . ?
C11 C16 1.391(5) . ?
F12 C12 1.384(4) . ?
C12 C13 1.383(5) . ?
F13 C13 1.341(4) . ?
C13 C14 1.371(6) . ?
F14 C14 1.345(4) . ?
C14 C15 1.361(6) . ?
F15 C15 1.351(4) . ?
C15 C16 1.380(5) . ?
F16 C16 1.341(4) . ?
C21 C22 1.382(4) . ?
C21 C26 1.395(5) . ?
F22 C22 1.357(4) . ?
C22 C23 1.382(5) . ?
F23 C23 1.346(4) . ?
C23 C24 1.368(5) . ?
F24 C24 1.349(4) . ?
C24 C25 1.361(5) . ?
F25 C25 1.349(4) . ?
C25 C26 1.369(5) . ?
F26 C26 1.365(4) . ?
C31 C32 1.507(4) . ?
C31 C41 1.522(5) . ?
C31 H31 0.9900 . ?
C32 C33 1.321(5) . ?
C32 H32 0.9400 . ?
C33 C51 1.488(5) . ?
C41 C42 1.381(5) . ?
C41 C46 1.388(5) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9400 . ?
C43 C44 1.364(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.371(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C56 1.383(5) . ?
C51 C52 1.395(5) . ?
C52 C53 1.386(5) . ?
C52 H52 0.9400 . ?
C53 C54 1.368(7) . ?
C53 H53 0.9400 . ?
C54 C55 1.369(8) . ?
C54 H54 0.9400 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C61 C62 1.505(6) . ?
C61 C66 1.515(6) . ?
C61 C67 1.535(6) . ?
C62 C63 1.522(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 C64 1.562(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.517(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 C68 1.523(6) . ?
C65 C69 1.541(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?

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
C33 O1 B1 115.5(2) . . ?
C33 O1 Li1 115.7(3) . . ?
B1 O1 Li1 128.5(3) . . ?
O1 B1 C3 107.0(2) . . ?
O1 B1 C11 109.7(2) . . ?
C3 B1 C11 109.1(3) . . ?
O1 B1 C21 103.4(2) . . ?
C3 B1 C21 120.6(3) . . ?
C11 B1 C21 106.7(3) . . ?
O1 Li1 F12 91.1(3) . . ?
O1 Li1 N1 157.0(4) . . ?
F12 Li1 N1 110.3(3) . . ?
O1 Li1 C33 26.70(13) . . ?
F12 Li1 C33 111.5(3) . . ?
N1 Li1 C33 131.0(3) . . ?
O1 Li1 H1 133.9(11) . . ?
F12 Li1 H1 133.9(11) . . ?
N1 Li1 H1 23.7(11) . . ?
C33 Li1 H1 109.3(11) . . ?
C65 N1 C61 119.1(3) . . ?
C65 N1 Li1 112.1(3) . . ?
C61 N1 Li1 113.4(3) . . ?
C65 N1 H1 106(3) . . ?
C61 N1 H1 109(3) . . ?
Li1 N1 H1 93(3) . . ?
C2 C1 C7A 108.3(3) . . ?
C2 C1 C8 128.5(3) . . ?
C7A C1 C8 123.3(3) . . ?
C1 C2 C3 113.1(3) . . ?
C1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
C2 C3 C3A 100.8(2) . . ?
C2 C3 C31 112.9(3) . . ?
C3A C3 C31 114.0(3) . . ?
C2 C3 B1 112.8(3) . . ?
C3A C3 B1 107.7(2) . . ?
C31 C3 B1 108.5(2) . . ?
C4 C3A C7A 119.7(3) . . ?
C4 C3A C3 131.4(3) . . ?
C7A C3A C3 108.9(3) . . ?
C3A C4 C5 119.0(3) . . ?
C3A C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C7 C7A C3A 120.5(3) . . ?
C7 C7A C1 130.8(3) . . ?
C3A C7A C1 108.7(3) . . ?
C6 C7 C7A 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C7A C7 H7 120.4 . . ?
C9 C8 C1 112.2(3) . . ?
C9 C8 C10 110.8(4) . . ?
C1 C8 C10 111.1(3) . . ?
C9 C8 H8 107.5 . . ?
C1 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 112.7(3) . . ?
C12 C11 B1 127.0(3) . . ?
C16 C11 B1 120.1(3) . . ?
C12 F12 Li1 123.1(3) . . ?
C11 C12 C13 126.2(3) . . ?
C11 C12 F12 120.4(3) . . ?
C13 C12 F12 113.5(3) . . ?
F13 C13 C14 121.0(3) . . ?
F13 C13 C12 121.1(4) . . ?
C14 C13 C12 117.9(4) . . ?
F14 C14 C15 120.4(4) . . ?
F14 C14 C13 120.1(4) . . ?
C15 C14 C13 119.4(3) . . ?
F15 C15 C14 119.6(4) . . ?
F15 C15 C16 120.2(4) . . ?
C14 C15 C16 120.2(4) . . ?
F16 C16 C15 115.7(3) . . ?
F16 C16 C11 120.7(3) . . ?
C15 C16 C11 123.6(3) . . ?
C22 C21 C26 112.2(3) . . ?
C22 C21 B1 130.6(3) . . ?
C26 C21 B1 117.2(3) . . ?
F22 C22 C23 113.9(3) . . ?
F22 C22 C21 121.7(3) . . ?
C23 C22 C21 124.4(3) . . ?
F23 C23 C24 119.9(3) . . ?
F23 C23 C22 120.3(3) . . ?
C24 C23 C22 119.8(3) . . ?
F24 C24 C25 120.5(3) . . ?
F24 C24 C23 120.5(3) . . ?
C25 C24 C23 119.0(3) . . ?
F25 C25 C24 120.4(3) . . ?
F25 C25 C26 120.3(3) . . ?
C24 C25 C26 119.3(3) . . ?
F26 C26 C25 115.5(3) . . ?
F26 C26 C21 119.2(3) . . ?
C25 C26 C21 125.3(3) . . ?
C32 C31 C41 113.4(3) . . ?
C32 C31 C3 111.3(3) . . ?
C41 C31 C3 114.0(3) . . ?
C32 C31 H31 105.8 . . ?
C41 C31 H31 105.8 . . ?
C3 C31 H31 105.8 . . ?
C33 C32 C31 125.8(3) . . ?
C33 C32 H32 117.1 . . ?
C31 C32 H32 117.1 . . ?
C32 C33 O1 123.8(3) . . ?
C32 C33 C51 123.9(3) . . ?
O1 C33 C51 112.3(3) . . ?
C32 C33 Li1 153.0(3) . . ?
O1 C33 Li1 37.61(19) . . ?
C51 C33 Li1 78.6(2) . . ?
C42 C41 C46 117.9(3) . . ?
C42 C41 C31 122.8(3) . . ?
C46 C41 C31 119.2(3) . . ?
C41 C42 C43 121.1(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.7(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C56 C51 C52 118.3(4) . . ?
C56 C51 C33 121.4(3) . . ?
C52 C51 C33 120.3(3) . . ?
C53 C52 C51 121.0(4) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 120.7(4) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.3(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
N1 C61 C62 108.0(4) . . ?
N1 C61 C66 106.1(3) . . ?
C62 C61 C66 109.4(4) . . ?
N1 C61 C67 114.3(3) . . ?
C62 C61 C67 112.2(4) . . ?
C66 C61 C67 106.5(4) . . ?
C61 C62 C63 111.4(5) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 108.7(4) . . ?
C62 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C65 C64 C63 112.4(5) . . ?
C65 C64 H64A 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N1 C65 C64 107.5(4) . . ?
N1 C65 C68 106.7(3) . . ?
C64 C65 C68 110.1(5) . . ?
N1 C65 C69 113.1(4) . . ?
C64 C65 C69 112.1(4) . . ?
C68 C65 C69 107.3(4) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
C33 O1 B1 C3 -49.3(3) . . . . ?
Li1 O1 B1 C3 124.0(4) . . . . ?
C33 O1 B1 C11 -167.5(2) . . . . ?
Li1 O1 B1 C11 5.8(5) . . . . ?
C33 O1 B1 C21 79.1(3) . . . . ?
Li1 O1 B1 C21 -107.7(4) . . . . ?
C33 O1 Li1 F12 141.0(3) . . . . ?
B1 O1 Li1 F12 -32.2(4) . . . . ?
C33 O1 Li1 N1 -18.0(12) . . . . ?
B1 O1 Li1 N1 168.7(9) . . . . ?
B1 O1 Li1 C33 -173.3(5) . . . . ?
O1 Li1 N1 C65 92.4(11) . . . . ?
F12 Li1 N1 C65 -65.2(4) . . . . ?
C33 Li1 N1 C65 81.8(5) . . . . ?
O1 Li1 N1 C61 -129.1(10) . . . . ?
F12 Li1 N1 C61 73.3(4) . . . . ?
C33 Li1 N1 C61 -139.7(4) . . . . ?
C7A C1 C2 C3 3.4(4) . . . . ?
C8 C1 C2 C3 -176.5(3) . . . . ?
C1 C2 C3 C3A -5.8(3) . . . . ?
C1 C2 C3 C31 -127.8(3) . . . . ?
C1 C2 C3 B1 108.8(3) . . . . ?
O1 B1 C3 C2 -175.5(2) . . . . ?
C11 B1 C3 C2 -57.0(3) . . . . ?
C21 B1 C3 C2 66.9(4) . . . . ?
O1 B1 C3 C3A -65.2(3) . . . . ?
C11 B1 C3 C3A 53.3(3) . . . . ?
C21 B1 C3 C3A 177.2(3) . . . . ?
O1 B1 C3 C31 58.6(3) . . . . ?
C11 B1 C3 C31 177.1(3) . . . . ?
C21 B1 C3 C31 -59.0(4) . . . . ?
C2 C3 C3A C4 -175.1(3) . . . . ?
C31 C3 C3A C4 -53.9(5) . . . . ?
B1 C3 C3A C4 66.6(4) . . . . ?
C2 C3 C3A C7A 6.0(3) . . . . ?
C31 C3 C3A C7A 127.2(3) . . . . ?
B1 C3 C3A C7A -112.4(3) . . . . ?
C7A C3A C4 C5 1.6(5) . . . . ?
C3 C3A C4 C5 -177.3(3) . . . . ?
C3A C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C4 C3A C7A C7 -1.7(5) . . . . ?
C3 C3A C7A C7 177.4(3) . . . . ?
C4 C3A C7A C1 176.4(3) . . . . ?
C3 C3A C7A C1 -4.5(4) . . . . ?
C2 C1 C7A C7 178.6(3) . . . . ?
C8 C1 C7A C7 -1.5(6) . . . . ?
C2 C1 C7A C3A 0.8(4) . . . . ?
C8 C1 C7A C3A -179.3(3) . . . . ?
C5 C6 C7 C7A 1.1(6) . . . . ?
C3A C7A C7 C6 0.3(5) . . . . ?
C1 C7A C7 C6 -177.3(4) . . . . ?
C2 C1 C8 C9 -16.5(5) . . . . ?
