# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_LR337_0m
_database_code_depnum_ccdc_archive 'CCDC 1546291'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        LR337
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H17.44 B F24 Li O2.72'
_chemical_formula_weight         919.17

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   13.5464(8)
_cell_length_b                   13.5464(8)
_cell_length_c                   9.5297(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1748.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5295
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            20179
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2113
_reflns_number_gt                1599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+1.5779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2113
_refine_ls_number_parameters     264
_refine_ls_number_restraints     527
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2500 0.7500 0.0000 0.0212(8) Uani 1 4 d S T P . .
Li1 Li 0.7500 0.7500 0.3401(9) 0.049(2) Uani 1 4 d S T P . .
O1 O 0.7500 0.7500 0.5368(3) 0.0339(7) Uani 1 4 d S T P A .
H1X H 0.7319 0.7942 0.5960 0.051 Uiso 0.5 1 d R U P . .
O2' O 0.7500 0.7500 0.1454(13) 0.052(3) Uani 0.28 4 d S T P A .
H2X' H 0.7198 0.7145 0.0888 0.079 Uiso 0.14 1 d R U P . .
O2 O 0.7589(7) 0.6417(5) 0.2091(6) 0.084(2) Uani 0.36 1 d . . P A .
H2XA H 0.6897 0.6168 0.1443 0.127 Uiso 0.36 1 d R U P . .
H2XB H 0.8023 0.6383 0.1190 0.127 Uiso 0.36 1 d R U P . .
F4" F 0.5857(12) 0.8129(18) 0.430(3) 0.073(8) Uani 0.07 1 d D U P A 1
F5" F 0.518(2) 0.6780(10) 0.367(3) 0.073(9) Uani 0.07 1 d D U P A 1
F6" F 0.4453(17) 0.771(2) 0.514(2) 0.051(7) Uani 0.07 1 d D U P A 1
C7 C 0.41231(16) 1.07873(17) 0.1551(2) 0.0382(5) Uani 1 1 d D . . A 1
F1 F 0.49912(11) 1.11309(13) 0.19944(18) 0.0597(5) Uani 1 1 d . . . A 1
F2 F 0.34382(13) 1.12930(11) 0.2250(2) 0.0699(6) Uani 1 1 d . . . A 1
F3 F 0.40566(14) 1.10706(11) 0.02023(17) 0.0596(5) Uani 1 1 d . . . A 1
C8 C 0.5005(3) 0.7712(4) 0.3985(5) 0.0470(10) Uani 0.62 1 d D U P A 1
F4 F 0.5827(2) 0.7274(2) 0.3382(3) 0.0525(7) Uani 0.55 1 d D U P A 1
F5 F 0.4556(5) 0.6963(5) 0.4560(7) 0.0791(19) Uani 0.55 1 d D U P A 1
F6 F 0.5435(6) 0.8334(7) 0.4932(10) 0.055(2) Uani 0.55 1 d D U P A 1
C1 C 0.3209(12) 0.8177(10) 0.0966(13) 0.0213(13) Uani 0.62 1 d D U P A 1
C2 C 0.3344(9) 0.9194(9) 0.0806(13) 0.0201(13) Uani 0.62 1 d D U P A 1
H2 H 0.2991 0.9538 0.0096 0.024 Uiso 0.62 1 calc R U P A 1
C3 C 0.3990(11) 0.9705(5) 0.1678(13) 0.0270(14) Uani 0.62 1 d D U P A 1
C4 C 0.4547(6) 0.9284(6) 0.2742(9) 0.0323(13) Uani 0.62 1 d D U P A 1
H4 H 0.4984 0.9659 0.3311 0.039 Uiso 0.62 1 calc R U P A 1
C5 C 0.4420(4) 0.8273(5) 0.2914(6) 0.0323(11) Uani 0.62 1 d D U P A 1
C6 C 0.3767(6) 0.7763(8) 0.2064(9) 0.0264(14) Uani 0.62 1 d D U P A 1
H6 H 0.3689 0.7076 0.2236 0.032 Uiso 0.62 1 calc R U P A 1
C8' C 0.4576(7) 0.7712(7) 0.4497(8) 0.0426(14) Uani 0.38 1 d D U P A 2
F4' F 0.5282(11) 0.8110(11) 0.5103(17) 0.057(2) Uani 0.38 1 d . U P A 2
F5' F 0.4811(7) 0.6763(6) 0.4262(10) 0.060(2) Uani 0.38 1 d . U P A 2
F6' F 0.3940(3) 0.7731(4) 0.5522(4) 0.0536(11) Uani 0.38 1 d . U P A 2
C1' C 0.321(2) 0.8152(16) 0.111(2) 0.022(2) Uani 0.38 1 d D U P A 2
C2' C 0.3435(17) 0.9150(16) 0.095(2) 0.025(2) Uani 0.38 1 d D U P A 2
H2' H 0.3154 0.9481 0.0167 0.030 Uiso 0.38 1 calc R U P A 2
C3' C 0.4034(19) 0.9703(7) 0.184(2) 0.0260(19) Uani 0.38 1 d D U P A 2
C4' C 0.4408(11) 0.9166(9) 0.2957(16) 0.032(2) Uani 0.38 1 d D U P A 2
H4' H 0.4822 0.9496 0.3611 0.039 Uiso 0.38 1 calc R U P A 2
C5' C 0.4212(7) 0.8184(8) 0.3171(10) 0.0319(17) Uani 0.38 1 d D U P A 2
C6' C 0.3618(10) 0.7662(12) 0.2256(14) 0.0235(19) Uani 0.38 1 d D U P A 2
H6' H 0.3488 0.6981 0.2408 0.028 Uiso 0.38 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.616(14) 8_665 ?
B1 C1 1.616(14) 7_565 ?
B1 C1 1.616(14) 2_565 ?
B1 C1 1.616(14) . ?
B1 C1' 1.68(2) . ?
B1 C1' 1.68(2) 7_565 ?
B1 C1' 1.68(2) 8_665 ?
B1 C1' 1.68(2) 2_565 ?
Li1 O2' 1.856(15) . ?
Li1 O1 1.874(9) . ?
Li1 O2 1.930(8) . ?
Li1 O2 1.930(8) 4_565 ?
Li1 O2 1.930(8) 3_655 ?
Li1 O2 1.930(8) 2_665 ?
Li1 F4 2.287(3) 2_665 ?
Li1 F4 2.287(3) 4_565 ?
Li1 F4 2.287(3) 3_655 ?
Li1 F4 2.287(3) . ?
Li1 F4" 2.53(2) . ?
Li1 F4" 2.53(2) 4_565 ?
O2' O2 1.593(8) 3_655 ?
O2' O2 1.593(8) 2_665 ?
O2' O2 1.593(8) 4_565 ?
O2 F4 1.478(7) 3_655 ?
F4" C8 1.320(10) . ?
F5" F4 1.13(3) . ?
F5" C8 1.319(10) . ?
F6" C8 1.334(10) . ?
C7 F2 1.332(3) . ?
C7 F1 1.334(3) . ?
C7 F3 1.344(3) . ?
C7 C3 1.483(6) . ?
C8 F5 1.303(8) . ?
C8 F6 1.366(9) . ?
C8 F4 1.386(6) . ?
C8 C5 1.500(6) . ?
F4 O2 1.478(7) 4_565 ?
C1 C2 1.397(6) . ?
C1 C6 1.409(7) . ?
C2 C3 1.391(6) . ?
C3 C4 1.387(7) . ?
C4 C5 1.389(6) . ?
C5 C6 1.384(6) . ?
C8' F4' 1.241(16) . ?
C8' F6' 1.302(11) . ?
C8' F5' 1.343(13) . ?
C8' C5' 1.499(8) . ?
C1' C6' 1.392(9) . ?
C1' C2' 1.393(9) . ?
C2' C3' 1.391(9) . ?
C3' C4' 1.387(9) . ?
C4' C5' 1.371(9) . ?
C5' C6' 1.381(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C1 110.6(10) 8_665 7_565 ?
C1 B1 C1 108.9(5) 8_665 2_565 ?
C1 B1 C1 108.9(5) 7_565 2_565 ?
C1 B1 C1 108.9(5) 8_665 . ?
C1 B1 C1 108.9(5) 7_565 . ?
C1 B1 C1 110.6(10) 2_565 . ?
C1' B1 C1' 113.2(9) . 7_565 ?
C1' B1 C1' 113.2(9) . 8_665 ?
C1' B1 C1' 102.2(16) 7_565 8_665 ?
C1' B1 C1' 102.2(16) . 2_565 ?
C1' B1 C1' 113.2(9) 7_565 2_565 ?
C1' B1 C1' 113.2(9) 8_665 2_565 ?
O2' Li1 O1 180.0 . . ?
O2' Li1 O2 49.7(3) . . ?
O1 Li1 O2 130.3(3) . . ?
O2' Li1 O2 49.7(3) . 4_565 ?
O1 Li1 O2 130.3(3) . 4_565 ?
O2 Li1 O2 65.3(3) . 4_565 ?
O2' Li1 O2 49.7(3) . 3_655 ?
O1 Li1 O2 130.3(3) . 3_655 ?
O2 Li1 O2 65.3(3) . 3_655 ?
O2 Li1 O2 99.4(5) 4_565 3_655 ?
O2' Li1 O2 49.7(3) . 2_665 ?
O1 Li1 O2 130.3(3) . 2_665 ?
O2 Li1 O2 99.4(5) . 2_665 ?
O2 Li1 O2 65.3(3) 4_565 2_665 ?
O2 Li1 O2 65.3(3) 3_655 2_665 ?
O2' Li1 F4 89.6(2) . 2_665 ?
O1 Li1 F4 90.4(2) . 2_665 ?
O2 Li1 F4 92.0(3) . 2_665 ?
O2 Li1 F4 139.2(4) 4_565 2_665 ?
O2 Li1 F4 39.9(2) 3_655 2_665 ?
O2 Li1 F4 87.4(3) 2_665 2_665 ?
O2' Li1 F4 89.6(2) . 4_565 ?
O1 Li1 F4 90.4(2) . 4_565 ?
O2 Li1 F4 139.2(4) . 4_565 ?
O2 Li1 F4 87.4(3) 4_565 4_565 ?
O2 Li1 F4 92.0(3) 3_655 4_565 ?
O2 Li1 F4 39.9(2) 2_665 4_565 ?
F4 Li1 F4 89.996(4) 2_665 4_565 ?
O2' Li1 F4 89.6(2) . 3_655 ?
O1 Li1 F4 90.4(2) . 3_655 ?
O2 Li1 F4 39.9(2) . 3_655 ?
O2 Li1 F4 92.0(3) 4_565 3_655 ?
O2 Li1 F4 87.4(3) 3_655 3_655 ?
O2 Li1 F4 139.2(4) 2_665 3_655 ?
F4 Li1 F4 89.997(4) 2_665 3_655 ?
F4 Li1 F4 179.1(4) 4_565 3_655 ?
O2' Li1 F4 89.5(2) . . ?
O1 Li1 F4 90.5(2) . . ?
O2 Li1 F4 87.4(3) . . ?
O2 Li1 F4 39.9(2) 4_565 . ?
O2 Li1 F4 139.2(4) 3_655 . ?
O2 Li1 F4 92.0(3) 2_665 . ?
F4 Li1 F4 179.1(4) 2_665 . ?
F4 Li1 F4 89.997(4) 4_565 . ?
F4 Li1 F4 89.996(4) 3_655 . ?
O2' Li1 F4" 109.8(6) . . ?
O1 Li1 F4" 70.2(6) . . ?
O2 Li1 F4" 122.0(5) . . ?
O2 Li1 F4" 64.6(6) 4_565 . ?
O2 Li1 F4" 150.0(7) 3_655 . ?
O2 Li1 F4" 84.7(7) 2_665 . ?
F4 Li1 F4" 146.0(5) 2_665 . ?
F4 Li1 F4" 63.4(5) 4_565 . ?
F4 Li1 F4" 117.0(5) 3_655 . ?
F4 Li1 F4" 34.6(4) . . ?
O2' Li1 F4" 109.8(6) . 4_565 ?
O1 Li1 F4" 70.2(6) . 4_565 ?
O2 Li1 F4" 150.0(7) . 4_565 ?
O2 Li1 F4" 122.0(5) 4_565 4_565 ?
O2 Li1 F4" 84.7(7) 3_655 4_565 ?
O2 Li1 F4" 64.6(6) 2_665 4_565 ?
F4 Li1 F4" 63.4(5) 2_665 4_565 ?
F4 Li1 F4" 34.6(4) 4_565 4_565 ?
F4 Li1 F4" 146.0(5) 3_655 4_565 ?
F4 Li1 F4" 117.0(5) . 4_565 ?
F4" Li1 F4" 83.4(4) . 4_565 ?
O2 O2' O2 81.6(3) 3_655 2_665 ?
O2 O2' O2 135.2(9) 3_655 4_565 ?
O2 O2' O2 81.6(3) 2_665 4_565 ?
O2 O2' Li1 67.6(5) 3_655 . ?
O2 O2' Li1 67.6(5) 2_665 . ?
O2 O2' Li1 67.6(5) 4_565 . ?
F4 O2 Li1 83.1(3) 3_655 . ?
C8 F4" Li1 123.2(16) . . ?
F4 F5" C8 68.3(9) . . ?
F2 C7 F1 106.01(18) . . ?
F2 C7 F3 106.6(2) . . ?
F1 C7 F3 105.22(19) . . ?
F2 C7 C3 112.5(7) . . ?
F1 C7 C3 115.3(5) . . ?
F3 C7 C3 110.6(5) . . ?
F5 C8 F5" 55.6(12) . . ?
F5 C8 F4" 130.2(13) . . ?
F5" C8 F4" 107.5(13) . . ?
F5 C8 F6" 52.3(12) . . ?
F5" C8 F6" 106.6(13) . . ?
F4" C8 F6" 107.7(13) . . ?
F5 C8 F6 113.6(6) . . ?
F5" C8 F6 131.4(14) . . ?
F4" C8 F6 38.0(13) . . ?
F6" C8 F6 72.2(13) . . ?
F5 C8 F4 102.5(5) . . ?
F5" C8 F4 49.5(12) . . ?
F4" C8 F4 64.8(12) . . ?
F6" C8 F4 142.5(12) . . ?
F6 C8 F4 101.3(5) . . ?
F5 C8 C5 115.7(5) . . ?
F5" C8 C5 115.4(14) . . ?
F4" C8 C5 113.6(13) . . ?
F6" C8 C5 105.5(12) . . ?
F6 C8 C5 111.2(6) . . ?
F4 C8 C5 111.1(4) . . ?
F5" F4 C8 62.2(7) . . ?
F5" F4 O2 133.9(13) . 4_565 ?
C8 F4 O2 136.5(4) . 4_565 ?
F5" F4 Li1 147.0(13) . . ?
C8 F4 Li1 137.4(3) . . ?
O2 F4 Li1 56.9(3) 4_565 . ?
C2 C1 C6 113.8(11) . . ?
C2 C1 B1 125.1(7) . . ?
C6 C1 B1 121.1(9) . . ?
C3 C2 C1 120.5(10) . . ?
C4 C3 C2 125.1(7) . . ?
C4 C3 C7 113.6(7) . . ?
C2 C3 C7 121.3(8) . . ?
C3 C4 C5 115.1(6) . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 C8 118.8(6) . . ?
C4 C5 C8 121.0(5) . . ?
C5 C6 C1 125.3(9) . . ?
F4' C8' F6' 98.7(9) . . ?
F4' C8' F5' 108.1(11) . . ?
F6' C8' F5' 107.5(9) . . ?
F4' C8' C5' 117.4(11) . . ?
F6' C8' C5' 113.9(7) . . ?
F5' C8' C5' 110.2(8) . . ?
C6' C1' C2' 117.6(18) . . ?
C6' C1' B1 118.0(14) . . ?
C2' C1' B1 124.4(12) . . ?
C3' C2' C1' 125.6(18) . . ?
C4' C3' C2' 113.5(12) . . ?
C5' C4' C3' 123.5(11) . . ?
C4' C5' C6' 121.0(10) . . ?
C4' C5' C8' 118.4(9) . . ?
C6' C5' C8' 120.3(10) . . ?
C5' C6' C1' 118.7(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Li1 O2' O2 -90.001(2) . . . 3_655 ?
O2 Li1 O2' O2 180.000(1) 4_565 . . 3_655 ?
O2 Li1 O2' O2 90.000(2) 2_665 . . 3_655 ?
F4 Li1 O2' O2 3.0(4) 2_665 . . 3_655 ?
F4 Li1 O2' O2 93.0(4) 4_565 . . 3_655 ?
F4 Li1 O2' O2 -87.0(4) 3_655 . . 3_655 ?
F4 Li1 O2' O2 -177.0(4) . . . 3_655 ?
F4" Li1 O2' O2 154.4(6) . . . 3_655 ?
F4" Li1 O2' O2 64.4(6) 4_565 . . 3_655 ?
O2 Li1 O2' O2 179.999(2) . . . 2_665 ?
O2 Li1 O2' O2 90.000(2) 4_565 . . 2_665 ?
O2 Li1 O2' O2 -90.000(2) 3_655 . . 2_665 ?
F4 Li1 O2' O2 -87.0(4) 2_665 . . 2_665 ?
F4 Li1 O2' O2 3.0(4) 4_565 . . 2_665 ?
F4 Li1 O2' O2 -177.0(4) 3_655 . . 2_665 ?
F4 Li1 O2' O2 93.0(4) . . . 2_665 ?
F4" Li1 O2' O2 64.4(6) . . . 2_665 ?
F4" Li1 O2' O2 -25.6(6) 4_565 . . 2_665 ?
O2 Li1 O2' O2 89.999(2) . . . 4_565 ?
O2 Li1 O2' O2 180.000(1) 3_655 . . 4_565 ?
O2 Li1 O2' O2 -90.000(2) 2_665 . . 4_565 ?
F4 Li1 O2' O2 -177.0(4) 2_665 . . 4_565 ?
F4 Li1 O2' O2 -87.0(4) 4_565 . . 4_565 ?
F4 Li1 O2' O2 93.0(4) 3_655 . . 4_565 ?
F4 Li1 O2' O2 3.0(4) . . . 4_565 ?
F4" Li1 O2' O2 -25.6(6) . . . 4_565 ?
F4" Li1 O2' O2 -115.6(6) 4_565 . . 4_565 ?
F4 F5" C8 F5 -158(2) . . . . ?
F4 F5" C8 F4" -31(2) . . . . ?
F4 F5" C8 F6" -146.4(15) . . . . ?
F4 F5" C8 F6 -66(2) . . . . ?
F4 F5" C8 C5 96.7(13) . . . . ?
Li1 F4" C8 F5 84(2) . . . . ?
Li1 F4" C8 F5" 25(2) . . . . ?
Li1 F4" C8 F6" 139.5(18) . . . . ?
Li1 F4" C8 F6 161(3) . . . . ?
Li1 F4" C8 F4 -0.9(10) . . . . ?
Li1 F4" C8 C5 -104.1(16) . . . . ?
C8 F5" F4 O2 -129.1(8) . . . 4_565 ?
C8 F5" F4 Li1 135.6(13) . . . . ?
F5 C8 F4 F5" 18.2(18) . . . . ?
F4" C8 F4 F5" 147(2) . . . . ?
F6" C8 F4 F5" 60(3) . . . . ?
F6 C8 F4 F5" 135.8(18) . . . . ?
C5 C8 F4 F5" -106.0(18) . . . . ?
F5 C8 F4 O2 143.8(6) . . . 4_565 ?
F5" C8 F4 O2 125.7(19) . . . 4_565 ?
F4" C8 F4 O2 -87.4(15) . . . 4_565 ?
F6" C8 F4 O2 -174(2) . . . 4_565 ?
F6 C8 F4 O2 -98.6(7) . . . 4_565 ?
C5 C8 F4 O2 19.6(7) . . . 4_565 ?
F5 C8 F4 Li1 -127.6(5) . . . . ?
F5" C8 F4 Li1 -145.8(18) . . . . ?
F4" C8 F4 Li1 1.2(14) . . . . ?
F6" C8 F4 Li1 -85(2) . . . . ?
F6 C8 F4 Li1 -10.0(7) . . . . ?
C5 C8 F4 Li1 108.2(5) . . . . ?
C1 B1 C1 C2 -10.8(12) 8_665 . . . ?
C1 B1 C1 C2 109.9(16) 7_565 . . . ?
C1 B1 C1 C2 -130.5(14) 2_565 . . . ?
C1 B1 C1 C6 170.0(12) 8_665 . . . ?
C1 B1 C1 C6 -69.3(7) 7_565 . . . ?
C1 B1 C1 C6 50.3(9) 2_565 . . . ?
C6 C1 C2 C3 0.6(9) . . . . ?
B1 C1 C2 C3 -178.6(14) . . . . ?
C1 C2 C3 C4 0.4(11) . . . . ?
C1 C2 C3 C7 -178.4(14) . . . . ?
F2 C7 C3 C4 -94.9(11) . . . . ?
F1 C7 C3 C4 26.9(14) . . . . ?
F3 C7 C3 C4 146.1(9) . . . . ?
F2 C7 C3 C2 84.0(11) . . . . ?
F1 C7 C3 C2 -154.3(8) . . . . ?
F3 C7 C3 C2 -35.0(12) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C7 C3 C4 C5 178.4(9) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C3 C4 C5 C8 177.5(9) . . . . ?
F5 C8 C5 C6 -34.5(8) . . . . ?
F5" C8 C5 C6 27.8(15) . . . . ?
F4" C8 C5 C6 152.6(14) . . . . ?
F6" C8 C5 C6 -89.7(14) . . . . ?
F6 C8 C5 C6 -166.2(6) . . . . ?
F4 C8 C5 C6 81.8(6) . . . . ?
F5 C8 C5 C4 147.4(7) . . . . ?
F5" C8 C5 C4 -150.3(15) . . . . ?
F4" C8 C5 C4 -25.5(15) . . . . ?
F6" C8 C5 C4 92.2(14) . . . . ?
F6 C8 C5 C4 15.7(8) . . . . ?
F4 C8 C5 C4 -96.2(6) . . . . ?
C4 C5 C6 C1 1.7(12) . . . . ?
C8 C5 C6 C1 -176.3(10) . . . . ?
C2 C1 C6 C5 -1.7(14) . . . . ?
B1 C1 C6 C5 177.6(9) . . . . ?
C1' B1 C1' C6' -77.8(10) 7_565 . . . ?
C1' B1 C1' C6' 166.5(18) 8_665 . . . ?
C1' B1 C1' C6' 44.4(14) 2_565 . . . ?
C1' B1 C1' C2' 102(3) 7_565 . . . ?
C1' B1 C1' C2' -14(2) 8_665 . . . ?
C1' B1 C1' C2' -136(2) 2_565 . . . ?
C6' C1' C2' C3' 0.4(17) . . . . ?
B1 C1' C2' C3' -179(2) . . . . ?
C1' C2' C3' C4' -0.4(16) . . . . ?
C2' C3' C4' C5' 0(2) . . . . ?
C3' C4' C5' C6' 0(2) . . . . ?
C3' C4' C5' C8' -173.9(17) . . . . ?
F4' C8' C5' C4' -22.8(17) . . . . ?
F6' C8' C5' C4' 91.9(11) . . . . ?
F5' C8' C5' C4' -147.1(11) . . . . ?
F4' C8' C5' C6' 163.1(13) . . . . ?
F6' C8' C5' C6' -82.2(12) . . . . ?
F5' C8' C5' C6' 38.8(14) . . . . ?
C4' C5' C6' C1' 0(2) . . . . ?
C8' C5' C6' C1' 173.7(16) . . . . ?
C2' C1' C6' C5' 0(2) . . . . ?
B1 C1' C6' C5' 179.5(15) . . . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_IMRbBArf_0m
_database_code_depnum_ccdc_archive 'CCDC 1546294'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H14 B F24 O Rb'
_chemical_formula_weight         966.71

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'
Rb Rb -0.9393 2.9676 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   13.5956(17)
_cell_length_b                   13.5956(17)
_cell_length_c                   9.2978(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1718.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2098
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.83

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.600
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            6734
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         32.723
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3049
_reflns_number_gt                2315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+1.6628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3049
_refine_ls_number_parameters     160
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb -0.2500 0.7500 0.54770(6) 0.02548(15) Uani 1 4 d DS T P . .
B1 B 0.2500 0.7500 1.0000 0.0135(8) Uani 1 4 d S T P . .
C1 C 0.18131(15) 0.81952(15) 0.8963(2) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.22365(17) 0.86931(16) 0.7796(2) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.2915 0.8599 0.7597 0.021 Uiso 1 1 calc R U . . .
C3 C 0.16931(19) 0.93209(17) 0.6919(3) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.07023(19) 0.94842(17) 0.7167(3) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.0335 0.9921 0.6577 0.025 Uiso 1 1 calc R U . . .
C5 C 0.02641(17) 0.89909(17) 0.8300(3) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.08054(16) 0.83587(16) 0.9181(2) 0.0155(4) Uani 1 1 d . . . . .
H6 H 0.0482 0.8030 0.9949 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2180(2) 0.9789(2) 0.5652(3) 0.0330(6) Uani 1 1 d D . . . .
C8 C -0.08212(18) 0.90966(19) 0.8534(3) 0.0229(5) Uani 1 1 d . . . . .
F1 F 0.2297(2) 0.91449(17) 0.4542(2) 0.0456(7) Uani 0.905(5) 1 d D U P A 1
F2 F 0.3069(2) 1.0111(3) 0.5903(3) 0.0697(12) Uani 0.905(5) 1 d D U P A 1
F3 F 0.16389(19) 1.05046(18) 0.5061(3) 0.0428(6) Uani 0.905(5) 1 d D U P A 1
F1' F 0.1820(19) 1.0277(17) 0.447(2) 0.057(4) Uani 0.095(5) 1 d D U P A 2
F2' F 0.3034(13) 0.9400(17) 0.512(3) 0.066(6) Uani 0.095(5) 1 d D U P A 2
F3' F 0.2576(19) 1.0645(12) 0.634(2) 0.059(4) Uani 0.095(5) 1 d D U P A 2
F4 F -0.13285(13) 0.84471(14) 0.7730(2) 0.0369(4) Uani 1 1 d . . . . .
F5 F -0.11658(13) 0.99788(13) 0.8169(2) 0.0342(4) Uani 1 1 d . . . . .
F6 F -0.10976(13) 0.89429(17) 0.9902(2) 0.0407(5) Uani 1 1 d . . . . .
O1W O -0.2401 0.7665 0.2328 0.060 Uani 0.15 1 d D U P B -1
H1W1 H -0.1841 0.7664 0.1922 0.090 Uiso 0.15 1 d D U P C -1
H1W2 H -0.2717 0.8132 0.1933 0.090 Uiso 0.15 1 d D U P D -1
O1W' O -0.2930 0.6996 0.2460 0.072 Uani 0.1 1 d D U P B -2
H1W3 H -0.2538 0.6586 0.2076 0.108 Uiso 0.1 1 d D U P E -2
H1W4 H -0.3217 0.7277 0.1759 0.108 Uiso 0.1 1 d D U P F -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
Rb1 F4 2.9295(18) 3_565 ?
Rb1 F4 2.9295(18) 4_455 ?
Rb1 F4 2.9295(18) 2_465 ?
Rb1 F4 2.9295(18) . ?
Rb1 O1W 2.9392(8) . ?
Rb1 O1W' 2.9462(7) . ?
Rb1 F3 2.997(2) 6_556 ?
Rb1 F3 2.997(2) 7_466 ?
Rb1 F3 2.997(2) 8_666 ?
Rb1 F3 2.997(2) 5_576 ?
Rb1 F3' 3.04(2) 7_466 ?
Rb1 F3' 3.04(2) 6_556 ?
B1 C1 1.642(2) 7_567 ?
B1 C1 1.642(2) 2_565 ?
B1 C1 1.642(2) 8_667 ?
B1 C1 1.642(2) . ?
C1 C2 1.403(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.385(4) . ?
C3 C7 1.494(4) . ?
C4 C5 1.384(3) . ?
C5 C6 1.396(3) . ?
C5 C8 1.498(3) . ?
C7 F2 1.306(4) . ?
C7 F3 1.338(4) . ?
C7 F1 1.362(4) . ?
C7 F2' 1.367(9) . ?
C7 F1' 1.375(9) . ?
C7 F3' 1.435(9) . ?
C8 F5 1.332(3) . ?
C8 F6 1.343(3) . ?
C8 F4 1.347(3) . ?
F2 Rb1 3.577(4) 5_576 ?
F3 Rb1 2.997(2) 5_576 ?
F1' Rb1 3.16(3) 5_576 ?
F3' Rb1 3.04(2) 5_576 ?

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
F4 Rb1 F4 88.71(9) 3_565 4_455 ?
F4 Rb1 F4 59.25(5) 3_565 2_465 ?
F4 Rb1 F4 59.25(5) 4_455 2_465 ?
F4 Rb1 F4 59.25(5) 3_565 . ?
F4 Rb1 F4 59.26(5) 4_455 . ?
F4 Rb1 F4 88.71(9) 2_465 . ?
F4 Rb1 O1W 133.70(4) 3_565 . ?
F4 Rb1 O1W 137.18(4) 4_455 . ?
F4 Rb1 O1W 140.39(4) 2_465 . ?
F4 Rb1 O1W 130.84(4) . . ?
F4 Rb1 O1W' 136.05(4) 3_565 . ?
F4 Rb1 O1W' 129.92(4) 4_455 . ?
F4 Rb1 O1W' 118.09(4) 2_465 . ?
F4 Rb1 O1W' 152.98(4) . . ?
F4 Rb1 F3 116.09(6) 3_565 6_556 ?
F4 Rb1 F3 78.40(6) 4_455 6_556 ?
F4 Rb1 F3 60.60(7) 2_465 6_556 ?
F4 Rb1 F3 136.86(7) . 6_556 ?
O1W Rb1 F3 85.44(6) . 6_556 ?
F4 Rb1 F3 60.60(7) 3_565 7_466 ?
F4 Rb1 F3 136.86(7) 4_455 7_466 ?
F4 Rb1 F3 78.40(6) 2_465 7_466 ?
F4 Rb1 F3 116.09(6) . 7_466 ?
O1W Rb1 F3 81.10(5) . 7_466 ?
F3 Rb1 F3 88.403(18) 6_556 7_466 ?
F4 Rb1 F3 136.86(7) 3_565 8_666 ?
F4 Rb1 F3 60.60(7) 4_455 8_666 ?
F4 Rb1 F3 116.09(6) 2_465 8_666 ?
F4 Rb1 F3 78.40(6) . 8_666 ?
O1W Rb1 F3 79.76(5) . 8_666 ?
F3 Rb1 F3 88.403(18) 6_556 8_666 ?
F3 Rb1 F3 160.78(11) 7_466 8_666 ?
F4 Rb1 F3 78.40(6) 3_565 5_576 ?
F4 Rb1 F3 116.09(6) 4_455 5_576 ?
F4 Rb1 F3 136.86(7) 2_465 5_576 ?
F4 Rb1 F3 60.60(7) . 5_576 ?
O1W Rb1 F3 75.35(5) . 5_576 ?
F3 Rb1 F3 160.78(11) 6_556 5_576 ?
F3 Rb1 F3 88.403(18) 7_466 5_576 ?
F3 Rb1 F3 88.403(19) 8_666 5_576 ?
F4 Rb1 F3' 93.0(3) 3_565 7_466 ?
F4 Rb1 F3' 138.1(5) 4_455 7_466 ?
F4 Rb1 F3' 86.1(4) 2_465 7_466 ?
F4 Rb1 F3' 149.8(3) . 7_466 ?
O1W' Rb1 F3' 45.3(2) . 7_466 ?
F4 Rb1 F3' 149.8(3) 3_565 6_556 ?
F4 Rb1 F3' 86.1(4) 4_455 6_556 ?
F4 Rb1 F3' 93.0(3) 2_465 6_556 ?
F4 Rb1 F3' 138.1(5) . 6_556 ?
O1W' Rb1 F3' 44.2(4) . 6_556 ?
F3' Rb1 F3' 71.9(3) 7_466 6_556 ?
C1 B1 C1 110.19(8) 7_567 2_565 ?
C1 B1 C1 108.05(15) 7_567 8_667 ?
C1 B1 C1 110.19(8) 2_565 8_667 ?
C1 B1 C1 110.19(8) 7_567 . ?
C1 B1 C1 108.05(15) 2_565 . ?
C1 B1 C1 110.19(8) 8_667 . ?
C2 C1 C6 115.9(2) . . ?
C2 C1 B1 119.93(17) . . ?
C6 C1 B1 124.19(17) . . ?
C3 C2 C1 122.1(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 C7 119.6(2) . . ?
C2 C3 C7 119.2(2) . . ?
C5 C4 C3 117.9(2) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 C8 119.2(2) . . ?
C6 C5 C8 119.5(2) . . ?
C5 C6 C1 121.8(2) . . ?
F2 C7 F3 109.8(3) . . ?
F2 C7 F1 104.1(3) . . ?
F3 C7 F1 102.7(3) . . ?
F2' C7 F1' 101.7(12) . . ?
F2' C7 F3' 99.0(11) . . ?
F1' C7 F3' 95.8(11) . . ?
F2 C7 C3 114.3(3) . . ?