C7A C1 C8 C9 163.6(3) . . . . ?
C2 C1 C8 C10 108.1(4) . . . . ?
C7A C1 C8 C10 -71.7(4) . . . . ?
O1 B1 C11 C12 22.8(4) . . . . ?
C3 B1 C11 C12 -94.1(4) . . . . ?
C21 B1 C11 C12 134.2(3) . . . . ?
O1 B1 C11 C16 -162.4(3) . . . . ?
C3 B1 C11 C16 80.8(4) . . . . ?
C21 B1 C11 C16 -51.0(4) . . . . ?
O1 Li1 F12 C12 49.1(4) . . . . ?
N1 Li1 F12 C12 -139.5(3) . . . . ?
C33 Li1 F12 C12 66.7(4) . . . . ?
C16 C11 C12 C13 -1.0(5) . . . . ?
B1 C11 C12 C13 174.2(4) . . . . ?
C16 C11 C12 F12 176.9(3) . . . . ?
B1 C11 C12 F12 -8.0(5) . . . . ?
Li1 F12 C12 C11 -35.8(5) . . . . ?
Li1 F12 C12 C13 142.3(4) . . . . ?
C11 C12 C13 F13 179.4(4) . . . . ?
F12 C12 C13 F13 1.5(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
F12 C12 C13 C14 -177.7(4) . . . . ?
F13 C13 C14 F14 0.3(7) . . . . ?
C12 C13 C14 F14 179.5(4) . . . . ?
F13 C13 C14 C15 -178.4(4) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
F14 C14 C15 F15 -0.3(7) . . . . ?
C13 C14 C15 F15 178.4(4) . . . . ?
F14 C14 C15 C16 -179.7(4) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
F15 C15 C16 F16 0.6(5) . . . . ?
C14 C15 C16 F16 180.0(4) . . . . ?
F15 C15 C16 C11 -179.2(3) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C12 C11 C16 F16 -179.1(3) . . . . ?
B1 C11 C16 F16 5.4(5) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
B1 C11 C16 C15 -174.7(3) . . . . ?
O1 B1 C21 C22 -127.0(3) . . . . ?
C3 B1 C21 C22 -7.7(5) . . . . ?
C11 B1 C21 C22 117.3(4) . . . . ?
O1 B1 C21 C26 54.3(3) . . . . ?
C3 B1 C21 C26 173.7(3) . . . . ?
C11 B1 C21 C26 -61.3(4) . . . . ?
C26 C21 C22 F22 177.5(3) . . . . ?
B1 C21 C22 F22 -1.2(5) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
B1 C21 C22 C23 180.0(3) . . . . ?
F22 C22 C23 F23 1.7(5) . . . . ?
C21 C22 C23 F23 -179.4(3) . . . . ?
F22 C22 C23 C24 -177.2(3) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
F23 C23 C24 F24 -0.7(5) . . . . ?
C22 C23 C24 F24 178.2(3) . . . . ?
F23 C23 C24 C25 179.8(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
F24 C24 C25 F25 0.4(5) . . . . ?
C23 C24 C25 F25 179.9(3) . . . . ?
F24 C24 C25 C26 -178.7(3) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
F25 C25 C26 F26 -0.7(5) . . . . ?
C24 C25 C26 F26 178.4(3) . . . . ?
F25 C25 C26 C21 -179.7(3) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C22 C21 C26 F26 -178.1(3) . . . . ?
B1 C21 C26 F26 0.8(4) . . . . ?
C22 C21 C26 C25 0.8(5) . . . . ?
B1 C21 C26 C25 179.7(3) . . . . ?
C2 C3 C31 C32 -166.4(3) . . . . ?
C3A C3 C31 C32 79.4(3) . . . . ?
B1 C3 C31 C32 -40.6(3) . . . . ?
C2 C3 C31 C41 63.9(4) . . . . ?
C3A C3 C31 C41 -50.3(4) . . . . ?
B1 C3 C31 C41 -170.3(3) . . . . ?
C41 C31 C32 C33 142.8(3) . . . . ?
C3 C31 C32 C33 12.8(5) . . . . ?
C31 C32 C33 O1 -0.9(6) . . . . ?
C31 C32 C33 C51 178.2(3) . . . . ?
C31 C32 C33 Li1 -39.2(8) . . . . ?
B1 O1 C33 C32 21.7(4) . . . . ?
Li1 O1 C33 C32 -152.5(4) . . . . ?
B1 O1 C33 C51 -157.6(3) . . . . ?
Li1 O1 C33 C51 28.2(4) . . . . ?
B1 O1 C33 Li1 174.2(4) . . . . ?
O1 Li1 C33 C32 57.5(7) . . . . ?
F12 Li1 C33 C32 15.0(8) . . . . ?
N1 Li1 C33 C32 -131.7(6) . . . . ?
F12 Li1 C33 O1 -42.5(3) . . . . ?
N1 Li1 C33 O1 170.8(6) . . . . ?
O1 Li1 C33 C51 -153.5(4) . . . . ?
F12 Li1 C33 C51 164.0(4) . . . . ?
N1 Li1 C33 C51 17.3(5) . . . . ?
C32 C31 C41 C42 -36.1(4) . . . . ?
C3 C31 C41 C42 92.6(4) . . . . ?
C32 C31 C41 C46 144.0(3) . . . . ?
C3 C31 C41 C46 -87.3(4) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C31 C41 C42 C43 -178.9(3) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
C42 C41 C46 C45 -0.5(5) . . . . ?
C31 C41 C46 C45 179.4(3) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C32 C33 C51 C56 39.7(6) . . . . ?
O1 C33 C51 C56 -141.0(4) . . . . ?
Li1 C33 C51 C56 -123.9(4) . . . . ?
C32 C33 C51 C52 -139.8(4) . . . . ?
O1 C33 C51 C52 39.5(5) . . . . ?
Li1 C33 C51 C52 56.6(3) . . . . ?
C56 C51 C52 C53 0.8(6) . . . . ?
C33 C51 C52 C53 -179.7(4) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C55 -1.4(9) . . . . ?
C53 C54 C55 C56 1.5(10) . . . . ?
C52 C51 C56 C55 -0.7(7) . . . . ?
C33 C51 C56 C55 179.9(4) . . . . ?
C54 C55 C56 C51 -0.5(9) . . . . ?
C65 N1 C61 C62 54.3(5) . . . . ?
Li1 N1 C61 C62 -81.1(4) . . . . ?
C65 N1 C61 C66 171.5(4) . . . . ?
Li1 N1 C61 C66 36.2(5) . . . . ?
C65 N1 C61 C67 -71.4(5) . . . . ?
Li1 N1 C61 C67 153.2(4) . . . . ?
N1 C61 C62 C63 -55.6(5) . . . . ?
C66 C61 C62 C63 -170.7(4) . . . . ?
C67 C61 C62 C63 71.3(5) . . . . ?
C61 C62 C63 C64 59.6(7) . . . . ?
C62 C63 C64 C65 -58.4(7) . . . . ?
C61 N1 C65 C64 -52.5(5) . . . . ?
Li1 N1 C65 C64 83.4(4) . . . . ?
C61 N1 C65 C68 -170.5(4) . . . . ?
Li1 N1 C65 C68 -34.6(5) . . . . ?
C61 N1 C65 C69 71.8(5) . . . . ?
Li1 N1 C65 C69 -152.4(4) . . . . ?
C63 C64 C65 N1 52.3(6) . . . . ?
C63 C64 C65 C68 168.1(5) . . . . ?
C63 C64 C65 C69 -72.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_erk8032
_database_code_depnum_ccdc_archive 'CCDC 1427499'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H50 B F13 Li N O'
_chemical_formula_iupac          ?
_chemical_formula_weight         1017.72

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8630(6)
_cell_length_b                   14.0401(6)
_cell_length_c                   15.2449(5)
_cell_angle_alpha                90.6950(10)
_cell_angle_beta                 110.3370(10)
_cell_angle_gamma                116.5010(10)
_cell_volume                     2440.00(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.4101
_cell_measurement_theta_max      26.3944
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.097
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052

_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            40956
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             8919
_reflns_number_gt                6651
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1165
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         8919
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+1.8764P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Li Li -0.0003 0.0001 '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'
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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.6134(3) 0.8685(3) 0.7465(3) 0.0219(9) Uani d . . . 1 . .
B B1 0.4704(2) 0.62622(19) 0.71265(17) 0.0130(5) Uani d . . . 1 . .
C C1 0.16689(19) 0.45505(17) 0.64487(15) 0.0159(5) Uani d . . . 1 . .
F F1 -0.13973(12) 0.28759(13) 0.18798(10) 0.0396(4) Uani d . . . 1 . .
N N1 0.72417(16) 1.03194(14) 0.77106(13) 0.0147(4) Uani d . . . 1 . .
H H1 0.776(2) 1.032(2) 0.7473(18) 0.028(7) Uiso d . . . 1 . .
O O1 0.54079(12) 0.72613(11) 0.67761(10) 0.0122(3) Uani d . . . 1 . .
C C2 0.26155(19) 0.45001(17) 0.64534(15) 0.0141(5) Uani d . . . 1 . .
H H2 0.2752 0.3903 0.6595 0.017 Uiso calc U . R 1 . .
F F2 -0.04662(14) 0.22909(12) 0.13710(10) 0.0419(4) Uani d . . . 1 . .
C C3 0.34372(18) 0.54921(17) 0.62103(15) 0.0122(4) Uani d . . . 1 . .
C C3A 0.27564(18) 0.61180(17) 0.59822(14) 0.0130(4) Uani d . . . 1 . .
F F3 -0.03816(13) 0.38248(12) 0.11269(10) 0.0380(4) Uani d . . . 1 . .
C C4 0.29910(19) 0.70887(17) 0.56667(15) 0.0157(5) Uani d . . . 1 . .
H H4 0.3676 0.747 0.5539 0.019 Uiso calc U . R 1 . .
C C5 0.2214(2) 0.75023(19) 0.55374(16) 0.0195(5) Uani d . . . 1 . .
H H5 0.2374 0.8169 0.5325 0.023 Uiso calc U . R 1 . .
C C6 0.1211(2) 0.69466(19) 0.57176(16) 0.0201(5) Uani d . . . 1 . .
H H6 0.0694 0.7241 0.5631 0.024 Uiso calc U . R 1 . .
C C7 0.0952(2) 0.59708(19) 0.60206(16) 0.0190(5) Uani d . . . 1 . .
H H7 0.0257 0.5591 0.6135 0.023 Uiso calc U . R 1 . .
C C7A 0.17251(18) 0.55530(17) 0.61556(15) 0.0147(5) Uani d . . . 1 . .
C C8 0.0710(2) 0.37587(18) 0.67383(16) 0.0202(5) Uani d . . . 1 . .
H H8 -0.0046 0.3722 0.6313 0.024 Uiso calc U . R 1 . .
C C9 0.0563(2) 0.26161(19) 0.66246(19) 0.0293(6) Uani d . . . 1 . .
H H9A 0.0425 0.2369 0.5967 0.044 Uiso calc U . R 1 . .
H H9B -0.0107 0.2122 0.6768 0.044 Uiso calc U . R 1 . .
H H9C 0.1276 0.2622 0.7066 0.044 Uiso calc U . R 1 . .
C C10 0.0964(2) 0.4185(2) 0.77643(17) 0.0278(6) Uani d . . . 1 . .
H H10A 0.1651 0.4146 0.8203 0.042 Uiso calc U . R 1 . .
H H10B 0.0284 0.3742 0.7915 0.042 Uiso calc U . R 1 . .
H H10C 0.1122 0.4941 0.7833 0.042 Uiso calc U . R 1 . .
C C33 0.55000(18) 0.70409(17) 0.59320(15) 0.0124(4) Uani d . . . 1 . .
C C32 0.47365(18) 0.61317(17) 0.52773(15) 0.0137(5) Uani d . . . 1 . .
H H32 0.4859 0.6071 0.4708 0.016 Uiso calc U . R 1 . .
C C31 0.37011(18) 0.51965(17) 0.53586(14) 0.0123(4) Uani d . . . 1 . .
H H31 0.3932 0.4619 0.5517 0.015 Uiso calc U . R 1 . .
C C11 0.44277(18) 0.66336(17) 0.80045(15) 0.0127(4) Uani d . . . 1 . .
C C12 0.44216(19) 0.75896(17) 0.82201(15) 0.0145(5) Uani d . . . 1 . .
F F12 0.47559(11) 0.83916(9) 0.77045(9) 0.0177(3) Uani d . . . 1 . .
C C13 0.4139(2) 0.78536(18) 0.89340(16) 0.0194(5) Uani d . . . 1 . .
F F13 0.41718(13) 0.88176(11) 0.90825(10) 0.0290(3) Uani d . . . 1 . .
C C14 0.3832(2) 0.7121(2) 0.95016(16) 0.0213(5) Uani d . . . 1 . .
F F14 0.35469(13) 0.73422(12) 1.02053(10) 0.0343(4) Uani d . . . 1 . .
C C15 0.3825(2) 0.61524(19) 0.93349(16) 0.0198(5) Uani d . . . 1 . .
F F15 0.35398(13) 0.54225(11) 0.98927(9) 0.0293(3) Uani d . . . 1 . .
C C16 0.41192(19) 0.59311(17) 0.86160(15) 0.0157(5) Uani d . . . 1 . .
F F16 0.40984(12) 0.49625(10) 0.85212(9) 0.0208(3) Uani d . . . 1 . .
C C21 0.56429(18) 0.58016(17) 0.76076(14) 0.0131(5) Uani d . . . 1 . .
C C22 0.6711(2) 0.65347(18) 0.83271(16) 0.0168(5) Uani d . . . 1 . .
F F22 0.69378(11) 0.75796(10) 0.85755(9) 0.0222(3) Uani d . . . 1 . .
C C23 0.7582(2) 0.6304(2) 0.88564(16) 0.0218(5) Uani d . . . 1 . .
F F23 0.85716(12) 0.70699(12) 0.95544(10) 0.0347(4) Uani d . . . 1 . .
C C24 0.7418(2) 0.5267(2) 0.86700(17) 0.0227(5) Uani d . . . 1 . .
F F24 0.82390(13) 0.50057(13) 0.91832(10) 0.0341(4) Uani d . . . 1 . .
C C25 0.6391(2) 0.45061(19) 0.79626(16) 0.0190(5) Uani d . . . 1 . .
F F25 0.62102(13) 0.34862(11) 0.77633(10) 0.0276(3) Uani d . . . 1 . .
C C26 0.55454(19) 0.47798(17) 0.74601(15) 0.0148(5) Uani d . . . 1 . .
F F26 0.45541(11) 0.39477(10) 0.67983(9) 0.0184(3) Uani d . . . 1 . .
C C51 0.65569(19) 0.79062(17) 0.58326(15) 0.0156(5) Uani d . . . 1 . .
C C52 0.6517(2) 0.81493(19) 0.49409(17) 0.0236(5) Uani d . . . 1 . .
H H52 0.5799 0.7784 0.4396 0.028 Uiso calc U . R 1 . .
C C53 0.7517(2) 0.8921(2) 0.48417(19) 0.0331(7) Uani d . . . 1 . .
H H53 0.7484 0.907 0.4229 0.04 Uiso calc U . R 1 . .
C C54 0.8565(2) 0.9475(2) 0.5634(2) 0.0342(7) Uani d . . . 1 . .
H H54 0.9247 1.0008 0.5566 0.041 Uiso calc U . R 1 . .
C C55 0.8612(2) 0.92492(19) 0.65216(18) 0.0253(6) Uani d . . . 1 . .
H H55 0.9327 0.9631 0.7067 0.03 Uiso calc U . R 1 . .
C C56 0.7619(2) 0.84659(18) 0.66196(17) 0.0191(5) Uani d . . . 1 . .
H H56 0.7663 0.8309 0.7232 0.023 Uiso calc U . R 1 . .
C C41 0.26300(18) 0.46998(17) 0.44225(15) 0.0123(4) Uani d . . . 1 . .
C C42 0.18748(19) 0.35822(17) 0.41931(16) 0.0164(5) Uani d . . . 1 . .
H H42 0.2029 0.3142 0.4631 0.02 Uiso calc U . R 1 . .
C C43 0.0905(2) 0.31049(18) 0.33381(16) 0.0177(5) Uani d . . . 1 . .
H H43 0.0403 0.2342 0.3192 0.021 Uiso calc U . R 1 . .
C C44 0.06652(19) 0.37369(18) 0.26951(15) 0.0166(5) Uani d . . . 1 . .
C C45 0.13997(19) 0.48527(18) 0.29128(15) 0.0171(5) Uani d . . . 1 . .
H H45 0.1237 0.5291 0.2476 0.021 Uiso calc U . R 1 . .
C C46 0.23686(19) 0.53215(17) 0.37684(15) 0.0150(5) Uani d . . . 1 . .
H H46 0.2867 0.6085 0.3913 0.018 Uiso calc U . R 1 . .
C C47 -0.0382(2) 0.32009(19) 0.17739(17) 0.0237(5) Uani d . . . 1 . .
C C61 0.79742(19) 1.08153(18) 0.87597(15) 0.0168(5) Uani d . . . 1 . .
C C62 0.8782(2) 1.20369(17) 0.89113(16) 0.0182(5) Uani d . . . 1 . .
H H62A 0.9156 1.2353 0.9603 0.022 Uiso calc U . R 1 . .
H H62B 0.9412 1.215 0.8692 0.022 Uiso calc U . R 1 . .
C C63 0.8147(2) 1.26321(18) 0.83866(16) 0.0213(5) Uani d . . . 1 . .
H H63A 0.871 1.3414 0.8501 0.026 Uiso calc U . R 1 . .
H H63B 0.7543 1.256 0.8624 0.026 Uiso calc U . R 1 . .
C C64 0.7574(2) 1.21502(18) 0.73248(16) 0.0204(5) Uani d . . . 1 . .
H H64A 0.8191 1.2267 0.7089 0.025 Uiso calc U . R 1 . .
H H64B 0.7155 1.2537 0.6983 0.025 Uiso calc U . R 1 . .
C C65 0.6705(2) 1.09323(18) 0.70927(16) 0.0188(5) Uani d . . . 1 . .
C C66 0.8739(2) 1.02693(19) 0.91119(17) 0.0258(6) Uani d . . . 1 . .
H H66A 0.8237 0.9491 0.9048 0.039 Uiso calc U . R 1 . .
H H66B 0.9264 1.0593 0.9784 0.039 Uiso calc U . R 1 . .
H H66C 0.9206 1.0374 0.8729 0.039 Uiso calc U . R 1 . .
C C67 0.7190(2) 1.0571(2) 0.93144(17) 0.0244(6) Uani d . . . 1 . .
H H67A 0.6728 1.0951 0.9123 0.037 Uiso calc U . R 1 . .
H H67B 0.7678 1.0817 1.0 0.037 Uiso calc U . R 1 . .
H H67C 0.6661 0.9787 0.9177 0.037 Uiso calc U . R 1 . .
C C68 0.5572(2) 1.0752(2) 0.7184(2) 0.0304(6) Uani d . . . 1 . .
H H68A 0.5038 0.9971 0.7065 0.046 Uiso calc U . R 1 . .
H H68B 0.5196 1.1082 0.6716 0.046 Uiso calc U . R 1 . .
H H68C 0.5757 1.1087 0.7829 0.046 Uiso calc U . R 1 . .
C C69 0.6404(2) 1.0456(2) 0.60714(17) 0.0313(6) Uani d . . . 1 . .
H H69A 0.7111 1.052 0.6013 0.047 Uiso calc U . R 1 . .
H H69B 0.6096 1.0853 0.5634 0.047 Uiso calc U . R 1 . .
H H69C 0.581 0.9688 0.591 0.047 Uiso calc U . R 1 . .
C C71 0.2579(3) 0.0630(2) 0.7924(2) 0.0429(7) Uani d . . . 1 . .
C C72 0.3486(3) 0.1624(2) 0.8013(2) 0.0434(7) Uani d . . . 1 . .
H H72 0.4004 0.1682 0.7716 0.052 Uiso calc U . R 1 . .
C C73 0.3671(3) 0.2560(2) 0.8532(2) 0.0362(7) Uani d . . . 1 . .
H H73 0.4266 0.325 0.8536 0.043 Uiso calc U . R 1 . .
C C74 0.2991(3) 0.2491(2) 0.9041(2) 0.0428(7) Uani d . . . 1 . .
H H74 0.3147 0.3121 0.9426 0.051 Uiso calc U . R 1 . .
C C75 0.2102(3) 0.1507(3) 0.8977(2) 0.0538(9) Uani d . . . 1 . .
H H75 0.1605 0.1448 0.9296 0.065 Uiso calc U . R 1 . .
C C76 0.1910(3) 0.0567(3) 0.8436(2) 0.0501(8) Uani d . . . 1 . .
H H76 0.1308 -0.0123 0.8424 0.06 Uiso calc U . R 1 . .
C C77 0.2369(3) -0.0390(2) 0.7339(2) 0.0511(8) Uani d . . . 1 . .
H H77A 0.1644 -0.0657 0.6765 0.077 Uiso calc U . R 1 . .
H H77B 0.2298 -0.0952 0.7725 0.077 Uiso calc U . R 1 . .
H H77C 0.303 -0.0213 0.7154 0.077 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 . 1.879(4) ?
Li1 F12 . 1.934(4) ?
Li1 N1 . 2.049(4) ?
Li1 F22 . 2.611(4) ?
B1 O1 . 1.537(3) ?
B1 C11 . 1.652(3) ?
B1 C21 . 1.658(3) ?
B1 C3 . 1.664(3) ?
C1 C2 . 1.343(3) ?
C1 C7A . 1.459(3) ?
C1 C8 . 1.516(3) ?
F1 C47 . 1.342(3) ?
N1 C65 . 1.512(3) ?