F3 C7 C3 112.9(3) . . ?
F1 C7 C3 112.1(3) . . ?
F2' C7 C3 119.7(9) . . ?
F1' C7 C3 132.7(12) . . ?
F3' C7 C3 99.1(9) . . ?
F5 C8 F6 106.5(2) . . ?
F5 C8 F4 105.6(2) . . ?
F6 C8 F4 106.3(2) . . ?
F5 C8 C5 113.3(2) . . ?
F6 C8 C5 113.5(2) . . ?
F4 C8 C5 111.2(2) . . ?
C7 F2 Rb1 92.3(2) . 5_576 ?
C7 F3 Rb1 120.8(2) . 5_576 ?
C7 F1' Rb1 110.2(13) . 5_576 ?
C7 F3' Rb1 114.2(11) . 5_576 ?
C8 F4 Rb1 164.44(17) . . ?
C8 F5 Rb1 67.38(13) . . ?

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
C1 B1 C1 C2 73.69(13) 7_567 . . . ?
C1 B1 C1 C2 -46.74(15) 2_565 . . . ?
C1 B1 C1 C2 -167.17(19) 8_667 . . . ?
C1 B1 C1 C6 -104.4(2) 7_567 . . . ?
C1 B1 C1 C6 135.1(2) 2_565 . . . ?
C1 B1 C1 C6 14.7(2) 8_667 . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
B1 C1 C2 C3 -177.44(18) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C7 -177.0(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C7 C3 C4 C5 176.2(2) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C4 C5 C8 -175.8(2) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C8 C5 C6 C1 176.8(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
B1 C1 C6 C5 177.22(17) . . . . ?
C4 C3 C7 F2 140.7(3) . . . . ?
C2 C3 C7 F2 -42.1(4) . . . . ?
C4 C3 C7 F3 14.2(4) . . . . ?
C2 C3 C7 F3 -168.5(3) . . . . ?
C4 C3 C7 F1 -101.2(3) . . . . ?
C2 C3 C7 F1 76.0(3) . . . . ?
C4 C3 C7 F2' -158.7(14) . . . . ?
C2 C3 C7 F2' 18.6(15) . . . . ?
C4 C3 C7 F1' -11.1(15) . . . . ?
C2 C3 C7 F1' 166.1(15) . . . . ?
C4 C3 C7 F3' 95.5(11) . . . . ?
C2 C3 C7 F3' -87.3(11) . . . . ?
C4 C5 C8 F5 -33.0(3) . . . . ?
C6 C5 C8 F5 150.3(2) . . . . ?
C4 C5 C8 F6 -154.6(2) . . . . ?
C6 C5 C8 F6 28.7(3) . . . . ?
C4 C5 C8 F4 85.7(3) . . . . ?
C6 C5 C8 F4 -91.0(3) . . . . ?
F3 C7 F2 Rb1 0.4(3) . . . 5_576 ?
F1 C7 F2 Rb1 109.7(2) . . . 5_576 ?
C3 C7 F2 Rb1 -127.7(2) . . . 5_576 ?
F2 C7 F3 Rb1 -0.5(4) . . . 5_576 ?
F1 C7 F3 Rb1 -110.7(2) . . . 5_576 ?
C3 C7 F3 Rb1 128.3(2) . . . 5_576 ?
F2' C7 F1' Rb1 -93.6(14) . . . 5_576 ?
F3' C7 F1' Rb1 6.9(14) . . . 5_576 ?
C3 C7 F1' Rb1 114.9(11) . . . 5_576 ?
F2' C7 F3' Rb1 95.5(13) . . . 5_576 ?
F1' C7 F3' Rb1 -7.4(15) . . . 5_576 ?
C3 C7 F3' Rb1 -142.3(9) . . . 5_576 ?
F5 C8 F4 Rb1 23.6(7) . . . . ?
F6 C8 F4 Rb1 136.5(5) . . . . ?
C5 C8 F4 Rb1 -99.6(6) . . . . ?
F6 C8 F5 Rb1 -117.0(2) . . . . ?
F4 C8 F5 Rb1 -4.28(14) . . . . ?
C5 C8 F5 Rb1 117.6(2) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_mo_LCAR194_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1546297'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H28 B F24 N'
_chemical_formula_weight         1061.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           13
_symmetry_space_group_name_H-M   P2/c
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   19.2714(8)
_cell_length_b                   9.2919(4)
_cell_length_c                   24.3117(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.9513(14)
_cell_angle_gamma                90
_cell_volume                     4347.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3951
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            36587
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.058
_diffrn_reflns_theta_max         29.862
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12160
_reflns_number_gt                7576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+3.2090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12160
_refine_ls_number_parameters     677
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.28102(10) 0.3211(2) 0.45323(8) 0.0273(4) Uani 1 1 d . . . . .
H1A H 0.2708 0.2648 0.4233 0.033 Uiso 1 1 calc R U . . .
H1B H 0.3101 0.2701 0.4766 0.033 Uiso 1 1 calc R U . . .
C1 C 0.21445(12) 0.3511(3) 0.48169(11) 0.0292(5) Uani 1 1 d . . . . .
H1C H 0.2253 0.3779 0.5206 0.035 Uiso 1 1 calc R U . . .
H1D H 0.1894 0.4323 0.4633 0.035 Uiso 1 1 calc R U . . .
C2 C 0.16977(11) 0.2185(2) 0.47906(10) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.18172(13) 0.1050(3) 0.51570(10) 0.0340(6) Uani 1 1 d . . . . .
H3 H 0.2179 0.1115 0.5437 0.041 Uiso 1 1 calc R U . . .
C4 C 0.14105(14) -0.0168(3) 0.51138(12) 0.0410(7) Uani 1 1 d . . . . .
H4 H 0.1501 -0.0952 0.5358 0.049 Uiso 1 1 calc R U . . .
C5 C 0.08715(14) -0.0257(3) 0.47171(11) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.0587 -0.1092 0.4694 0.042 Uiso 1 1 calc R U . . .
C6 C 0.07468(12) 0.0869(3) 0.43558(10) 0.0304(6) Uani 1 1 d . . . . .
H6 H 0.0375 0.0809 0.4085 0.036 Uiso 1 1 calc R U . . .
C7 C 0.11604(12) 0.2081(3) 0.43862(10) 0.0263(5) Uani 1 1 d . . . . .
H7 H 0.1079 0.2845 0.4131 0.032 Uiso 1 1 calc R U . . .
C8 C 0.31907(13) 0.4542(3) 0.43472(10) 0.0292(5) Uani 1 1 d . . . . .
H8A H 0.3606 0.4245 0.4153 0.035 Uiso 1 1 calc R U . . .
H8B H 0.2883 0.5093 0.4085 0.035 Uiso 1 1 calc R U . . .
C9 C 0.34109(12) 0.5492(3) 0.48260(9) 0.0248(5) Uani 1 1 d . . . . .
C10 C 0.30279(13) 0.6694(3) 0.49440(10) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.2622 0.6924 0.4723 0.036 Uiso 1 1 calc R U . . .
C11 C 0.32336(13) 0.7571(3) 0.53853(11) 0.0337(6) Uani 1 1 d . . . . .
H11 H 0.2968 0.8398 0.5467 0.040 Uiso 1 1 calc R U . . .
C12 C 0.38261(13) 0.7238(3) 0.57056(10) 0.0309(6) Uani 1 1 d . . . . .
H12 H 0.3968 0.7847 0.6005 0.037 Uiso 1 1 calc R U . . .
C13 C 0.42109(13) 0.6037(3) 0.55954(10) 0.0333(6) Uani 1 1 d . . . . .
H13 H 0.4614 0.5807 0.5820 0.040 Uiso 1 1 calc R U . . .
C14 C 0.40069(13) 0.5162(3) 0.51540(10) 0.0310(6) Uani 1 1 d . . . . .
H14 H 0.4273 0.4335 0.5074 0.037 Uiso 1 1 calc R U . . .
B1A B 0.5000 0.2221(3) 0.2500 0.0116(6) Uani 1 2 d S T P . .
C1A C 0.50704(9) 0.1172(2) 0.30431(8) 0.0121(4) Uani 1 1 d . . . . .
C2A C 0.46435(10) 0.1260(2) 0.34861(8) 0.0129(4) Uani 1 1 d . . . . .
H2A H 0.4289 0.1970 0.3480 0.015 Uiso 1 1 calc R U . . .
C3A C 0.47189(10) 0.0336(2) 0.39414(8) 0.0128(4) Uani 1 1 d . . . . .
C4A C 0.52290(10) -0.0709(2) 0.39687(8) 0.0146(4) Uani 1 1 d . . . . .
H4A H 0.5280 -0.1335 0.4277 0.018 Uiso 1 1 calc R U . . .
C5A C 0.56638(10) -0.0821(2) 0.35340(8) 0.0143(4) Uani 1 1 d . . . . .
C6A C 0.55833(10) 0.0082(2) 0.30773(8) 0.0131(4) Uani 1 1 d . . . . .
H6A H 0.5881 -0.0037 0.2781 0.016 Uiso 1 1 calc R U . . .
C7A C 0.42377(10) 0.0493(2) 0.43959(8) 0.0173(4) Uani 1 1 d . . . . .
C8A C 0.62053(11) -0.1980(2) 0.35561(9) 0.0208(5) Uani 1 1 d . . . . .
C9A C 0.43211(10) 0.3286(2) 0.25328(8) 0.0127(4) Uani 1 1 d . . . . .
C10A C 0.37012(10) 0.3150(2) 0.22099(8) 0.0143(4) Uani 1 1 d . . . . .
H10A H 0.3653 0.2367 0.1959 0.017 Uiso 1 1 calc R U . . .
C11A C 0.31536(10) 0.4119(2) 0.22423(8) 0.0157(4) Uani 1 1 d . . . . .
C12A C 0.31960(10) 0.5268(2) 0.26036(8) 0.0168(4) Uani 1 1 d . . . . .
H12A H 0.2822 0.5926 0.2627 0.020 Uiso 1 1 calc R U . . .
C13A C 0.38051(10) 0.5430(2) 0.29322(8) 0.0152(4) Uani 1 1 d . . . . .
C14A C 0.43530(10) 0.4471(2) 0.28949(8) 0.0143(4) Uani 1 1 d . . . . .
H14A H 0.4763 0.4618 0.3121 0.017 Uiso 1 1 calc R U . . .
C15A C 0.25283(10) 0.4000(2) 0.18497(9) 0.0206(5) Uani 1 1 d . . . . .
C16A C 0.38888(11) 0.6730(2) 0.32958(9) 0.0198(4) Uani 1 1 d . . . . .
B1B B 0.0000 0.2510(3) 0.2500 0.0134(6) Uani 1 2 d S T P . .
C1B C 0.06792(10) 0.1453(2) 0.24721(8) 0.0143(4) Uani 1 1 d . . . . .
C2B C 0.12841(10) 0.1577(2) 0.28130(8) 0.0151(4) Uani 1 1 d . . . . .
H2B H 0.1314 0.2323 0.3080 0.018 Uiso 1 1 calc R U . . .
C3B C 0.18455(10) 0.0637(2) 0.27723(8) 0.0157(4) Uani 1 1 d . . . . .
C4B C 0.18289(10) -0.0459(2) 0.23885(8) 0.0167(4) Uani 1 1 d . . . . .
H4B H 0.2214 -0.1086 0.2357 0.020 Uiso 1 1 calc R U . . .
C5B C 0.12298(10) -0.0618(2) 0.20476(8) 0.0167(4) Uani 1 1 d . . . . .
C6B C 0.06711(10) 0.0312(2) 0.20926(8) 0.0158(4) Uani 1 1 d . . . . .
H6B H 0.0268 0.0170 0.1858 0.019 Uiso 1 1 calc R U . . .
C7B C 0.24527(10) 0.0750(2) 0.31786(9) 0.0193(4) Uani 1 1 d . . . . .
C8B C 0.11709(12) -0.1874(2) 0.16625(10) 0.0248(5) Uani 1 1 d . . . . .
C9B C 0.00692(10) 0.3568(2) 0.30389(8) 0.0130(4) Uani 1 1 d . . . . .
C10B C -0.03615(10) 0.3517(2) 0.34819(8) 0.0145(4) Uani 1 1 d . . . . .
H10B H -0.0717 0.2809 0.3483 0.017 Uiso 1 1 calc R U . . .
C11B C -0.02860(10) 0.4474(2) 0.39228(8) 0.0150(4) Uani 1 1 d . . . . .
C12B C 0.02268(10) 0.5520(2) 0.39404(8) 0.0156(4) Uani 1 1 d . . . . .
H12B H 0.0279 0.6168 0.4242 0.019 Uiso 1 1 calc R U . . .
C13B C 0.06617(10) 0.5591(2) 0.35046(8) 0.0150(4) Uani 1 1 d . . . . .
C14B C 0.05810(10) 0.4655(2) 0.30606(8) 0.0148(4) Uani 1 1 d . . . . .
H14B H 0.0879 0.4749 0.2763 0.018 Uiso 1 1 calc R U . . .
C15B C -0.07584(11) 0.4340(2) 0.43880(9) 0.0206(5) Uani 1 1 d D U . . .
C16B C 0.12079(11) 0.6742(2) 0.35141(9) 0.0189(4) Uani 1 1 d . . . . .
F1A F 0.35632(6) 0.04514(16) 0.42190(5) 0.0286(3) Uani 1 1 d . . . . .
F2A F 0.43100(7) 0.17855(14) 0.46580(5) 0.0264(3) Uani 1 1 d . . . . .
F3A F 0.43204(7) -0.05032(14) 0.47870(5) 0.0245(3) Uani 1 1 d . . . . .
F4A F 0.65436(8) -0.20549(18) 0.40555(6) 0.0420(4) Uani 1 1 d . . . . .
F5A F 0.66844(7) -0.18249(15) 0.31892(6) 0.0333(3) Uani 1 1 d . . . . .
F6A F 0.59317(8) -0.32871(14) 0.34699(7) 0.0389(4) Uani 1 1 d . . . . .
F7A F 0.19470(6) 0.44361(17) 0.20717(6) 0.0359(4) Uani 1 1 d . . . . .
F8A F 0.24168(7) 0.26502(14) 0.16692(6) 0.0310(3) Uani 1 1 d . . . . .
F9A F 0.26010(7) 0.48085(16) 0.13996(6) 0.0336(4) Uani 1 1 d . . . . .
F10A F 0.32822(7) 0.72055(15) 0.34737(6) 0.0317(3) Uani 1 1 d . . . . .
F11A F 0.43003(7) 0.64677(13) 0.37504(5) 0.0253(3) Uani 1 1 d . . . . .
F12A F 0.41774(7) 0.78368(13) 0.30366(5) 0.0281(3) Uani 1 1 d . . . . .
F1B F 0.23506(7) 0.00009(17) 0.36396(6) 0.0337(4) Uani 1 1 d . . . . .
F2B F 0.25774(7) 0.21245(14) 0.33500(6) 0.0300(3) Uani 1 1 d . . . . .
F3B F 0.30440(6) 0.02749(15) 0.29864(6) 0.0292(3) Uani 1 1 d . . . . .
F4B F 0.17820(8) -0.22529(18) 0.14705(7) 0.0459(4) Uani 1 1 d . . . . .
F5B F 0.07404(7) -0.16123(14) 0.12208(5) 0.0304(3) Uani 1 1 d . . . . .
F6B F 0.09192(9) -0.30404(15) 0.19067(6) 0.0415(4) Uani 1 1 d . . . . .
F7B F -0.0582(2) 0.3204(3) 0.47169(15) 0.0310(7) Uani 0.75 1 d D U P A 1
F8B F -0.14217(18) 0.4159(4) 0.4234(2) 0.0499(11) Uani 0.75 1 d D U P A 1
F9B F -0.07321(14) 0.5472(3) 0.47356(11) 0.0293(6) Uani 0.75 1 d D U P A 1
F7B' F -0.0488(7) 0.3601(9) 0.4806(5) 0.041(3) Uani 0.25 1 d D U P A 2
F8B' F -0.1346(5) 0.3630(9) 0.4217(6) 0.026(2) Uani 0.25 1 d D U P A 2
F9B' F -0.0961(5) 0.5611(7) 0.4560(4) 0.054(3) Uani 0.25 1 d D U P A 2
F10B F 0.09451(8) 0.80572(14) 0.34400(7) 0.0392(4) Uani 1 1 d . . . . .
F11B F 0.15667(8) 0.67916(18) 0.40043(6) 0.0449(4) Uani 1 1 d . . . . .
F12B F 0.16714(7) 0.65735(16) 0.31336(6) 0.0381(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.515(3) . ?
N1 C8 1.518(3) . ?
C1 C2 1.503(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.378(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.379(4) . ?
C6 C7 1.379(3) . ?
C8 C9 1.504(3) . ?
C9 C10 1.378(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.374(4) . ?
C13 C14 1.387(3) . ?
B1A C1A 1.641(3) . ?
B1A C1A 1.641(3) 2_655 ?
B1A C9A 1.645(3) 2_655 ?
B1A C9A 1.645(3) . ?
C1A C2A 1.391(3) . ?
C1A C6A 1.414(3) . ?
C2A C3A 1.402(3) . ?
C3A C4A 1.381(3) . ?
C3A C7A 1.486(3) . ?
C4A C5A 1.386(3) . ?
C5A C6A 1.394(3) . ?
C5A C8A 1.499(3) . ?
C7A F3A 1.331(2) . ?
C7A F1A 1.349(2) . ?
C7A F2A 1.363(2) . ?
C8A F5A 1.325(3) . ?
C8A F6A 1.336(3) . ?
C8A F4A 1.350(2) . ?
C9A C10A 1.401(2) . ?
C9A C14A 1.409(3) . ?
C10A C11A 1.393(3) . ?
C11A C12A 1.382(3) . ?
C11A C15A 1.502(3) . ?
C12A C13A 1.394(3) . ?
C13A C14A 1.389(3) . ?
C13A C16A 1.501(3) . ?
C15A F7A 1.331(3) . ?
C15A F9A 1.341(3) . ?
C15A F8A 1.343(2) . ?
C16A F12A 1.341(3) . ?
C16A F10A 1.342(3) . ?
C16A F11A 1.349(2) . ?
B1B C9B 1.638(3) 2 ?
B1B C9B 1.638(3) . ?
B1B C1B 1.640(3) . ?
B1B C1B 1.640(3) 2 ?
C1B C2B 1.400(2) . ?
C1B C6B 1.405(3) . ?
C2B C3B 1.398(3) . ?
C3B C4B 1.380(3) . ?
C3B C7B 1.495(3) . ?
C4B C5B 1.394(3) . ?
C5B C6B 1.389(3) . ?
C5B C8B 1.497(3) . ?
C7B F3B 1.329(2) . ?
C7B F1B 1.342(3) . ?
C7B F2B 1.361(2) . ?
C8B F4B 1.336(3) . ?
C8B F6B 1.339(3) . ?
C8B F5B 1.345(2) . ?
C9B C10B 1.394(3) . ?
C9B C14B 1.411(3) . ?
C10B C11B 1.394(3) . ?
C11B C12B 1.385(3) . ?
C11B C15B 1.493(3) . ?
C12B C13B 1.386(3) . ?
C13B C14B 1.389(3) . ?
C13B C16B 1.500(3) . ?
C15B F7B' 1.313(7) . ?
C15B F9B' 1.318(6) . ?
C15B F8B 1.324(4) . ?
C15B F9B 1.349(3) . ?
C15B F7B 1.357(3) . ?
C15B F8B' 1.358(7) . ?
C16B F12B 1.328(3) . ?
C16B F10B 1.331(2) . ?
C16B F11B 1.348(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 114.75(19) . . ?
C2 C1 N1 109.05(19) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 C1 121.2(2) . . ?
C7 C2 C1 119.3(2) . . ?
C4 C3 C2 119.9(2) . . ?
C3 C4 C5 120.4(2) . . ?
C6 C5 C4 119.9(2) . . ?
C5 C6 C7 120.3(2) . . ?
C6 C7 C2 120.0(2) . . ?
C9 C8 N1 111.73(19) . . ?
C10 C9 C14 119.5(2) . . ?
C10 C9 C8 120.3(2) . . ?
C14 C9 C8 120.2(2) . . ?
C9 C10 C11 120.1(2) . . ?
C12 C11 C10 119.9(3) . . ?
C13 C12 C11 120.6(2) . . ?
C12 C13 C14 119.5(2) . . ?
C13 C14 C9 120.3(2) . . ?
C1A B1A C1A 107.1(2) . 2_655 ?
C1A B1A C9A 111.28(9) . 2_655 ?
C1A B1A C9A 110.56(10) 2_655 2_655 ?
C1A B1A C9A 110.56(10) . . ?
C1A B1A C9A 111.29(9) 2_655 . ?
C9A B1A C9A 106.1(2) 2_655 . ?
C2A C1A C6A 115.82(17) . . ?
C2A C1A B1A 124.09(15) . . ?
C6A C1A B1A 120.08(16) . . ?
C1A C2A C3A 122.28(18) . . ?
C4A C3A C2A 120.86(19) . . ?
C4A C3A C7A 120.22(18) . . ?
C2A C3A C7A 118.91(17) . . ?
C3A C4A C5A 118.20(18) . . ?
C4A C5A C6A 121.03(18) . . ?
C4A C5A C8A 118.25(18) . . ?
C6A C5A C8A 120.66(19) . . ?
C5A C6A C1A 121.78(19) . . ?
F3A C7A F1A 106.60(17) . . ?
F3A C7A F2A 105.85(15) . . ?
F1A C7A F2A 104.36(16) . . ?
F3A C7A C3A 113.99(17) . . ?
F1A C7A C3A 112.85(15) . . ?
F2A C7A C3A 112.44(17) . . ?
F5A C8A F6A 106.05(19) . . ?
F5A C8A F4A 106.87(17) . . ?
F6A C8A F4A 105.25(18) . . ?
F5A C8A C5A 113.92(18) . . ?
F6A C8A C5A 112.30(17) . . ?
F4A C8A C5A 111.85(18) . . ?
C10A C9A C14A 115.40(17) . . ?
C10A C9A B1A 125.17(16) . . ?
C14A C9A B1A 119.39(15) . . ?
C11A C10A C9A 122.47(18) . . ?
C12A C11A C10A 121.01(17) . . ?
C12A C11A C15A 118.69(18) . . ?
C10A C11A C15A 120.11(18) . . ?
C11A C12A C13A 117.94(18) . . ?
C14A C13A C12A 120.91(18) . . ?
C14A C13A C16A 119.77(17) . . ?
C12A C13A C16A 119.12(18) . . ?
C13A C14A C9A 122.26(17) . . ?
F7A C15A F9A 106.61(17) . . ?
F7A C15A F8A 107.03(18) . . ?
F9A C15A F8A 106.16(18) . . ?
F7A C15A C11A 112.60(18) . . ?
F9A C15A C11A 111.29(18) . . ?
F8A C15A C11A 112.72(17) . . ?
F12A C16A F10A 106.77(17) . . ?
F12A C16A F11A 106.44(16) . . ?
F10A C16A F11A 106.30(18) . . ?
F12A C16A C13A 112.01(18) . . ?
F10A C16A C13A 112.69(17) . . ?
F11A C16A C13A 112.20(17) . . ?
C9B B1B C9B 106.2(2) 2 . ?
C9B B1B C1B 111.01(10) 2 . ?
C9B B1B C1B 111.09(9) . . ?
C9B B1B C1B 111.09(9) 2 2 ?
C9B B1B C1B 111.01(10) . 2 ?
C1B B1B C1B 106.5(2) . 2 ?
C2B C1B C6B 115.55(18) . . ?
C2B C1B B1B 124.65(17) . . ?
C6B C1B B1B 119.79(15) . . ?
C3B C2B C1B 122.07(18) . . ?
C4B C3B C2B 121.17(17) . . ?
C4B C3B C7B 119.24(18) . . ?
C2B C3B C7B 119.43(18) . . ?
C3B C4B C5B 118.02(18) . . ?
C6B C5B C4B 120.60(19) . . ?
C6B C5B C8B 120.00(17) . . ?
C4B C5B C8B 119.22(18) . . ?
C5B C6B C1B 122.59(17) . . ?
F3B C7B F1B 106.66(16) . . ?
F3B C7B F2B 106.14(17) . . ?
F1B C7B F2B 105.19(17) . . ?
F3B C7B C3B 113.60(18) . . ?
F1B C7B C3B 111.82(17) . . ?
F2B C7B C3B 112.82(16) . . ?
F4B C8B F6B 106.69(19) . . ?
F4B C8B F5B 106.69(19) . . ?
F6B C8B F5B 106.11(17) . . ?
F4B C8B C5B 112.61(18) . . ?
F6B C8B C5B 111.8(2) . . ?
F5B C8B C5B 112.49(17) . . ?
C10B C9B C14B 115.98(18) . . ?
C10B C9B B1B 124.79(16) . . ?
C14B C9B B1B 119.19(17) . . ?
C9B C10B C11B 121.99(18) . . ?
C12B C11B C10B 121.1(2) . . ?
C12B C11B C15B 119.78(18) . . ?
C10B C11B C15B 119.07(18) . . ?
C11B C12B C13B 117.94(19) . . ?
C12B C13B C14B 121.09(18) . . ?
C12B C13B C16B 118.28(18) . . ?
C14B C13B C16B 120.59(19) . . ?
C13B C14B C9B 121.8(2) . . ?
F7B' C15B F9B' 109.6(6) . . ?
F8B C15B F9B 106.3(3) . . ?
F8B C15B F7B 106.0(3) . . ?
F9B C15B F7B 103.7(2) . . ?
F7B' C15B F8B' 106.0(6) . . ?
F9B' C15B F8B' 106.1(6) . . ?
F7B' C15B C11B 113.4(7) . . ?
F9B' C15B C11B 111.6(5) . . ?
F8B C15B C11B 114.5(3) . . ?
F9B C15B C11B 113.9(2) . . ?
F7B C15B C11B 111.5(3) . . ?
F8B' C15B C11B 109.8(6) . . ?
F12B C16B F10B 106.19(18) . . ?
F12B C16B F11B 106.69(17) . . ?
F10B C16B F11B 105.22(17) . . ?
F12B C16B C13B 113.69(17) . . ?
F10B C16B C13B 113.00(17) . . ?
F11B C16B C13B 111.45(17) . . ?

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 N1 C1 C2 159.39(19) . . . . ?
N1 C1 C2 C3 80.6(3) . . . . ?
N1 C1 C2 C7 -98.4(3) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C4 -178.3(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C2 -1.4(4) . . . . ?
C3 C2 C7 C6 0.8(4) . . . . ?
C1 C2 C7 C6 179.8(2) . . . . ?
C1 N1 C8 C9 61.3(3) . . . . ?
N1 C8 C9 C10 -100.1(3) . . . . ?
N1 C8 C9 C14 80.0(3) . . . . ?
C14 C9 C10 C11 0.0(4) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C8 C9 C14 C13 180.0(2) . . . . ?
C1A B1A C1A C2A -125.97(18) 2_655 . . . ?
C9A B1A C1A C2A 113.07(18) 2_655 . . . ?
C9A B1A C1A C2A -4.6(2) . . . . ?
C1A B1A C1A C6A 53.08(13) 2_655 . . . ?
C9A B1A C1A C6A -67.9(2) 2_655 . . . ?
C9A B1A C1A C6A 174.50(16) . . . . ?
C6A C1A C2A C3A 0.5(3) . . . . ?
B1A C1A C2A C3A 179.64(16) . . . . ?
C1A C2A C3A C4A 0.2(3) . . . . ?
C1A C2A C3A C7A -179.54(17) . . . . ?
C2A C3A C4A C5A 0.0(3) . . . . ?
C7A C3A C4A C5A 179.71(17) . . . . ?
C3A C4A C5A C6A -0.9(3) . . . . ?
C3A C4A C5A C8A -178.37(17) . . . . ?
C4A C5A C6A C1A 1.8(3) . . . . ?
C8A C5A C6A C1A 179.14(17) . . . . ?
C2A C1A C6A C5A -1.5(3) . . . . ?
B1A C1A C6A C5A 179.36(16) . . . . ?
C4A C3A C7A F3A -4.5(3) . . . . ?
C2A C3A C7A F3A 175.21(16) . . . . ?
C4A C3A C7A F1A -126.33(19) . . . . ?
C2A C3A C7A F1A 53.4(2) . . . . ?
C4A C3A C7A F2A 115.95(19) . . . . ?
C2A C3A C7A F2A -64.3(2) . . . . ?
C4A C5A C8A F5A -166.63(18) . . . . ?
C6A C5A C8A F5A 15.9(3) . . . . ?
C4A C5A C8A F6A 72.8(2) . . . . ?
C6A C5A C8A F6A -104.7(2) . . . . ?
C4A C5A C8A F4A -45.3(3) . . . . ?
C6A C5A C8A F4A 137.24(19) . . . . ?
C1A B1A C9A C10A -107.32(19) . . . . ?
C1A B1A C9A C10A 11.6(3) 2_655 . . . ?
C9A B1A C9A C10A 131.9(2) 2_655 . . . ?
C1A B1A C9A C14A 75.1(2) . . . . ?
C1A B1A C9A C14A -166.01(17) 2_655 . . . ?
C9A B1A C9A C14A -45.70(14) 2_655 . . . ?
C14A C9A C10A C11A 0.2(3) . . . . ?
B1A C9A C10A C11A -177.52(18) . . . . ?
C9A C10A C11A C12A -0.6(3) . . . . ?
C9A C10A C11A C15A 174.3(2) . . . . ?
C10A C11A C12A C13A 0.3(3) . . . . ?
C15A C11A C12A C13A -174.7(2) . . . . ?
C11A C12A C13A C14A 0.3(3) . . . . ?
C11A C12A C13A C16A 175.22(19) . . . . ?
C12A C13A C14A C9A -0.8(3) . . . . ?
C16A C13A C14A C9A -175.64(19) . . . . ?
C10A C9A C14A C13A 0.5(3) . . . . ?
B1A C9A C14A C13A 178.34(18) . . . . ?
C12A C11A C15A F7A -36.2(3) . . . . ?
C10A C11A C15A F7A 148.8(2) . . . . ?
C12A C11A C15A F9A 83.4(2) . . . . ?
C10A C11A C15A F9A -91.6(2) . . . . ?
C12A C11A C15A F8A -157.4(2) . . . . ?
C10A C11A C15A F8A 27.5(3) . . . . ?
C14A C13A C16A F12A 85.8(2) . . . . ?
C12A C13A C16A F12A -89.2(2) . . . . ?
C14A C13A C16A F10A -153.83(19) . . . . ?
C12A C13A C16A F10A 31.2(3) . . . . ?
C14A C13A C16A F11A -33.9(3) . . . . ?
C12A C13A C16A F11A 151.16(19) . . . . ?
C9B B1B C1B C2B 109.1(2) 2 . . . ?
C9B B1B C1B C2B -8.8(3) . . . . ?
C1B B1B C1B C2B -129.8(2) 2 . . . ?
C9B B1B C1B C6B -72.2(2) 2 . . . ?
C9B B1B C1B C6B 169.84(18) . . . . ?
C1B B1B C1B C6B 48.85(15) 2 . . . ?
C6B C1B C2B C3B 0.8(3) . . . . ?
B1B C1B C2B C3B 179.57(18) . . . . ?
C1B C2B C3B C4B 0.4(3) . . . . ?
C1B C2B C3B C7B -175.0(2) . . . . ?
C2B C3B C4B C5B -1.1(3) . . . . ?
C7B C3B C4B C5B 174.3(2) . . . . ?
C3B C4B C5B C6B 0.5(3) . . . . ?
C3B C4B C5B C8B -174.6(2) . . . . ?
C4B C5B C6B C1B 0.7(3) . . . . ?
C8B C5B C6B C1B 175.8(2) . . . . ?
C2B C1B C6B C5B -1.4(3) . . . . ?
B1B C1B C6B C5B 179.82(19) . . . . ?
C4B C3B C7B F3B 30.7(3) . . . . ?
C2B C3B C7B F3B -153.82(19) . . . . ?
C4B C3B C7B F1B -90.1(2) . . . . ?
C2B C3B C7B F1B 85.4(2) . . . . ?
C4B C3B C7B F2B 151.6(2) . . . . ?
C2B C3B C7B F2B -33.0(3) . . . . ?
C6B C5B C8B F4B 151.1(2) . . . . ?
C4B C5B C8B F4B -33.7(3) . . . . ?
C6B C5B C8B F6B -88.8(2) . . . . ?
C4B C5B C8B F6B 86.4(3) . . . . ?
C6B C5B C8B F5B 30.5(3) . . . . ?
C4B C5B C8B F5B -154.3(2) . . . . ?
C9B B1B C9B C10B 124.93(19) 2 . . . ?
C1B B1B C9B C10B -114.25(18) . . . . ?
C1B B1B C9B C10B 4.0(2) 2 . . . ?
C9B B1B C9B C14B -52.68(13) 2 . . . ?
C1B B1B C9B C14B 68.1(2) . . . . ?
C1B B1B C9B C14B -173.56(16) 2 . . . ?
C14B C9B C10B C11B -0.7(3) . . . . ?
B1B C9B C10B C11B -178.36(17) . . . . ?
C9B C10B C11B C12B -0.3(3) . . . . ?
C9B C10B C11B C15B -178.96(17) . . . . ?