N1 C61 . 1.512(3) ?
N1 H1 . 0.91(3) ?
O1 C33 . 1.381(2) ?
C2 C3 . 1.505(3) ?
C2 H2 . 0.95 ?
F2 C47 . 1.350(3) ?
C3 C3A . 1.518(3) ?
C3 C31 . 1.563(3) ?
C3A C4 . 1.387(3) ?
C3A C7A . 1.414(3) ?
F3 C47 . 1.327(3) ?
C4 C5 . 1.397(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.385(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.382(3) ?
C6 H6 . 0.95 ?
C7 C7A . 1.395(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.524(3) ?
C8 C10 . 1.528(3) ?
C8 H8 . 1.0 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C33 C32 . 1.332(3) ?
C33 C51 . 1.489(3) ?
C32 C31 . 1.498(3) ?
C32 H32 . 0.95 ?
C31 C41 . 1.519(3) ?
C31 H31 . 1.0 ?
C11 C12 . 1.382(3) ?
C11 C16 . 1.396(3) ?
C12 C13 . 1.375(3) ?
C12 F12 . 1.382(2) ?
C13 F13 . 1.348(3) ?
C13 C14 . 1.369(3) ?
C14 F14 . 1.342(3) ?
C14 C15 . 1.376(3) ?
C15 F15 . 1.350(3) ?
C15 C16 . 1.371(3) ?
C16 F16 . 1.352(2) ?
C21 C26 . 1.387(3) ?
C21 C22 . 1.392(3) ?
C22 F22 . 1.374(3) ?
C22 C23 . 1.375(3) ?
C23 F23 . 1.346(3) ?
C23 C24 . 1.380(3) ?
C24 F24 . 1.343(3) ?
C24 C25 . 1.370(3) ?
C25 F25 . 1.350(3) ?
C25 C26 . 1.376(3) ?
C26 F26 . 1.359(2) ?
C51 C56 . 1.393(3) ?
C51 C52 . 1.394(3) ?
C52 C53 . 1.389(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.387(4) ?
C53 H53 . 0.95 ?
C54 C55 . 1.379(4) ?
C54 H54 . 0.95 ?
C55 C56 . 1.387(3) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C41 C46 . 1.393(3) ?
C41 C42 . 1.395(3) ?
C42 C43 . 1.383(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.389(3) ?
C44 C47 . 1.493(3) ?
C45 C46 . 1.382(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C61 C67 . 1.526(3) ?
C61 C66 . 1.530(3) ?
C61 C62 . 1.532(3) ?
C62 C63 . 1.515(3) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.520(3) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C65 . 1.533(3) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 C69 . 1.523(3) ?
C65 C68 . 1.533(3) ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C71 C72 . 1.363(4) ?
C71 C76 . 1.382(5) ?
C71 C77 . 1.531(4) ?
C72 C73 . 1.396(4) ?
C72 H72 . 0.95 ?
C73 C74 . 1.389(4) ?
C73 H73 . 0.95 ?
C74 C75 . 1.353(4) ?
C74 H74 . 0.95 ?
C75 C76 . 1.415(5) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Li1 F12 . . 91.44(17) ?
O1 Li1 N1 . . 151.9(2) ?
F12 Li1 N1 . . 111.59(19) ?
O1 Li1 F22 . . 71.93(13) ?
F12 Li1 F22 . . 101.30(16) ?
N1 Li1 F22 . . 116.44(18) ?
O1 B1 C11 . . 110.48(17) ?
O1 B1 C21 . . 103.31(17) ?
C11 B1 C21 . . 106.33(17) ?
O1 B1 C3 . . 107.04(17) ?
C11 B1 C3 . . 108.64(17) ?
C21 B1 C3 . . 120.78(18) ?
C2 C1 C7A . . 108.43(19) ?
C2 C1 C8 . . 127.9(2) ?
C7A C1 C8 . . 123.6(2) ?
C65 N1 C61 . . 118.32(17) ?
C65 N1 Li1 . . 114.26(18) ?
C61 N1 Li1 . . 112.92(17) ?
C65 N1 H1 . . 103.7(16) ?
C61 N1 H1 . . 104.5(17) ?
Li1 N1 H1 . . 100.4(16) ?
C33 O1 B1 . . 115.45(16) ?
C33 O1 Li1 . . 122.04(17) ?
B1 O1 Li1 . . 122.49(17) ?
C1 C2 C3 . . 112.69(19) ?
C1 C2 H2 . . 123.7 ?
C3 C2 H2 . . 123.7 ?
C2 C3 C3A . . 101.20(17) ?
C2 C3 C31 . . 112.09(17) ?
C3A C3 C31 . . 113.50(17) ?
C2 C3 B1 . . 113.60(17) ?
C3A C3 B1 . . 107.67(17) ?
C31 C3 B1 . . 108.65(17) ?
C4 C3A C7A . . 119.5(2) ?
C4 C3A C3 . . 131.6(2) ?
C7A C3A C3 . . 108.89(18) ?
C3A C4 C5 . . 119.6(2) ?
C3A C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 120.4(2) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C7 C6 C5 . . 121.1(2) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C7A . . 119.0(2) ?
C6 C7 H7 . . 120.5 ?
C7A C7 H7 . . 120.5 ?
C7 C7A C3A . . 120.5(2) ?
C7 C7A C1 . . 130.9(2) ?
C3A C7A C1 . . 108.61(19) ?
C1 C8 C9 . . 112.5(2) ?
C1 C8 C10 . . 109.49(19) ?
C9 C8 C10 . . 111.0(2) ?
C1 C8 H8 . . 107.9 ?
C9 C8 H8 . . 107.9 ?
C10 C8 H8 . . 107.9 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C32 C33 O1 . . 123.59(19) ?
C32 C33 C51 . . 122.89(19) ?
O1 C33 C51 . . 113.49(17) ?
C33 C32 C31 . . 125.79(19) ?
C33 C32 H32 . . 117.1 ?
C31 C32 H32 . . 117.1 ?
C32 C31 C41 . . 112.85(17) ?
C32 C31 C3 . . 111.96(17) ?
C41 C31 C3 . . 113.09(17) ?
C32 C31 H31 . . 106.1 ?
C41 C31 H31 . . 106.1 ?
C3 C31 H31 . . 106.1 ?
C12 C11 C16 . . 111.94(19) ?
C12 C11 B1 . . 127.77(19) ?
C16 C11 B1 . . 120.25(18) ?
C13 C12 F12 . . 114.67(19) ?
C13 C12 C11 . . 126.2(2) ?
F12 C12 C11 . . 119.09(18) ?
C12 F12 Li1 . . 116.25(17) ?
F13 C13 C14 . . 120.2(2) ?
F13 C13 C12 . . 121.0(2) ?
C14 C13 C12 . . 118.8(2) ?
F14 C14 C13 . . 120.9(2) ?
F14 C14 C15 . . 120.7(2) ?
C13 C14 C15 . . 118.4(2) ?
F15 C15 C16 . . 120.0(2) ?
F15 C15 C14 . . 119.5(2) ?
C16 C15 C14 . . 120.5(2) ?
F16 C16 C15 . . 115.68(19) ?
F16 C16 C11 . . 120.16(19) ?
C15 C16 C11 . . 124.2(2) ?
C26 C21 C22 . . 112.0(2) ?
C26 C21 B1 . . 131.63(19) ?
C22 C21 B1 . . 116.26(19) ?
F22 C22 C23 . . 114.9(2) ?
F22 C22 C21 . . 119.38(19) ?
C23 C22 C21 . . 125.7(2) ?
C22 F22 Li1 . . 126.88(15) ?
F23 C23 C22 . . 120.8(2) ?
F23 C23 C24 . . 120.3(2) ?
C22 C23 C24 . . 118.9(2) ?
F24 C24 C25 . . 120.9(2) ?
F24 C24 C23 . . 120.6(2) ?
C25 C24 C23 . . 118.5(2) ?
F25 C25 C24 . . 119.8(2) ?
F25 C25 C26 . . 120.1(2) ?
C24 C25 C26 . . 120.1(2) ?
F26 C26 C25 . . 114.53(19) ?
F26 C26 C21 . . 120.72(19) ?
C25 C26 C21 . . 124.7(2) ?
C56 C51 C52 . . 118.4(2) ?
C56 C51 C33 . . 121.0(2) ?
C52 C51 C33 . . 120.6(2) ?
C53 C52 C51 . . 120.6(2) ?
C53 C52 H52 . . 119.7 ?
C51 C52 H52 . . 119.7 ?
C54 C53 C52 . . 120.3(2) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C55 C54 C53 . . 119.7(2) ?
C55 C54 H54 . . 120.2 ?
C53 C54 H54 . . 120.2 ?
C54 C55 C56 . . 120.2(2) ?
C54 C55 H55 . . 119.9 ?
C56 C55 H55 . . 119.9 ?
C55 C56 C51 . . 121.0(2) ?
C55 C56 H56 . . 119.5 ?
C51 C56 H56 . . 119.5 ?
C46 C41 C42 . . 117.9(2) ?
C46 C41 C31 . . 122.30(19) ?
C42 C41 C31 . . 119.78(19) ?
C43 C42 C41 . . 121.0(2) ?
C43 C42 H42 . . 119.5 ?
C41 C42 H42 . . 119.5 ?
C42 C43 C44 . . 120.1(2) ?
C42 C43 H43 . . 119.9 ?
C44 C43 H43 . . 119.9 ?
C43 C44 C45 . . 119.8(2) ?
C43 C44 C47 . . 119.1(2) ?
C45 C44 C47 . . 121.1(2) ?
C46 C45 C44 . . 119.6(2) ?
C46 C45 H45 . . 120.2 ?
C44 C45 H45 . . 120.2 ?
C45 C46 C41 . . 121.5(2) ?
C45 C46 H46 . . 119.3 ?
C41 C46 H46 . . 119.3 ?
F3 C47 F1 . . 106.3(2) ?
F3 C47 F2 . . 106.75(19) ?
F1 C47 F2 . . 105.14(19) ?
F3 C47 C44 . . 113.86(19) ?
F1 C47 C44 . . 112.90(19) ?
F2 C47 C44 . . 111.3(2) ?
N1 C61 C67 . . 110.51(18) ?
N1 C61 C66 . . 106.35(18) ?
C67 C61 C66 . . 108.59(19) ?
N1 C61 C62 . . 111.18(18) ?
C67 C61 C62 . . 111.73(19) ?
C66 C61 C62 . . 108.28(19) ?
C63 C62 C61 . . 113.23(19) ?
C63 C62 H62A . . 108.9 ?
C61 C62 H62A . . 108.9 ?
C63 C62 H62B . . 108.9 ?
C61 C62 H62B . . 108.9 ?
H62A C62 H62B . . 107.7 ?
C62 C63 C64 . . 109.10(19) ?
C62 C63 H63A . . 109.9 ?
C64 C63 H63A . . 109.9 ?
C62 C63 H63B . . 109.9 ?
C64 C63 H63B . . 109.9 ?
H63A C63 H63B . . 108.3 ?
C63 C64 C65 . . 112.86(19) ?
C63 C64 H64A . . 109.0 ?
C65 C64 H64A . . 109.0 ?
C63 C64 H64B . . 109.0 ?
C65 C64 H64B . . 109.0 ?
H64A C64 H64B . . 107.8 ?
N1 C65 C69 . . 105.36(18) ?
N1 C65 C68 . . 111.68(19) ?
C69 C65 C68 . . 108.5(2) ?
N1 C65 C64 . . 111.50(18) ?
C69 C65 C64 . . 109.5(2) ?
C68 C65 C64 . . 110.10(19) ?
C61 C66 H66A . . 109.5 ?
C61 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C61 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C61 C67 H67A . . 109.5 ?
C61 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C61 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C65 C68 H68A . . 109.5 ?
C65 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C65 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C65 C69 H69A . . 109.5 ?
C65 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C65 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C72 C71 C76 . . 117.4(3) ?
C72 C71 C77 . . 121.2(3) ?
C76 C71 C77 . . 121.2(3) ?
C71 C72 C73 . . 121.5(3) ?
C71 C72 H72 . . 119.3 ?
C73 C72 H72 . . 119.3 ?
C74 C73 C72 . . 120.6(3) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C75 C74 C73 . . 118.6(3) ?
C75 C74 H74 . . 120.7 ?
C73 C74 H74 . . 120.7 ?
C74 C75 C76 . . 120.2(3) ?
C74 C75 H75 . . 119.9 ?
C76 C75 H75 . . 119.9 ?
C71 C76 C75 . . 121.4(3) ?
C71 C76 H76 . . 119.3 ?
C75 C76 H76 . . 119.3 ?
C71 C77 H77A . . 109.5 ?
C71 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C71 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 B1 O1 C33 . . . . -168.31(17) ?
C21 B1 O1 C33 . . . . 78.3(2) ?
C3 B1 O1 C33 . . . . -50.2(2) ?
C11 B1 O1 Li1 . . . . 13.5(3) ?
C21 B1 O1 Li1 . . . . -99.9(2) ?
C3 B1 O1 Li1 . . . . 131.6(2) ?
F12 Li1 O1 C33 . . . . 137.45(17) ?
N1 Li1 O1 C33 . . . . -8.6(6) ?
F22 Li1 O1 C33 . . . . -121.13(17) ?
F12 Li1 O1 B1 . . . . -44.5(2) ?
N1 Li1 O1 B1 . . . . 169.5(4) ?
F22 Li1 O1 B1 . . . . 56.96(18) ?
C7A C1 C2 C3 . . . . 2.8(2) ?
C8 C1 C2 C3 . . . . -174.3(2) ?
C1 C2 C3 C3A . . . . -4.1(2) ?
C1 C2 C3 C31 . . . . -125.4(2) ?
C1 C2 C3 B1 . . . . 111.0(2) ?
O1 B1 C3 C2 . . . . -177.09(17) ?
C11 B1 C3 C2 . . . . -57.8(2) ?
C21 B1 C3 C2 . . . . 65.3(2) ?
O1 B1 C3 C3A . . . . -65.9(2) ?
C11 B1 C3 C3A . . . . 53.4(2) ?
C21 B1 C3 C3A . . . . 176.54(18) ?
O1 B1 C3 C31 . . . . 57.4(2) ?
C11 B1 C3 C31 . . . . 176.74(16) ?
C21 B1 C3 C31 . . . . -60.1(2) ?
C2 C3 C3A C4 . . . . -177.0(2) ?
C31 C3 C3A C4 . . . . -56.7(3) ?
B1 C3 C3A C4 . . . . 63.6(3) ?
C2 C3 C3A C7A . . . . 3.9(2) ?
C31 C3 C3A C7A . . . . 124.16(19) ?
B1 C3 C3A C7A . . . . -115.55(18) ?
C7A C3A C4 C5 . . . . 0.9(3) ?
C3 C3A C4 C5 . . . . -178.2(2) ?
C3A C4 C5 C6 . . . . -0.3(3) ?
C4 C5 C6 C7 . . . . -0.5(3) ?
C5 C6 C7 C7A . . . . 0.8(3) ?
C6 C7 C7A C3A . . . . -0.2(3) ?
C6 C7 C7A C1 . . . . -178.7(2) ?
C4 C3A C7A C7 . . . . -0.6(3) ?
C3 C3A C7A C7 . . . . 178.61(19) ?
C4 C3A C7A C1 . . . . 178.20(19) ?
C3 C3A C7A C1 . . . . -2.5(2) ?
C2 C1 C7A C7 . . . . 178.6(2) ?
C8 C1 C7A C7 . . . . -4.2(4) ?
C2 C1 C7A C3A . . . . -0.1(2) ?
C8 C1 C7A C3A . . . . 177.1(2) ?
C2 C1 C8 C9 . . . . -26.3(3) ?
C7A C1 C8 C9 . . . . 157.0(2) ?
C2 C1 C8 C10 . . . . 97.5(3) ?
C7A C1 C8 C10 . . . . -79.2(3) ?
B1 O1 C33 C32 . . . . 23.9(3) ?
Li1 O1 C33 C32 . . . . -157.8(2) ?
B1 O1 C33 C51 . . . . -154.47(18) ?
Li1 O1 C33 C51 . . . . 23.7(3) ?
O1 C33 C32 C31 . . . . -2.6(3) ?
C51 C33 C32 C31 . . . . 175.7(2) ?
C33 C32 C31 C41 . . . . 141.3(2) ?
C33 C32 C31 C3 . . . . 12.4(3) ?
C2 C3 C31 C32 . . . . -165.37(17) ?
C3A C3 C31 C32 . . . . 80.7(2) ?
B1 C3 C31 C32 . . . . -39.0(2) ?
C2 C3 C31 C41 . . . . 65.8(2) ?
C3A C3 C31 C41 . . . . -48.1(2) ?
B1 C3 C31 C41 . . . . -167.84(17) ?
O1 B1 C11 C12 . . . . 21.4(3) ?
C21 B1 C11 C12 . . . . 132.8(2) ?
C3 B1 C11 C12 . . . . -95.8(2) ?
O1 B1 C11 C16 . . . . -160.94(18) ?
C21 B1 C11 C16 . . . . -49.5(2) ?
C3 B1 C11 C16 . . . . 81.9(2) ?
C16 C11 C12 C13 . . . . -0.8(3) ?
B1 C11 C12 C13 . . . . 177.1(2) ?
C16 C11 C12 F12 . . . . 177.32(18) ?
B1 C11 C12 F12 . . . . -4.8(3) ?
C13 C12 F12 Li1 . . . . 134.6(2) ?
C11 C12 F12 Li1 . . . . -43.7(3) ?
F12 C12 C13 F13 . . . . 1.4(3) ?
C11 C12 C13 F13 . . . . 179.6(2) ?
F12 C12 C13 C14 . . . . -178.04(19) ?
C11 C12 C13 C14 . . . . 0.1(4) ?
F13 C13 C14 F14 . . . . 0.7(3) ?
C12 C13 C14 F14 . . . . -179.8(2) ?
F13 C13 C14 C15 . . . . -179.1(2) ?
C12 C13 C14 C15 . . . . 0.3(3) ?
F14 C14 C15 F15 . . . . -0.7(3) ?
C13 C14 C15 F15 . . . . 179.2(2) ?
F14 C14 C15 C16 . . . . -179.9(2) ?
C13 C14 C15 C16 . . . . -0.1(4) ?
F15 C15 C16 F16 . . . . 0.0(3) ?
C14 C15 C16 F16 . . . . 179.2(2) ?
F15 C15 C16 C11 . . . . -179.9(2) ?
C14 C15 C16 C11 . . . . -0.7(4) ?
C12 C11 C16 F16 . . . . -178.85(19) ?
B1 C11 C16 F16 . . . . 3.1(3) ?
C12 C11 C16 C15 . . . . 1.0(3) ?
B1 C11 C16 C15 . . . . -177.0(2) ?
O1 B1 C21 C26 . . . . -127.4(2) ?
C11 B1 C21 C26 . . . . 116.2(2) ?
C3 B1 C21 C26 . . . . -8.0(3) ?
O1 B1 C21 C22 . . . . 56.3(2) ?
C11 B1 C21 C22 . . . . -60.0(2) ?
C3 B1 C21 C22 . . . . 175.75(18) ?
C26 C21 C22 F22 . . . . -178.71(18) ?
B1 C21 C22 F22 . . . . -1.7(3) ?
C26 C21 C22 C23 . . . . -1.0(3) ?
B1 C21 C22 C23 . . . . 176.0(2) ?
C23 C22 F22 Li1 . . . . 152.17(18) ?
C21 C22 F22 Li1 . . . . -29.9(3) ?
F22 C22 C23 F23 . . . . -0.5(3) ?
C21 C22 C23 F23 . . . . -178.3(2) ?
F22 C22 C23 C24 . . . . 178.61(19) ?
C21 C22 C23 C24 . . . . 0.8(4) ?
F23 C23 C24 F24 . . . . 0.3(3) ?
C22 C23 C24 F24 . . . . -178.8(2) ?
F23 C23 C24 C25 . . . . 179.1(2) ?
C22 C23 C24 C25 . . . . 0.0(3) ?
F24 C24 C25 F25 . . . . -1.4(3) ?
C23 C24 C25 F25 . . . . 179.8(2) ?
F24 C24 C25 C26 . . . . 178.3(2) ?
C23 C24 C25 C26 . . . . -0.5(3) ?
F25 C25 C26 F26 . . . . 1.6(3) ?
C24 C25 C26 F26 . . . . -178.07(19) ?
F25 C25 C26 C21 . . . . 180.00(19) ?
C24 C25 C26 C21 . . . . 0.3(3) ?
C22 C21 C26 F26 . . . . 178.70(17) ?
B1 C21 C26 F26 . . . . 2.3(3) ?
C22 C21 C26 C25 . . . . 0.4(3) ?
B1 C21 C26 C25 . . . . -175.9(2) ?
C32 C33 C51 C56 . . . . -141.8(2) ?
O1 C33 C51 C56 . . . . 36.7(3) ?
C32 C33 C51 C52 . . . . 36.0(3) ?
O1 C33 C51 C52 . . . . -145.6(2) ?
C56 C51 C52 C53 . . . . 0.8(4) ?
C33 C51 C52 C53 . . . . -177.0(2) ?
C51 C52 C53 C54 . . . . -1.3(4) ?
C52 C53 C54 C55 . . . . 0.6(4) ?
C53 C54 C55 C56 . . . . 0.5(4) ?
C54 C55 C56 C51 . . . . -0.9(4) ?
C52 C51 C56 C55 . . . . 0.3(3) ?
C33 C51 C56 C55 . . . . 178.0(2) ?
C32 C31 C41 C46 . . . . -34.8(3) ?
C3 C31 C41 C46 . . . . 93.6(2) ?
C32 C31 C41 C42 . . . . 144.7(2) ?
C3 C31 C41 C42 . . . . -86.9(2) ?
C46 C41 C42 C43 . . . . 0.8(3) ?