C10B C11B C12B C13B 0.3(3) . . . . ?
C15B C11B C12B C13B 178.93(17) . . . . ?
C11B C12B C13B C14B 0.8(3) . . . . ?
C11B C12B C13B C16B 178.62(17) . . . . ?
C12B C13B C14B C9B -1.8(3) . . . . ?
C16B C13B C14B C9B -179.62(17) . . . . ?
C10B C9B C14B C13B 1.7(3) . . . . ?
B1B C9B C14B C13B 179.54(16) . . . . ?
C12B C11B C15B F7B' -82.2(5) . . . . ?
C10B C11B C15B F7B' 96.5(5) . . . . ?
C12B C11B C15B F9B' 42.1(5) . . . . ?
C10B C11B C15B F9B' -139.2(5) . . . . ?
C12B C11B C15B F8B 136.1(3) . . . . ?
C10B C11B C15B F8B -45.2(3) . . . . ?
C12B C11B C15B F9B 13.5(3) . . . . ?
C10B C11B C15B F9B -167.84(19) . . . . ?
C12B C11B C15B F7B -103.5(2) . . . . ?
C10B C11B C15B F7B 75.1(2) . . . . ?
C12B C11B C15B F8B' 159.5(5) . . . . ?
C10B C11B C15B F8B' -21.8(5) . . . . ?
C12B C13B C16B F12B 168.97(17) . . . . ?
C14B C13B C16B F12B -13.2(3) . . . . ?
C12B C13B C16B F10B -69.9(2) . . . . ?
C14B C13B C16B F10B 108.0(2) . . . . ?
C12B C13B C16B F11B 48.3(2) . . . . ?
C14B C13B C16B F11B -133.80(19) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_JL2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1546298'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 B F24 N'
_chemical_formula_weight         1089.55
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           Triclinic
_space_group_IT_number           1
_symmetry_space_group_name_H-M   P1
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.0125(5)
_cell_length_b                   11.2448(6)
_cell_length_c                   11.4104(7)
_cell_angle_alpha                109.792(5)
_cell_angle_beta                 100.616(4)
_cell_angle_gamma                105.928(4)
_cell_volume                     1217.02(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21573
_cell_measurement_theta_min      2.020
_cell_measurement_theta_max      30.037

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            21568
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             10916
_reflns_number_gt                8737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.682
_reflns_Friedel_fraction_full    0.899

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b29. Rigaku 2013'
_computing_cell_refinement       'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_chemical_absolute_configuration syn
_refine_ls_abs_structure_Flack   0.1(7)
_refine_ls_number_reflns         10916
_refine_ls_number_parameters     846
_refine_ls_number_restraints     605
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3659(4) 0.2334(5) 0.8780(4) 0.0145(8) Uani 1 1 d . . . . .
C1 C 0.3763(4) 0.3842(4) 0.9737(4) 0.0162(8) Uani 1 1 d . . . . .
C2 C 0.4936(4) 0.4651(5) 1.0799(4) 0.0206(9) Uani 1 1 d . . . . .
H2 H 0.5602 0.4282 1.0940 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5149(5) 0.5955(5) 1.1638(5) 0.0258(10) Uani 1 1 d . . . . .
C4 C 0.4204(5) 0.6535(5) 1.1489(5) 0.0250(9) Uani 1 1 d . . . . .
H4 H 0.4353 0.7435 1.2066 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3036(5) 0.5758(4) 1.0472(4) 0.0211(9) Uani 1 1 d . . . . .
C6 C 0.2819(4) 0.4440(4) 0.9613(4) 0.0186(8) Uani 1 1 d . . . . .
H6 H 0.2005 0.3937 0.8923 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6453(6) 0.6732(6) 1.2713(6) 0.0460(16) Uani 1 1 d . . . . .
C8 C 0.1986(5) 0.6339(4) 1.0254(4) 0.0284(10) Uani 1 1 d D . . . .
C9 C 0.2151(4) 0.1440(4) 0.7765(4) 0.0172(8) Uani 1 1 d . . . . .
C10 C 0.1668(4) 0.1830(4) 0.6775(4) 0.0184(8) Uani 1 1 d . . . . .
H10 H 0.2240 0.2581 0.6692 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0391(4) 0.1153(5) 0.5922(4) 0.0196(8) Uani 1 1 d . . . . .
C12 C -0.0470(4) 0.0035(4) 0.5982(4) 0.0177(8) Uani 1 1 d . . . . .
H12 H -0.1347 -0.0428 0.5395 0.021 Uiso 1 1 calc R U . . .
C13 C -0.0011(4) -0.0392(4) 0.6933(4) 0.0164(8) Uani 1 1 d . . . . .
C14 C 0.1274(4) 0.0310(4) 0.7804(4) 0.0158(8) Uani 1 1 d . . . . .
H14 H 0.1560 0.0002 0.8446 0.019 Uiso 1 1 calc R U . . .
C15 C -0.0090(4) 0.1644(5) 0.4916(5) 0.0314(11) Uani 1 1 d D . . . .
C16 C -0.0905(4) -0.1613(5) 0.7002(4) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.4059(4) 0.1596(4) 0.9726(4) 0.0176(8) Uani 1 1 d . . . . .
C18 C 0.3517(5) 0.1682(4) 1.0761(4) 0.0204(8) Uani 1 1 d . . . . .
H18 H 0.2942 0.2176 1.0891 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3789(5) 0.1072(5) 1.1605(4) 0.0251(10) Uani 1 1 d . . . . .
C20 C 0.4648(5) 0.0369(5) 1.1470(4) 0.0232(9) Uani 1 1 d . . . . .
H20 H 0.4851 -0.0034 1.2052 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5200(4) 0.0275(5) 1.0464(5) 0.0238(9) Uani 1 1 d . . . . .
C22 C 0.4918(4) 0.0873(4) 0.9620(4) 0.0186(8) Uani 1 1 d . . . . .
H22 H 0.5322 0.0791 0.8944 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3164(6) 0.1229(6) 1.2686(5) 0.0454(16) Uani 1 1 d D . . . .
C24 C 0.6116(5) -0.0507(5) 1.0316(5) 0.0282(10) Uani 1 1 d . . . . .
C25 C 0.4652(4) 0.2463(4) 0.7884(4) 0.0161(8) Uani 1 1 d . . . . .
C26 C 0.4666(4) 0.1287(4) 0.6938(4) 0.0178(8) Uani 1 1 d . . . . .
H26 H 0.4080 0.0426 0.6811 0.021 Uiso 1 1 calc R U . . .
C27 C 0.5520(4) 0.1351(4) 0.6177(4) 0.0181(8) Uani 1 1 d . . . . .
C28 C 0.6361(5) 0.2579(5) 0.6303(4) 0.0228(9) Uani 1 1 d . . . . .
H28 H 0.6946 0.2620 0.5788 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6329(5) 0.3754(5) 0.7205(4) 0.0227(9) Uani 1 1 d . . . . .
C30 C 0.5496(4) 0.3701(4) 0.7986(4) 0.0185(8) Uani 1 1 d . . . . .
H30 H 0.5502 0.4523 0.8601 0.022 Uiso 1 1 calc R U . . .
C31 C 0.5589(5) 0.0071(5) 0.5275(4) 0.0220(9) Uani 1 1 d . . . . .
C32 C 0.7213(5) 0.5089(5) 0.7320(5) 0.0368(13) Uani 1 1 d D . . . .
F1 F 0.6597(5) 0.6226(6) 1.3600(4) 0.0773(15) Uani 1 1 d . U . . .
F2 F 0.7504(4) 0.6619(4) 1.2266(4) 0.0564(11) Uani 1 1 d . U . . .
F3 F 0.6726(4) 0.8028(4) 1.3261(5) 0.0761(16) Uani 1 1 d . U . . .
F4 F 0.2230(17) 0.7477(10) 1.1352(9) 0.031(3) Uani 0.45 1 d D U P A 1
F5 F 0.0777(14) 0.5518(16) 1.0066(14) 0.037(3) Uani 0.45 1 d D U P A 1
F6 F 0.1990(14) 0.6739(12) 0.9300(10) 0.041(3) Uani 0.45 1 d D U P A 1
F4' F 0.2314(18) 0.7648(10) 1.1042(12) 0.047(4) Uani 0.45 1 d D U P A 2
F5' F 0.1605(13) 0.6231(13) 0.9023(8) 0.041(3) Uani 0.45 1 d D U P A 2
F6' F 0.0870(14) 0.5657(17) 1.0434(13) 0.030(3) Uani 0.45 1 d D U P A 2
F4" F 0.241(3) 0.746(2) 1.002(3) 0.040(6) Uani 0.1 1 d D U P A 3
F5" F 0.093(2) 0.548(2) 0.914(2) 0.043(6) Uani 0.1 1 d D U P A 3
F6" F 0.142(3) 0.666(4) 1.120(2) 0.055(7) Uani 0.1 1 d D U P A 3
F7 F -0.0490(4) -0.1763(4) 0.8083(4) 0.0622(13) Uani 1 1 d . U . . .
F8 F -0.1010(4) -0.2760(3) 0.6034(4) 0.0535(11) Uani 1 1 d . U . . .
F9 F -0.2118(4) -0.1642(4) 0.6905(5) 0.0547(11) Uani 1 1 d . U . . .
F10 F 0.0867(11) 0.2271(12) 0.4560(14) 0.035(3) Uani 0.5 1 d D U P B 1
F11 F -0.1070(8) 0.0757(8) 0.3897(8) 0.052(3) Uani 0.5 1 d D U P B 1
F12 F -0.0583(9) 0.2645(9) 0.5501(8) 0.0446(19) Uani 0.5 1 d D U P B 1
F10' F 0.0846(12) 0.2625(11) 0.4839(16) 0.042(3) Uani 0.5 1 d D U P B 2
F11' F -0.0433(13) 0.0581(10) 0.3687(8) 0.076(3) Uani 0.5 1 d D U P B 2
F12' F -0.1128(9) 0.1918(15) 0.4943(12) 0.073(3) Uani 0.5 1 d D U P B 2
F13 F 0.3261(14) 0.0344(8) 1.3200(13) 0.0324(17) Uani 0.5 1 d D U P C 1
F14 F 0.2041(9) 0.1283(13) 1.2449(9) 0.066(3) Uani 0.5 1 d D U P C 1
F15 F 0.4033(10) 0.2484(7) 1.3724(9) 0.069(3) Uani 0.5 1 d D U P C 1
F13' F 0.3446(14) 0.0657(9) 1.3469(13) 0.0324(17) Uani 0.5 1 d D U P C 2
F14' F 0.1744(7) 0.0518(9) 1.2075(8) 0.044(2) Uani 0.5 1 d D U P C 2
F15' F 0.3210(10) 0.2455(6) 1.3368(8) 0.056(2) Uani 0.5 1 d D U P C 2
F16 F 0.6665(4) -0.0465(4) 0.9364(4) 0.0542(11) Uani 1 1 d . U . . .
F17 F 0.5487(4) -0.1821(4) 0.9986(4) 0.0501(9) Uani 1 1 d . U . . .
F18 F 0.7106(4) -0.0054(5) 1.1394(4) 0.0728(15) Uani 1 1 d . U . . .
F19 F 0.4403(3) -0.0942(3) 0.4683(3) 0.0348(7) Uani 1 1 d . U . . .
F20 F 0.6369(3) -0.0391(3) 0.5900(3) 0.0382(7) Uani 1 1 d . U . . .
F21 F 0.6065(3) 0.0227(3) 0.4307(3) 0.0342(7) Uani 1 1 d . U . . .
F22 F 0.8440(9) 0.5229(15) 0.7396(12) 0.047(3) Uani 0.55 1 d D U P D 1
F23 F 0.6718(9) 0.5243(8) 0.6174(7) 0.0353(18) Uani 0.55 1 d D U P D 1
F24 F 0.7128(8) 0.6155(7) 0.8234(7) 0.0448(19) Uani 0.55 1 d D U P D 1
F22' F 0.6717(13) 0.5641(12) 0.6649(12) 0.062(4) Uani 0.45 1 d D U P D 2
F23' F 0.7755(12) 0.5992(11) 0.8615(8) 0.076(4) Uani 0.45 1 d D U P D 2
F24' F 0.8323(11) 0.4965(17) 0.7008(12) 0.034(3) Uani 0.45 1 d D U P D 2
N1A N -0.0457(4) 0.5706(4) 0.3609(4) 0.0223(8) Uani 1 1 d . . . . .
H1A1 H -0.0503 0.6113 0.4430 0.027 Uiso 1 1 calc R U . . .
H1A2 H -0.1078 0.5816 0.3050 0.027 Uiso 1 1 calc R U . . .
C1A C 0.0987(6) 0.7872(6) 0.3718(6) 0.0342(11) Uani 1 1 d . . . . .
H1A3 H 0.1838 0.8359 0.3647 0.051 Uiso 1 1 calc R U . . .
H1A4 H 0.0913 0.8365 0.4577 0.051 Uiso 1 1 calc R U . . .
H1A5 H 0.0260 0.7806 0.3030 0.051 Uiso 1 1 calc R U . . .
C2A C 0.0912(4) 0.6453(5) 0.3566(4) 0.0221(9) Uani 1 1 d D . . . .
H2A H 0.0999 0.5965 0.2691 0.027 Uiso 1 1 calc R U . E 1
C3A C 0.196(4) 0.644(5) 0.4605(13) 0.0258(14) Uani 0.7 1 d D U P F 1
C4A C 0.2812(16) 0.5807(16) 0.4167(10) 0.029(3) Uani 0.7 1 d D U P F 1
H4A H 0.2680 0.5386 0.3254 0.034 Uiso 0.7 1 calc R U P F 1
C5A C 0.3854(14) 0.5786(17) 0.5044(13) 0.040(3) Uani 0.7 1 d D U P F 1
H5A H 0.4438 0.5364 0.4731 0.048 Uiso 0.7 1 calc R U P F 1
C6A C 0.4040(17) 0.637(2) 0.6362(13) 0.047(4) Uani 0.7 1 d D U P F 1
H6A H 0.4736 0.6328 0.6957 0.056 Uiso 0.7 1 calc R U P F 1
C7A C 0.3213(19) 0.7036(18) 0.6841(12) 0.042(3) Uani 0.7 1 d D U P F 1
H7A H 0.3351 0.7456 0.7755 0.050 Uiso 0.7 1 calc R U P F 1
C8A C 0.219(2) 0.707(3) 0.5950(15) 0.033(3) Uani 0.7 1 d D U P F 1
H8A H 0.1629 0.7531 0.6263 0.039 Uiso 0.7 1 calc R U P F 1
C3A' C 0.200(10) 0.640(12) 0.455(3) 0.0258(14) Uani 0.3 1 d D U P F 2
C4A' C 0.279(4) 0.562(4) 0.432(2) 0.029(6) Uani 0.3 1 d D U P F 2
H4A' H 0.2668 0.5028 0.3450 0.035 Uiso 0.3 1 calc R U P F 2
C5A' C 0.374(3) 0.569(3) 0.535(2) 0.034(6) Uani 0.3 1 d D U P F 2
H5A' H 0.4235 0.5112 0.5193 0.041 Uiso 0.3 1 calc R U P F 2
C6A' C 0.396(3) 0.659(4) 0.660(2) 0.028(5) Uani 0.3 1 d D U P F 2
H6A' H 0.4696 0.6740 0.7288 0.034 Uiso 0.3 1 calc R U P F 2
C7A' C 0.311(3) 0.730(4) 0.688(2) 0.029(5) Uani 0.3 1 d D U P F 2
H7A' H 0.3188 0.7838 0.7753 0.035 Uiso 0.3 1 calc R U P F 2
C8A' C 0.213(4) 0.720(5) 0.583(3) 0.024(5) Uani 0.3 1 d D U P F 2
H8A' H 0.1552 0.7675 0.6004 0.029 Uiso 0.3 1 calc R U P F 2
C9A C -0.2171(5) 0.3665(5) 0.3489(5) 0.0273(10) Uani 1 1 d . . . . .
H9A1 H -0.2342 0.2744 0.3439 0.041 Uiso 1 1 calc R U . . .
H9A2 H -0.2878 0.3651 0.2816 0.041 Uiso 1 1 calc R U . . .
H9A3 H -0.2148 0.4262 0.4355 0.041 Uiso 1 1 calc R U . . .
C10A C -0.0826(5) 0.4196(4) 0.3263(4) 0.0218(9) Uani 1 1 d . . . . .
H10A H -0.0139 0.4067 0.3864 0.026 Uiso 1 1 calc R U . . .
C11A C -0.0849(4) 0.3463(5) 0.1862(4) 0.0200(8) Uani 1 1 d . . . . .
C12A C -0.0062(5) 0.2696(5) 0.1624(5) 0.0252(10) Uani 1 1 d . . . . .
H12A H 0.0499 0.2649 0.2332 0.030 Uiso 1 1 calc R U . . .
C13A C -0.0089(5) 0.1994(6) 0.0350(5) 0.0299(11) Uani 1 1 d . . . . .
H13A H 0.0444 0.1457 0.0188 0.036 Uiso 1 1 calc R U . . .
C14A C -0.0895(5) 0.2079(5) -0.0685(5) 0.0276(10) Uani 1 1 d . . . . .
H14A H -0.0903 0.1613 -0.1556 0.033 Uiso 1 1 calc R U . . .
C15A C -0.1682(5) 0.2841(5) -0.0444(5) 0.0288(10) Uani 1 1 d . . . . .
H15A H -0.2248 0.2882 -0.1155 0.035 Uiso 1 1 calc R U . . .
C16A C -0.1658(5) 0.3552(5) 0.0828(4) 0.0230(9) Uani 1 1 d . . . . .
H16A H -0.2188 0.4093 0.0990 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.636(6) . ?
B1 C17 1.637(6) . ?
B1 C25 1.640(6) . ?
B1 C9 1.642(6) . ?
C1 C6 1.395(6) . ?
C1 C2 1.413(6) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 C7 1.506(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 C8 1.498(6) . ?
C6 H6 0.9500 . ?
C7 F3 1.296(7) . ?
C7 F1 1.324(9) . ?
C7 F2 1.368(8) . ?
C8 F6 1.311(9) . ?
C8 F5 1.325(10) . ?
C8 F6" 1.334(13) . ?
C8 F4' 1.341(10) . ?
C8 F5' 1.342(9) . ?
C8 F6' 1.350(10) . ?
C8 F4" 1.351(12) . ?
C8 F4 1.372(9) . ?
C8 F5" 1.384(13) . ?
C9 C14 1.389(6) . ?
C9 C10 1.411(6) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 C15 1.506(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 C16 1.491(6) . ?
C14 H14 0.9500 . ?
C15 F12' 1.266(8) . ?
C15 F11 1.294(8) . ?
C15 F10 1.310(9) . ?
C15 F10' 1.328(10) . ?
C15 F11' 1.400(9) . ?
C15 F12 1.403(8) . ?
C16 F9 1.310(6) . ?
C16 F7 1.317(6) . ?
C16 F8 1.342(5) . ?
C17 C22 1.403(6) . ?
C17 C18 1.405(6) . ?
C18 C19 1.394(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(7) . ?
C19 C23 1.503(7) . ?
C20 C21 1.382(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(7) . ?
C21 C24 1.506(7) . ?
C22 H22 0.9500 . ?
C23 F14 1.239(8) . ?
C23 F13' 1.306(10) . ?
C23 F15' 1.315(7) . ?
C23 F13 1.332(9) . ?
C23 F15 1.421(9) . ?
C23 F14' 1.450(9) . ?
C24 F18 1.318(6) . ?
C24 F17 1.330(6) . ?
C24 F16 1.345(6) . ?
C25 C30 1.397(6) . ?
C25 C26 1.402(6) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(7) . ?
C27 C31 1.490(6) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(6) . ?
C29 C32 1.495(7) . ?
C30 H30 0.9500 . ?
C31 F20 1.337(5) . ?
C31 F19 1.340(6) . ?
C31 F21 1.349(6) . ?
C32 F22' 1.274(10) . ?
C32 F22 1.300(9) . ?
C32 F24 1.335(8) . ?
C32 F24' 1.364(10) . ?
C32 F23' 1.377(9) . ?
C32 F23 1.406(8) . ?
N1A C10A 1.521(6) . ?
N1A C2A 1.530(6) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
C1A C2A 1.522(7) . ?
C1A H1A3 0.9800 . ?
C1A H1A4 0.9800 . ?
C1A H1A5 0.9800 . ?
C2A C3A 1.506(8) . ?
C2A C3A' 1.514(12) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.386(12) . ?
C3A C8A 1.395(9) . ?
C4A C5A 1.389(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.371(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.402(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.393(11) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C3A' C4A' 1.386(13) . ?
C3A' C8A' 1.395(10) . ?
C4A' C5A' 1.390(13) . ?
C4A' H4A' 0.9500 . ?
C5A' C6A' 1.372(15) . ?
C5A' H5A' 0.9500 . ?
C6A' C7A' 1.401(14) . ?
C6A' H6A' 0.9500 . ?
C7A' C8A' 1.393(12) . ?
C7A' H7A' 0.9500 . ?
C8A' H8A' 0.9500 . ?
C9A C10A 1.541(7) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A C11A 1.522(6) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.380(6) . ?
C11A C16A 1.393(6) . ?
C12A C13A 1.389(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.378(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(6) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C17 106.9(3) . . ?
C1 B1 C25 110.2(3) . . ?
C17 B1 C25 111.5(3) . . ?
C1 B1 C9 110.9(3) . . ?
C17 B1 C9 110.4(3) . . ?
C25 B1 C9 106.9(3) . . ?
C6 C1 C2 115.5(4) . . ?
C6 C1 B1 127.0(4) . . ?
C2 C1 B1 117.5(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 C7 117.5(4) . . ?
C4 C3 C7 121.3(4) . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 C8 120.0(4) . . ?
C6 C5 C8 118.6(4) . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
F3 C7 F1 111.1(6) . . ?
F3 C7 F2 104.2(6) . . ?
F1 C7 F2 100.5(5) . . ?
F3 C7 C3 114.2(5) . . ?
F1 C7 C3 113.4(6) . . ?
F2 C7 C3 112.1(5) . . ?
F6 C8 F5 110.1(9) . . ?
F4' C8 F5' 106.5(8) . . ?
F4' C8 F6' 105.8(9) . . ?
F5' C8 F6' 104.9(8) . . ?
F6" C8 F4" 106.1(12) . . ?
F6 C8 F4 105.7(7) . . ?
F5 C8 F4 105.0(8) . . ?
F6" C8 F5" 104.2(12) . . ?
F4" C8 F5" 101.9(11) . . ?
F6 C8 C5 112.4(7) . . ?
F5 C8 C5 113.7(10) . . ?
F6" C8 C5 116.7(16) . . ?
F4' C8 C5 115.2(9) . . ?
F5' C8 C5 112.7(6) . . ?
F6' C8 C5 111.0(10) . . ?
F4" C8 C5 113.3(13) . . ?
F4 C8 C5 109.4(8) . . ?
F5" C8 C5 113.1(11) . . ?
C14 C9 C10 115.8(4) . . ?
C14 C9 B1 125.0(4) . . ?
C10 C9 B1 119.2(4) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 C15 119.9(4) . . ?
C12 C11 C15 118.8(4) . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 C16 119.2(4) . . ?
C14 C13 C16 120.3(4) . . ?
C9 C14 C13 122.4(4) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
F11 C15 F10 110.2(8) . . ?
F12' C15 F10' 111.2(9) . . ?
F12' C15 F11' 104.9(7) . . ?
F10' C15 F11' 102.0(8) . . ?
F11 C15 F12 104.1(6) . . ?
F10 C15 F12 104.0(7) . . ?
F12' C15 C11 115.9(6) . . ?
F11 C15 C11 116.3(5) . . ?
F10 C15 C11 113.1(8) . . ?
F10' C15 C11 114.3(9) . . ?
F11' C15 C11 107.0(6) . . ?
F12 C15 C11 108.0(5) . . ?
F9 C16 F7 106.1(4) . . ?
F9 C16 F8 106.1(4) . . ?
F7 C16 F8 104.6(4) . . ?
F9 C16 C13 113.8(4) . . ?
F7 C16 C13 114.1(4) . . ?
F8 C16 C13 111.3(3) . . ?
C22 C17 C18 115.0(4) . . ?
C22 C17 B1 126.3(4) . . ?
C18 C17 B1 118.7(4) . . ?
C19 C18 C17 122.6(4) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 C23 120.9(4) . . ?
C18 C19 C23 118.5(4) . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 C24 117.5(4) . . ?
C22 C21 C24 121.3(4) . . ?
C21 C22 C17 122.5(4) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 H22 118.7 . . ?
F13' C23 F15' 109.9(7) . . ?
F14 C23 F13 113.4(9) . . ?
F14 C23 F15 107.6(6) . . ?
F13 C23 F15 102.0(6) . . ?
F13' C23 F14' 102.7(7) . . ?
F15' C23 F14' 100.7(6) . . ?
F14 C23 C19 116.7(6) . . ?
F13' C23 C19 117.2(9) . . ?
F15' C23 C19 116.8(5) . . ?
F13 C23 C19 110.8(9) . . ?
F15 C23 C19 104.7(6) . . ?
F14' C23 C19 107.1(5) . . ?
F18 C24 F17 107.3(4) . . ?
F18 C24 F16 106.5(5) . . ?
F17 C24 F16 104.9(4) . . ?
F18 C24 C21 112.7(4) . . ?
F17 C24 C21 112.2(4) . . ?
F16 C24 C21 112.8(4) . . ?
C30 C25 C26 116.6(4) . . ?
C30 C25 B1 123.7(4) . . ?
C26 C25 B1 119.7(4) . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 C31 119.2(4) . . ?
C26 C27 C31 119.4(4) . . ?
C27 C28 C29 118.0(4) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 C32 118.2(4) . . ?
C30 C29 C32 120.5(4) . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
F20 C31 F19 106.0(4) . . ?
F20 C31 F21 107.0(4) . . ?
F19 C31 F21 106.0(4) . . ?
F20 C31 C27 112.1(4) . . ?
F19 C31 C27 113.0(4) . . ?
F21 C31 C27 112.3(4) . . ?
F22 C32 F24 111.5(7) . . ?
F22' C32 F24' 107.9(9) . . ?
F22' C32 F23' 109.7(8) . . ?
F24' C32 F23' 100.9(8) . . ?
F22 C32 F23 104.7(7) . . ?
F24 C32 F23 101.4(6) . . ?
F22' C32 C29 117.3(7) . . ?
F22 C32 C29 116.3(8) . . ?
F24 C32 C29 113.5(5) . . ?
F24' C32 C29 109.7(9) . . ?
F23' C32 C29 110.1(6) . . ?
F23 C32 C29 107.7(5) . . ?
C10A N1A C2A 116.4(4) . . ?
C10A N1A H1A1 108.2 . . ?
C2A N1A H1A1 108.2 . . ?
C10A N1A H1A2 108.2 . . ?
C2A N1A H1A2 108.2 . . ?
H1A1 N1A H1A2 107.3 . . ?
C2A C1A H1A3 109.5 . . ?
C2A C1A H1A4 109.5 . . ?
H1A3 C1A H1A4 109.5 . . ?
C2A C1A H1A5 109.5 . . ?
H1A3 C1A H1A5 109.5 . . ?
H1A4 C1A H1A5 109.5 . . ?
C3A C2A C1A 114.0(19) . . ?
C3A' C2A C1A 115(5) . . ?
C3A C2A N1A 109(2) . . ?
C3A' C2A N1A 111(5) . . ?
C1A C2A N1A 107.7(4) . . ?
C3A C2A H2A 108.7 . . ?
C1A C2A H2A 108.7 . . ?
N1A C2A H2A 108.7 . . ?
C4A C3A C8A 118.8(7) . . ?
C4A C3A C2A 116.0(12) . . ?
C8A C3A C2A 125.1(11) . . ?
C3A C4A C5A 120.8(7) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 120.0(7) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.6(7) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A H6A 119.7 . . ?
C8A C7A C6A 118.7(7) . . ?
C8A C7A H7A 120.6 . . ?
C6A C7A H7A 120.6 . . ?
C7A C8A C3A 121.0(7) . . ?
C7A C8A H8A 119.5 . . ?
C3A C8A H8A 119.5 . . ?
C4A' C3A' C8A' 118.8(10) . . ?
C4A' C3A' C2A 129(2) . . ?
C8A' C3A' C2A 112(2) . . ?
C3A' C4A' C5A' 120.7(9) . . ?
C3A' C4A' H4A' 119.6 . . ?
C5A' C4A' H4A' 119.6 . . ?
C6A' C5A' C4A' 119.8(9) . . ?
C6A' C5A' H5A' 120.1 . . ?
C4A' C5A' H5A' 120.1 . . ?
C5A' C6A' C7A' 120.5(9) . . ?
C5A' C6A' H6A' 119.7 . . ?
C7A' C6A' H6A' 119.7 . . ?
C8A' C7A' C6A' 118.6(9) . . ?
C8A' C7A' H7A' 120.7 . . ?
C6A' C7A' H7A' 120.7 . . ?
C7A' C8A' C3A' 120.9(9) . . ?
C7A' C8A' H8A' 119.6 . . ?
C3A' C8A' H8A' 119.6 . . ?
C10A C9A H9A1 109.5 . . ?
C10A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C10A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N1A C10A C11A 109.9(4) . . ?
N1A C10A C9A 108.3(4) . . ?
C11A C10A C9A 112.8(4) . . ?
N1A C10A H10A 108.6 . . ?
C11A C10A H10A 108.6 . . ?
C9A C10A H10A 108.6 . . ?
C12A C11A C16A 120.1(4) . . ?
C12A C11A C10A 119.2(4) . . ?
C16A C11A C10A 120.7(4) . . ?
C11A C12A C13A 120.2(4) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C14A C13A C12A 119.9(4) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 119.7(4) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C16A 120.7(4) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C15A C16A C11A 119.3(4) . . ?
C15A C16A H16A 120.4 . . ?
C11A C16A H16A 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 B1 C1 C6 -131.4(4) . . . . ?
C25 B1 C1 C6 107.2(5) . . . . ?
C9 B1 C1 C6 -11.0(6) . . . . ?
C17 B1 C1 C2 49.7(5) . . . . ?
C25 B1 C1 C2 -71.7(5) . . . . ?
C9 B1 C1 C2 170.1(4) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
B1 C1 C2 C3 177.5(4) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C3 C7 -178.4(5) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C7 C3 C4 C5 179.6(5) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C3 C4 C5 C8 -179.2(4) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
B1 C1 C6 C5 -178.0(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C8 C5 C6 C1 178.6(4) . . . . ?
C2 C3 C7 F3 164.3(6) . . . . ?
C4 C3 C7 F3 -15.1(9) . . . . ?
C2 C3 C7 F1 -67.0(7) . . . . ?
C4 C3 C7 F1 113.6(6) . . . . ?
C2 C3 C7 F2 46.0(8) . . . . ?
C4 C3 C7 F2 -133.4(5) . . . . ?
C4 C5 C8 F6 101.0(7) . . . . ?
C6 C5 C8 F6 -77.5(7) . . . . ?
C4 C5 C8 F5 -133.1(8) . . . . ?
C6 C5 C8 F5 48.4(9) . . . . ?
C4 C5 C8 F6" -64.2(18) . . . . ?
C6 C5 C8 F6" 117.3(18) . . . . ?
C4 C5 C8 F4' 4.4(9) . . . . ?
C6 C5 C8 F4' -174.1(8) . . . . ?
C4 C5 C8 F5' 126.8(7) . . . . ?
C6 C5 C8 F5' -51.7(8) . . . . ?
C4 C5 C8 F6' -115.9(8) . . . . ?
C6 C5 C8 F6' 65.6(8) . . . . ?
C4 C5 C8 F4" 59.6(17) . . . . ?
C6 C5 C8 F4" -118.9(17) . . . . ?
C4 C5 C8 F4 -16.1(8) . . . . ?
C6 C5 C8 F4 165.4(7) . . . . ?
C4 C5 C8 F5" 174.9(17) . . . . ?
C6 C5 C8 F5" -3.6(17) . . . . ?
C1 B1 C9 C14 -111.1(4) . . . . ?
C17 B1 C9 C14 7.3(5) . . . . ?
C25 B1 C9 C14 128.8(4) . . . . ?
C1 B1 C9 C10 68.1(5) . . . . ?
C17 B1 C9 C10 -173.5(3) . . . . ?
C25 B1 C9 C10 -52.0(5) . . . . ?
C14 C9 C10 C11 1.9(6) . . . . ?
B1 C9 C10 C11 -177.4(4) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C9 C10 C11 C15 177.7(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C15 C11 C12 C13 -179.2(4) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C11 C12 C13 C16 -178.6(4) . . . . ?
C10 C9 C14 C13 -0.8(6) . . . . ?
B1 C9 C14 C13 178.4(4) . . . . ?
C12 C13 C14 C9 -0.5(6) . . . . ?
C16 C13 C14 C9 179.0(4) . . . . ?
C10 C11 C15 F12' -123.6(9) . . . . ?
C12 C11 C15 F12' 55.6(9) . . . . ?
C10 C11 C15 F11 157.1(7) . . . . ?
C12 C11 C15 F11 -23.7(8) . . . . ?
C10 C11 C15 F10 28.1(8) . . . . ?