C31 C41 C42 C43 . . . . -178.78(19) ?
C41 C42 C43 C44 . . . . -0.4(3) ?
C42 C43 C44 C45 . . . . -0.2(3) ?
C42 C43 C44 C47 . . . . 179.5(2) ?
C43 C44 C45 C46 . . . . 0.4(3) ?
C47 C44 C45 C46 . . . . -179.4(2) ?
C44 C45 C46 C41 . . . . 0.0(3) ?
C42 C41 C46 C45 . . . . -0.6(3) ?
C31 C41 C46 C45 . . . . 178.94(19) ?
C43 C44 C47 F3 . . . . -165.2(2) ?
C45 C44 C47 F3 . . . . 14.6(3) ?
C43 C44 C47 F1 . . . . 73.5(3) ?
C45 C44 C47 F1 . . . . -106.8(2) ?
C43 C44 C47 F2 . . . . -44.5(3) ?
C45 C44 C47 F2 . . . . 135.3(2) ?
C65 N1 C61 C67 . . . . 82.3(2) ?
Li1 N1 C61 C67 . . . . -54.9(2) ?
C65 N1 C61 C66 . . . . -160.00(19) ?
Li1 N1 C61 C66 . . . . 62.7(2) ?
C65 N1 C61 C62 . . . . -42.3(3) ?
Li1 N1 C61 C62 . . . . -179.61(19) ?
N1 C61 C62 C63 . . . . 50.0(3) ?
C67 C61 C62 C63 . . . . -73.9(2) ?
C66 C61 C62 C63 . . . . 166.53(19) ?
C61 C62 C63 C64 . . . . -58.7(3) ?
C62 C63 C64 C65 . . . . 58.4(3) ?
C61 N1 C65 C69 . . . . 161.14(19) ?
Li1 N1 C65 C69 . . . . -62.1(2) ?
C61 N1 C65 C68 . . . . -81.3(2) ?
Li1 N1 C65 C68 . . . . 55.5(3) ?
C61 N1 C65 C64 . . . . 42.4(3) ?
Li1 N1 C65 C64 . . . . 179.10(19) ?
C63 C64 C65 N1 . . . . -49.8(3) ?
C63 C64 C65 C69 . . . . -166.0(2) ?
C63 C64 C65 C68 . . . . 74.8(2) ?
C76 C71 C72 C73 . . . . -5.6(5) ?
C77 C71 C72 C73 . . . . 178.9(3) ?
C71 C72 C73 C74 . . . . 5.5(5) ?
C72 C73 C74 C75 . . . . -4.0(5) ?
C73 C74 C75 C76 . . . . 2.9(5) ?
C72 C71 C76 C75 . . . . 4.5(5) ?
C77 C71 C76 C75 . . . . 180.0(3) ?
C74 C75 C76 C71 . . . . -3.2(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C62 H62A F2 1_666 0.99 2.57 3.492(3) 154.6 ?
C66 H66A F22 . 0.98 2.39 3.355(3) 169.0 ?
C67 H67B F2 1_666 0.98 2.58 3.457(3) 148.5 ?
C68 H68A F12 . 0.98 2.36 3.199(3) 143.3 ?

####################################################################### 
# 
# 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_erk7944
_database_code_depnum_ccdc_archive 'CCDC 1427500'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H39 B F10 Li N O'
_chemical_formula_iupac          ?
_chemical_formula_weight         781.49
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.0328(4)
_cell_length_b                   14.7766(5)
_cell_length_c                   20.8614(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3709.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.3900
_cell_measurement_theta_max      25.3194
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616

_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            39852
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             6550
_reflns_number_gt                5842
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0832
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         6550
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.1561P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 2372 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.20(19)

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'
Li Li -0.0003 0.0001 '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'
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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.6352(3) 0.5243(2) 0.47845(16) 0.0150(7) Uani d . . . 1 . .
C C1 0.5361(2) 0.72229(19) 0.42597(14) 0.0138(6) Uani d . . . 1 . .
Li Li1 0.4824(4) 0.4833(4) 0.5941(3) 0.0239(12) Uani d . . . 1 . .
N N1 0.3373(2) 0.43387(17) 0.63879(13) 0.0192(6) Uani d . . . 1 . .
H H1A 0.331(3) 0.473(2) 0.6718(17) 0.019(9) Uiso d . . . 1 . .
O O1 0.57440(17) 0.55562(12) 0.53968(9) 0.0157(4) Uani d . . . 1 . .
C C2 0.5898(2) 0.67885(18) 0.47382(14) 0.0136(6) Uani d . . . 1 . .
C C3 0.6846(2) 0.62160(19) 0.45031(14) 0.0135(6) Uani d . . . 1 . .
H H3 0.756 0.6385 0.4717 0.016 Uiso calc U . R 1 . .
C C3A 0.6866(2) 0.64408(18) 0.38018(14) 0.0129(6) Uani d . . . 1 . .
C C4 0.7577(2) 0.61581(19) 0.33171(14) 0.0153(6) Uani d . . . 1 . .
H H4 0.8181 0.5765 0.341 0.018 Uiso calc U . R 1 . .
C C5 0.7395(3) 0.6457(2) 0.26937(15) 0.0173(7) Uani d . . . 1 . .
H H5 0.7871 0.626 0.2359 0.021 Uiso calc U . R 1 . .
C C6 0.6527(3) 0.7039(2) 0.25566(14) 0.0194(7) Uani d . . . 1 . .
H H6 0.6414 0.7238 0.2129 0.023 Uiso calc U . R 1 . .
C C7 0.5819(3) 0.7335(2) 0.30390(14) 0.0183(7) Uani d . . . 1 . .
H H7 0.5226 0.7736 0.2942 0.022 Uiso calc U . R 1 . .
C C7A 0.5985(2) 0.70401(19) 0.36633(14) 0.0144(6) Uani d . . . 1 . .
C C8 0.4257(2) 0.77145(19) 0.43058(15) 0.0163(6) Uani d . . . 1 . .
H H8 0.3975 0.7629 0.4753 0.02 Uiso calc U . R 1 . .
C C10 0.4382(3) 0.8736(2) 0.41973(16) 0.0208(7) Uani d . . . 1 . .
H H10A 0.4846 0.8994 0.4537 0.031 Uiso calc U . R 1 . .
H H10B 0.3648 0.9022 0.4205 0.031 Uiso calc U . R 1 . .
H H10C 0.4734 0.8843 0.378 0.031 Uiso calc U . R 1 . .
C C9 0.3376(3) 0.7332(2) 0.38519(16) 0.0244(7) Uani d . . . 1 . .
H H9A 0.3598 0.7445 0.3407 0.037 Uiso calc U . R 1 . .
H H9B 0.266 0.7626 0.3936 0.037 Uiso calc U . R 1 . .
H H9C 0.3304 0.6678 0.3922 0.037 Uiso calc U . R 1 . .
C C31 0.5577(2) 0.64913(19) 0.53827(14) 0.0137(6) Uani d . . . 1 . .
C C32 0.5266(2) 0.6957(2) 0.59002(14) 0.0145(6) Uani d . . . 1 . .
C C33 0.5127(3) 0.7973(2) 0.58789(15) 0.0193(7) Uani d . . . 1 . .
H H33A 0.5413 0.8205 0.5471 0.029 Uiso calc U . R 1 . .
H H33B 0.554 0.8248 0.6234 0.029 Uiso calc U . R 1 . .
H H33C 0.4337 0.8126 0.5918 0.029 Uiso calc U . R 1 . .
C C41 0.5113(3) 0.65186(19) 0.65385(14) 0.0155(6) Uani d . . . 1 . .
C C42 0.4167(3) 0.6680(2) 0.69078(14) 0.0194(7) Uani d . . . 1 . .
H H42 0.3579 0.7033 0.6736 0.023 Uiso calc U . R 1 . .
C C43 0.4074(3) 0.6330(2) 0.75224(16) 0.0249(7) Uani d . . . 1 . .
H H43 0.3422 0.6446 0.7765 0.03 Uiso calc U . R 1 . .
C C44 0.4921(3) 0.5815(2) 0.77867(15) 0.0255(8) Uani d . . . 1 . .
H H44 0.4852 0.5574 0.8207 0.031 Uiso calc U . R 1 . .
C C45 0.5878(3) 0.5654(2) 0.74250(15) 0.0242(7) Uani d . . . 1 . .
H H45 0.647 0.5311 0.7603 0.029 Uiso calc U . R 1 . .
C C46 0.5966(3) 0.5994(2) 0.68075(14) 0.0188(7) Uani d . . . 1 . .
H H46 0.6614 0.5869 0.6563 0.023 Uiso calc U . R 1 . .
C C11 0.7234(3) 0.44624(19) 0.50272(14) 0.0154(6) Uani d . . . 1 . .
C C12 0.6890(3) 0.3794(2) 0.54513(15) 0.0181(7) Uani d . . . 1 . .
F F12 0.58157(15) 0.37968(11) 0.56737(9) 0.0239(4) Uani d . . . 1 . .
C C13 0.7548(3) 0.3094(2) 0.56735(16) 0.0228(7) Uani d . . . 1 . .
F F13 0.71421(18) 0.24728(12) 0.60814(10) 0.0335(5) Uani d . . . 1 . .
C C14 0.8625(3) 0.3038(2) 0.54592(16) 0.0252(8) Uani d . . . 1 . .
F F14 0.92852(17) 0.23582(13) 0.56560(11) 0.0370(5) Uani d . . . 1 . .
C C15 0.9012(3) 0.3681(2) 0.50376(16) 0.0223(7) Uani d . . . 1 . .
F F15 1.00588(15) 0.36143(13) 0.48130(10) 0.0330(5) Uani d . . . 1 . .
C C16 0.8326(3) 0.4374(2) 0.48369(14) 0.0173(7) Uani d . . . 1 . .
F F16 0.87768(14) 0.49657(11) 0.44183(8) 0.0217(4) Uani d . . . 1 . .
C C21 0.5513(2) 0.48338(18) 0.42337(14) 0.0148(6) Uani d . . . 1 . .
C C22 0.4388(2) 0.50178(19) 0.41831(15) 0.0178(7) Uani d . . . 1 . .
F F22 0.38511(14) 0.54517(12) 0.46632(9) 0.0259(4) Uani d . . . 1 . .
C C23 0.3742(2) 0.4805(2) 0.36531(16) 0.0218(7) Uani d . . . 1 . .
F F23 0.26488(15) 0.49997(13) 0.36412(10) 0.0328(5) Uani d . . . 1 . .
C C24 0.4227(3) 0.4410(2) 0.31314(15) 0.0223(7) Uani d . . . 1 . .
F F24 0.36251(17) 0.42272(13) 0.26028(9) 0.0324(5) Uani d . . . 1 . .
C C25 0.5348(3) 0.4213(2) 0.31480(14) 0.0199(7) Uani d . . . 1 . .
F F25 0.58522(16) 0.38469(13) 0.26342(9) 0.0300(5) Uani d . . . 1 . .
C C26 0.5946(2) 0.44074(19) 0.36942(14) 0.0161(6) Uani d . . . 1 . .