C12 C11 C15 F10 -152.7(7) . . . . ?
C10 C11 C15 F10' 7.7(9) . . . . ?
C12 C11 C15 F10' -173.0(7) . . . . ?
C10 C11 C15 F11' 119.8(7) . . . . ?
C12 C11 C15 F11' -61.0(7) . . . . ?
C10 C11 C15 F12 -86.4(6) . . . . ?
C12 C11 C15 F12 92.8(6) . . . . ?
C12 C13 C16 F9 -44.6(6) . . . . ?
C14 C13 C16 F9 135.9(4) . . . . ?
C12 C13 C16 F7 -166.6(4) . . . . ?
C14 C13 C16 F7 13.9(6) . . . . ?
C12 C13 C16 F8 75.3(5) . . . . ?
C14 C13 C16 F8 -104.2(5) . . . . ?
C1 B1 C17 C22 -134.4(4) . . . . ?
C25 B1 C17 C22 -13.9(6) . . . . ?
C9 B1 C17 C22 104.8(5) . . . . ?
C1 B1 C17 C18 45.0(5) . . . . ?
C25 B1 C17 C18 165.5(4) . . . . ?
C9 B1 C17 C18 -75.8(5) . . . . ?
C22 C17 C18 C19 -1.3(6) . . . . ?
B1 C17 C18 C19 179.2(4) . . . . ?
C17 C18 C19 C20 1.6(7) . . . . ?
C17 C18 C19 C23 179.7(5) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C23 C19 C20 C21 -179.3(5) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C19 C20 C21 C24 -179.2(4) . . . . ?
C20 C21 C22 C17 -0.5(7) . . . . ?
C24 C21 C22 C17 179.4(4) . . . . ?
C18 C17 C22 C21 0.7(6) . . . . ?
B1 C17 C22 C21 -179.8(4) . . . . ?
C20 C19 C23 F14 -148.3(8) . . . . ?
C18 C19 C23 F14 33.5(9) . . . . ?
C20 C19 C23 F13' -1.2(9) . . . . ?
C18 C19 C23 F13' -179.4(7) . . . . ?
C20 C19 C23 F15' 132.3(7) . . . . ?
C18 C19 C23 F15' -45.9(8) . . . . ?
C20 C19 C23 F13 -16.5(8) . . . . ?
C18 C19 C23 F13 165.3(6) . . . . ?
C20 C19 C23 F15 92.9(7) . . . . ?
C18 C19 C23 F15 -85.3(7) . . . . ?
C20 C19 C23 F14' -115.8(6) . . . . ?
C18 C19 C23 F14' 66.0(6) . . . . ?
C20 C21 C24 F18 -55.4(6) . . . . ?
C22 C21 C24 F18 124.8(5) . . . . ?
C20 C21 C24 F17 65.9(6) . . . . ?
C22 C21 C24 F17 -114.0(5) . . . . ?
C20 C21 C24 F16 -176.0(4) . . . . ?
C22 C21 C24 F16 4.2(7) . . . . ?
C1 B1 C25 C30 2.5(5) . . . . ?
C17 B1 C25 C30 -116.1(4) . . . . ?
C9 B1 C25 C30 123.1(4) . . . . ?
C1 B1 C25 C26 -176.4(4) . . . . ?
C17 B1 C25 C26 65.0(5) . . . . ?
C9 B1 C25 C26 -55.8(5) . . . . ?
C30 C25 C26 C27 2.6(6) . . . . ?
B1 C25 C26 C27 -178.4(4) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C27 C31 174.2(4) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C31 C27 C28 C29 -176.3(4) . . . . ?
C27 C28 C29 C30 1.6(7) . . . . ?
C27 C28 C29 C32 -178.3(4) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C32 C29 C30 C25 179.3(4) . . . . ?
C26 C25 C30 C29 -1.5(6) . . . . ?
B1 C25 C30 C29 179.6(4) . . . . ?
C28 C27 C31 F20 94.9(5) . . . . ?
C26 C27 C31 F20 -81.1(5) . . . . ?
C28 C27 C31 F19 -145.4(4) . . . . ?
C26 C27 C31 F19 38.6(6) . . . . ?
C28 C27 C31 F21 -25.6(6) . . . . ?
C26 C27 C31 F21 158.4(4) . . . . ?
C28 C29 C32 F22' 94.0(9) . . . . ?
C30 C29 C32 F22' -85.9(9) . . . . ?
C28 C29 C32 F22 -47.2(9) . . . . ?
C30 C29 C32 F22 132.9(8) . . . . ?
C28 C29 C32 F24 -178.6(6) . . . . ?
C30 C29 C32 F24 1.5(8) . . . . ?
C28 C29 C32 F24' -29.5(8) . . . . ?
C30 C29 C32 F24' 150.6(7) . . . . ?
C28 C29 C32 F23' -139.7(8) . . . . ?
C30 C29 C32 F23' 40.4(9) . . . . ?
C28 C29 C32 F23 70.0(6) . . . . ?
C30 C29 C32 F23 -109.9(6) . . . . ?
C10A N1A C2A C3A -65.1(12) . . . . ?
C10A N1A C2A C3A' -62(3) . . . . ?
C10A N1A C2A C1A 170.8(4) . . . . ?
C1A C2A C3A C4A -120(3) . . . . ?
N1A C2A C3A C4A 120(4) . . . . ?
C1A C2A C3A C8A 56(6) . . . . ?
N1A C2A C3A C8A -65(5) . . . . ?
C8A C3A C4A C5A 1(6) . . . . ?
C2A C3A C4A C5A 177(3) . . . . ?
C3A C4A C5A C6A 1(4) . . . . ?
C4A C5A C6A C7A -2(3) . . . . ?
C5A C6A C7A C8A 1(3) . . . . ?
C6A C7A C8A C3A 1(4) . . . . ?
C4A C3A C8A C7A -2(6) . . . . ?
C2A C3A C8A C7A -178(4) . . . . ?
C1A C2A C3A' C4A' -132(11) . . . . ?
N1A C2A C3A' C4A' 105(12) . . . . ?
C1A C2A C3A' C8A' 52(11) . . . . ?
N1A C2A C3A' C8A' -71(10) . . . . ?
C8A' C3A' C4A' C5A' -4(15) . . . . ?
C2A C3A' C4A' C5A' -179(9) . . . . ?
C3A' C4A' C5A' C6A' -4(9) . . . . ?
C4A' C5A' C6A' C7A' 10(6) . . . . ?
C5A' C6A' C7A' C8A' -8(6) . . . . ?
C6A' C7A' C8A' C3A' 0(9) . . . . ?
C4A' C3A' C8A' C7A' 5(15) . . . . ?
C2A C3A' C8A' C7A' -179(6) . . . . ?
C2A N1A C10A C11A -61.6(5) . . . . ?
C2A N1A C10A C9A 174.8(4) . . . . ?
N1A C10A C11A C12A 123.4(5) . . . . ?
C9A C10A C11A C12A -115.6(5) . . . . ?
N1A C10A C11A C16A -57.0(6) . . . . ?
C9A C10A C11A C16A 63.9(6) . . . . ?
C16A C11A C12A C13A -1.0(7) . . . . ?
C10A C11A C12A C13A 178.6(5) . . . . ?
C11A C12A C13A C14A 0.9(8) . . . . ?
C12A C13A C14A C15A -1.1(8) . . . . ?
C13A C14A C15A C16A 1.4(8) . . . . ?
C14A C15A C16A C11A -1.4(8) . . . . ?
C12A C11A C16A C15A 1.2(7) . . . . ?
C10A C11A C16A C15A -178.3(4) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_mo_IM223WK_0m
_database_code_depnum_ccdc_archive 'CCDC 1546299'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 B F24 N O'
_chemical_formula_weight         1003.43
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           5
_symmetry_space_group_name_H-M   C2
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   22.752(5)
_cell_length_b                   9.487(2)
_cell_length_c                   19.182(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.351(7)
_cell_angle_gamma                90
_cell_volume                     4128.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            25002
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10245
_reflns_number_gt                8982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.805
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+2.3256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_number_reflns         10245
_refine_ls_number_parameters     667
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.76983(13) -0.0877(3) 0.24340(15) 0.0314(6) Uani 1 1 d . . . . .
H1NA H 0.7556 -0.1761 0.2346 0.047 Uiso 1 1 calc DR U . . .
H1NB H 0.7832 -0.0808 0.2892 0.047 Uiso 1 1 calc R U . . .
H1NC H 0.8000 -0.0703 0.2160 0.047 Uiso 1 1 calc R U . . .
C1 C 0.69761(17) -0.0002(5) 0.1512(2) 0.0417(9) Uani 1 1 d . . . . .
H1A H 0.7292 0.0184 0.1205 0.063 Uiso 1 1 calc R U . . .
H1B H 0.6651 0.0660 0.1403 0.063 Uiso 1 1 calc R U . . .
H1C H 0.6834 -0.0969 0.1440 0.063 Uiso 1 1 calc R U . . .
C2 C 0.72120(14) 0.0188(4) 0.22739(18) 0.0295(7) Uani 1 1 d . . . . .
H2 H 0.6885 -0.0026 0.2578 0.035 Uiso 1 1 calc R U . . .
C3 C 0.74574(14) 0.1632(4) 0.2475(2) 0.0319(7) Uani 1 1 d . . . . .
C4 C 0.78297(18) 0.2319(4) 0.2045(3) 0.0466(10) Uani 1 1 d . . . . .
H4 H 0.7894 0.1941 0.1598 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8108(2) 0.3564(5) 0.2269(3) 0.0598(13) Uani 1 1 d . . . . .
H5 H 0.8370 0.4024 0.1980 0.072 Uiso 1 1 calc R U . . .
C6 C 0.80041(19) 0.4124(5) 0.2906(3) 0.0536(11) Uani 1 1 d . . . . .
H6 H 0.8205 0.4955 0.3064 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7607(2) 0.3487(4) 0.3321(2) 0.0462(10) Uani 1 1 d . . . . .
H7 H 0.7521 0.3905 0.3752 0.055 Uiso 1 1 calc R U . . .
C8 C 0.73362(17) 0.2230(4) 0.3103(2) 0.0369(8) Uani 1 1 d . . . . .
H8 H 0.7067 0.1784 0.3388 0.044 Uiso 1 1 calc R U . . .
B1A B 0.5000 1.0089(5) 0.5000 0.0167(8) Uani 1 2 d S T P . .
C1A C 0.50391(12) 1.1128(3) 0.43212(15) 0.0179(5) Uani 1 1 d . . . . .
C2A C 0.46762(12) 1.1037(3) 0.37025(15) 0.0184(5) Uani 1 1 d . . . . .
H2A H 0.4384 1.0321 0.3658 0.022 Uiso 1 1 calc R U . . .
C3A C 0.47319(12) 1.1971(3) 0.31459(15) 0.0186(5) Uani 1 1 d . . . . .
C4A C 0.51535(13) 1.3031(3) 0.31865(16) 0.0211(6) Uani 1 1 d . . . . .
H4A H 0.5192 1.3659 0.2807 0.025 Uiso 1 1 calc R U . . .
C5A C 0.55186(13) 1.3146(3) 0.38015(16) 0.0210(6) Uani 1 1 d . . . . .
C6A C 0.54582(13) 1.2229(3) 0.43565(15) 0.0193(5) Uani 1 1 d . . . . .
H6A H 0.5707 1.2346 0.4773 0.023 Uiso 1 1 calc R U . . .
C7A C 0.43183(13) 1.1847(3) 0.25066(16) 0.0243(6) Uani 1 1 d . . . . .
C8A C 0.59493(15) 1.4342(4) 0.38764(17) 0.0277(7) Uani 1 1 d . . . . .
C9A C 0.44190(12) 0.9046(3) 0.49081(14) 0.0165(5) Uani 1 1 d . . . . .
C10A C 0.39120(12) 0.9204(3) 0.52678(15) 0.0197(6) Uani 1 1 d . . . . .
H10A H 0.3888 0.9977 0.5580 0.024 Uiso 1 1 calc R U . . .
C11A C 0.34386(13) 0.8267(3) 0.51849(16) 0.0206(6) Uani 1 1 d . . . . .
C12A C 0.34456(12) 0.7121(3) 0.47370(15) 0.0203(6) Uani 1 1 d . . . . .
H12A H 0.3123 0.6486 0.4681 0.024 Uiso 1 1 calc R U . . .
C13A C 0.39454(12) 0.6944(3) 0.43731(15) 0.0186(5) Uani 1 1 d . . . . .
C14A C 0.44150(12) 0.7875(3) 0.44556(15) 0.0182(5) Uani 1 1 d . . . . .
H14A H 0.4748 0.7716 0.4196 0.022 Uiso 1 1 calc R U . . .
C15A C 0.29071(14) 0.8499(4) 0.5583(2) 0.0327(8) Uani 1 1 d . . . . .
C16A C 0.39872(14) 0.5667(3) 0.39183(17) 0.0249(6) Uani 1 1 d . . . . .
F1A F 0.37819(9) 1.2393(3) 0.26022(11) 0.0405(5) Uani 1 1 d . . . . .
F2A F 0.42197(10) 1.0515(2) 0.23058(10) 0.0362(5) Uani 1 1 d . . . . .
F3A F 0.45042(10) 1.2525(3) 0.19511(11) 0.0435(6) Uani 1 1 d . . . . .
F4A F 0.61830(11) 1.4641(3) 0.32718(11) 0.0470(6) Uani 1 1 d . . . . .
F5A F 0.56949(11) 1.5532(2) 0.40789(14) 0.0453(6) Uani 1 1 d . . . . .
F6A F 0.64011(9) 1.4093(3) 0.43442(12) 0.0426(6) Uani 1 1 d . . . . .
F7A F 0.2734(3) 0.9912(6) 0.5544(4) 0.0539(16) Uani 0.5 1 d D U P A 1
F8A F 0.3001(4) 0.8293(10) 0.6257(4) 0.054(2) Uani 0.5 1 d D U P A 1
F9A F 0.2425(3) 0.7825(10) 0.5331(4) 0.0455(17) Uani 0.5 1 d D U P A 1
F7A' F 0.2568(5) 0.9519(13) 0.5297(5) 0.049(2) Uani 0.3 1 d D U P A 2
F8A' F 0.3048(6) 0.8889(12) 0.6238(6) 0.035(2) Uani 0.3 1 d D U P A 2
F9A' F 0.2558(5) 0.7360(11) 0.5600(7) 0.045(2) Uani 0.3 1 d D U P A 2
F7A" F 0.2952(7) 0.9431(15) 0.6112(10) 0.049(3) Uani 0.2 1 d D U P A 3
F8A" F 0.2818(7) 0.7233(14) 0.6000(9) 0.055(3) Uani 0.2 1 d D U P A 3
F9A" F 0.2433(6) 0.868(2) 0.5226(7) 0.048(3) Uani 0.2 1 d D U P A 3
F10A F 0.34654(9) 0.5060(3) 0.37516(15) 0.0517(7) Uani 1 1 d . . . . .
F11A F 0.43154(12) 0.4654(3) 0.42295(14) 0.0516(7) Uani 1 1 d . . . . .
F12A F 0.42274(16) 0.5931(3) 0.33259(13) 0.0672(10) Uani 1 1 d . . . . .
B1B B 0.5000 0.0043(5) 0.0000 0.0174(8) Uani 1 2 d S T P . .
C1B C 0.49363(13) -0.0993(3) 0.06771(15) 0.0188(5) Uani 1 1 d . . . . .
C2B C 0.52531(12) -0.0832(3) 0.13228(15) 0.0192(5) Uani 1 1 d . . . . .
H2B H 0.5528 -0.0080 0.1384 0.023 Uiso 1 1 calc R U . . .
C3B C 0.51804(13) -0.1739(3) 0.18834(15) 0.0205(6) Uani 1 1 d . . . . .
C4B C 0.47885(13) -0.2862(3) 0.18174(15) 0.0227(6) Uani 1 1 d . . . . .
H4B H 0.4739 -0.3482 0.2198 0.027 Uiso 1 1 calc R U . . .
C5B C 0.44721(13) -0.3047(3) 0.11776(16) 0.0224(6) Uani 1 1 d . . . . .
C6B C 0.45417(13) -0.2141(3) 0.06188(16) 0.0213(6) Uani 1 1 d . . . . .
H6B H 0.4318 -0.2300 0.0187 0.026 Uiso 1 1 calc R U . . .
C7B C 0.55510(15) -0.1552(4) 0.25562(17) 0.0265(6) Uani 1 1 d . . . . .
C8B C 0.40724(15) -0.4300(4) 0.10629(17) 0.0277(7) Uani 1 1 d . . . . .
C9B C 0.55794(12) 0.1077(3) 0.01192(14) 0.0178(5) Uani 1 1 d . . . . .
C10B C 0.60854(13) 0.0963(3) -0.02442(15) 0.0204(6) Uani 1 1 d . . . . .
H10B H 0.6109 0.0229 -0.0578 0.025 Uiso 1 1 calc R U . . .
C11B C 0.65599(13) 0.1894(4) -0.01343(16) 0.0228(6) Uani 1 1 d . . . . .
C12B C 0.65493(13) 0.2971(3) 0.03515(16) 0.0239(6) Uani 1 1 d . . . . .
H12B H 0.6874 0.3595 0.0430 0.029 Uiso 1 1 calc R U . . .
C13B C 0.60528(13) 0.3113(3) 0.07194(16) 0.0221(6) Uani 1 1 d . . . . .
C14B C 0.55752(12) 0.2200(3) 0.06020(15) 0.0194(5) Uani 1 1 d . . . . .
H14B H 0.5236 0.2337 0.0855 0.023 Uiso 1 1 calc R U . . .
C15B C 0.70821(14) 0.1748(4) -0.05626(19) 0.0316(8) Uani 1 1 d . . . . .
C16B C 0.60387(16) 0.4276(4) 0.12397(19) 0.0312(7) Uani 1 1 d . . . . .
F1B F 0.57391(10) -0.0225(3) 0.26663(11) 0.0400(5) Uani 1 1 d . . . . .
F2B F 0.52710(12) -0.1895(3) 0.31146(11) 0.0525(7) Uani 1 1 d . . . . .
F3B F 0.60441(12) -0.2324(3) 0.25812(14) 0.0604(8) Uani 1 1 d . . . . .
F4B F 0.35804(9) -0.4014(2) 0.06519(12) 0.0383(5) Uani 1 1 d . . . . .
F5B F 0.38856(10) -0.4807(2) 0.16688(11) 0.0399(5) Uani 1 1 d . . . . .
F6B F 0.43357(10) -0.5378(2) 0.07638(12) 0.0393(5) Uani 1 1 d . . . . .
F7B F 0.69734(12) 0.2315(5) -0.11933(14) 0.0789(12) Uani 1 1 d . . . . .
F8B F 0.75603(11) 0.2376(5) -0.02879(16) 0.0753(11) Uani 1 1 d . . . . .
F9B F 0.72254(15) 0.0426(3) -0.0675(2) 0.0850(12) Uani 1 1 d . . . . .
F10B F 0.6108(2) 0.5535(3) 0.09795(16) 0.0863(13) Uani 1 1 d . . . . .
F11B F 0.64652(14) 0.4122(4) 0.17648(17) 0.0796(11) Uani 1 1 d . . . . .
F12B F 0.55477(12) 0.4331(3) 0.15738(14) 0.0545(7) Uani 1 1 d . . . . .
O1W O 0.71645(14) 0.6576(3) 0.2342(2) 0.0535(8) Uani 1 1 d D . . . .
H1W1 H 0.691(2) 0.641(5) 0.266(2) 0.080 Uiso 1 1 d D U . . .
H1W2 H 0.724(3) 0.571(3) 0.221(3) 0.080 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.513(4) . ?
C1 C2 1.529(5) . ?
C2 C3 1.518(5) . ?
C3 C8 1.378(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.393(7) . ?
C5 C6 1.369(8) . ?
C6 C7 1.387(7) . ?
C7 C8 1.392(6) . ?
B1A C1A 1.641(4) 2_656 ?
B1A C1A 1.641(4) . ?
B1A C9A 1.650(4) . ?
B1A C9A 1.650(4) 2_656 ?
C1A C2A 1.396(4) . ?
C1A C6A 1.412(4) . ?
C2A C3A 1.401(4) . ?
C3A C4A 1.388(4) . ?
C3A C7A 1.493(4) . ?
C4A C5A 1.395(4) . ?
C5A C6A 1.390(4) . ?
C5A C8A 1.499(4) . ?
C7A F2A 1.335(4) . ?
C7A F3A 1.341(4) . ?
C7A F1A 1.351(4) . ?
C8A F6A 1.333(4) . ?
C8A F5A 1.339(4) . ?
C8A F4A 1.342(4) . ?
C9A C10A 1.396(4) . ?
C9A C14A 1.410(4) . ?
C10A C11A 1.396(4) . ?
C11A C12A 1.387(4) . ?
C11A C15A 1.495(4) . ?
C12A C13A 1.389(4) . ?
C13A C14A 1.386(4) . ?
C13A C16A 1.500(4) . ?
C15A F9A" 1.247(12) . ?
C15A F8A 1.309(8) . ?
C15A F8A' 1.325(10) . ?
C15A F9A 1.328(6) . ?
C15A F7A' 1.330(9) . ?
C15A F9A' 1.343(9) . ?
C15A F7A" 1.343(14) . ?
C15A F7A 1.398(7) . ?
C15A F8A" 1.465(12) . ?
C16A F12A 1.322(4) . ?
C16A F11A 1.330(4) . ?
C16A F10A 1.336(4) . ?
B1B C1B 1.644(4) 2_655 ?
B1B C1B 1.644(4) . ?
B1B C9B 1.645(4) . ?
B1B C9B 1.645(4) 2_655 ?
C1B C2B 1.393(4) . ?
C1B C6B 1.411(4) . ?
C2B C3B 1.397(4) . ?
C3B C4B 1.389(4) . ?
C3B C7B 1.498(4) . ?
C4B C5B 1.386(4) . ?
C5B C6B 1.392(4) . ?
C5B C8B 1.503(4) . ?
C7B F2B 1.328(4) . ?
C7B F3B 1.338(4) . ?
C7B F1B 1.341(4) . ?
C8B F6B 1.336(4) . ?
C8B F4B 1.347(4) . ?
C8B F5B 1.356(4) . ?
C9B C10B 1.395(4) . ?
C9B C14B 1.412(4) . ?
C10B C11B 1.398(4) . ?
C11B C12B 1.384(5) . ?
C11B C15B 1.501(4) . ?
C12B C13B 1.383(4) . ?
C13B C14B 1.395(4) . ?
C13B C16B 1.489(5) . ?
C15B F8B 1.315(5) . ?
C15B F9B 1.318(5) . ?
C15B F7B 1.330(5) . ?
C16B F10B 1.309(4) . ?
C16B F12B 1.331(4) . ?
C16B F11B 1.352(5) . ?

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
N1 C2 C3 107.6(3) . . ?
N1 C2 C1 108.3(3) . . ?
C3 C2 C1 116.4(3) . . ?
C8 C3 C4 119.8(4) . . ?
C8 C3 C2 120.0(3) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.8(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C7 120.5(4) . . ?
C6 C7 C8 119.5(4) . . ?
C3 C8 C7 120.1(4) . . ?
C1A B1A C1A 106.2(3) 2_656 . ?
C1A B1A C9A 110.72(14) 2_656 . ?
C1A B1A C9A 111.51(14) . . ?
C1A B1A C9A 111.51(14) 2_656 2_656 ?
C1A B1A C9A 110.72(14) . 2_656 ?
C9A B1A C9A 106.3(3) . 2_656 ?
C2A C1A C6A 116.1(3) . . ?
C2A C1A B1A 125.0(2) . . ?
C6A C1A B1A 118.9(2) . . ?
C1A C2A C3A 121.8(3) . . ?
C4A C3A C2A 121.2(3) . . ?
C4A C3A C7A 119.5(3) . . ?
C2A C3A C7A 119.2(3) . . ?
C3A C4A C5A 118.0(3) . . ?
C6A C5A C4A 120.8(3) . . ?
C6A C5A C8A 120.2(3) . . ?
C4A C5A C8A 118.9(3) . . ?
C5A C6A C1A 122.1(3) . . ?
F2A C7A F3A 106.3(3) . . ?
F2A C7A F1A 105.6(3) . . ?
F3A C7A F1A 105.5(3) . . ?
F2A C7A C3A 113.2(3) . . ?
F3A C7A C3A 113.4(3) . . ?
F1A C7A C3A 112.2(3) . . ?
F6A C8A F5A 106.4(3) . . ?
F6A C8A F4A 106.5(3) . . ?
F5A C8A F4A 106.3(3) . . ?
F6A C8A C5A 113.3(3) . . ?
F5A C8A C5A 111.8(3) . . ?
F4A C8A C5A 112.1(3) . . ?
C10A C9A C14A 115.0(3) . . ?
C10A C9A B1A 124.6(2) . . ?
C14A C9A B1A 120.4(2) . . ?
C11A C10A C9A 122.3(3) . . ?
C12A C11A C10A 121.7(3) . . ?
C12A C11A C15A 118.7(3) . . ?
C10A C11A C15A 119.7(3) . . ?
C11A C12A C13A 117.0(3) . . ?
C14A C13A C12A 121.3(3) . . ?
C14A C13A C16A 119.9(3) . . ?
C12A C13A C16A 118.7(3) . . ?
C13A C14A C9A 122.8(3) . . ?
F8A C15A F9A 110.9(6) . . ?
F8A' C15A F7A' 106.2(7) . . ?
F8A' C15A F9A' 107.7(8) . . ?
F7A' C15A F9A' 105.6(7) . . ?
F9A" C15A F7A" 109.7(9) . . ?
F8A C15A F7A 102.8(6) . . ?
F9A C15A F7A 102.8(5) . . ?
F9A" C15A F8A" 105.3(9) . . ?
F7A" C15A F8A" 97.7(9) . . ?
F9A" C15A C11A 116.1(7) . . ?
F8A C15A C11A 113.9(5) . . ?
F8A' C15A C11A 112.3(7) . . ?
F9A C15A C11A 114.8(4) . . ?
F7A' C15A C11A 111.3(6) . . ?
F9A' C15A C11A 113.4(5) . . ?
F7A" C15A C11A 117.6(7) . . ?
F7A C15A C11A 110.4(4) . . ?
F8A" C15A C11A 108.0(6) . . ?
F12A C16A F11A 105.5(3) . . ?
F12A C16A F10A 107.1(3) . . ?
F11A C16A F10A 104.7(3) . . ?
F12A C16A C13A 113.3(3) . . ?
F11A C16A C13A 112.4(3) . . ?
F10A C16A C13A 113.1(3) . . ?
C1B B1B C1B 106.5(3) 2_655 . ?
C1B B1B C9B 110.40(14) 2_655 . ?
C1B B1B C9B 111.37(14) . . ?
C1B B1B C9B 111.36(14) 2_655 2_655 ?
C1B B1B C9B 110.40(14) . 2_655 ?
C9B B1B C9B 106.8(3) . 2_655 ?
C2B C1B C6B 116.0(3) . . ?
C2B C1B B1B 124.5(2) . . ?
C6B C1B B1B 119.5(2) . . ?
C1B C2B C3B 122.2(3) . . ?
C4B C3B C2B 121.0(3) . . ?
C4B C3B C7B 119.0(3) . . ?
C2B C3B C7B 119.9(3) . . ?
C5B C4B C3B 117.7(3) . . ?
C4B C5B C6B 121.5(3) . . ?
C4B C5B C8B 119.8(3) . . ?
C6B C5B C8B 118.6(3) . . ?
C5B C6B C1B 121.6(3) . . ?
F2B C7B F3B 106.8(3) . . ?
F2B C7B F1B 105.6(3) . . ?
F3B C7B F1B 104.6(3) . . ?
F2B C7B C3B 113.1(3) . . ?
F3B C7B C3B 112.4(3) . . ?
F1B C7B C3B 113.5(3) . . ?
F6B C8B F4B 106.4(3) . . ?
F6B C8B F5B 106.0(3) . . ?
F4B C8B F5B 105.8(3) . . ?
F6B C8B C5B 112.5(3) . . ?
F4B C8B C5B 113.1(3) . . ?
F5B C8B C5B 112.4(3) . . ?
C10B C9B C14B 115.7(3) . . ?
C10B C9B B1B 124.6(2) . . ?
C14B C9B B1B 119.7(2) . . ?
C9B C10B C11B 122.2(3) . . ?
C12B C11B C10B 121.0(3) . . ?
C12B C11B C15B 119.4(3) . . ?
C10B C11B C15B 119.6(3) . . ?
C13B C12B C11B 118.2(3) . . ?
C12B C13B C14B 120.9(3) . . ?
C12B C13B C16B 118.3(3) . . ?
C14B C13B C16B 120.8(3) . . ?
C13B C14B C9B 122.1(3) . . ?
F8B C15B F9B 106.8(4) . . ?
F8B C15B F7B 105.8(3) . . ?
F9B C15B F7B 105.5(4) . . ?
F8B C15B C11B 113.8(3) . . ?
F9B C15B C11B 113.1(3) . . ?
F7B C15B C11B 111.1(3) . . ?
F10B C16B F12B 106.1(3) . . ?
F10B C16B F11B 106.4(4) . . ?
F12B C16B F11B 103.1(3) . . ?
F10B C16B C13B 114.3(3) . . ?
F12B C16B C13B 114.4(3) . . ?
F11B C16B C13B 111.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C8 -99.7(4) . . . . ?
C1 C2 C3 C8 138.7(4) . . . . ?
N1 C2 C3 C4 76.9(4) . . . . ?
C1 C2 C3 C4 -44.7(5) . . . . ?
C8 C3 C4 C5 4.1(6) . . . . ?
C2 C3 C4 C5 -172.5(4) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C4 C5 C6 C7 -2.2(8) . . . . ?
C5 C6 C7 C8 3.2(7) . . . . ?
C4 C3 C8 C7 -3.0(5) . . . . ?
C2 C3 C8 C7 173.6(3) . . . . ?
C6 C7 C8 C3 -0.6(6) . . . . ?
C1A B1A C1A C2A -128.3(3) 2_656 . . . ?
C9A B1A C1A C2A -7.6(4) . . . . ?
C9A B1A C1A C2A 110.5(3) 2_656 . . . ?
C1A B1A C1A C6A 50.1(2) 2_656 . . . ?
C9A B1A C1A C6A 170.8(2) . . . . ?
C9A B1A C1A C6A -71.1(3) 2_656 . . . ?
C6A C1A C2A C3A 0.9(4) . . . . ?
B1A C1A C2A C3A 179.4(2) . . . . ?
C1A C2A C3A C4A 0.1(4) . . . . ?
C1A C2A C3A C7A -178.1(3) . . . . ?
C2A C3A C4A C5A -0.5(4) . . . . ?
C7A C3A C4A C5A 177.8(3) . . . . ?
C3A C4A C5A C6A -0.3(4) . . . . ?
C3A C4A C5A C8A -175.9(3) . . . . ?
C4A C5A C6A C1A 1.4(4) . . . . ?
C8A C5A C6A C1A 177.0(3) . . . . ?
C2A C1A C6A C5A -1.7(4) . . . . ?
B1A C1A C6A C5A 179.7(3) . . . . ?
C4A C3A C7A F2A 139.5(3) . . . . ?
C2A C3A C7A F2A -42.2(4) . . . . ?
C4A C3A C7A F3A 18.3(4) . . . . ?
C2A C3A C7A F3A -163.5(3) . . . . ?
C4A C3A C7A F1A -101.2(3) . . . . ?
C2A C3A C7A F1A 77.1(4) . . . . ?
C6A C5A C8A F6A 26.7(4) . . . . ?
C4A C5A C8A F6A -157.6(3) . . . . ?
C6A C5A C8A F5A -93.5(4) . . . . ?
C4A C5A C8A F5A 82.1(4) . . . . ?
C6A C5A C8A F4A 147.2(3) . . . . ?
C4A C5A C8A F4A -37.1(4) . . . . ?
C1A B1A C9A C10A 11.6(4) 2_656 . . . ?
C1A B1A C9A C10A -106.4(3) . . . . ?
C9A B1A C9A C10A 132.9(3) 2_656 . . . ?
C1A B1A C9A C14A -166.6(2) 2_656 . . . ?
C1A B1A C9A C14A 75.4(3) . . . . ?
C9A B1A C9A C14A -45.4(2) 2_656 . . . ?
C14A C9A C10A C11A 0.2(4) . . . . ?
B1A C9A C10A C11A -178.2(3) . . . . ?
C9A C10A C11A C12A -0.1(5) . . . . ?
C9A C10A C11A C15A -179.8(3) . . . . ?
C10A C11A C12A C13A 0.0(4) . . . . ?
C15A C11A C12A C13A 179.7(3) . . . . ?
C11A C12A C13A C14A 0.0(4) . . . . ?
C11A C12A C13A C16A 176.1(3) . . . . ?
C12A C13A C14A C9A 0.1(5) . . . . ?
C16A C13A C14A C9A -176.0(3) . . . . ?
C10A C9A C14A C13A -0.2(4) . . . . ?
B1A C9A C14A C13A 178.3(2) . . . . ?
C12A C11A C15A F9A" -60.1(12) . . . . ?
C10A C11A C15A F9A" 119.6(12) . . . . ?