F F26 0.70382(14) 0.41951(11) 0.36724(8) 0.0206(4) Uani d . . . 1 . .
C C51 0.2375(3) 0.4526(2) 0.59706(15) 0.0197(7) Uani d . . . 1 . .
C C52 0.1283(3) 0.4267(2) 0.63083(17) 0.0273(8) Uani d . . . 1 . .
H H52A 0.1129 0.4714 0.665 0.033 Uiso calc U . R 1 . .
H H52B 0.0668 0.4299 0.5994 0.033 Uiso calc U . R 1 . .
C C53 0.1306(3) 0.3323(2) 0.66027(18) 0.0326(9) Uani d . . . 1 . .
H H53A 0.1371 0.2863 0.6259 0.039 Uiso calc U . R 1 . .
H H53B 0.0606 0.3211 0.6839 0.039 Uiso calc U . R 1 . .
C C54 0.2291(3) 0.3244(2) 0.70590(18) 0.0309(8) Uani d . . . 1 . .
H H54A 0.2309 0.2626 0.7242 0.037 Uiso calc U . R 1 . .
H H54B 0.2191 0.3675 0.7417 0.037 Uiso calc U . R 1 . .
C C55 0.3404(3) 0.3437(2) 0.67284(16) 0.0243(7) Uani d . . . 1 . .
C C56 0.2380(3) 0.5551(2) 0.58531(17) 0.0236(7) Uani d . . . 1 . .
H H56A 0.2245 0.5868 0.6258 0.035 Uiso calc U . R 1 . .
H H56B 0.1795 0.5706 0.5546 0.035 Uiso calc U . R 1 . .
H H56C 0.3104 0.5733 0.5681 0.035 Uiso calc U . R 1 . .
C C57 0.2487(3) 0.4022(2) 0.53308(16) 0.0256(8) Uani d . . . 1 . .
H H57A 0.3272 0.399 0.5209 0.038 Uiso calc U . R 1 . .
H H57B 0.207 0.4346 0.4999 0.038 Uiso calc U . R 1 . .
H H57C 0.2189 0.3408 0.5376 0.038 Uiso calc U . R 1 . .
C C58 0.4317(3) 0.3517(2) 0.72315(19) 0.0373(9) Uani d . . . 1 . .
H H58A 0.4366 0.295 0.7474 0.056 Uiso calc U . R 1 . .
H H58B 0.4143 0.4015 0.7525 0.056 Uiso calc U . R 1 . .
H H58C 0.5029 0.3636 0.702 0.056 Uiso calc U . R 1 . .
C C59 0.3706(3) 0.2669(2) 0.62727(18) 0.0275(8) Uani d . . . 1 . .
H H59A 0.4368 0.2836 0.6027 0.041 Uiso calc U . R 1 . .
H H59B 0.3085 0.2559 0.5978 0.041 Uiso calc U . R 1 . .
H H59C 0.3857 0.2119 0.652 0.041 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.543(4) ?
B1 C21 . 1.645(5) ?
B1 C11 . 1.647(4) ?
B1 C3 . 1.663(4) ?
C1 C2 . 1.351(4) ?
C1 C7A . 1.478(4) ?
C1 C8 . 1.517(4) ?
Li1 O1 . 1.913(6) ?
Li1 F12 . 2.020(6) ?
Li1 N1 . 2.109(6) ?
N1 C51 . 1.509(4) ?
N1 C55 . 1.510(4) ?
N1 H1A . 0.90(4) ?
O1 C31 . 1.396(3) ?
C2 C31 . 1.466(4) ?
C2 C3 . 1.503(4) ?
C3 C3A . 1.501(4) ?
C3 H3 . 1.0 ?
C3A C4 . 1.389(4) ?
C3A C7A . 1.411(4) ?
C4 C5 . 1.391(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.382(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.389(4) ?
C6 H6 . 0.95 ?
C7 C7A . 1.388(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.530(4) ?
C8 C10 . 1.533(4) ?
C8 H8 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C31 C32 . 1.334(4) ?
C32 C41 . 1.493(4) ?
C32 C33 . 1.511(4) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C41 C42 . 1.394(4) ?
C41 C46 . 1.404(4) ?
C42 C43 . 1.387(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.387(5) ?
C43 H43 . 0.95 ?
C44 C45 . 1.397(5) ?
C44 H44 . 0.95 ?
C45 C46 . 1.387(4) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C11 C16 . 1.379(4) ?
C11 C12 . 1.389(4) ?
C12 F12 . 1.373(4) ?
C12 C13 . 1.383(4) ?
C13 F13 . 1.343(4) ?
C13 C14 . 1.374(5) ?
C14 F14 . 1.345(4) ?
C14 C15 . 1.376(5) ?
C15 F15 . 1.347(4) ?
C15 C16 . 1.380(4) ?
C16 F16 . 1.350(3) ?
C21 C22 . 1.385(4) ?
C21 C26 . 1.391(4) ?
C22 F22 . 1.353(3) ?
C22 C23 . 1.387(4) ?
C23 F23 . 1.347(4) ?
C23 C24 . 1.366(5) ?
C24 F24 . 1.347(4) ?
C24 C25 . 1.381(5) ?
C25 F25 . 1.345(4) ?
C25 C26 . 1.378(4) ?
C26 F26 . 1.352(3) ?
C51 C57 . 1.534(4) ?
C51 C56 . 1.534(4) ?
C51 C52 . 1.538(4) ?
C52 C53 . 1.524(5) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.525(5) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.533(5) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C58 . 1.524(5) ?
C55 C59 . 1.524(5) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C21 . . 113.4(2) ?
O1 B1 C11 . . 105.2(2) ?
C21 B1 C11 . . 110.7(2) ?
O1 B1 C3 . . 101.6(2) ?
C21 B1 C3 . . 106.9(2) ?
C11 B1 C3 . . 118.9(3) ?
C2 C1 C7A . . 107.0(2) ?
C2 C1 C8 . . 126.8(3) ?
C7A C1 C8 . . 125.9(3) ?
O1 Li1 F12 . . 85.2(2) ?
O1 Li1 N1 . . 159.2(3) ?
F12 Li1 N1 . . 110.4(3) ?
C51 N1 C55 . . 116.9(2) ?
C51 N1 Li1 . . 109.9(2) ?
C55 N1 Li1 . . 119.5(2) ?
C51 N1 H1A . . 105.(2) ?
C55 N1 H1A . . 102.(2) ?
Li1 N1 H1A . . 101.(2) ?
C31 O1 B1 . . 110.4(2) ?
C31 O1 Li1 . . 118.8(2) ?
B1 O1 Li1 . . 126.8(2) ?
C1 C2 C31 . . 133.9(3) ?
C1 C2 C3 . . 112.9(3) ?
C31 C2 C3 . . 109.3(2) ?
C3A C3 C2 . . 101.9(2) ?
C3A C3 B1 . . 122.8(2) ?
C2 C3 B1 . . 95.8(2) ?
C3A C3 H3 . . 111.5 ?
C2 C3 H3 . . 111.5 ?
B1 C3 H3 . . 111.5 ?
C4 C3A C7A . . 120.2(3) ?
C4 C3A C3 . . 130.8(3) ?
C7A C3A C3 . . 109.1(3) ?
C3A C4 C5 . . 119.2(3) ?
C3A C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 120.6(3) ?
C5 C6 H6 . . 119.7 ?
C7 C6 H6 . . 119.7 ?
C7A C7 C6 . . 119.5(3) ?
C7A C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C7 C7A C3A . . 119.8(3) ?
C7 C7A C1 . . 131.2(3) ?
C3A C7A C1 . . 108.9(3) ?
C1 C8 C9 . . 113.0(2) ?
C1 C8 C10 . . 112.1(2) ?
C9 C8 C10 . . 109.9(3) ?
C1 C8 H8 . . 107.2 ?
C9 C8 H8 . . 107.2 ?
C10 C8 H8 . . 107.2 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C32 C31 O1 . . 122.3(3) ?
C32 C31 C2 . . 131.4(3) ?
O1 C31 C2 . . 106.1(2) ?
C31 C32 C41 . . 122.2(3) ?
C31 C32 C33 . . 121.4(3) ?
C41 C32 C33 . . 116.4(2) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C42 C41 C46 . . 118.0(3) ?
C42 C41 C32 . . 121.3(3) ?
C46 C41 C32 . . 120.4(3) ?
C43 C42 C41 . . 120.9(3) ?
C43 C42 H42 . . 119.6 ?
C41 C42 H42 . . 119.6 ?
C42 C43 C44 . . 120.8(3) ?
C42 C43 H43 . . 119.6 ?
C44 C43 H43 . . 119.6 ?
C43 C44 C45 . . 119.0(3) ?
C43 C44 H44 . . 120.5 ?
C45 C44 H44 . . 120.5 ?
C46 C45 C44 . . 120.2(3) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C45 C46 C41 . . 121.0(3) ?
C45 C46 H46 . . 119.5 ?
C41 C46 H46 . . 119.5 ?
C16 C11 C12 . . 113.6(3) ?
C16 C11 B1 . . 126.3(3) ?
C12 C11 B1 . . 120.1(3) ?
F12 C12 C13 . . 115.3(3) ?
F12 C12 C11 . . 119.6(3) ?
C13 C12 C11 . . 125.1(3) ?
C12 F12 Li1 . . 130.7(2) ?
F13 C13 C14 . . 120.5(3) ?
F13 C13 C12 . . 121.0(3) ?
C14 C13 C12 . . 118.4(3) ?
F14 C14 C13 . . 120.2(3) ?
F14 C14 C15 . . 120.8(3) ?
C13 C14 C15 . . 119.0(3) ?
F15 C15 C14 . . 119.2(3) ?
F15 C15 C16 . . 120.5(3) ?
C14 C15 C16 . . 120.3(3) ?
F16 C16 C11 . . 120.5(3) ?
F16 C16 C15 . . 115.9(3) ?
C11 C16 C15 . . 123.6(3) ?
C22 C21 C26 . . 113.2(3) ?
C22 C21 B1 . . 125.6(3) ?
C26 C21 B1 . . 120.1(3) ?
F22 C22 C21 . . 120.2(3) ?
F22 C22 C23 . . 115.5(3) ?
C21 C22 C23 . . 124.3(3) ?
F23 C23 C24 . . 119.6(3) ?
F23 C23 C22 . . 120.9(3) ?
C24 C23 C22 . . 119.5(3) ?
F24 C24 C23 . . 120.6(3) ?
F24 C24 C25 . . 120.2(3) ?
C23 C24 C25 . . 119.2(3) ?
F25 C25 C26 . . 120.5(3) ?
F25 C25 C24 . . 120.4(3) ?
C26 C25 C24 . . 119.1(3) ?
F26 C26 C25 . . 115.6(3) ?
F26 C26 C21 . . 119.8(3) ?
C25 C26 C21 . . 124.6(3) ?
N1 C51 C57 . . 110.1(3) ?
N1 C51 C56 . . 105.6(2) ?