C12A C11A C15A F8A 111.3(6) . . . . ?
C10A C11A C15A F8A -69.0(6) . . . . ?
C12A C11A C15A F8A' 138.8(6) . . . . ?
C10A C11A C15A F8A' -41.5(7) . . . . ?
C12A C11A C15A F9A -18.1(7) . . . . ?
C10A C11A C15A F9A 161.6(6) . . . . ?
C12A C11A C15A F7A' -102.3(7) . . . . ?
C10A C11A C15A F7A' 77.3(7) . . . . ?
C12A C11A C15A F9A' 16.5(9) . . . . ?
C10A C11A C15A F9A' -163.8(8) . . . . ?
C12A C11A C15A F7A" 167.1(10) . . . . ?
C10A C11A C15A F7A" -13.3(11) . . . . ?
C12A C11A C15A F7A -133.6(5) . . . . ?
C10A C11A C15A F7A 46.0(6) . . . . ?
C12A C11A C15A F8A" 57.8(9) . . . . ?
C10A C11A C15A F8A" -122.5(8) . . . . ?
C14A C13A C16A F12A -42.7(4) . . . . ?
C12A C13A C16A F12A 141.1(3) . . . . ?
C14A C13A C16A F11A 76.8(4) . . . . ?
C12A C13A C16A F11A -99.4(3) . . . . ?
C14A C13A C16A F10A -164.8(3) . . . . ?
C12A C13A C16A F10A 19.0(4) . . . . ?
C1B B1B C1B C2B 132.7(3) 2_655 . . . ?
C9B B1B C1B C2B 12.3(4) . . . . ?
C9B B1B C1B C2B -106.2(3) 2_655 . . . ?
C1B B1B C1B C6B -46.8(2) 2_655 . . . ?
C9B B1B C1B C6B -167.2(3) . . . . ?
C9B B1B C1B C6B 74.3(3) 2_655 . . . ?
C6B C1B C2B C3B -0.8(4) . . . . ?
B1B C1B C2B C3B 179.7(3) . . . . ?
C1B C2B C3B C4B 0.7(4) . . . . ?
C1B C2B C3B C7B 177.5(3) . . . . ?
C2B C3B C4B C5B -0.2(4) . . . . ?
C7B C3B C4B C5B -177.0(3) . . . . ?
C3B C4B C5B C6B -0.1(4) . . . . ?
C3B C4B C5B C8B 175.9(3) . . . . ?
C4B C5B C6B C1B -0.1(5) . . . . ?
C8B C5B C6B C1B -176.2(3) . . . . ?
C2B C1B C6B C5B 0.5(4) . . . . ?
B1B C1B C6B C5B -179.9(3) . . . . ?
C4B C3B C7B F2B -36.2(4) . . . . ?
C2B C3B C7B F2B 147.0(3) . . . . ?
C4B C3B C7B F3B 85.0(4) . . . . ?
C2B C3B C7B F3B -91.9(4) . . . . ?
C4B C3B C7B F1B -156.6(3) . . . . ?
C2B C3B C7B F1B 26.6(4) . . . . ?
C4B C5B C8B F6B -94.8(4) . . . . ?
C6B C5B C8B F6B 81.3(4) . . . . ?
C4B C5B C8B F4B 144.6(3) . . . . ?
C6B C5B C8B F4B -39.3(4) . . . . ?
C4B C5B C8B F5B 24.8(4) . . . . ?
C6B C5B C8B F5B -159.1(3) . . . . ?
C1B B1B C9B C10B -7.7(4) 2_655 . . . ?
C1B B1B C9B C10B 110.4(3) . . . . ?
C9B B1B C9B C10B -129.0(3) 2_655 . . . ?
C1B B1B C9B C14B 170.1(3) 2_655 . . . ?
C1B B1B C9B C14B -71.8(3) . . . . ?
C9B B1B C9B C14B 48.8(2) 2_655 . . . ?
C14B C9B C10B C11B 0.5(4) . . . . ?
B1B C9B C10B C11B 178.3(3) . . . . ?
C9B C10B C11B C12B 0.7(5) . . . . ?
C9B C10B C11B C15B -177.7(3) . . . . ?
C10B C11B C12B C13B -0.8(5) . . . . ?
C15B C11B C12B C13B 177.5(3) . . . . ?
C11B C12B C13B C14B -0.2(5) . . . . ?
C11B C12B C13B C16B -179.7(3) . . . . ?
C12B C13B C14B C9B 1.5(5) . . . . ?
C16B C13B C14B C9B -179.1(3) . . . . ?
C10B C9B C14B C13B -1.6(4) . . . . ?
B1B C9B C14B C13B -179.5(3) . . . . ?
C12B C11B C15B F8B 20.4(5) . . . . ?
C10B C11B C15B F8B -161.2(4) . . . . ?
C12B C11B C15B F9B 142.6(4) . . . . ?
C10B C11B C15B F9B -39.0(5) . . . . ?
C12B C11B C15B F7B -98.9(4) . . . . ?
C10B C11B C15B F7B 79.5(4) . . . . ?
C12B C13B C16B F10B 57.9(5) . . . . ?
C14B C13B C16B F10B -121.5(4) . . . . ?
C12B C13B C16B F12B -179.5(3) . . . . ?
C14B C13B C16B F12B 1.1(5) . . . . ?
C12B C13B C16B F11B -62.9(4) . . . . ?
C14B C13B C16B F11B 117.7(4) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_im168b
_database_code_depnum_ccdc_archive 'CCDC 1546302'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 B Cs F24 O7'
_chemical_formula_weight         1500.86
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'
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           1
_symmetry_space_group_name_H-M   P1
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.0651(15)
_cell_length_b                   13.0711(14)
_cell_length_c                   38.978(4)
_cell_angle_alpha                87.174(3)
_cell_angle_beta                 84.108(3)
_cell_angle_gamma                89.978(3)
_cell_volume                     6613.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9339
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.29

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.676
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too
 low; they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            74711
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.052
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             49448
_reflns_number_gt                42676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.937
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1028P)²+38.4237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_number_reflns         49448
_refine_ls_number_parameters     4592
_refine_ls_number_restraints     5956
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2359
_refine_ls_wR_factor_gt          0.2286
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1A B 0.9681(13) 0.2776(13) 0.8837(5) 0.037(4) Uani 1 1 d . U . . .
C1A C 1.0464(11) 0.2218(13) 0.9091(4) 0.037(3) Uani 1 1 d . U . . .
C2A C 1.1188(11) 0.2808(13) 0.9247(4) 0.039(3) Uani 1 1 d . U . . .
H2A H 1.1262 0.3514 0.9178 0.047 Uiso 1 1 calc R U . . .
C3A C 1.1795(12) 0.2410(14) 0.9494(4) 0.045(4) Uani 1 1 d . U . . .
C4A C 1.1680(11) 0.1387(11) 0.9605(4) 0.035(3) Uani 1 1 d . U . . .
H4A H 1.2083 0.1105 0.9775 0.042 Uiso 1 1 calc R U . . .
C5A C 1.0960(13) 0.0766(15) 0.9462(5) 0.049(4) Uani 1 1 d . U . . .
C6A C 1.0361(13) 0.1216(15) 0.9210(5) 0.049(4) Uani 1 1 d . U . . .
H6A H 0.9866 0.0801 0.9119 0.059 Uiso 1 1 calc R U . . .
C7A C 1.2590(13) 0.3051(13) 0.9623(4) 0.056(5) Uani 1 1 d D U . . .
C8A C 1.0777(16) -0.0331(15) 0.9581(5) 0.061(5) Uani 1 1 d D U . . .
C9A C 0.9264(10) 0.1964(11) 0.8565(4) 0.033(3) Uani 1 1 d . U . . .
C10A C 0.9884(11) 0.1274(12) 0.8411(4) 0.038(3) Uani 1 1 d . U . . .
H10A H 1.0560 0.1207 0.8478 0.045 Uiso 1 1 calc R U . . .
C11A C 0.9598(11) 0.0636(11) 0.8152(4) 0.033(3) Uani 1 1 d . U . . .
C12A C 0.8608(11) 0.0740(12) 0.8058(4) 0.036(3) Uani 1 1 d . U . . .
H12A H 0.8392 0.0325 0.7885 0.043 Uiso 1 1 calc R U . . .
C13A C 0.7917(11) 0.1445(11) 0.8213(3) 0.031(3) Uani 1 1 d . U . . .
C14A C 0.8253(10) 0.2074(11) 0.8463(4) 0.030(3) Uani 1 1 d . U . . .
H14A H 0.7803 0.2574 0.8564 0.036 Uiso 1 1 calc R U . . .
C15A C 1.0293(10) -0.0073(11) 0.7998(3) 0.042(4) Uani 1 1 d D U . . .
C16A C 0.6872(11) 0.1591(12) 0.8118(4) 0.040(3) Uani 1 1 d D U . . .
C17A C 0.8755(11) 0.3251(11) 0.9103(4) 0.034(3) Uani 1 1 d . U . . .
C18A C 0.7962(11) 0.2549(13) 0.9258(4) 0.037(3) Uani 1 1 d . U . . .
H18A H 0.7936 0.1863 0.9189 0.045 Uiso 1 1 calc R U . . .
C19A C 0.7203(13) 0.2928(14) 0.9524(4) 0.044(4) Uani 1 1 d . U . . .
C20A C 0.7245(12) 0.3880(14) 0.9639(4) 0.046(4) Uani 1 1 d . U . . .
H20A H 0.6772 0.4082 0.9825 0.055 Uiso 1 1 calc R U . . .
C21A C 0.7999(11) 0.4572(13) 0.9481(4) 0.041(3) Uani 1 1 d . U . . .
C22A C 0.8747(11) 0.4266(12) 0.9236(4) 0.037(3) Uani 1 1 d . U . . .
H22A H 0.9278 0.4735 0.9150 0.044 Uiso 1 1 calc R U . . .
C23A C 0.6405(12) 0.2189(14) 0.9650(4) 0.048(4) Uani 1 1 d D U . . .
C24A C 0.8116(15) 0.5620(17) 0.9623(5) 0.059(5) Uani 1 1 d D U . . .
C25A C 1.0236(11) 0.3715(12) 0.8586(4) 0.033(3) Uani 1 1 d . U . . .
C26A C 0.9681(12) 0.4534(12) 0.8436(4) 0.038(3) Uani 1 1 d . U . . .
H26A H 0.8960 0.4584 0.8497 0.045 Uiso 1 1 calc R U . . .
C27A C 1.0140(12) 0.5216(14) 0.8216(5) 0.044(4) Uani 1 1 d . U . . .
C28A C 1.1210(12) 0.5201(12) 0.8107(4) 0.040(3) Uani 1 1 d . U . . .
H28A H 1.1538 0.5721 0.7956 0.048 Uiso 1 1 calc R U . . .
C29A C 1.1739(12) 0.4389(13) 0.8236(4) 0.042(4) Uani 1 1 d . U . . .
C30A C 1.1288(11) 0.3673(11) 0.8463(4) 0.033(3) Uani 1 1 d . U . . .
H30A H 1.1692 0.3124 0.8543 0.040 Uiso 1 1 calc R U . . .
C31A C 0.9509(15) 0.6051(16) 0.8069(5) 0.060(5) Uani 1 1 d D U . . .
C32A C 1.2835(12) 0.4294(11) 0.8113(4) 0.055(4) Uani 1 1 d D U . . .
F1A F 1.215(2) 0.3985(18) 0.9699(8) 0.058(7) Uani 0.56(4) 1 d D U P A 1
F2A F 1.3465(16) 0.330(3) 0.9408(6) 0.072(6) Uani 0.56(4) 1 d D U P A 1
F3A F 1.299(2) 0.274(2) 0.9926(6) 0.060(6) Uani 0.56(4) 1 d D U P A 1
F1A' F 1.249(3) 0.402(3) 0.9596(11) 0.064(8) Uani 0.44(4) 1 d D U P A 2
F2A' F 1.3461(19) 0.275(3) 0.9484(8) 0.067(7) Uani 0.44(4) 1 d D U P A 2
F3A' F 1.262(3) 0.272(3) 0.9969(7) 0.060(8) Uani 0.44(4) 1 d D U P A 2
F4A F 1.035(5) -0.065(5) 0.9910(9) 0.082(10) Uani 0.16(2) 1 d D U P B 1
F5A F 1.170(3) -0.087(5) 0.957(2) 0.078(11) Uani 0.16(2) 1 d D U P B 1
F6A F 1.020(5) -0.090(4) 0.9377(16) 0.073(10) Uani 0.16(2) 1 d D U P B 1
F4A' F 0.9889(12) -0.0467(12) 0.9737(5) 0.077(5) Uani 0.84(2) 1 d D U P B 2
F5A' F 1.1488(12) -0.0654(12) 0.9772(5) 0.068(4) Uani 0.84(2) 1 d D U P B 2
F6A' F 1.0870(17) -0.0943(12) 0.9300(4) 0.079(5) Uani 0.84(2) 1 d D U P B 2
F7A F 1.1255(11) 0.0327(14) 0.7891(5) 0.052(4) Uani 0.68(3) 1 d D U P C 1
F8A F 1.0570(18) -0.0902(14) 0.8198(5) 0.075(6) Uani 0.68(3) 1 d D U P C 1
F9A F 1.0013(14) -0.0512(16) 0.7710(5) 0.057(5) Uani 0.68(3) 1 d D U P C 1
F7A' F 1.123(3) 0.002(3) 0.8051(12) 0.063(8) Uani 0.32(3) 1 d D U P C 2
F8A' F 1.008(3) -0.107(2) 0.8064(10) 0.065(8) Uani 0.32(3) 1 d D U P C 2
F9A' F 1.024(3) -0.008(4) 0.7630(9) 0.061(8) Uani 0.32(3) 1 d D U P C 2
F10A F 0.610(3) 0.168(5) 0.8389(8) 0.062(9) Uani 0.23(3) 1 d D U P D 1
F11A F 0.646(4) 0.083(3) 0.7938(14) 0.057(9) Uani 0.23(3) 1 d D U P D 1
F12A F 0.684(4) 0.251(3) 0.7921(12) 0.052(9) Uani 0.23(3) 1 d D U P D 1
F10R F 0.6184(10) 0.1054(16) 0.8334(4) 0.060(4) Uani 0.77(3) 1 d D U P D 2
F11R F 0.6762(11) 0.1130(13) 0.7809(4) 0.049(4) Uani 0.77(3) 1 d D U P D 2
F12R F 0.6591(13) 0.2567(10) 0.8071(5) 0.054(4) Uani 0.77(3) 1 d D U P D 2
F13A F 0.662(4) 0.122(2) 0.9777(14) 0.059(9) Uani 0.24(3) 1 d D U P E 1
F14A F 0.582(4) 0.191(5) 0.9391(11) 0.072(10) Uani 0.24(3) 1 d D U P E 1
F15A F 0.569(4) 0.258(4) 0.9895(13) 0.075(10) Uani 0.24(3) 1 d D U P E 1
F13R F 0.6623(14) 0.1280(13) 0.9624(6) 0.063(5) Uani 0.76(3) 1 d D U P E 2
F14R F 0.5509(12) 0.235(2) 0.9507(6) 0.081(6) Uani 0.76(3) 1 d D U P E 2
F15R F 0.6125(16) 0.2375(15) 1.0001(5) 0.069(5) Uani 0.76(3) 1 d D U P E 2
F16A F 0.805(6) 0.559(6) 0.9982(6) 0.074(11) Uani 0.133(15) 1 d D U P F 1
F17A F 0.726(4) 0.624(5) 0.961(2) 0.074(11) Uani 0.133(15) 1 d D U P F 1
F18A F 0.891(4) 0.630(5) 0.952(2) 0.083(11) Uani 0.133(15) 1 d D U P F 1
F16R F 0.7301(11) 0.5939(11) 0.9812(4) 0.067(4) Uani 0.867(15) 1 d D U P F 2
F17R F 0.8138(13) 0.6317(10) 0.9363(4) 0.077(4) Uani 0.867(15) 1 d D U P F 2
F18R F 0.8946(13) 0.5756(13) 0.9776(4) 0.082(4) Uani 0.867(15) 1 d D U P F 2
F19A F 0.944(6) 0.581(6) 0.7729(9) 0.074(11) Uani 0.120(15) 1 d D U P G 1
F20A F 0.848(2) 0.617(6) 0.818(2) 0.075(11) Uani 0.120(15) 1 d D U P G 1
F21A F 0.981(6) 0.707(3) 0.802(2) 0.074(11) Uani 0.120(15) 1 d D U P G 1
F19R F 0.8656(12) 0.5736(12) 0.7949(5) 0.081(5) Uani 0.880(15) 1 d D U P G 2
F20R F 0.9171(13) 0.6720(12) 0.8309(4) 0.081(5) Uani 0.880(15) 1 d D U P G 2
F21R F 0.9964(9) 0.6668(12) 0.7827(4) 0.067(4) Uani 0.880(15) 1 d D U P G 2
F22A F 1.3438(11) 0.4125(18) 0.8380(4) 0.066(5) Uani 0.76(3) 1 d D U P H 1
F23A F 1.3297(15) 0.5132(11) 0.7939(6) 0.062(5) Uani 0.76(3) 1 d D U P H 1
F24A F 1.3089(14) 0.3473(13) 0.7916(6) 0.070(5) Uani 0.76(3) 1 d D U P H 1
F22R F 1.334(4) 0.359(4) 0.8290(14) 0.062(9) Uani 0.24(3) 1 d D U P H 2
F23R F 1.341(5) 0.511(4) 0.8093(17) 0.065(10) Uani 0.24(3) 1 d D U P H 2
F24R F 1.298(4) 0.385(5) 0.7782(14) 0.069(10) Uani 0.24(3) 1 d D U P H 2
B1B B 0.3210(9) 0.8788(10) 0.6146(3) 0.015(2) Uani 1 1 d . U . . .
C1B C 0.4147(8) 0.8372(9) 0.5874(3) 0.019(2) Uani 1 1 d . U . . .
C2B C 0.4099(9) 0.7404(10) 0.5758(3) 0.022(2) Uani 1 1 d . U . . .
H2B H 0.3559 0.6953 0.5851 0.026 Uiso 1 1 calc R U . . .
C3B C 0.4856(9) 0.7071(10) 0.5499(3) 0.024(2) Uani 1 1 d . U . . .
C4B C 0.5665(10) 0.7667(10) 0.5372(3) 0.026(2) Uani 1 1 d . U . . .
H4B H 0.6199 0.7415 0.5215 0.031 Uiso 1 1 calc R U . . .
C5B C 0.5689(8) 0.8699(9) 0.5484(3) 0.021(2) Uani 1 1 d . U . . .
C6B C 0.4946(8) 0.8986(9) 0.5728(3) 0.018(2) Uani 1 1 d . U . . .
H6B H 0.4980 0.9663 0.5805 0.022 Uiso 1 1 calc R U . . .
C7B C 0.4811(10) 0.6016(11) 0.5384(3) 0.030(3) Uani 1 1 d D U . . .
C9B C 0.3646(9) 0.9588(9) 0.6405(3) 0.022(2) Uani 1 1 d . U . . .
C10B C 0.4618(10) 0.9570(11) 0.6513(3) 0.027(3) Uani 1 1 d . U . . .
H10B H 0.5108 0.9111 0.6410 0.033 Uiso 1 1 calc R U . . .
C11B C 0.4922(9) 1.0189(10) 0.6766(4) 0.027(3) Uani 1 1 d . U . . .
C12B C 0.4267(11) 1.0889(10) 0.6920(4) 0.031(3) Uani 1 1 d . U . . .
H12B H 0.4481 1.1332 0.7085 0.037 Uiso 1 1 calc R U . . .
C13B C 0.3291(10) 1.0917(11) 0.6823(4) 0.031(3) Uani 1 1 d . U . . .
C14B C 0.2960(8) 1.0311(9) 0.6579(3) 0.021(2) Uani 1 1 d . U . . .
H14B H 0.2271 1.0367 0.6523 0.025 Uiso 1 1 calc R U . . .
C15B C 0.5994(10) 1.0133(9) 0.6862(3) 0.036(3) Uani 1 1 d D U . . .
C16B C 0.2505(11) 1.1684(11) 0.6987(4) 0.039(3) Uani 1 1 d D U . . .
C17B C 0.2436(8) 0.9334(8) 0.5884(3) 0.016(2) Uani 1 1 d . U . . .
C18B C 0.2532(8) 1.0383(8) 0.5775(3) 0.015(2) Uani 1 1 d . U . . .
H18B H 0.3015 1.0803 0.5870 0.018 Uiso 1 1 calc R U . . .
C19B C 0.1932(9) 1.0803(9) 0.5532(3) 0.020(2) Uani 1 1 d . U . . .
C20B C 0.1176(11) 1.0232(12) 0.5398(4) 0.035(3) Uani 1 1 d . U . . .
H20B H 0.0735 1.0537 0.5243 0.042 Uiso 1 1 calc R U . . .
C21B C 0.1097(9) 0.9213(9) 0.5499(3) 0.022(2) Uani 1 1 d . U . . .
C22B C 0.1707(9) 0.8753(10) 0.5743(3) 0.023(2) Uani 1 1 d . U . . .
H22B H 0.1620 0.8047 0.5810 0.028 Uiso 1 1 calc R U . . .
C23B C 0.2100(8) 1.1892(9) 0.5416(3) 0.028(3) Uani 1 1 d D U . . .
C24B C 0.0338(9) 0.8574(10) 0.5347(3) 0.036(3) Uani 1 1 d D U . . .
C25B C 0.2622(8) 0.7919(9) 0.6404(3) 0.020(2) Uani 1 1 d . U . . .
C26B C 0.1579(9) 0.7947(11) 0.6516(3) 0.026(3) Uani 1 1 d . U . . .
H26B H 0.1172 0.8481 0.6427 0.032 Uiso 1 1 calc R U . . .
C27B C 0.1102(9) 0.7207(10) 0.6757(3) 0.026(2) Uani 1 1 d . U . . .
C28B C 0.1672(10) 0.6396(11) 0.6886(3) 0.028(3) Uani 1 1 d . U . . .
H28B H 0.1354 0.5889 0.7045 0.034 Uiso 1 1 calc R U . . .
C29B C 0.2701(10) 0.6349(10) 0.6777(3) 0.025(3) Uani 1 1 d . U . . .
C30B C 0.3171(9) 0.7119(9) 0.6532(3) 0.022(2) Uani 1 1 d . U . . .
H30B H 0.3884 0.7069 0.6457 0.026 Uiso 1 1 calc R U . . .
C31B C -0.0012(9) 0.7311(9) 0.6866(3) 0.036(3) Uani 1 1 d D U . . .
C32B C 0.3362(11) 0.5518(11) 0.6905(4) 0.036(3) Uani 1 1 d D U . . .
F1B F 0.3848(14) 0.578(2) 0.5293(8) 0.037(5) Uani 0.52(4) 1 d D U P I 1
F2B F 0.544(2) 0.584(2) 0.5090(6) 0.048(5) Uani 0.52(4) 1 d D U P I 1
F3B F 0.489(2) 0.5256(13) 0.5640(4) 0.033(4) Uani 0.52(4) 1 d D U P I 1
F1B' F 0.4032(18) 0.5902(17) 0.5166(8) 0.031(5) Uani 0.48(4) 1 d D U P I 2
F2B' F 0.5669(15) 0.5696(19) 0.5198(7) 0.033(5) Uani 0.48(4) 1 d D U P I 2
F3B' F 0.448(2) 0.5264(15) 0.5631(5) 0.033(4) Uani 0.48(4) 1 d D U P I 2
C8B C 0.6560(10) 0.9379(10) 0.5328(3) 0.032(3) Uani 1 1 d D U . . .
F4B F 0.681(3) 0.925(3) 0.4981(5) 0.032(5) Uani 0.50(3) 1 d D U P J 1
F5B F 0.7429(14) 0.917(2) 0.5486(6) 0.044(5) Uani 0.50(3) 1 d D U P J 1
F6B F 0.636(2) 1.0419(14) 0.5340(8) 0.031(5) Uani 0.50(3) 1 d D U P J 1
F4Y F 0.701(3) 0.919(3) 0.5048(7) 0.040(5) Uani 0.50(3) 1 d D U P J 2
F5Y F 0.7220(16) 0.9522(19) 0.5567(6) 0.042(5) Uani 0.50(3) 1 d D U P J 2
F6Y F 0.609(2) 1.0382(17) 0.5283(8) 0.032(5) Uani 0.50(3) 1 d D U P J 2
F7B F 0.6479(14) 0.9217(11) 0.6802(6) 0.041(4) Uani 0.50(3) 1 d D U P J 1
F8B F 0.6665(13) 1.0791(18) 0.6661(5) 0.046(5) Uani 0.50(3) 1 d D U P J 1
F9B F 0.610(2) 1.036(2) 0.7197(4) 0.039(5) Uani 0.50(3) 1 d D U P J 1
F7B' F 0.6194(15) 0.9086(14) 0.6959(6) 0.035(4) Uani 0.50(3) 1 d D U P J 2
F8B' F 0.6739(14) 1.024(2) 0.6600(5) 0.045(5) Uani 0.50(3) 1 d D U P J 2
F9B' F 0.622(2) 1.0606(17) 0.7117(7) 0.037(5) Uani 0.50(3) 1 d D U P J 2
F10B F 0.220(3) 1.234(2) 0.6728(6) 0.046(6) Uani 0.38(4) 1 d D U P K 1
F11B F 0.289(3) 1.235(3) 0.7203(9) 0.064(7) Uani 0.38(4) 1 d D U P K 1
F12B F 0.159(2) 1.124(3) 0.7126(10) 0.053(7) Uani 0.38(4) 1 d D U P K 1
F10U F 0.260(2) 1.2533(14) 0.6792(6) 0.058(5) Uani 0.62(4) 1 d D U P K 2
F11U F 0.2772(14) 1.1886(19) 0.7303(5) 0.052(5) Uani 0.62(4) 1 d D U P K 2
F12U F 0.1587(14) 1.1340(18) 0.7009(6) 0.043(4) Uani 0.62(4) 1 d D U P K 2
F13B F 0.171(2) 1.2544(16) 0.5666(5) 0.036(4) Uani 0.40(2) 1 d D U P L 1
F14B F 0.168(2) 1.220(2) 0.5111(5) 0.036(4) Uani 0.40(2) 1 d D U P L 1
F15B F 0.3102(12) 1.218(2) 0.5331(7) 0.035(4) Uani 0.40(2) 1 d D U P L 1
F13U F 0.1398(12) 1.2295(13) 0.5212(5) 0.035(3) Uani 0.60(2) 1 d D U P L 1
F14U F 0.3050(11) 1.2041(13) 0.5205(5) 0.035(3) Uani 0.60(2) 1 d D U P L 1
F15U F 0.2178(14) 1.2510(11) 0.5663(4) 0.031(3) Uani 0.60(2) 1 d D U P L 1
F16B F 0.0251(13) 0.8836(12) 0.5004(4) 0.031(3) Uani 0.64(3) 1 d D U P M 1
F17B F -0.0641(10) 0.8693(16) 0.5497(5) 0.050(4) Uani 0.64(3) 1 d D U P M 1
F18B F 0.0534(16) 0.7537(11) 0.5366(6) 0.040(4) Uani 0.64(3) 1 d D U P M 1
F16U F -0.008(3) 0.888(2) 0.5133(10) 0.042(6) Uani 0.36(3) 1 d . U P M 2
F17U F -0.044(2) 0.832(3) 0.5612(7) 0.036(5) Uani 0.36(3) 1 d . U P M 2
F18U F 0.077(3) 0.765(2) 0.5267(8) 0.027(6) Uani 0.36(3) 1 d . U P M 2
F19B F -0.0189(15) 0.8007(13) 0.7118(5) 0.053(4) Uani 0.67(3) 1 d D U P N 1
F20B F -0.0599(10) 0.7708(19) 0.6620(4) 0.056(5) Uani 0.67(3) 1 d D U P N 1
F21B F -0.0432(11) 0.6436(11) 0.7021(6) 0.043(4) Uani 0.67(3) 1 d D U P N 1
F19U F -0.025(3) 0.818(2) 0.6953(12) 0.058(8) Uani 0.33(3) 1 d D U P N 2
F20U F -0.049(2) 0.708(3) 0.6608(8) 0.058(7) Uani 0.33(3) 1 d D U P N 2
F21U F -0.026(3) 0.670(3) 0.7148(9) 0.050(7) Uani 0.33(3) 1 d D U P N 2
F22B F 0.274(3) 0.479(3) 0.7087(12) 0.058(8) Uani 0.38(5) 1 d D U P O 1
F23B F 0.399(3) 0.504(3) 0.6654(8) 0.074(9) Uani 0.38(5) 1 d D U P O 1
F24B F 0.404(3) 0.585(2) 0.7129(8) 0.048(7) Uani 0.38(5) 1 d D U P O 1
F22U F 0.2859(18) 0.503(2) 0.7201(7) 0.054(6) Uani 0.62(5) 1 d D U P O 2
F23U F 0.352(3) 0.4840(18) 0.6672(6) 0.069(6) Uani 0.62(5) 1 d D U P O 2
F24U F 0.4246(15) 0.5864(18) 0.6985(9) 0.062(6) Uani 0.62(5) 1 d D U P O 2
B1C B 0.8924(9) 0.4294(10) 0.3848(3) 0.015(2) Uani 1 1 d . U . . .
C1C C 0.8136(8) 0.4800(9) 0.3584(3) 0.017(2) Uani 1 1 d . U . . .
C2C C 0.8236(9) 0.5825(9) 0.3470(3) 0.019(2) Uani 1 1 d . U . . .
H2C H 0.8736 0.6242 0.3557 0.023 Uiso 1 1 calc R U . . .
C3C C 0.7603(8) 0.6261(10) 0.3224(3) 0.023(2) Uani 1 1 d . U . . .
C4C C 0.6856(9) 0.5679(9) 0.3100(3) 0.022(2) Uani 1 1 d . U . . .
H4C H 0.6404 0.5972 0.2946 0.026 Uiso 1 1 calc R U . . .
C5C C 0.6783(8) 0.4650(10) 0.3206(3) 0.024(2) Uani 1 1 d . U . . .
C6C C 0.7413(9) 0.4216(9) 0.3445(3) 0.022(2) Uani 1 1 d . U . . .
H6C H 0.7342 0.3509 0.3512 0.027 Uiso 1 1 calc R U . . .
C8C C 0.6002(9) 0.3941(10) 0.3062(3) 0.034(3) Uani 1 1 d D U . . .
C9C C 0.8363(7) 0.3380(8) 0.4104(3) 0.0121(18) Uani 1 1 d . U . . .
C10C C 0.7303(8) 0.3440(9) 0.4237(3) 0.016(2) Uani 1 1 d . U . . .
H10C H 0.6893 0.3984 0.4156 0.019 Uiso 1 1 calc R U . . .
C11C C 0.6858(8) 0.2709(9) 0.4483(3) 0.017(2) Uani 1 1 d . U . . .
C12C C 0.7423(9) 0.1962(10) 0.4637(3) 0.022(2) Uani 1 1 d . U . . .
H12C H 0.7130 0.1517 0.4821 0.027 Uiso 1 1 calc R U . . .
C13C C 0.8476(8) 0.1900(9) 0.4502(3) 0.020(2) Uani 1 1 d . U . . .
C14C C 0.8909(9) 0.2597(9) 0.4263(3) 0.021(2) Uani 1 1 d . U . . .
H14C H 0.9629 0.2553 0.4199 0.025 Uiso 1 1 calc R U . . .
C15C C 0.5721(8) 0.2870(9) 0.4616(3) 0.021(2) Uani 1 1 d D U . . .
C16C C 0.9118(8) 0.1057(8) 0.4645(3) 0.025(2) Uani 1 1 d D U . . .
C17C C 0.9842(7) 0.3807(8) 0.3575(3) 0.0135(19) Uani 1 1 d . U . . .
C18C C 0.9858(9) 0.2776(9) 0.3461(3) 0.020(2) Uani 1 1 d . U . . .
H18C H 0.9337 0.2310 0.3558 0.025 Uiso 1 1 calc R U . . .
C19C C 1.0566(9) 0.2452(9) 0.3226(3) 0.022(2) Uani 1 1 d . U . . .
C20C C 1.1379(9) 0.3038(10) 0.3069(3) 0.024(2) Uani 1 1 d . U . . .
H20C H 1.1894 0.2770 0.2908 0.029 Uiso 1 1 calc R U . . .
C21C C 1.1386(9) 0.4094(10) 0.3167(3) 0.026(3) Uani 1 1 d . U . . .
C22C C 1.0659(9) 0.4408(11) 0.3414(3) 0.025(2) Uani 1 1 d . U . . .
H22C H 1.0709 0.5093 0.3482 0.030 Uiso 1 1 calc R U . . .
C24C C 1.2197(9) 0.4802(10) 0.3004(3) 0.033(3) Uani 1 1 d D U . . .
C25C C 0.9347(8) 0.5092(8) 0.4098(3) 0.0140(18) Uani 1 1 d . U . . .
C26C C 1.0332(8) 0.5031(9) 0.4206(3) 0.0172(19) Uani 1 1 d . U . . .
H26C H 1.0802 0.4545 0.4108 0.021 Uiso 1 1 calc R U . . .
C27C C 1.0647(8) 0.5663(9) 0.4454(3) 0.021(2) Uani 1 1 d . U . . .
C28C C 0.9978(9) 0.6435(10) 0.4596(3) 0.023(2) Uani 1 1 d . U . . .
H28C H 1.0194 0.6895 0.4756 0.028 Uiso 1 1 calc R U . . .
C29C C 0.8996(8) 0.6480(9) 0.4488(3) 0.020(2) Uani 1 1 d . U . . .
C30C C 0.8694(8) 0.5823(8) 0.4250(3) 0.0170(19) Uani 1 1 d . U . . .
H30C H 0.8012 0.5873 0.4187 0.020 Uiso 1 1 calc R U . . .
C31C C 1.1710(8) 0.5494(9) 0.4574(3) 0.025(2) Uani 1 1 d D U . . .
C32C C 0.8296(9) 0.7271(10) 0.4633(3) 0.027(3) Uani 1 1 d D U . . .
C7C C 0.7786(8) 0.7347(9) 0.3111(3) 0.028(3) Uani 1 1 d D U . . .
F1C F 0.8606(11) 0.7453(13) 0.2855(5) 0.045(4) Uani 0.61(3) 1 d D U P P 1
F2C F 0.7941(19) 0.7988(13) 0.3374(4) 0.056(5) Uani 0.61(3) 1 d D U P P 1
F3C F 0.6991(12) 0.7771(15) 0.2948(5) 0.043(4) Uani 0.61(3) 1 d D U P P 1
F1C' F 0.8661(18) 0.7623(19) 0.3024(9) 0.047(6) Uani 0.39(3) 1 d D U P P 2
F2C' F 0.734(3) 0.799(2) 0.3382(7) 0.060(6) Uani 0.39(3) 1 d D U P P 2
F3C' F 0.721(2) 0.760(2) 0.2834(7) 0.043(4) Uani 0.39(3) 1 d D U P P 2
F4C F 0.6486(15) 0.3156(16) 0.2892(7) 0.039(5) Uani 0.50(4) 1 d D U P Q 1
F5C F 0.5343(18) 0.4504(17) 0.2879(8) 0.042(5) Uani 0.50(4) 1 d D U P Q 1
F6C F 0.541(2) 0.341(2) 0.3329(5) 0.048(5) Uani 0.50(4) 1 d D U P Q 1
F4C' F 0.627(2) 0.3056(16) 0.3031(8) 0.044(5) Uani 0.50(4) 1 d D U P Q 2
F5C' F 0.567(2) 0.4433(18) 0.2775(6) 0.043(6) Uani 0.50(4) 1 d D U P Q 2
F6C' F 0.5183(18) 0.380(3) 0.3324(6) 0.046(5) Uani 0.50(4) 1 d D U P Q 2
F7C F 0.550(2) 0.355(3) 0.4874(9) 0.048(7) Uani 0.37(4) 1 d D U P R 1
F8C F 0.512(2) 0.315(3) 0.4354(7) 0.034(6) Uani 0.37(4) 1 d D U P R 1
F9C F 0.532(2) 0.1924(15) 0.4742(9) 0.032(6) Uani 0.37(4) 1 d D U P R 1
F7C' F 0.5505(12) 0.3787(13) 0.4737(6) 0.037(4) Uani 0.63(4) 1 d D U P R 2
F8C' F 0.5151(13) 0.275(2) 0.4348(4) 0.036(4) Uani 0.63(4) 1 d D U P R 2
F9C' F 0.5389(14) 0.2131(16) 0.4857(6) 0.036(4) Uani 0.63(4) 1 d D U P R 2
F10C F 0.9410(18) 0.0360(14) 0.4397(4) 0.036(4) Uani 0.63(5) 1 d D U P S 1
F11C F 0.8652(14) 0.0611(16) 0.4940(5) 0.033(4) Uani 0.63(5) 1 d D U P S 1
F12C F 1.0024(14) 0.1458(16) 0.4735(7) 0.028(4) Uani 0.63(5) 1 d D U P S 1
F10X F 0.904(4) 0.023(2) 0.4455(9) 0.043(7) Uani 0.37(5) 1 d D U P S 2
F11X F 0.880(3) 0.087(3) 0.4993(7) 0.037(6) Uani 0.37(5) 1 d D U P S 2
F12X F 1.011(2) 0.127(3) 0.4636(9) 0.024(6) Uani 0.37(5) 1 d D U P S 2
C23C C 1.0541(9) 0.1332(10) 0.3115(3) 0.034(3) Uani 1 1 d D U . . .
F13C F 0.9546(11) 0.1025(16) 0.3120(6) 0.043(4) Uani 0.5 1 d D U P T 1
F14C F 1.1065(14) 0.0693(12) 0.3332(4) 0.041(3) Uani 0.5 1 d D U P T 1
F15C F 1.1021(15) 0.1194(18) 0.2788(4) 0.035(4) Uani 0.5 1 d D U P T 1
F13X F 0.9561(15) 0.1263(16) 0.2959(5) 0.048(4) Uani 0.5 1 d D U P T 2
F14X F 1.0416(18) 0.0689(15) 0.3399(5) 0.056(4) Uani 0.5 1 d D U P T 2
F15X F 1.1187(17) 0.105(2) 0.2892(6) 0.053(5) Uani 0.5 1 d D U P T 2
F16C F 1.2906(18) 0.4321(17) 0.2786(6) 0.051(6) Uani 0.44(3) 1 d D U P U 1
F17C F 1.280(2) 0.517(2) 0.3248(5) 0.045(5) Uani 0.44(3) 1 d D U P U 1
F18C F 1.174(2) 0.559(2) 0.2829(8) 0.056(6) Uani 0.44(3) 1 d D U P U 1
F16X F 1.2534(17) 0.4518(15) 0.2686(5) 0.047(5) Uani 0.56(3) 1 d D U P U 2
F17X F 1.3059(15) 0.473(2) 0.3173(6) 0.063(5) Uani 0.56(3) 1 d D U P U 2
F18X F 1.1880(12) 0.5760(11) 0.2965(6) 0.034(4) Uani 0.56(3) 1 d D U P U 2
F19C F 1.165(3) 0.473(2) 0.4834(8) 0.033(6) Uani 0.30(3) 1 d D U P V 1
F20C F 1.2464(19) 0.522(3) 0.4325(6) 0.038(7) Uani 0.30(3) 1 d D U P V 1
F21C F 1.203(2) 0.6376(17) 0.4709(9) 0.027(6) Uani 0.30(3) 1 d D U P V 1
F19X F 1.1846(12) 0.4539(10) 0.4697(6) 0.036(4) Uani 0.70(3) 1 d D U P V 2
F20X F 1.2416(10) 0.5708(17) 0.4303(4) 0.042(4) Uani 0.70(3) 1 d D U P V 2
F21X F 1.1871(11) 0.6147(12) 0.4818(5) 0.031(3) Uani 0.70(3) 1 d D U P V 2
F22C F 0.829(2) 0.8154(17) 0.4424(7) 0.050(6) Uani 0.42(4) 1 d D U P W 1
F23C F 0.847(2) 0.756(2) 0.4955(5) 0.035(6) Uani 0.42(4) 1 d D U P W 1
F24C F 0.7274(11) 0.6925(16) 0.4672(6) 0.020(4) Uani 0.42(4) 1 d D U P W 1
F22X F 0.8623(14) 0.8267(12) 0.4531(5) 0.040(4) Uani 0.58(4) 1 d D U P W 2
F23X F 0.8290(13) 0.7303(13) 0.4988(3) 0.021(3) Uani 0.58(4) 1 d D U P W 2
F24X F 0.7350(12) 0.7177(15) 0.4561(6) 0.033(4) Uani 0.58(4) 1 d D U P W 2
B1D B 0.4091(15) 0.7397(15) 0.1164(5) 0.043(4) Uani 1 1 d . U . . .
C1D C 0.4903(12) 0.6827(12) 0.1409(4) 0.039(3) Uani 1 1 d . U . . .
C2D C 0.5654(11) 0.7402(13) 0.1548(4) 0.042(3) Uani 1 1 d . U . . .
H2D H 0.5713 0.8111 0.1482 0.050 Uiso 1 1 calc R U . . .
C3D C 0.6319(12) 0.7001(14) 0.1777(4) 0.046(4) Uani 1 1 d . U . . .
C4D C 0.6192(13) 0.5963(16) 0.1888(5) 0.055(4) Uani 1 1 d . U . . .
H4D H 0.6609 0.5661 0.2051 0.066 Uiso 1 1 calc R U . . .
C5D C 0.5457(13) 0.5400(13) 0.1757(4) 0.044(4) Uani 1 1 d . U . . .
C6D C 0.4834(13) 0.5793(13) 0.1541(4) 0.045(4) Uani 1 1 d . U . . .
H6D H 0.4315 0.5366 0.1469 0.054 Uiso 1 1 calc R U . . .
C7D C 0.7112(14) 0.7593(15) 0.1887(5) 0.053(4) Uani 1 1 d . U . . .
C8D C 0.5354(15) 0.4255(17) 0.1890(6) 0.064(5) Uani 1 1 d . U . . .
C9D C 0.3631(13) 0.6512(14) 0.0901(4) 0.046(4) Uani 1 1 d . U . . .
C10D C 0.4281(13) 0.5755(14) 0.0757(4) 0.046(4) Uani 1 1 d . U . . .
H10D H 0.4945 0.5667 0.0833 0.055 Uiso 1 1 calc R U . . .
C11D C 0.3972(13) 0.5131(14) 0.0507(5) 0.048(4) Uani 1 1 d . U . . .
C12D C 0.2994(14) 0.5229(14) 0.0394(5) 0.051(4) Uani 1 1 d . U . . .
H12D H 0.2780 0.4808 0.0222 0.061 Uiso 1 1 calc R U . . .
C13D C 0.2358(13) 0.5953(13) 0.0540(4) 0.045(4) Uani 1 1 d . U . . .
C14D C 0.2652(13) 0.6592(14) 0.0777(4) 0.046(4) Uani 1 1 d . U . . .
H14D H 0.2189 0.7104 0.0861 0.055 Uiso 1 1 calc R U . . .
C15D C 0.4699(16) 0.4313(16) 0.0355(5) 0.059(5) Uani 1 1 d D U . . .
C17D C 0.3190(12) 0.7843(13) 0.1414(4) 0.044(4) Uani 1 1 d . U . . .
C18D C 0.2413(11) 0.7172(12) 0.1588(4) 0.037(3) Uani 1 1 d . U . . .
H18D H 0.2393 0.6467 0.1540 0.044 Uiso 1 1 calc R U . . .
C19D C 0.1673(11) 0.7594(14) 0.1836(4) 0.040(4) Uani 1 1 d . U . . .
C20D C 0.1722(11) 0.8542(12) 0.1931(4) 0.041(3) Uani 1 1 d . U . . .
H20D H 0.1236 0.8762 0.2111 0.049 Uiso 1 1 calc R U . . .
C21D C 0.2466(12) 0.9238(14) 0.1777(4) 0.045(4) Uani 1 1 d . U . . .
C22D C 0.3213(11) 0.8810(13) 0.1511(4) 0.038(3) Uani 1 1 d . U . . .
H22D H 0.3743 0.9249 0.1403 0.046 Uiso 1 1 calc R U . . .
C24D C 0.2530(13) 1.0281(13) 0.1859(4) 0.051(4) Uani 1 1 d D U . . .
C25D C 0.4666(14) 0.8212(14) 0.0873(4) 0.047(4) Uani 1 1 d . U . . .
C26D C 0.4062(13) 0.8977(13) 0.0736(4) 0.042(4) Uani 1 1 d . U . . .
H26D H 0.3354 0.9025 0.0817 0.051 Uiso 1 1 calc R U . . .
C27D C 0.4517(14) 0.9695(14) 0.0472(5) 0.050(4) Uani 1 1 d . U . . .
C28D C 0.5528(14) 0.9675(14) 0.0377(4) 0.049(4) Uani 1 1 d . U . . .
H28D H 0.5851 1.0221 0.0236 0.059 Uiso 1 1 calc R U . . .
C29D C 0.6120(14) 0.8828(15) 0.0489(5) 0.051(4) Uani 1 1 d . U . . .
C30D C 0.5658(14) 0.8191(14) 0.0755(5) 0.047(4) Uani 1 1 d . U . . .
H30D H 0.6081 0.7703 0.0860 0.057 Uiso 1 1 calc R U . . .
C31D C 0.3836(14) 1.0477(14) 0.0349(5) 0.066(5) Uani 1 1 d D U . . .
C32D C 0.7194(14) 0.8849(16) 0.0392(5) 0.060(5) Uani 1 1 d D U . . .
F1D F 0.6652(12) 0.8453(13) 0.2071(5) 0.106(5) Uani 1 1 d . U . . .
F2D F 0.7789(13) 0.7958(18) 0.1685(5) 0.135(7) Uani 1 1 d . U . . .
F3D F 0.7557(12) 0.7271(11) 0.2155(5) 0.103(5) Uani 1 1 d . U . . .
F4D F 0.6075(8) 0.3879(9) 0.2023(4) 0.080(4) Uani 1 1 d . U . . .
F5D F 0.5052(14) 0.3698(10) 0.1652(4) 0.093(5) Uani 1 1 d . U . . .
F6D F 0.4479(11) 0.4142(12) 0.2104(4) 0.097(5) Uani 1 1 d . U . . .
F7D F 0.547(6) 0.496(6) 0.020(2) 0.081(12) Uani 0.090(14) 1 d D U P X 1
F8D F 0.528(7) 0.404(8) 0.0624(18) 0.080(11) Uani 0.090(14) 1 d D U P X 1
F9D F 0.505(7) 0.349(5) 0.017(2) 0.086(10) Uani 0.090(14) 1 d D U P X 1
F7D' F 0.5673(10) 0.4484(13) 0.0389(5) 0.079(4) Uani 0.910(14) 1 d D U P X 2
F8D' F 0.4469(12) 0.3420(9) 0.0491(4) 0.078(4) Uani 0.910(14) 1 d D U P X 2
F9D' F 0.4610(12) 0.4237(13) 0.0025(4) 0.090(5) Uani 0.910(14) 1 d D U P X 2
C16D C 0.1356(12) 0.6022(11) 0.0427(4) 0.067(4) Uani 1 1 d D U . . .
F10D F 0.1025(14) 0.5324(14) 0.0212(5) 0.075(4) Uani 0.76(2) 1 d D U P Y 1
F11D F 0.0551(10) 0.6143(17) 0.0682(4) 0.070(4) Uani 0.76(2) 1 d D U P Y 1
F12D F 0.1214(13) 0.6953(12) 0.0256(5) 0.071(4) Uani 0.76(2) 1 d D U P Y 1
F10W F 0.106(4) 0.584(5) 0.0104(8) 0.071(7) Uani 0.24(2) 1 d D U P Y 2
F11W F 0.061(3) 0.548(4) 0.0641(11) 0.066(7) Uani 0.24(2) 1 d D U P Y 2
F12W F 0.083(4) 0.694(3) 0.0445(15) 0.069(7) Uani 0.24(2) 1 d D U P Y 2
C23D C 0.0863(14) 0.6909(15) 0.2002(5) 0.059(4) Uani 1 1 d D U . . .
F13D F 0.082(3) 0.590(2) 0.1923(12) 0.068(7) Uani 0.27(2) 1 d D U P Z 1
F14D F -0.0138(19) 0.719(3) 0.1958(12) 0.071(7) Uani 0.27(2) 1 d D U P Z 1
F15D F 0.080(4) 0.694(4) 0.2361(6) 0.064(7) Uani 0.27(2) 1 d D U P Z 1
F13W F 0.1226(13) 0.5925(12) 0.2067(5) 0.061(4) Uani 0.73(2) 1 d D U P Z 2
F14W F 0.0165(13) 0.6698(16) 0.1787(5) 0.075(5) Uani 0.73(2) 1 d D U P Z 2
F15W F 0.0350(16) 0.7150(15) 0.2295(6) 0.073(5) Uani 0.73(2) 1 d D U P Z 2
F16D F 0.235(4) 1.074(4) 0.2169(7) 0.079(10) Uani 0.22(3) 1 d D U P A 1
F17D F 0.182(3) 1.089(4) 0.1702(13) 0.061(10) Uani 0.22(3) 1 d D U P A 1
F18D F 0.335(2) 1.090(3) 0.1740(12) 0.047(8) Uani 0.22(3) 1 d D U P A 1
F16W F 0.1965(11) 1.0466(12) 0.2162(3) 0.050(4) Uani 0.78(3) 1 d D U P A 2
F17W F 0.2188(17) 1.0927(13) 0.1633(4) 0.068(4) Uani 0.78(3) 1 d D U P A 2
F18W F 0.3444(10) 1.0597(14) 0.1908(5) 0.061(5) Uani 0.78(3) 1 d D U P A 2
F19D F 0.292(2) 1.014(3) 0.0245(9) 0.056(7) Uani 0.53(4) 1 d D U P B 1
F20D F 0.349(2) 1.116(2) 0.0597(7) 0.066(6) Uani 0.53(4) 1 d D U P B 1
F21D F 0.4255(17) 1.118(2) 0.0107(7) 0.051(5) Uani 0.53(4) 1 d D U P B 1
F19M F 0.287(3) 1.019(4) 0.0333(11) 0.063(8) Uani 0.47(4) 1 d D U P B 2
F20M F 0.386(3) 1.135(2) 0.0478(9) 0.062(6) Uani 0.47(4) 1 d D U P B 2
F21M F 0.4185(18) 1.083(2) -0.0002(7) 0.045(6) Uani 0.47(4) 1 d D U P B 2
F22D F 0.747(4) 0.915(4) 0.0049(7) 0.053(9) Uani 0.19(2) 1 d D U P C 1
F23D F 0.810(3) 0.921(4) 0.0497(13) 0.080(10) Uani 0.19(2) 1 d D U P C 1
F24D F 0.757(4) 0.7868(19) 0.0353(14) 0.062(10) Uani 0.19(2) 1 d D U P C 1
F22M F 0.7575(12) 0.9527(14) 0.0168(5) 0.073(4) Uani 0.81(2) 1 d D U P C 2
F23M F 0.7818(12) 0.8722(14) 0.0634(4) 0.072(4) Uani 0.81(2) 1 d D U P C 2
F24M F 0.7361(12) 0.7950(12) 0.0207(4) 0.063(4) Uani 0.81(2) 1 d D U P C 2
Cs1E Cs 0.47276(6) 0.79443(7) 0.86200(2) 0.0449(2) Uani 1 1 d D U . . .
O2E O 0.6291(11) 0.7543(10) 0.7988(4) 0.060(3) Uani 1 1 d . U . . .
O3E O 0.3678(11) 0.8512(11) 0.7943(3) 0.060(3) Uani 1 1 d . U . . .
O7E O 0.6838(11) 0.8948(13) 0.8757(4) 0.066(4) Uani 1 1 d . U . . .
O1E O 0.579(3) 0.6029(17) 0.8848(8) 0.065(5) Uani 0.45 1 d D U P D 1
C1E C 0.667(3) 0.559(2) 0.8624(12) 0.064(6) Uani 0.45 1 d D U P D 1
H1E1 H 0.7333 0.5763 0.8709 0.077 Uiso 0.45 1 calc R U P D 1
H1E2 H 0.6677 0.5866 0.8383 0.077 Uiso 0.45 1 calc R U P D 1
C2E C 0.653(3) 0.441(2) 0.8638(9) 0.065(5) Uani 0.45 1 d D U P D 1
H2E1 H 0.7154 0.4070 0.8709 0.078 Uiso 0.45 1 calc R U P D 1
H2E2 H 0.6404 0.4183 0.8408 0.078 Uiso 0.45 1 calc R U P D 1
C3E C 0.559(3) 0.4150(19) 0.8904(10) 0.066(5) Uani 0.45 1 d D U P D 1
H3E1 H 0.5780 0.3622 0.9077 0.079 Uiso 0.45 1 calc R U P D 1
H3E2 H 0.5017 0.3886 0.8787 0.079 Uiso 0.45 1 calc R U P D 1
C4E C 0.528(3) 0.516(2) 0.9080(8) 0.065(5) Uani 0.45 1 d D U P D 1
H4E1 H 0.4523 0.5242 0.9104 0.078 Uiso 0.45 1 calc R U P D 1
H4E2 H 0.5522 0.5165 0.9313 0.078 Uiso 0.45 1 calc R U P D 1
O1E' O 0.567(2) 0.5773(19) 0.8946(7) 0.079(5) Uani 0.55 1 d D U P D 2
C1E' C 0.651(3) 0.576(2) 0.8651(10) 0.077(6) Uani 0.55 1 d D U P D 2
H1E3 H 0.7197 0.5749 0.8740 0.092 Uiso 0.55 1 calc R U P D 2
H1E4 H 0.6475 0.6380 0.8496 0.092 Uiso 0.55 1 calc R U P D 2
C2E' C 0.635(3) 0.478(2) 0.8454(7) 0.075(6) Uani 0.55 1 d D U P D 2
H2E3 H 0.5996 0.4950 0.8246 0.090 Uiso 0.55 1 calc R U P D 2
H2E4 H 0.7021 0.4463 0.8381 0.090 Uiso 0.55 1 calc R U P D 2
C3E' C 0.569(3) 0.4048(18) 0.8707(9) 0.075(5) Uani 0.55 1 d D U P D 2
H3E3 H 0.6115 0.3493 0.8798 0.090 Uiso 0.55 1 calc R U P D 2
H3E4 H 0.5136 0.3737 0.8590 0.090 Uiso 0.55 1 calc R U P D 2
C4E' C 0.521(3) 0.471(2) 0.9006(8) 0.077(6) Uani 0.55 1 d D U P D 2
H4E3 H 0.4457 0.4734 0.9008 0.092 Uiso 0.55 1 calc R U P D 2
H4E4 H 0.5381 0.4403 0.9231 0.092 Uiso 0.55 1 calc R U P D 2
C5E C 0.6660(14) 0.8547(15) 0.7864(5) 0.052(4) Uani 1 1 d . U . . .
H5E1 H 0.6852 0.8954 0.8055 0.062 Uiso 1 1 calc R U . . .
H5E2 H 0.6139 0.8925 0.7741 0.062 Uiso 1 1 calc R U . . .
C6E C 0.7594(14) 0.8298(15) 0.7619(5) 0.051(4) Uani 1 1 d . U . . .
H6E1 H 0.7761 0.8872 0.7447 0.061 Uiso 1 1 calc R U . . .
H6E2 H 0.8199 0.8159 0.7748 0.061 Uiso 1 1 calc R U . . .
C7E C 0.7297(13) 0.7383(13) 0.7451(4) 0.043(3) Uani 1 1 d . U . . .
H7E1 H 0.7875 0.6894 0.7423 0.051 Uiso 1 1 calc R U . . .
H7E2 H 0.7061 0.7563 0.7223 0.051 Uiso 1 1 calc R U . . .
C8E C 0.6359(16) 0.6913(19) 0.7720(6) 0.067(5) Uani 1 1 d . U . . .
H8E1 H 0.5708 0.6911 0.7611 0.081 Uiso 1 1 calc R U . . .
H8E2 H 0.6513 0.6203 0.7799 0.081 Uiso 1 1 calc R U . . .
C9E C 0.3319(15) 0.7518(14) 0.7864(5) 0.054(3) Uani 1 1 d . U . . .
H9E1 H 0.3030 0.7132 0.8077 0.065 Uiso 1 1 calc R U . . .
H9E2 H 0.3890 0.7117 0.7750 0.065 Uiso 1 1 calc R U . . .
C10E C 0.2507(15) 0.7716(15) 0.7625(5) 0.054(3) Uani 1 1 d . U . . .
H10E H 0.2422 0.7127 0.7480 0.065 Uiso 1 1 calc R U . . .
H10F H 0.1837 0.7873 0.7754 0.065 Uiso 1 1 calc R U . . .
C11E C 0.2928(16) 0.8600(15) 0.7420(5) 0.054(3) Uani 1 1 d . U . . .
H11A H 0.2365 0.9036 0.7345 0.065 Uiso 1 1 calc R U . . .
H11B H 0.3355 0.8379 0.7213 0.065 Uiso 1 1 calc R U . . .
C12E C 0.3589(15) 0.9203(14) 0.7647(5) 0.053(3) Uani 1 1 d . U . . .
H12E H 0.4274 0.9368 0.7524 0.063 Uiso 1 1 calc R U . . .
H12F H 0.3247 0.9847 0.7717 0.063 Uiso 1 1 calc R U . . .
O4E O 0.2670(19) 0.683(3) 0.8836(9) 0.060(4) Uani 0.49(3) 1 d D U P D 1
C13E C 0.166(2) 0.732(3) 0.8769(12) 0.061(4) Uani 0.49(3) 1 d D U P D 1
H13A H 0.1583 0.7345 0.8518 0.073 Uiso 0.49(3) 1 calc R U P D 1
H13B H 0.1628 0.8027 0.8848 0.073 Uiso 0.49(3) 1 calc R U P D 1
C14E C 0.0784(17) 0.666(3) 0.8969(11) 0.060(4) Uani 0.49(3) 1 d D U P D 1
H14E H 0.0421 0.7045 0.9156 0.072 Uiso 0.49(3) 1 calc R U P D 1
H14F H 0.0279 0.6456 0.8812 0.072 Uiso 0.49(3) 1 calc R U P D 1
C15E C 0.129(2) 0.570(2) 0.9122(9) 0.060(4) Uani 0.49(3) 1 d D U P D 1
H15A H 0.1070 0.5075 0.9014 0.072 Uiso 0.49(3) 1 calc R U P D 1
H15B H 0.1097 0.5619 0.9374 0.072 Uiso 0.49(3) 1 calc R U P D 1
C16E C 0.2473(18) 0.584(3) 0.9046(11) 0.058(4) Uani 0.49(3) 1 d D U P D 1
H16A H 0.2793 0.5865 0.9265 0.070 Uiso 0.49(3) 1 calc R U P D 1
H16B H 0.2775 0.5264 0.8916 0.070 Uiso 0.49(3) 1 calc R U P D 1
O4E' O 0.2574(18) 0.681(3) 0.8743(6) 0.057(4) Uani 0.51(3) 1 d D U P D 2
C13I C 0.150(2) 0.721(3) 0.8714(8) 0.059(4) Uani 0.51(3) 1 d D U P D 2
H13C H 0.1225 0.6953 0.8507 0.071 Uiso 0.51(3) 1 calc R U P D 2
H13D H 0.1511 0.7968 0.8694 0.071 Uiso 0.51(3) 1 calc R U P D 2
C14I C 0.0813(18) 0.683(3) 0.9047(8) 0.062(4) Uani 0.51(3) 1 d D U P D 2
H14G H 0.0484 0.7420 0.9164 0.075 Uiso 0.51(3) 1 calc R U P D 2
H14H H 0.0266 0.6367 0.8987 0.075 Uiso 0.51(3) 1 calc R U P D 2
C15I C 0.152(2) 0.626(3) 0.9283(7) 0.059(4) Uani 0.51(3) 1 d D U P D 2
H15C H 0.1235 0.5570 0.9352 0.071 Uiso 0.51(3) 1 calc R U P D 2
H15D H 0.1568 0.6642 0.9494 0.071 Uiso 0.51(3) 1 calc R U P D 2
C16I C 0.259(2) 0.618(3) 0.9077(8) 0.059(4) Uani 0.51(3) 1 d D U P D 2
H16C H 0.3127 0.6440 0.9212 0.071 Uiso 0.51(3) 1 calc R U P D 2
H16D H 0.2743 0.5454 0.9030 0.071 Uiso 0.51(3) 1 calc R U P D 2
O5E O 0.4753(19) 0.807(2) 0.9361(5) 0.061(4) Uani 0.55 1 d D U P D 1
C17E C 0.3667(19) 0.824(3) 0.9522(7) 0.067(4) Uani 0.55 1 d D U P D 1
H17A H 0.3166 0.7962 0.9377 0.081 Uiso 0.55 1 calc R U P D 1
H17B H 0.3536 0.8983 0.9542 0.081 Uiso 0.55 1 calc R U P D 1
C18E C 0.3550(19) 0.769(4) 0.9883(8) 0.068(5) Uani 0.55 1 d D U P D 1
H18E H 0.3037 0.7131 0.9891 0.082 Uiso 0.55 1 calc R U P D 1
H18F H 0.3318 0.8178 1.0061 0.082 Uiso 0.55 1 calc R U P D 1
C19E C 0.462(2) 0.725(3) 0.9948(6) 0.067(4) Uani 0.55 1 d D U P D 1
H19A H 0.4589 0.6496 0.9968 0.081 Uiso 0.55 1 calc R U P D 1
H19B H 0.4834 0.7506 1.0165 0.081 Uiso 0.55 1 calc R U P D 1
C20E C 0.5382(16) 0.762(3) 0.9634(7) 0.066(3) Uani 0.55 1 d D U P D 1
H20E H 0.5855 0.8149 0.9704 0.079 Uiso 0.55 1 calc R U P D 1
H20F H 0.5796 0.7043 0.9545 0.079 Uiso 0.55 1 calc R U P D 1
O5E' O 0.487(3) 0.834(2) 0.9396(8) 0.065(4) Uani 0.45 1 d D U P D 2
C17I C 0.387(3) 0.838(3) 0.9629(10) 0.064(5) Uani 0.45 1 d D U P D 2
H17C H 0.3279 0.8304 0.9493 0.076 Uiso 0.45 1 calc R U P D 2
H17D H 0.3814 0.9045 0.9739 0.076 Uiso 0.45 1 calc R U P D 2
C18I C 0.388(3) 0.749(4) 0.9907(11) 0.067(5) Uani 0.45 1 d D U P D 2
H18G H 0.3808 0.7767 1.0140 0.080 Uiso 0.45 1 calc R U P D 2
H18H H 0.3299 0.7017 0.9890 0.080 Uiso 0.45 1 calc R U P D 2
C19I C 0.491(3) 0.693(3) 0.9842(11) 0.066(5) Uani 0.45 1 d D U P D 2
H19C H 0.4793 0.6215 0.9783 0.079 Uiso 0.45 1 calc R U P D 2
H19D H 0.5281 0.6918 1.0052 0.079 Uiso 0.45 1 calc R U P D 2
C20I C 0.555(2) 0.752(3) 0.9538(10) 0.066(3) Uani 0.45 1 d D U P D 2
H20G H 0.6162 0.7843 0.9620 0.079 Uiso 0.45 1 calc R U P D 2
H20H H 0.5787 0.7049 0.9356 0.079 Uiso 0.45 1 calc R U P D 2
O6E O 0.3405(16) 0.9739(13) 0.8863(5) 0.064(4) Uani 0.78(3) 1 d D U P D 1
C21E C 0.279(2) 1.0060(16) 0.8576(7) 0.063(4) Uani 0.78(3) 1 d D U P D 1
H21A H 0.2056 1.0161 0.8663 0.075 Uiso 0.78(3) 1 calc R U P D 1
H21B H 0.2826 0.9545 0.8397 0.075 Uiso 0.78(3) 1 calc R U P D 1
C22E C 0.329(2) 1.1082(18) 0.8431(6) 0.059(4) Uani 0.78(3) 1 d D U P D 1
H22E H 0.3847 1.0959 0.8245 0.071 Uiso 0.78(3) 1 calc R U P D 1
H22F H 0.2776 1.1543 0.8337 0.071 Uiso 0.78(3) 1 calc R U P D 1
C23E C 0.373(2) 1.1551(16) 0.8740(6) 0.061(4) Uani 0.78(3) 1 d D U P D 1
H23A H 0.4367 1.1946 0.8663 0.073 Uiso 0.78(3) 1 calc R U P D 1
H23B H 0.3224 1.2011 0.8858 0.073 Uiso 0.78(3) 1 calc R U P D 1
C24E C 0.396(2) 1.0630(17) 0.8979(6) 0.061(4) Uani 0.78(3) 1 d D U P D 1
H24A H 0.4711 1.0498 0.8962 0.073 Uiso 0.78(3) 1 calc R U P D 1
H24B H 0.3719 1.0763 0.9222 0.073 Uiso 0.78(3) 1 calc R U P D 1
O6E' O 0.362(5) 0.990(3) 0.8781(14) 0.062(4) Uani 0.22(3) 1 d D U P D 2
C21R C 0.327(7) 1.010(4) 0.8436(17) 0.062(4) Uani 0.22(3) 1 d D U P D 2
H21C H 0.2581 0.9803 0.8430 0.074 Uiso 0.22(3) 1 calc R U P D 2
H21D H 0.3750 0.9773 0.8261 0.074 Uiso 0.22(3) 1 calc R U P D 2
C22R C 0.324(9) 1.125(4) 0.8346(19) 0.061(4) Uani 0.22(3) 1 d D U P D 2
H22G H 0.2528 1.1459 0.8308 0.073 Uiso 0.22(3) 1 calc R U P D 2
H22H H 0.3694 1.1425 0.8133 0.073 Uiso 0.22(3) 1 calc R U P D 2
C23R C 0.360(8) 1.181(4) 0.865(2) 0.061(5) Uani 0.22(3) 1 d D U P D 2
H23C H 0.4141 1.2311 0.8562 0.074 Uiso 0.22(3) 1 calc R U P D 2
H23D H 0.3013 1.2185 0.8765 0.074 Uiso 0.22(3) 1 calc R U P D 2
C24R C 0.401(7) 1.104(5) 0.8903(19) 0.061(4) Uani 0.22(3) 1 d D U P D 2
H24C H 0.3724 1.1157 0.9143 0.073 Uiso 0.22(3) 1 calc R U P D 2
H24D H 0.4771 1.1071 0.8889 0.073 Uiso 0.22(3) 1 calc R U P D 2
C25E C 0.6846(13) 0.9616(14) 0.9044(5) 0.047(4) Uani 1 1 d . U . . .