C57 C51 C56 . . 109.8(3) ?
N1 C51 C52 . . 111.7(2) ?
C57 C51 C52 . . 110.7(3) ?
C56 C51 C52 . . 108.8(3) ?
C53 C52 C51 . . 113.4(3) ?
C53 C52 H52A . . 108.9 ?
C51 C52 H52A . . 108.9 ?
C53 C52 H52B . . 108.9 ?
C51 C52 H52B . . 108.9 ?
H52A C52 H52B . . 107.7 ?
C52 C53 C54 . . 109.6(3) ?
C52 C53 H53A . . 109.8 ?
C54 C53 H53A . . 109.8 ?
C52 C53 H53B . . 109.8 ?
C54 C53 H53B . . 109.8 ?
H53A C53 H53B . . 108.2 ?
C53 C54 C55 . . 112.6(3) ?
C53 C54 H54A . . 109.1 ?
C55 C54 H54A . . 109.1 ?
C53 C54 H54B . . 109.1 ?
C55 C54 H54B . . 109.1 ?
H54A C54 H54B . . 107.8 ?
N1 C55 C58 . . 105.9(3) ?
N1 C55 C59 . . 111.7(3) ?
C58 C55 C59 . . 108.4(3) ?
N1 C55 C54 . . 110.8(3) ?
C58 C55 C54 . . 109.5(3) ?
C59 C55 C54 . . 110.5(3) ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C51 C57 H57A . . 109.5 ?
C51 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C51 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C55 C59 H59A . . 109.5 ?
C55 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C55 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 B1 O1 C31 . . . . -98.2(3) ?
C11 B1 O1 C31 . . . . 140.8(2) ?
C3 B1 O1 C31 . . . . 16.2(3) ?
C21 B1 O1 Li1 . . . . 58.6(4) ?
C11 B1 O1 Li1 . . . . -62.5(4) ?
C3 B1 O1 Li1 . . . . 172.9(3) ?
C7A C1 C2 C31 . . . . -160.3(3) ?
C8 C1 C2 C31 . . . . 13.3(5) ?
C7A C1 C2 C3 . . . . -5.4(3) ?
C8 C1 C2 C3 . . . . 168.2(3) ?
C1 C2 C3 C3A . . . . 5.0(3) ?
C31 C2 C3 C3A . . . . 166.1(2) ?
C1 C2 C3 B1 . . . . -120.2(3) ?
C31 C2 C3 B1 . . . . 40.9(3) ?
O1 B1 C3 C3A . . . . -140.9(3) ?
C21 B1 C3 C3A . . . . -21.8(4) ?
C11 B1 C3 C3A . . . . 104.4(3) ?
O1 B1 C3 C2 . . . . -32.7(3) ?
C21 B1 C3 C2 . . . . 86.3(3) ?
C11 B1 C3 C2 . . . . -147.5(3) ?
C2 C3 C3A C4 . . . . 177.5(3) ?
B1 C3 C3A C4 . . . . -77.6(4) ?
C2 C3 C3A C7A . . . . -2.6(3) ?
B1 C3 C3A C7A . . . . 102.3(3) ?
C7A C3A C4 C5 . . . . -1.4(4) ?
C3 C3A C4 C5 . . . . 178.6(3) ?
C3A C4 C5 C6 . . . . 0.9(4) ?
C4 C5 C6 C7 . . . . -0.1(5) ?
C5 C6 C7 C7A . . . . -0.2(5) ?
C6 C7 C7A C3A . . . . -0.3(4) ?
C6 C7 C7A C1 . . . . -178.4(3) ?
C4 C3A C7A C7 . . . . 1.1(4) ?
C3 C3A C7A C7 . . . . -178.9(3) ?
C4 C3A C7A C1 . . . . 179.6(2) ?
C3 C3A C7A C1 . . . . -0.3(3) ?
C2 C1 C7A C7 . . . . -178.2(3) ?
C8 C1 C7A C7 . . . . 8.2(5) ?
C2 C1 C7A C3A . . . . 3.5(3) ?
C8 C1 C7A C3A . . . . -170.1(3) ?
C2 C1 C8 C9 . . . . -120.9(3) ?
C7A C1 C8 C9 . . . . 51.4(4) ?
C2 C1 C8 C10 . . . . 114.2(3) ?
C7A C1 C8 C10 . . . . -73.4(4) ?
B1 O1 C31 C32 . . . . -166.9(3) ?
Li1 O1 C31 C32 . . . . 34.3(4) ?
B1 O1 C31 C2 . . . . 8.6(3) ?
Li1 O1 C31 C2 . . . . -150.2(3) ?
C1 C2 C31 C32 . . . . -63.6(5) ?
C3 C2 C31 C32 . . . . 140.8(3) ?
C1 C2 C31 O1 . . . . 121.5(3) ?
C3 C2 C31 O1 . . . . -34.1(3) ?
O1 C31 C32 C41 . . . . 2.2(4) ?
C2 C31 C32 C41 . . . . -172.0(3) ?
O1 C31 C32 C33 . . . . 178.0(3) ?
C2 C31 C32 C33 . . . . 3.8(5) ?
C31 C32 C41 C42 . . . . -132.3(3) ?
C33 C32 C41 C42 . . . . 51.7(4) ?
C31 C32 C41 C46 . . . . 53.3(4) ?
C33 C32 C41 C46 . . . . -122.7(3) ?
C46 C41 C42 C43 . . . . 0.0(4) ?
C32 C41 C42 C43 . . . . -174.5(3) ?
C41 C42 C43 C44 . . . . 0.3(5) ?
C42 C43 C44 C45 . . . . 0.3(5) ?
C43 C44 C45 C46 . . . . -1.1(5) ?
C44 C45 C46 C41 . . . . 1.4(5) ?
C42 C41 C46 C45 . . . . -0.8(4) ?
C32 C41 C46 C45 . . . . 173.8(3) ?
O1 B1 C11 C16 . . . . -136.5(3) ?
C21 B1 C11 C16 . . . . 100.7(3) ?
C3 B1 C11 C16 . . . . -23.6(4) ?
O1 B1 C11 C12 . . . . 45.4(3) ?
C21 B1 C11 C12 . . . . -77.4(3) ?
C3 B1 C11 C12 . . . . 158.3(3) ?
C16 C11 C12 F12 . . . . -179.3(3) ?
B1 C11 C12 F12 . . . . -1.0(4) ?
C16 C11 C12 C13 . . . . -0.1(4) ?
B1 C11 C12 C13 . . . . 178.2(3) ?
C13 C12 F12 Li1 . . . . 141.2(3) ?
C11 C12 F12 Li1 . . . . -39.6(4) ?
F12 C12 C13 F13 . . . . -0.4(4) ?
C11 C12 C13 F13 . . . . -179.6(3) ?
F12 C12 C13 C14 . . . . 178.6(3) ?
C11 C12 C13 C14 . . . . -0.6(5) ?
F13 C13 C14 F14 . . . . 0.1(5) ?
C12 C13 C14 F14 . . . . -178.9(3) ?
F13 C13 C14 C15 . . . . 179.5(3) ?
C12 C13 C14 C15 . . . . 0.5(5) ?
F14 C14 C15 F15 . . . . 1.2(5) ?
C13 C14 C15 F15 . . . . -178.2(3) ?
F14 C14 C15 C16 . . . . 179.7(3) ?
C13 C14 C15 C16 . . . . 0.3(5) ?
C12 C11 C16 F16 . . . . 179.1(3) ?
B1 C11 C16 F16 . . . . 0.9(4) ?
C12 C11 C16 C15 . . . . 1.0(4) ?
B1 C11 C16 C15 . . . . -177.2(3) ?
F15 C15 C16 F16 . . . . -0.8(4) ?
C14 C15 C16 F16 . . . . -179.3(3) ?
F15 C15 C16 C11 . . . . 177.3(3) ?
C14 C15 C16 C11 . . . . -1.2(5) ?
O1 B1 C21 C22 . . . . 22.4(4) ?
C11 B1 C21 C22 . . . . 140.3(3) ?
C3 B1 C21 C22 . . . . -88.8(3) ?
O1 B1 C21 C26 . . . . -170.9(2) ?
C11 B1 C21 C26 . . . . -53.0(4) ?
C3 B1 C21 C26 . . . . 77.9(3) ?
C26 C21 C22 F22 . . . . -178.4(2) ?
B1 C21 C22 F22 . . . . -10.8(4) ?
C26 C21 C22 C23 . . . . 0.0(4) ?
B1 C21 C22 C23 . . . . 167.5(3) ?
F22 C22 C23 F23 . . . . -2.1(4) ?
C21 C22 C23 F23 . . . . 179.5(3) ?
F22 C22 C23 C24 . . . . 176.5(3) ?
C21 C22 C23 C24 . . . . -1.9(5) ?
F23 C23 C24 F24 . . . . 1.0(5) ?
C22 C23 C24 F24 . . . . -177.6(3) ?
F23 C23 C24 C25 . . . . -180.0(3) ?
C22 C23 C24 C25 . . . . 1.4(5) ?
F24 C24 C25 F25 . . . . 0.9(5) ?
C23 C24 C25 F25 . . . . -178.2(3) ?
F24 C24 C25 C26 . . . . 179.9(3) ?
C23 C24 C25 C26 . . . . 0.9(5) ?
F25 C25 C26 F26 . . . . -0.8(4) ?
C24 C25 C26 F26 . . . . -179.9(3) ?
F25 C25 C26 C21 . . . . 176.0(3) ?
C24 C25 C26 C21 . . . . -3.1(5) ?
C22 C21 C26 F26 . . . . 179.3(2) ?
B1 C21 C26 F26 . . . . 11.0(4) ?
C22 C21 C26 C25 . . . . 2.5(4) ?
B1 C21 C26 C25 . . . . -165.7(3) ?
C55 N1 C51 C57 . . . . -77.9(3) ?
Li1 N1 C51 C57 . . . . 62.7(3) ?
C55 N1 C51 C56 . . . . 163.6(3) ?
Li1 N1 C51 C56 . . . . -55.9(3) ?
C55 N1 C51 C52 . . . . 45.5(4) ?
Li1 N1 C51 C52 . . . . -174.0(3) ?
N1 C51 C52 C53 . . . . -48.9(4) ?
C57 C51 C52 C53 . . . . 74.1(4) ?
C56 C51 C52 C53 . . . . -165.1(3) ?
C51 C52 C53 C54 . . . . 55.4(4) ?
C52 C53 C54 C55 . . . . -57.7(4) ?
C51 N1 C55 C58 . . . . -166.3(3) ?
Li1 N1 C55 C58 . . . . 57.1(4) ?
C51 N1 C55 C59 . . . . 76.0(3) ?
Li1 N1 C55 C59 . . . . -60.6(4) ?
C51 N1 C55 C54 . . . . -47.6(4) ?
Li1 N1 C55 C54 . . . . 175.8(3) ?
C53 C54 C55 N1 . . . . 53.3(4) ?
C53 C54 C55 C58 . . . . 169.7(3) ?
C53 C54 C55 C59 . . . . -71.0(4) ?