H25A H 0.6224 0.9508 0.9209 0.056 Uiso 1 1 calc R U . . .
H25B H 0.6881 1.0344 0.8961 0.056 Uiso 1 1 calc R U . . .
C26E C 0.7800(15) 0.9313(19) 0.9209(5) 0.067(5) Uani 1 1 d D U . . .
H26E H 0.8117 0.9917 0.9300 0.081 Uiso 1 1 calc R U . . .
H26F H 0.7633 0.8798 0.9402 0.081 Uiso 1 1 calc R U . . .
C27E C 0.8496(14) 0.8882(18) 0.8937(5) 0.065(5) Uani 1 1 d D U . . .
H27A H 0.8967 0.8374 0.9033 0.078 Uiso 1 1 calc R U . . .
H27B H 0.8907 0.9424 0.8800 0.078 Uiso 1 1 calc R U . . .
C28E C 0.7740(15) 0.8372(16) 0.8722(6) 0.058(5) Uani 1 1 d . U . . .
H28E H 0.8025 0.8374 0.8476 0.069 Uiso 1 1 calc R U . . .
H28F H 0.7603 0.7655 0.8807 0.069 Uiso 1 1 calc R U . . .
Cs1F Cs 0.81439(5) 0.36462(6) 0.63610(2) 0.03237(19) Uani 1 1 d . U . . .
O1F O 0.9143(11) 0.3122(11) 0.7045(3) 0.060(4) Uani 1 1 d . U . . .
O2F O 0.6607(10) 0.3979(9) 0.6989(3) 0.054(3) Uani 1 1 d . U . . .
O4F O 0.8214(10) 0.3449(11) 0.5605(3) 0.055(3) Uani 1 1 d . U . . .
O5F O 0.9467(10) 0.1778(8) 0.6128(3) 0.050(3) Uani 1 1 d . U . . .
O6F O 1.0261(10) 0.4825(12) 0.6187(4) 0.065(4) Uani 1 1 d . U . . .
O7F O 0.6075(8) 0.2675(9) 0.6211(3) 0.044(3) Uani 1 1 d . U . . .
C1F C 0.9172(14) 0.2535(16) 0.7354(5) 0.057(4) Uani 1 1 d . U . . .
H1F1 H 0.9388 0.1829 0.7300 0.069 Uiso 1 1 calc R U . . .
H1F2 H 0.8470 0.2495 0.7477 0.069 Uiso 1 1 calc R U . . .
C2F C 0.986(2) 0.2945(19) 0.7579(6) 0.074(6) Uani 1 1 d . U . . .
H2F1 H 1.0393 0.2441 0.7635 0.089 Uiso 1 1 calc R U . . .
H2F2 H 0.9488 0.3173 0.7795 0.089 Uiso 1 1 calc R U . . .
C3F C 1.0338(17) 0.3859(18) 0.7351(6) 0.067(5) Uani 1 1 d . U . . .
H3F1 H 1.0413 0.4467 0.7489 0.080 Uiso 1 1 calc R U . . .
H3F2 H 1.1017 0.3682 0.7233 0.080 Uiso 1 1 calc R U . . .
C4F C 0.955(2) 0.403(2) 0.7100(6) 0.075(6) Uani 1 1 d . U . . .
H4F1 H 0.9012 0.4501 0.7194 0.090 Uiso 1 1 calc R U . . .
H4F2 H 0.9885 0.4350 0.6880 0.090 Uiso 1 1 calc R U . . .
C5F C 0.6195(14) 0.3002(13) 0.7111(5) 0.046(4) Uani 1 1 d . U . . .
H5F1 H 0.6715 0.2593 0.7225 0.055 Uiso 1 1 calc R U . . .
H5F2 H 0.5977 0.2618 0.6918 0.055 Uiso 1 1 calc R U . . .
C6F C 0.5298(12) 0.3216(14) 0.7362(5) 0.046(4) Uani 1 1 d . U . . .
H6F1 H 0.5199 0.2668 0.7547 0.055 Uiso 1 1 calc R U . . .
H6F2 H 0.4660 0.3290 0.7247 0.055 Uiso 1 1 calc R U . . .
C7F C 0.5620(16) 0.4277(17) 0.7512(5) 0.059(5) Uani 1 1 d . U . . .
H7F1 H 0.5033 0.4758 0.7525 0.070 Uiso 1 1 calc R U . . .
H7F2 H 0.5845 0.4161 0.7745 0.070 Uiso 1 1 calc R U . . .
C8F C 0.6426(13) 0.4668(16) 0.7281(5) 0.057(4) Uani 1 1 d . U . . .
H8F1 H 0.7058 0.4717 0.7400 0.069 Uiso 1 1 calc R U . . .
H8F2 H 0.6253 0.5364 0.7193 0.069 Uiso 1 1 calc R U . . .
O3F O 0.7047(12) 0.5636(9) 0.6102(4) 0.043(4) Uani 0.7 1 d D U P E 1
C9F C 0.6190(13) 0.5889(13) 0.6373(5) 0.037(5) Uani 0.7 1 d D U P E 1
H9F1 H 0.6120 0.5347 0.6560 0.044 Uiso 0.7 1 calc R U P E 1
H9F2 H 0.5529 0.5953 0.6271 0.044 Uiso 0.7 1 calc R U P E 1
C10F C 0.6492(17) 0.6923(14) 0.6514(4) 0.050(5) Uani 0.7 1 d D U P E 1
H10G H 0.5872 0.7335 0.6578 0.060 Uiso 0.7 1 calc R U P E 1
H10H H 0.6868 0.6806 0.6721 0.060 Uiso 0.7 1 calc R U P E 1
C11F C 0.7182(17) 0.7467(11) 0.6219(5) 0.051(6) Uani 0.7 1 d D U P E 1
H11C H 0.7764 0.7813 0.6310 0.061 Uiso 0.7 1 calc R U P E 1
H11D H 0.6785 0.7986 0.6096 0.061 Uiso 0.7 1 calc R U P E 1
C12F C 0.7586(16) 0.6620(14) 0.5971(5) 0.053(6) Uani 0.7 1 d D U P E 1
H12G H 0.7432 0.6803 0.5733 0.063 Uiso 0.7 1 calc R U P E 1
H12H H 0.8340 0.6543 0.5971 0.063 Uiso 0.7 1 calc R U P E 1
O3F' O 0.747(3) 0.583(2) 0.6195(9) 0.043(4) Uani 0.3 1 d D U P E 2
C9F' C 0.632(3) 0.593(3) 0.6267(14) 0.037(5) Uani 0.3 1 d D U P E 2
H9F3 H 0.6038 0.5378 0.6434 0.044 Uiso 0.3 1 calc R U P E 2
H9F4 H 0.5984 0.5895 0.6052 0.044 Uiso 0.3 1 calc R U P E 2
C10J C 0.619(3) 0.698(3) 0.6419(12) 0.050(5) Uani 0.3 1 d D U P E 2
H10I H 0.5472 0.7224 0.6423 0.060 Uiso 0.3 1 calc R U P E 2
H10J H 0.6407 0.6982 0.6655 0.060 Uiso 0.3 1 calc R U P E 2
C11J C 0.691(4) 0.761(3) 0.6163(15) 0.051(6) Uani 0.3 1 d D U P E 2
H11E H 0.7136 0.8237 0.6266 0.061 Uiso 0.3 1 calc R U P E 2
H11F H 0.6576 0.7803 0.5953 0.061 Uiso 0.3 1 calc R U P E 2
C12J C 0.784(3) 0.688(3) 0.6076(15) 0.053(6) Uani 0.3 1 d D U P E 2
H12I H 0.8060 0.6912 0.5825 0.063 Uiso 0.3 1 calc R U P E 2
H12J H 0.8435 0.7072 0.6199 0.063 Uiso 0.3 1 calc R U P E 2
C13F C 0.7463(13) 0.3916(15) 0.5394(4) 0.053(4) Uani 1 1 d . U . . .
H13E H 0.6960 0.4335 0.5532 0.064 Uiso 1 1 calc R U . . .
H13F H 0.7090 0.3392 0.5279 0.064 Uiso 1 1 calc R U . . .
C14F C 0.8129(17) 0.4558(16) 0.5141(5) 0.067(5) Uani 1 1 d . U . . .
H14I H 0.8171 0.5265 0.5218 0.081 Uiso 1 1 calc R U . . .
H14J H 0.7860 0.4581 0.4912 0.081 Uiso 1 1 calc R U . . .
C15F C 0.9154(17) 0.4062(19) 0.5122(5) 0.073(6) Uani 1 1 d . U . . .
H15E H 0.9682 0.4539 0.5187 0.088 Uiso 1 1 calc R U . . .
H15F H 0.9362 0.3837 0.4887 0.088 Uiso 1 1 calc R U . . .
C16F C 0.9022(16) 0.3154(17) 0.5377(5) 0.065(5) Uani 1 1 d . U . . .
H16E H 0.8852 0.2526 0.5263 0.078 Uiso 1 1 calc R U . . .
H16F H 0.9651 0.3034 0.5495 0.078 Uiso 1 1 calc R U . . .
C17F C 0.8916(13) 0.0920(13) 0.6046(5) 0.049(4) Uani 1 1 d . U . . .
H17E H 0.9094 0.0776 0.5800 0.059 Uiso 1 1 calc R U . . .
H17F H 0.8168 0.1057 0.6082 0.059 Uiso 1 1 calc R U . . .
C18F C 0.9175(13) 0.0010(12) 0.6271(5) 0.048(4) Uani 1 1 d . U . . .
H18I H 0.9714 -0.0418 0.6152 0.058 Uiso 1 1 calc R U . . .
H18J H 0.8560 -0.0418 0.6346 0.058 Uiso 1 1 calc R U . . .
C19F C 0.9570(13) 0.0531(13) 0.6575(4) 0.048(4) Uani 1 1 d . U . . .
H19E H 0.8998 0.0746 0.6742 0.057 Uiso 1 1 calc R U . . .
H19F H 1.0046 0.0085 0.6696 0.057 Uiso 1 1 calc R U . . .
C20F C 1.0127(10) 0.1448(9) 0.6383(4) 0.030(3) Uani 1 1 d . U . . .
H20I H 1.0223 0.1999 0.6542 0.036 Uiso 1 1 calc R U . . .
H20J H 1.0809 0.1245 0.6273 0.036 Uiso 1 1 calc R U . . .
C21F C 1.0378(13) 0.5541(17) 0.5928(5) 0.061(5) Uani 1 1 d . U . . .
H21S H 1.0373 0.6232 0.6021 0.073 Uiso 1 1 calc R U . . .
H21T H 0.9804 0.5498 0.5782 0.073 Uiso 1 1 calc R U . . .
C22F C 1.1400(16) 0.537(2) 0.5712(5) 0.074(6) Uani 1 1 d D U . . .
H22S H 1.1334 0.4870 0.5531 0.089 Uiso 1 1 calc R U . . .
H22T H 1.1709 0.6012 0.5606 0.089 Uiso 1 1 calc R U . . .
C23F C 1.1972(13) 0.4938(16) 0.5993(5) 0.063(5) Uani 1 1 d D U . . .
H23S H 1.2551 0.4508 0.5900 0.075 Uiso 1 1 calc R U . . .
H23T H 1.2246 0.5491 0.6123 0.075 Uiso 1 1 calc R U . . .
C24F C 1.1205(14) 0.4320(14) 0.6213(6) 0.060(4) Uani 1 1 d . U . . .
H24S H 1.1176 0.3616 0.6131 0.072 Uiso 1 1 calc R U . . .
H24T H 1.1375 0.4281 0.6455 0.072 Uiso 1 1 calc R U . . .
C25F C 0.5099(13) 0.3247(14) 0.6255(5) 0.049(4) Uani 1 1 d . U . . .
H25C H 0.5211 0.3977 0.6179 0.059 Uiso 1 1 calc R U . . .
H25D H 0.4806 0.3207 0.6499 0.059 Uiso 1 1 calc R U . . .
C26F C 0.4402(13) 0.2751(15) 0.6034(5) 0.053(4) Uani 1 1 d . U . . .
H26G H 0.3926 0.3258 0.5942 0.063 Uiso 1 1 calc R U . . .
H26H H 0.3992 0.2202 0.6168 0.063 Uiso 1 1 calc R U . . .
C27F C 0.5091(12) 0.2315(13) 0.5747(4) 0.043(4) Uani 1 1 d . U . . .
H27C H 0.5308 0.2840 0.5562 0.052 Uiso 1 1 calc R U . . .
H27D H 0.4766 0.1731 0.5647 0.052 Uiso 1 1 calc R U . . .
C28F C 0.5994(14) 0.1970(14) 0.5951(5) 0.048(4) Uani 1 1 d . U . . .
H28G H 0.5864 0.1272 0.6057 0.058 Uiso 1 1 calc R U . . .
H28H H 0.6642 0.1961 0.5795 0.058 Uiso 1 1 calc R U . . .
Cs1G Cs 0.38706(6) 0.93003(6) 0.36254(2) 0.0336(2) Uani 1 1 d . U . . .
O1G O 0.3630(9) 0.8118(10) 0.2961(3) 0.048(3) Uani 1 1 d . U . . .
O2G O 0.4963(10) 0.7155(8) 0.3768(3) 0.052(3) Uani 1 1 d . U . . .
O4G O 0.2799(9) 1.1378(9) 0.3793(3) 0.049(3) Uani 1 1 d . U . . .
O5G O 0.4541(9) 1.0730(11) 0.2991(3) 0.054(3) Uani 1 1 d . U . . .
O7G O 0.1905(9) 0.8030(11) 0.3848(4) 0.056(3) Uani 1 1 d . U . . .
C1G C 0.3127(14) 0.8046(14) 0.2646(4) 0.047(4) Uani 1 1 d . U . . .
H1G1 H 0.3147 0.8719 0.2517 0.056 Uiso 1 1 calc R U . . .
H1G2 H 0.2398 0.7840 0.2704 0.056 Uiso 1 1 calc R U . . .
C2G C 0.3680(15) 0.7270(16) 0.2432(5) 0.055(4) Uani 1 1 d . U . . .
H2G1 H 0.3942 0.7580 0.2203 0.065 Uiso 1 1 calc R U . . .
H2G2 H 0.3215 0.6694 0.2399 0.065 Uiso 1 1 calc R U . . .
C3G C 0.4549(12) 0.6904(13) 0.2625(4) 0.041(3) Uani 1 1 d . U . . .
H3G1 H 0.5185 0.6832 0.2466 0.049 Uiso 1 1 calc R U . . .
H3G2 H 0.4382 0.6236 0.2749 0.049 Uiso 1 1 calc R U . . .
C4G C 0.4673(12) 0.7728(14) 0.2876(5) 0.049(4) Uani 1 1 d . U . . .
H4G1 H 0.4959 0.7441 0.3085 0.059 Uiso 1 1 calc R U . . .
H4G2 H 0.5136 0.8280 0.2768 0.059 Uiso 1 1 calc R U . . .
C5G C 0.4452(12) 0.6207(13) 0.3749(5) 0.052(4) Uani 1 1 d . U . . .
H5G1 H 0.4588 0.5942 0.3515 0.062 Uiso 1 1 calc R U . . .
H5G2 H 0.3700 0.6280 0.3804 0.062 Uiso 1 1 calc R U . . .
C6G C 0.4893(16) 0.5514(14) 0.4010(6) 0.065(5) Uani 1 1 d . U . . .
H6G1 H 0.4372 0.5011 0.4115 0.077 Uiso 1 1 calc R U . . .
H6G2 H 0.5493 0.5139 0.3903 0.077 Uiso 1 1 calc R U . . .
C7G C 0.5185(19) 0.6146(16) 0.4253(6) 0.070(5) Uani 1 1 d . U . . .
H7G1 H 0.5729 0.5829 0.4381 0.084 Uiso 1 1 calc R U . . .
H7G2 H 0.4593 0.6322 0.4418 0.084 Uiso 1 1 calc R U . . .
C8G C 0.5598(17) 0.7101(14) 0.4030(6) 0.062(5) Uani 1 1 d . U . . .
H8G1 H 0.5542 0.7724 0.4165 0.075 Uiso 1 1 calc R U . . .
H8G2 H 0.6325 0.7009 0.3938 0.075 Uiso 1 1 calc R U . . .
O3G O 0.3153(14) 0.9463(13) 0.4371(4) 0.041(3) Uani 0.55 1 d D U P F 1
C9G C 0.294(2) 0.8497(15) 0.4595(6) 0.046(3) Uani 0.55 1 d D U P F 1
H9G1 H 0.3115 0.7886 0.4462 0.056 Uiso 0.55 1 calc R U P F 1
H9G2 H 0.2203 0.8457 0.4685 0.056 Uiso 0.55 1 calc R U P F 1
C10G C 0.362(2) 0.8556(18) 0.4896(6) 0.049(3) Uani 0.55 1 d D U P F 1
H10K H 0.3189 0.8529 0.5120 0.058 Uiso 0.55 1 calc R U P F 1
H10L H 0.4103 0.7969 0.4895 0.058 Uiso 0.55 1 calc R U P F 1
C11G C 0.423(2) 0.9565(18) 0.4849(6) 0.051(3) Uani 0.55 1 d D U P F 1
H11G H 0.4961 0.9440 0.4768 0.062 Uiso 0.55 1 calc R U P F 1
H11H H 0.4197 0.9918 0.5069 0.062 Uiso 0.55 1 calc R U P F 1
C12G C 0.370(2) 1.0212(14) 0.4573(6) 0.047(3) Uani 0.55 1 d D U P F 1
H12K H 0.3204 1.0694 0.4685 0.056 Uiso 0.55 1 calc R U P F 1
H12L H 0.4221 1.0610 0.4418 0.056 Uiso 0.55 1 calc R U P F 1
O3G' O 0.4259(17) 0.8942(17) 0.4360(4) 0.056(3) Uani 0.45 1 d D U P F 2
C9G' C 0.356(3) 0.8168(17) 0.4568(7) 0.058(4) Uani 0.45 1 d D U P F 2
H9G3 H 0.3969 0.7581 0.4649 0.069 Uiso 0.45 1 calc R U P F 2
H9G4 H 0.3044 0.7909 0.4426 0.069 Uiso 0.45 1 calc R U P F 2
C10P C 0.303(2) 0.872(2) 0.4881(7) 0.057(4) Uani 0.45 1 d D U P F 2
H10M H 0.2285 0.8800 0.4857 0.068 Uiso 0.45 1 calc R U P F 2
H10N H 0.3109 0.8319 0.5098 0.068 Uiso 0.45 1 calc R U P F 2
C11P C 0.354(2) 0.9779(19) 0.4885(6) 0.051(3) Uani 0.45 1 d D U P F 2
H11I H 0.3857 0.9847 0.5103 0.062 Uiso 0.45 1 calc R U P F 2
H11J H 0.3029 1.0329 0.4864 0.062 Uiso 0.45 1 calc R U P F 2
C12P C 0.438(2) 0.9859(19) 0.4574(7) 0.055(3) Uani 0.45 1 d D U P F 2
H12M H 0.4296 1.0500 0.4434 0.066 Uiso 0.45 1 calc R U P F 2
H12N H 0.5073 0.9863 0.4655 0.066 Uiso 0.45 1 calc R U P F 2
C13G C 0.1964(14) 1.1517(15) 0.4055(5) 0.051(4) Uani 1 1 d . U . . .
H13G H 0.1895 1.0911 0.4218 0.062 Uiso 1 1 calc R U . . .
H13H H 0.1311 1.1609 0.3949 0.062 Uiso 1 1 calc R U . . .
C14G C 0.2206(14) 1.2442(14) 0.4236(5) 0.049(4) Uani 1 1 d . U . . .
H14K H 0.2635 1.2267 0.4426 0.059 Uiso 1 1 calc R U . . .
H14L H 0.1569 1.2778 0.4333 0.059 Uiso 1 1 calc R U . . .
C15G C 0.2786(14) 1.3122(14) 0.3961(5) 0.053(4) Uani 1 1 d . U . . .
H15G H 0.3259 1.3589 0.4061 0.064 Uiso 1 1 calc R U . . .
H15H H 0.2311 1.3532 0.3828 0.064 Uiso 1 1 calc R U . . .
C16G C 0.3385(11) 1.2346(13) 0.3734(5) 0.044(4) Uani 1 1 d . U . . .
H16G H 0.3429 1.2581 0.3487 0.052 Uiso 1 1 calc R U . . .
H16H H 0.4091 1.2256 0.3801 0.052 Uiso 1 1 calc R U . . .
C17G C 0.3593(12) 1.1084(13) 0.2873(4) 0.042(3) Uani 1 1 d . U . . .
H17G H 0.3108 1.1304 0.3067 0.050 Uiso 1 1 calc R U . . .
H17H H 0.3261 1.0545 0.2752 0.050 Uiso 1 1 calc R U . . .
C18G C 0.3927(14) 1.1976(13) 0.2629(5) 0.048(4) Uani 1 1 d . U . . .
H18K H 0.3431 1.2096 0.2455 0.057 Uiso 1 1 calc R U . . .
H18L H 0.3988 1.2607 0.2755 0.057 Uiso 1 1 calc R U . . .
C19G C 0.4938(11) 1.1668(12) 0.2462(4) 0.038(3) Uani 1 1 d . U . . .
H19G H 0.5417 1.2259 0.2425 0.045 Uiso 1 1 calc R U . . .
H19H H 0.4871 1.1364 0.2238 0.045 Uiso 1 1 calc R U . . .
C20G C 0.5306(12) 1.0870(11) 0.2724(4) 0.046(4) Uani 1 1 d . U . . .
H20K H 0.5456 1.0215 0.2612 0.055 Uiso 1 1 calc R U . . .
H20L H 0.5943 1.1113 0.2812 0.055 Uiso 1 1 calc R U . . .
O6G O 0.5791(10) 1.0362(18) 0.3891(5) 0.057(3) Uani 0.7 1 d D U P F 1
C21G C 0.6771(13) 0.9886(17) 0.3998(5) 0.057(3) Uani 0.7 1 d D U P F 1
H21E H 0.6733 0.9131 0.3991 0.068 Uiso 0.7 1 calc R U P F 1
H21F H 0.6871 1.0063 0.4236 0.068 Uiso 0.7 1 calc R U P F 1
C22G C 0.7680(11) 1.031(2) 0.3741(6) 0.058(3) Uani 0.7 1 d D U P F 1
H22I H 0.8127 1.0761 0.3859 0.070 Uiso 0.7 1 calc R U P F 1
H22J H 0.8100 0.9744 0.3644 0.070 Uiso 0.7 1 calc R U P F 1
C23G C 0.7181(13) 1.0929(18) 0.3451(5) 0.058(3) Uani 0.7 1 d D U P F 1
H23E H 0.7139 1.0510 0.3248 0.069 Uiso 0.7 1 calc R U P F 1
H23F H 0.7584 1.1557 0.3378 0.069 Uiso 0.7 1 calc R U P F 1
C24G C 0.6087(13) 1.1201(17) 0.3618(6) 0.057(3) Uani 0.7 1 d D U P F 1
H24E H 0.6095 1.1874 0.3723 0.068 Uiso 0.7 1 calc R U P F 1
H24F H 0.5592 1.1229 0.3442 0.068 Uiso 0.7 1 calc R U P F 1
O6G' O 0.572(2) 1.050(5) 0.3818(10) 0.057(3) Uani 0.3 1 d D U P F 2
C21P C 0.621(3) 1.005(4) 0.4126(8) 0.057(3) Uani 0.3 1 d D U P F 2
H21G H 0.5855 0.9412 0.4216 0.069 Uiso 0.3 1 calc R U P F 2
H21H H 0.6165 1.0544 0.4313 0.069 Uiso 0.3 1 calc R U P F 2
C22P C 0.735(3) 0.983(4) 0.4005(10) 0.058(3) Uani 0.3 1 d D U P F 2
H22K H 0.7809 1.0144 0.4159 0.070 Uiso 0.3 1 calc R U P F 2
H22L H 0.7477 0.9086 0.4008 0.070 Uiso 0.3 1 calc R U P F 2
C23P C 0.757(2) 1.031(5) 0.3633(10) 0.058(3) Uani 0.3 1 d D U P F 2
H23G H 0.7889 0.9794 0.3477 0.070 Uiso 0.3 1 calc R U P F 2
H23H H 0.8052 1.0897 0.3629 0.070 Uiso 0.3 1 calc R U P F 2
C24P C 0.653(3) 1.067(4) 0.3516(8) 0.058(3) Uani 0.3 1 d D U P F 2
H24G H 0.6565 1.1400 0.3440 0.070 Uiso 0.3 1 calc R U P F 2
H24H H 0.6354 1.0268 0.3320 0.070 Uiso 0.3 1 calc R U P F 2
C25G C 0.1708(11) 0.7358(12) 0.3610(4) 0.038(3) Uani 1 1 d . U . . .
H25E H 0.1513 0.6678 0.3721 0.046 Uiso 1 1 calc R U . . .
H25F H 0.2312 0.7280 0.3438 0.046 Uiso 1 1 calc R U . . .
C26G C 0.0766(13) 0.7870(15) 0.3435(5) 0.048(4) Uani 1 1 d . U . . .
H26I H 0.1000 0.8428 0.3264 0.058 Uiso 1 1 calc R U . . .
H26J H 0.0372 0.7358 0.3323 0.058 Uiso 1 1 calc R U . . .
C27G C 0.0192(13) 0.8248(15) 0.3725(5) 0.052(4) Uani 1 1 d . U . . .
H27E H -0.0254 0.7701 0.3845 0.062 Uiso 1 1 calc R U . . .
H27F H -0.0250 0.8820 0.3654 0.062 Uiso 1 1 calc R U . . .
C28G C 0.0961(12) 0.8620(13) 0.3963(5) 0.045(4) Uani 1 1 d . U . . .
H28I H 0.1081 0.9368 0.3929 0.054 Uiso 1 1 calc R U . . .
H28J H 0.0723 0.8452 0.4209 0.054 Uiso 1 1 calc R U . . .
Cs1H Cs 0.91964(8) 0.23401(8) 0.13682(3) 0.0517(3) Uani 1 1 d . U . . .
O2H O 1.0217(13) 0.0198(14) 0.1223(5) 0.078(4) Uani 1 1 d . U . . .
O3H O 0.8545(10) 0.0882(12) 0.1989(4) 0.067(4) Uani 1 1 d . U . . .
O4H O 0.9427(11) 0.3409(13) 0.2063(4) 0.071(4) Uani 1 1 d . U . . .
O6H O 1.1171(11) 0.3584(13) 0.1147(5) 0.072(4) Uani 1 1 d . U . . .
O1H O 0.9676(14) 0.2213(14) 0.0619(4) 0.071(3) Uani 0.8 1 d D U P G 1
C1H C 1.0187(17) 0.3051(16) 0.0390(6) 0.073(3) Uani 0.8 1 d D U P G 1
H1H1 H 1.0873 0.2840 0.0285 0.087 Uiso 0.8 1 calc R U P G 1
H1H2 H 1.0261 0.3680 0.0516 0.087 Uiso 0.8 1 calc R U P G 1
C2H C 0.943(2) 0.3205(15) 0.0116(6) 0.073(3) Uani 0.8 1 d D U P G 1
H2H1 H 0.8872 0.3683 0.0194 0.087 Uiso 0.8 1 calc R U P G 1
H2H2 H 0.9783 0.3482 -0.0106 0.087 Uiso 0.8 1 calc R U P G 1
C3H C 0.899(2) 0.2135(16) 0.0075(5) 0.073(3) Uani 0.8 1 d D U P G 1
H3H1 H 0.9272 0.1859 -0.0146 0.088 Uiso 0.8 1 calc R U P G 1
H3H2 H 0.8227 0.2160 0.0081 0.088 Uiso 0.8 1 calc R U P G 1
C4H C 0.931(2) 0.1463(13) 0.0383(6) 0.073(3) Uani 0.8 1 d D U P G 1
H4H1 H 0.8717 0.1062 0.0498 0.087 Uiso 0.8 1 calc R U P G 1
H4H2 H 0.9865 0.0986 0.0306 0.087 Uiso 0.8 1 calc R U P G 1
O1H' O 1.012(4) 0.223(5) 0.0569(17) 0.072(3) Uani 0.2 1 d D U P G 2
C1H' C 0.931(6) 0.299(6) 0.0665(17) 0.072(3) Uani 0.2 1 d D U P G 2
H1H3 H 0.9601 0.3621 0.0745 0.087 Uiso 0.2 1 calc R U P G 2
H1H4 H 0.8776 0.2701 0.0842 0.087 Uiso 0.2 1 calc R U P G 2
C2H' C 0.889(7) 0.317(5) 0.031(2) 0.073(3) Uani 0.2 1 d D U P G 2
H2H3 H 0.8239 0.3552 0.0328 0.087 Uiso 0.2 1 calc R U P G 2
H2H4 H 0.9401 0.3532 0.0141 0.087 Uiso 0.2 1 calc R U P G 2
C3H' C 0.873(6) 0.205(6) 0.022(2) 0.073(3) Uani 0.2 1 d D U P G 2
H3H3 H 0.8687 0.1999 -0.0034 0.087 Uiso 0.2 1 calc R U P G 2
H3H4 H 0.8108 0.1745 0.0346 0.087 Uiso 0.2 1 calc R U P G 2
C4H' C 0.972(6) 0.152(5) 0.033(2) 0.072(3) Uani 0.2 1 d D U P G 2
H4H3 H 0.9556 0.0845 0.0443 0.087 Uiso 0.2 1 calc R U P G 2
H4H4 H 1.0229 0.1437 0.0124 0.087 Uiso 0.2 1 calc R U P G 2
C5H C 1.1019(16) 0.0174(16) 0.0940(6) 0.061(5) Uani 1 1 d . U . . .
H5H1 H 1.1706 0.0130 0.1025 0.073 Uiso 1 1 calc R U . . .
H5H2 H 1.0996 0.0794 0.0784 0.073 Uiso 1 1 calc R U . . .
C6H C 1.078(2) -0.082(2) 0.0747(7) 0.079(7) Uani 1 1 d . U . . .
H6H1 H 1.0319 -0.0678 0.0563 0.095 Uiso 1 1 calc R U . . .
H6H2 H 1.1413 -0.1158 0.0647 0.095 Uiso 1 1 calc R U . . .
C7H C 1.0255(19) -0.1438(19) 0.1039(7) 0.075(6) Uani 1 1 d . U . . .
H7H1 H 1.0758 -0.1769 0.1182 0.090 Uiso 1 1 calc R U . . .
H7H2 H 0.9811 -0.1972 0.0959 0.090 Uiso 1 1 calc R U . . .
C8H C 0.9633(18) -0.067(2) 0.1234(6) 0.076(6) Uani 1 1 d . U . . .
H8H1 H 0.8989 -0.0525 0.1127 0.091 Uiso 1 1 calc R U . . .
H8H2 H 0.9453 -0.0922 0.1476 0.091 Uiso 1 1 calc R U . . .
C9H C 0.772(2) 0.089(2) 0.2271(8) 0.094(8) Uani 1 1 d . U . . .
H9H1 H 0.7049 0.0735 0.2188 0.113 Uiso 1 1 calc R U . . .
H9H2 H 0.7680 0.1563 0.2377 0.113 Uiso 1 1 calc R U . . .
C10H C 0.8022(19) 0.005(2) 0.2528(6) 0.075(6) Uani 1 1 d . U . . .
H10O H 0.7510 -0.0518 0.2552 0.090 Uiso 1 1 calc R U . . .
H10P H 0.8067 0.0323 0.2758 0.090 Uiso 1 1 calc R U . . .
C11H C 0.9128(15) -0.0356(16) 0.2371(5) 0.057(5) Uani 1 1 d . U . . .
H11K H 0.9604 -0.0453 0.2551 0.068 Uiso 1 1 calc R U . . .
H11L H 0.9067 -0.1005 0.2254 0.068 Uiso 1 1 calc R U . . .
C12H C 0.9465(15) 0.0506(18) 0.2119(6) 0.064(5) Uani 1 1 d . U . . .
H12O H 0.9804 0.1051 0.2235 0.076 Uiso 1 1 calc R U . . .
H12P H 0.9953 0.0262 0.1930 0.076 Uiso 1 1 calc R U . . .
C13H C 0.9961(19) 0.352(2) 0.2355(6) 0.080(6) Uani 1 1 d . U . . .
H13I H 1.0647 0.3833 0.2288 0.096 Uiso 1 1 calc R U . . .
H13J H 1.0053 0.2846 0.2476 0.096 Uiso 1 1 calc R U . . .
C14H C 0.9283(18) 0.423(2) 0.2591(6) 0.071(6) Uani 1 1 d . U . . .
H14M H 0.8904 0.3836 0.2787 0.086 Uiso 1 1 calc R U . . .
H14N H 0.9699 0.4770 0.2680 0.086 Uiso 1 1 calc R U . . .
C15H C 0.857(2) 0.467(2) 0.2348(7) 0.085(7) Uani 1 1 d . U . . .
H15I H 0.8876 0.5271 0.2212 0.102 Uiso 1 1 calc R U . . .
H15J H 0.7902 0.4852 0.2470 0.102 Uiso 1 1 calc R U . . .
C16H C 0.8478(17) 0.3770(19) 0.2128(6) 0.072(6) Uani 1 1 d . U . . .
H16I H 0.8020 0.3238 0.2252 0.086 Uiso 1 1 calc R U . . .
H16J H 0.8193 0.3988 0.1910 0.086 Uiso 1 1 calc R U . . .
O5H O 0.809(3) 0.4282(19) 0.1161(9) 0.070(6) Uani 0.5 1 d D U P G 1
C17H C 0.865(3) 0.528(2) 0.1201(12) 0.071(6) Uani 0.5 1 d D U P G 1
H17I H 0.9351 0.5261 0.1081 0.085 Uiso 0.5 1 calc R U P G 1
H17J H 0.8695 0.5387 0.1448 0.085 Uiso 0.5 1 calc R U P G 1
C18H C 0.803(3) 0.6158(18) 0.1041(12) 0.069(6) Uani 0.5 1 d D U P G 1
H18M H 0.7748 0.6619 0.1221 0.083 Uiso 0.5 1 calc R U P G 1
H18N H 0.8473 0.6565 0.0864 0.083 Uiso 0.5 1 calc R U P G 1
C19H C 0.714(2) 0.566(2) 0.0875(10) 0.068(6) Uani 0.5 1 d D U P G 1
H19I H 0.7198 0.5843 0.0624 0.081 Uiso 0.5 1 calc R U P G 1
H19J H 0.6469 0.5907 0.0980 0.081 Uiso 0.5 1 calc R U P G 1
C20H C 0.722(3) 0.449(2) 0.0938(11) 0.070(6) Uani 0.5 1 d D U P G 1
H20M H 0.6570 0.4209 0.1056 0.084 Uiso 0.5 1 calc R U P G 1
H20N H 0.7368 0.4157 0.0716 0.084 Uiso 0.5 1 calc R U P G 1
O5H' O 0.816(3) 0.448(2) 0.1244(9) 0.082(7) Uani 0.5 1 d D U P G 2
C17Q C 0.851(4) 0.558(3) 0.1270(11) 0.082(7) Uani 0.5 1 d D U P G 2
H17K H 0.9274 0.5610 0.1262 0.099 Uiso 0.5 1 calc R U P G 2
H17L H 0.8214 0.5855 0.1490 0.099 Uiso 0.5 1 calc R U P G 2
C18Q C 0.815(5) 0.622(2) 0.0960(12) 0.083(7) Uani 0.5 1 d D U P G 2
H18O H 0.7658 0.6752 0.1044 0.100 Uiso 0.5 1 calc R U P G 2
H18P H 0.8745 0.6566 0.0824 0.100 Uiso 0.5 1 calc R U P G 2
C19Q C 0.763(4) 0.548(3) 0.0736(10) 0.084(7) Uani 0.5 1 d D U P G 2
H19K H 0.8010 0.5473 0.0503 0.100 Uiso 0.5 1 calc R U P G 2
H19L H 0.6914 0.5699 0.0712 0.100 Uiso 0.5 1 calc R U P G 2
C20Q C 0.764(4) 0.440(2) 0.0920(10) 0.083(7) Uani 0.5 1 d D U P G 2
H20O H 0.6924 0.4148 0.0978 0.099 Uiso 0.5 1 calc R U P G 2
H20P H 0.8012 0.3916 0.0766 0.099 Uiso 0.5 1 calc R U P G 2
C21H C 1.1392(16) 0.4292(16) 0.1422(6) 0.063(5) Uani 1 1 d . U . . .
H21I H 1.1643 0.4962 0.1317 0.076 Uiso 1 1 calc R U . . .
H21J H 1.0763 0.4404 0.1580 0.076 Uiso 1 1 calc R U . . .
C22H C 1.2137(17) 0.3824(18) 0.1600(6) 0.068(5) Uani 1 1 d . U . . .
H22M H 1.1838 0.3285 0.1768 0.081 Uiso 1 1 calc R U . . .
H22N H 1.2514 0.4326 0.1722 0.081 Uiso 1 1 calc R U . . .
C23H C 1.2903(16) 0.3319(19) 0.1277(6) 0.068(5) Uani 1 1 d . U . . .
H23I H 1.3413 0.3820 0.1164 0.081 Uiso 1 1 calc R U . . .
H23J H 1.3259 0.2695 0.1356 0.081 Uiso 1 1 calc R U . . .
C24H C 1.2105(18) 0.3086(19) 0.1054(6) 0.073(6) Uani 1 1 d . U . . .
H24I H 1.2353 0.3294 0.0812 0.087 Uiso 1 1 calc R U . . .
H24J H 1.1983 0.2337 0.1067 0.087 Uiso 1 1 calc R U . . .
O7H O 0.7089(17) 0.162(2) 0.1184(7) 0.074(5) Uani 0.5 1 d D U P G 1
C25H C 0.605(2) 0.199(2) 0.1100(11) 0.076(5) Uani 0.5 1 d D U P G 1
H25G H 0.6061 0.2170 0.0850 0.091 Uiso 0.5 1 calc R U P G 1
H25H H 0.5848 0.2608 0.1229 0.091 Uiso 0.5 1 calc R U P G 1
C26H C 0.5262(17) 0.112(3) 0.1206(13) 0.075(5) Uani 0.5 1 d D U P G 1
H26K H 0.4704 0.1353 0.1374 0.091 Uiso 0.5 1 calc R U P G 1
H26L H 0.4953 0.0887 0.1001 0.091 Uiso 0.5 1 calc R U P G 1
C27H C 0.585(2) 0.023(2) 0.1369(11) 0.074(5) Uani 0.5 1 d D U P G 1
H27G H 0.5714 -0.0421 0.1262 0.089 Uiso 0.5 1 calc R U P G 1
H27H H 0.5639 0.0148 0.1620 0.089 Uiso 0.5 1 calc R U P G 1
C28H C 0.701(2) 0.051(3) 0.1303(16) 0.073(5) Uani 0.5 1 d D U P G 1
H28K H 0.7349 0.0391 0.1518 0.088 Uiso 0.5 1 calc R U P G 1
H28L H 0.7357 0.0079 0.1124 0.088 Uiso 0.5 1 calc R U P G 1
O7H' O 0.7366(14) 0.114(2) 0.1072(7) 0.067(5) Uani 0.5 1 d D U P G 2
C25Q C 0.649(2) 0.171(3) 0.0921(8) 0.065(5) Uani 0.5 1 d D U P G 2
H25I H 0.6423 0.1496 0.0684 0.078 Uiso 0.5 1 calc R U P G 2
H25J H 0.6625 0.2461 0.0909 0.078 Uiso 0.5 1 calc R U P G 2
C26Q C 0.5495(16) 0.146(3) 0.1160(9) 0.065(5) Uani 0.5 1 d D U P G 2
H26M H 0.5241 0.2072 0.1279 0.078 Uiso 0.5 1 calc R U P G 2
H26N H 0.4953 0.1214 0.1023 0.078 Uiso 0.5 1 calc R U P G 2
C27Q C 0.576(2) 0.061(3) 0.1424(8) 0.065(5) Uani 0.5 1 d D U P G 2
H27I H 0.5339 -0.0008 0.1406 0.078 Uiso 0.5 1 calc R U P G 2
H27J H 0.5628 0.0850 0.1662 0.078 Uiso 0.5 1 calc R U P G 2
C28Q C 0.692(2) 0.036(3) 0.1343(12) 0.065(5) Uani 0.5 1 d D U P G 2
H28M H 0.7273 0.0397 0.1555 0.078 Uiso 0.5 1 calc R U P G 2
H28N H 0.6998 -0.0335 0.1257 0.078 Uiso 0.5 1 calc R U P G 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
B1A C1A 1.64(2) . ?
B1A C17A 1.65(2) . ?
B1A C25A 1.65(2) . ?
B1A C9A 1.67(2) . ?
C1A C6A 1.37(2) . ?
C1A C2A 1.42(2) . ?
C2A C3A 1.39(2) . ?
C3A C4A 1.39(2) . ?
C3A C7A 1.48(2) . ?
C4A C5A 1.42(2) . ?
C5A C6A 1.42(2) . ?
C5A C8A 1.50(3) . ?
C7A F1A' 1.27(4) . ?
C7A F2A' 1.28(3) . ?
C7A F2A 1.375(13) . ?
C7A F1A 1.382(13) . ?
C7A F3A 1.387(13) . ?
C7A F3A' 1.40(3) . ?
C8A F4A' 1.26(2) . ?
C8A F5A' 1.31(2) . ?
C8A F6A' 1.38(2) . ?
C8A F6A 1.386(14) . ?
C8A F4A 1.389(14) . ?
C8A F5A 1.390(14) . ?
C9A C10A 1.34(2) . ?
C9A C14A 1.423(18) . ?
C10A C11A 1.42(2) . ?
C11A C12A 1.385(19) . ?
C11A C15A 1.41(2) . ?
C12A C13A 1.40(2) . ?
C13A C14A 1.41(2) . ?
C13A C16A 1.462(18) . ?
C15A F7A' 1.27(4) . ?
C15A F8A' 1.34(3) . ?
C15A F9A 1.370(12) . ?
C15A F8A 1.372(12) . ?
C15A F7A 1.379(12) . ?
C15A F9A' 1.45(4) . ?
C16A F12R 1.34(2) . ?
C16A F10R 1.34(2) . ?
C16A F11A 1.383(14) . ?
C16A F11R 1.391(19) . ?
C16A F12A 1.392(14) . ?
C16A F10A 1.393(14) . ?
C17A C22A 1.45(2) . ?
C17A C18A 1.45(2) . ?
C18A C19A 1.46(2) . ?
C19A C20A 1.35(3) . ?
C19A C23A 1.45(2) . ?
C20A C21A 1.41(2) . ?
C21A C22A 1.37(2) . ?
C21A C24A 1.52(3) . ?
C23A F13R 1.23(2) . ?
C23A F14R 1.36(2) . ?
C23A F15A 1.381(14) . ?
C23A F13A 1.384(14) . ?
C23A F14A 1.393(14) . ?
C23A F15R 1.41(2) . ?
C24A F18R 1.31(2) . ?
C24A F16R 1.31(2) . ?
C24A F17R 1.33(2) . ?
C24A F17A 1.386(14) . ?
C24A F18A 1.387(14) . ?
C24A F16A 1.388(14) . ?
C25A C30A 1.41(2) . ?
C25A C26A 1.43(2) . ?
C26A C27A 1.31(2) . ?
C27A C28A 1.42(2) . ?
C27A C31A 1.50(3) . ?
C28A C29A 1.37(2) . ?
C29A C30A 1.35(2) . ?
C29A C32A 1.47(2) . ?
C31A F21R 1.30(2) . ?
C31A F19R 1.33(2) . ?
C31A F20R 1.35(2) . ?
C31A F21A 1.383(14) . ?
C31A F20A 1.384(14) . ?
C31A F19A 1.386(14) . ?
C32A F23R 1.29(5) . ?
C32A F22R 1.34(4) . ?
C32A F23A 1.367(12) . ?
C32A F24A 1.371(12) . ?
C32A F22A 1.377(12) . ?
C32A F24R 1.44(5) . ?
F15A F9D 1.78(4) 1_556 ?
B1B C25B 1.620(16) . ?
B1B C9B 1.630(17) . ?
B1B C1B 1.645(18) . ?
B1B C17B 1.647(15) . ?
C1B C2B 1.367(18) . ?
C1B C6B 1.375(16) . ?
C2B C3B 1.424(18) . ?
C3B C4B 1.351(17) . ?
C3B C7B 1.474(18) . ?
C4B C5B 1.440(18) . ?
C5B C6B 1.354(18) . ?
C5B C8B 1.503(16) . ?
C7B F2B' 1.35(2) . ?
C7B F2B 1.369(19) . ?
C7B F3B' 1.38(2) . ?
C7B F1B 1.381(19) . ?
C7B F3B 1.386(17) . ?
C7B F1B' 1.40(2) . ?
C9B C10B 1.380(17) . ?
C9B C14B 1.447(18) . ?
C10B C11B 1.393(18) . ?
C11B C12B 1.37(2) . ?
C11B C15B 1.487(16) . ?
C12B C13B 1.366(18) . ?
C13B C14B 1.372(18) . ?
C13B C16B 1.55(2) . ?
C15B F9B' 1.26(3) . ?
C15B F8B' 1.34(2) . ?
C15B F7B 1.373(12) . ?
C15B F9B 1.375(13) . ?
C15B F8B 1.383(12) . ?
C15B F7B' 1.43(2) . ?
C16B F12U 1.28(2) . ?
C16B F10U 1.31(2) . ?
C16B F11U 1.35(2) . ?
C16B F11B 1.374(13) . ?
C16B F12B 1.378(13) . ?
C16B F10B 1.384(13) . ?
C17B C22B 1.392(14) . ?
C17B C18B 1.417(15) . ?
C18B C19B 1.383(14) . ?
C19B C20B 1.397(17) . ?
C19B C23B 1.482(16) . ?
C20B C21B 1.371(19) . ?
C21B C22B 1.412(16) . ?
C21B C24B 1.485(15) . ?
C23B F15U 1.30(2) . ?
C23B F13U 1.365(18) . ?
C23B F15B 1.366(13) . ?
C23B F13B 1.385(13) . ?
C23B F14B 1.399(12) . ?
C23B F14U 1.42(2) . ?
C24B F16U 1.11(3) . ?
C24B F17B 1.364(12) . ?
C24B F18U 1.37(4) . ?
C24B F16B 1.378(12) . ?
C24B F18B 1.378(13) . ?
C24B F17U 1.40(3) . ?
C25B C30B 1.370(16) . ?
C25B C26B 1.388(16) . ?
C26B C27B 1.415(17) . ?
C27B C28B 1.398(18) . ?
C27B C31B 1.481(16) . ?
C28B C29B 1.369(18) . ?
C29B C30B 1.446(16) . ?
C29B C32B 1.486(18) . ?
C31B F19U 1.24(3) . ?
C31B F20U 1.28(3) . ?
C31B F21U 1.34(3) . ?
C31B F21B 1.356(11) . ?
C31B F20B 1.370(11) . ?
C31B F19B 1.376(12) . ?
C32B F23U 1.30(3) . ?
C32B F24U 1.31(2) . ?
C32B F22B 1.378(13) . ?
C32B F23B 1.383(13) . ?
C32B F24B 1.388(13) . ?
C32B F22U 1.39(2) . ?
C8B F4Y 1.22(3) . ?
C8B F5Y 1.35(3) . ?
C8B F5B 1.369(12) . ?
C8B F4B 1.378(13) . ?
C8B F6B 1.387(13) . ?
C8B F6Y 1.46(3) . ?
F13B F15U 0.61(2) . ?
F14B F13U 0.53(2) . ?
F15B F14U 0.54(2) . ?
F15B F15U 1.75(3) . ?
B1C C25C 1.597(16) . ?
B1C C9C 1.641(16) . ?
B1C C1C 1.645(15) . ?
B1C C17C 1.667(17) . ?
C1C C6C 1.384(15) . ?
C1C C2C 1.394(16) . ?
C2C C3C 1.427(14) . ?
C3C C4C 1.379(16) . ?
C3C C7C 1.477(16) . ?
C4C C5C 1.389(17) . ?
C5C C6C 1.403(15) . ?
C5C C8C 1.544(16) . ?
C8C F4C' 1.22(3) . ?
C8C F5C 1.365(12) . ?
C8C F4C 1.368(12) . ?
C8C F5C' 1.37(2) . ?
C8C F6C 1.387(12) . ?
C8C F6C' 1.41(3) . ?
C9C C14C 1.404(15) . ?
C9C C10C 1.431(15) . ?
C10C C11C 1.404(15) . ?
C11C C12C 1.375(16) . ?
C11C C15C 1.540(16) . ?
C12C C13C 1.426(17) . ?
C13C C14C 1.351(15) . ?
C13C C16C 1.505(14) . ?
C15C F7C' 1.329(19) . ?
C15C F9C' 1.353(18) . ?
C15C F8C' 1.36(2) . ?
C15C F7C 1.380(13) . ?
C15C F8C 1.382(13) . ?
C15C F9C 1.390(13) . ?
C16C F12X 1.32(3) . ?
C16C F10X 1.35(3) . ?
C16C F11C 1.349(11) . ?
C16C F12C 1.379(12) . ?
C16C F11X 1.38(3) . ?
C16C F10C 1.387(12) . ?
C17C C22C 1.404(15) . ?
C17C C18C 1.440(16) . ?
C18C C19C 1.318(18) . ?
C19C C20C 1.382(16) . ?
C19C C23C 1.547(18) . ?
C20C C21C 1.451(18) . ?
C21C C22C 1.358(19) . ?
C21C C24C 1.480(17) . ?
C24C F18X 1.33(2) . ?
C24C F16X 1.34(2) . ?
C24C F17X 1.36(2) . ?
C24C F16C 1.366(13) . ?
C24C F18C 1.375(13) . ?
C24C F17C 1.396(12) . ?
C25C C30C 1.394(16) . ?
C25C C26C 1.396(13) . ?
C26C C27C 1.393(15) . ?
C27C C28C 1.430(19) . ?
C27C C31C 1.523(14) . ?
C28C C29C 1.390(15) . ?
C29C C30C 1.381(15) . ?
C29C C32C 1.475(18) . ?
C31C F19X 1.333(17) . ?
C31C F21X 1.342(15) . ?
C31C F20X 1.346(18) . ?
C31C F20C 1.369(13) . ?
C31C F21C 1.373(13) . ?
C31C F19C 1.383(13) . ?
C32C F24X 1.303(19) . ?
C32C F23C 1.367(13) . ?
C32C F22C 1.380(13) . ?
C32C F23X 1.386(19) . ?
C32C F22X 1.40(2) . ?
C32C F24C 1.400(12) . ?
C7C F1C' 1.21(3) . ?
C7C F3C 1.375(11) . ?
C7C F2C 1.387(12) . ?
C7C F1C 1.388(12) . ?
C7C F3C' 1.40(3) . ?
C7C F2C' 1.46(3) . ?
C23C F15X 1.22(3) . ?
C23C F14X 1.35(2) . ?
C23C F13C 1.360(12) . ?
C23C F15C 1.382(12) . ?
C23C F14C 1.389(12) . ?
C23C F13X 1.48(2) . ?
B1D C17D 1.58(3) . ?
B1D C25D 1.64(3) . ?
B1D C1D 1.65(2) . ?
B1D C9D 1.73(2) . ?
C1D C2D 1.41(2) . ?
C1D C6D 1.42(2) . ?
C2D C3D 1.39(2) . ?
C3D C7D 1.41(2) . ?
C3D C4D 1.41(3) . ?
C4D C5D 1.37(2) . ?
C5D C6D 1.32(2) . ?
C5D C8D 1.56(3) . ?
C7D F2D 1.20(2) . ?
C7D F3D 1.30(2) . ?
C7D F1D 1.46(3) . ?
C8D F4D 1.21(2) . ?
C8D F5D 1.30(2) . ?
C8D F6D 1.35(2) . ?
C9D C10D 1.40(3) . ?
C9D C14D 1.41(2) . ?
C10D C11D 1.39(2) . ?
C11D C12D 1.40(2) . ?
C11D C15D 1.53(3) . ?
C12D C13D 1.37(3) . ?
C13D C14D 1.36(2) . ?
C13D C16D 1.42(2) . ?
C15D F8D' 1.28(2) . ?
C15D F9D' 1.31(2) . ?
C15D F7D' 1.31(2) . ?
C15D F7D 1.388(14) . ?
C15D F9D 1.390(14) . ?
C15D F8D 1.391(14) . ?
C17D C22D 1.34(2) . ?
C17D C18D 1.44(2) . ?
C18D C19D 1.43(2) . ?
C19D C20D 1.31(2) . ?
C19D C23D 1.46(2) . ?
C20D C21D 1.40(2) . ?
C21D C24D 1.42(2) . ?
C21D C22D 1.48(2) . ?
C24D F18W 1.30(2) . ?
C24D F17W 1.30(2) . ?
C24D F16W 1.36(2) . ?
C24D F18D 1.371(13) . ?
C24D F16D 1.374(14) . ?
C24D F17D 1.390(14) . ?
C25D C30D 1.33(2) . ?
C25D C26D 1.39(2) . ?
C26D C27D 1.44(2) . ?
C27D C28D 1.34(3) . ?
C27D C31D 1.45(3) . ?
C28D C29D 1.43(3) . ?
C29D C30D 1.38(2) . ?
C29D C32D 1.42(3) . ?
C31D F20M 1.27(3) . ?
C31D F19M 1.32(4) . ?
C31D F21D 1.359(13) . ?
C31D F20D 1.385(13) . ?
C31D F19D 1.387(13) . ?
C31D F21M 1.45(3) . ?
C32D F22M 1.28(2) . ?
C32D F23M 1.31(2) . ?
C32D F23D 1.379(14) . ?
C32D F24D 1.382(14) . ?
C32D F22D 1.383(14) . ?
C32D F24M 1.41(3) . ?
F9D F15A 1.78(4) 1_554 ?
C16D F10D 1.370(13) . ?
C16D F12D 1.380(13) . ?
C16D F11W 1.384(14) . ?
C16D F12W 1.384(14) . ?
C16D F11D 1.385(13) . ?
C16D F10W 1.388(14) . ?
C23D F15W 1.31(3) . ?
C23D F14W 1.34(2) . ?
C23D F13D 1.375(13) . ?
C23D F14D 1.382(13) . ?
C23D F13W 1.39(2) . ?
C23D F15D 1.392(13) . ?
Cs1E O5E 2.90(2) . ?
Cs1E O6E' 2.999(14) . ?
Cs1E O1E 3.00(3) . ?
Cs1E O6E 3.044(19) . ?
Cs1E O4E 3.08(2) . ?
Cs1E O2E 3.100(14) . ?
Cs1E O5E' 3.12(3) . ?
Cs1E O3E 3.153(12) . ?
Cs1E O7E 3.159(13) . ?
Cs1E O4E' 3.16(3) . ?
Cs1E O1E' 3.34(3) . ?
Cs1E C21R 3.49(7) . ?
O2E C8E 1.36(3) . ?
O2E C5E 1.44(2) . ?
O3E C9E 1.44(2) . ?
O3E C12E 1.44(2) . ?
O7E C28E 1.40(3) . ?
O7E C25E 1.45(2) . ?
O1E C1E 1.509(12) . ?
O1E C4E 1.521(13) . ?
C1E C2E 1.540(12) . ?
C2E C3E 1.547(12) . ?
C3E C4E 1.559(13) . ?
O1E' C1E' 1.510(12) . ?
O1E' C4E' 1.513(12) . ?
C1E' C2E' 1.551(13) . ?
C2E' C3E' 1.542(12) . ?
C3E' C4E' 1.558(12) . ?
C5E C6E 1.51(3) . ?
C6E C7E 1.46(3) . ?
C7E C8E 1.63(2) . ?
C9E C10E 1.50(2) . ?
C10E C11E 1.45(2) . ?
C11E C12E 1.54(3) . ?
O4E C13E 1.506(12) . ?
O4E C16E 1.507(12) . ?
C13E C14E 1.556(12) . ?
C14E C15E 1.542(12) . ?
C15E C16E 1.549(12) . ?
O4E' C16I 1.508(12) . ?
O4E' C13I 1.512(12) . ?
C13I C14I 1.559(12) . ?
C14I C15I 1.533(12) . ?
C15I C16I 1.548(12) . ?
O5E C20E 1.508(12) . ?
O5E C17E 1.513(12) . ?
C17E C18E 1.541(12) . ?
C18E C19E 1.545(12) . ?
C19E C20E 1.556(12) . ?
O5E' C20I 1.507(12) . ?
O5E' C17I 1.510(12) . ?
C17I C18I 1.547(12) . ?
C18I C19I 1.541(12) . ?
C19I C20I 1.554(12) . ?
O6E C24E 1.487(13) . ?
O6E C21E 1.490(12) . ?
C21E C22E 1.546(13) . ?
C22E C23E 1.538(13) . ?
C23E C24E 1.534(13) . ?
O6E' C21R 1.473(14) . ?
O6E' C24R 1.676(13) . ?
C21R C22R 1.525(14) . ?
C22R C23R 1.527(14) . ?
C23R C24R 1.521(14) . ?
C25E C26E 1.50(2) . ?
C26E C27E 1.459(13) . ?
C27E C28E 1.53(3) . ?
Cs1F O4F 2.962(11) . ?
Cs1F O3F' 3.04(3) . ?
Cs1F O2F 3.050(12) . ?
Cs1F O7F 3.109(10) . ?
Cs1F O5F 3.110(12) . ?
Cs1F O1F 3.132(11) . ?
Cs1F O3F 3.142(14) . ?
Cs1F O6F 3.162(13) . ?
Cs1F C20F 3.872(12) . ?
O1F C4F 1.34(3) . ?
O1F C1F 1.40(2) . ?
O2F C5F 1.43(2) . ?
O2F C8F 1.49(2) . ?
O4F C16F 1.38(2) . ?
O4F C13F 1.459(18) . ?
O5F C17F 1.401(19) . ?
O5F C20F 1.433(14) . ?
O6F C21F 1.34(2) . ?
O6F C24F 1.41(2) . ?
O7F C28F 1.41(2) . ?
O7F C25F 1.476(19) . ?
C1F C2F 1.44(3) . ?
C2F C3F 1.54(3) . ?
C3F C4F 1.50(3) . ?
C5F C6F 1.48(2) . ?
C6F C7F 1.60(3) . ?
C7F C8F 1.39(3) . ?
O3F C12F 1.507(11) . ?
O3F C9F 1.508(11) . ?
C9F C10F 1.550(11) . ?
C10F C11F 1.534(11) . ?
C11F C12F 1.562(11) . ?
O3F' C12J 1.49(3) . ?
O3F' C9F' 1.50(3) . ?
C9F' C10J 1.53(3) . ?
C10J C11J 1.51(3) . ?
C11J C12J 1.57(3) . ?
C13F C14F 1.48(2) . ?
C14F C15F 1.48(3) . ?
C15F C16F 1.51(3) . ?
C17F C18F 1.50(2) . ?
C18F C19F 1.53(2) . ?
C19F C20F 1.53(2) . ?
C21F C22F 1.53(3) . ?
C22F C23F 1.475(13) . ?
C23F C24F 1.47(2) . ?
C25F C26F 1.48(2) . ?
C26F C27F 1.50(2) . ?
C27F C28F 1.54(2) . ?
Cs1G O3G' 2.97(2) . ?
Cs1G O3G 2.978(17) . ?
Cs1G O6G' 3.06(5) . ?
Cs1G O5G 3.078(11) . ?
Cs1G O7G 3.083(12) . ?
Cs1G O4G 3.123(12) . ?
Cs1G O1G 3.123(10) . ?
Cs1G O6G 3.16(2) . ?
Cs1G O2G 3.196(11) . ?
Cs1G C24G 3.81(2) . ?
Cs1G C9G' 3.88(3) . ?
Cs1G C24P 3.88(5) . ?
O1G C1G 1.458(17) . ?
O1G C4G 1.47(2) . ?
O2G C8G 1.379(19) . ?
O2G C5G 1.417(19) . ?
O4G C13G 1.43(2) . ?
O4G C16G 1.475(18) . ?
O5G C20G 1.37(2) . ?
O5G C17G 1.434(18) . ?
O7G C25G 1.352(19) . ?
O7G C28G 1.50(2) . ?
C1G C2G 1.48(3) . ?
C2G C3G 1.49(2) . ?
C3G C4G 1.51(2) . ?
C5G C6G 1.49(2) . ?
C6G C7G 1.37(3) . ?
C7G C8G 1.55(3) . ?
O3G C9G 1.509(12) . ?
O3G C12G 1.512(12) . ?
C9G C10G 1.551(12) . ?
C10G C11G 1.532(13) . ?
C11G C12G 1.553(13) . ?
O3G' C9G' 1.509(12) . ?
O3G' C12P 1.510(12) . ?
C9G' C10P 1.550(12) . ?
C10P C11P 1.539(13) . ?
C11P C12P 1.547(13) . ?
C13G C14G 1.48(2) . ?
C14G C15G 1.50(3) . ?
C15G C16G 1.54(3) . ?
C17G C18G 1.50(2) . ?
C18G C19G 1.48(2) . ?
C19G C20G 1.535(19) . ?
O6G C24G 1.511(12) . ?
O6G C21G 1.511(12) . ?
C21G C22G 1.557(12) . ?
C22G C23G 1.553(12) . ?
C23G C24G 1.556(12) . ?
O6G' C24P 1.507(12) . ?
O6G' C21P 1.511(12) . ?
C21P C22P 1.550(13) . ?
C22P C23P 1.546(12) . ?
C23P C24P 1.549(12) . ?
C25G C26G 1.60(2) . ?
C26G C27G 1.40(3) . ?
C27G C28G 1.53(2) . ?
Cs1H C1H' 2.82(7) . ?
Cs1H O1H 2.937(16) . ?
Cs1H O5H 3.04(2) . ?
Cs1H O3H 3.056(14) . ?
Cs1H O7H 3.07(2) . ?
Cs1H O6H 3.074(15) . ?
Cs1H O5H' 3.15(3) . ?
Cs1H O4H 3.149(15) . ?
Cs1H O2H 3.152(18) . ?
Cs1H O7H' 3.20(2) . ?
Cs1H O1H' 3.23(7) . ?
Cs1H C12H 3.74(2) . ?
O2H C8H 1.36(3) . ?
O2H C5H 1.45(3) . ?
O3H C12H 1.43(2) . ?
O3H C9H 1.46(3) . ?
O4H C16H 1.33(3) . ?
O4H C13H 1.41(2) . ?
O6H C24H 1.41(3) . ?
O6H C21H 1.50(2) . ?
O1H C4H 1.488(12) . ?
O1H C1H 1.491(12) . ?
C1H C2H 1.538(12) . ?
C2H C3H 1.534(13) . ?
C3H C4H 1.545(12) . ?
O1H' C4H' 1.48(3) . ?
O1H' C1H' 1.48(3) . ?
C1H' C2H' 1.54(3) . ?
C2H' C3H' 1.54(3) . ?
C3H' C4H' 1.55(3) . ?
C5H C6H 1.59(3) . ?
C6H C7H 1.47(3) . ?
C7H C8H 1.48(3) . ?
C9H C10H 1.53(4) . ?
C10H C11H 1.61(3) . ?
C11H C12H 1.49(3) . ?
C13H C14H 1.55(4) . ?
C14H C15H 1.48(3) . ?
C15H C16H 1.50(4) . ?
O5H C20H 1.510(12) . ?
O5H C17H 1.515(12) . ?
C17H C18H 1.549(12) . ?
C18H C19H 1.539(12) . ?
C19H C20H 1.547(12) . ?
O5H' C20Q 1.506(12) . ?
O5H' C17Q 1.517(12) . ?
C17Q C18Q 1.550(12) . ?
C18Q C19Q 1.538(12) . ?
C19Q C20Q 1.549(12) . ?
C21H C22H 1.38(3) . ?
C22H C23H 1.69(3) . ?
C23H C24H 1.46(3) . ?
O7H C25H 1.506(12) . ?
O7H C28H 1.508(12) . ?
C25H C26H 1.549(12) . ?
C26H C27H 1.538(12) . ?
C27H C28H 1.551(12) . ?
O7H' C28Q 1.508(12) . ?
O7H' C25Q 1.516(12) . ?
C25Q C26Q 1.548(12) . ?
C26Q C27Q 1.538(12) . ?
C27Q C28Q 1.545(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A B1A C17A 104.7(13) . . ?
C1A B1A C25A 113.0(11) . . ?
C17A B1A C25A 109.2(13) . . ?
C1A B1A C9A 111.8(13) . . ?
C17A B1A C9A 113.8(12) . . ?
C25A B1A C9A 104.6(13) . . ?
C6A C1A C2A 115.7(14) . . ?
C6A C1A B1A 123.1(13) . . ?
C2A C1A B1A 120.4(14) . . ?
C3A C2A C1A 123.6(15) . . ?
C4A C3A C2A 119.1(15) . . ?
C4A C3A C7A 120.5(14) . . ?
C2A C3A C7A 120.4(15) . . ?
C3A C4A C5A 119.7(14) . . ?
C4A C5A C6A 118.7(16) . . ?
C4A C5A C8A 122.0(15) . . ?
C6A C5A C8A 119.3(15) . . ?
C1A C6A C5A 123.1(16) . . ?
F1A' C7A F2A' 113(2) . . ?
F2A C7A F1A 104.3(19) . . ?
F2A C7A F3A 102.0(19) . . ?
F1A C7A F3A 103.4(18) . . ?
F1A' C7A F3A' 110(3) . . ?
F2A' C7A F3A' 102(2) . . ?
F1A' C7A C3A 118(2) . . ?
F2A' C7A C3A 106.8(19) . . ?
F2A C7A C3A 119.1(17) . . ?
F1A C7A C3A 107.6(18) . . ?
F3A C7A C3A 118.7(18) . . ?
F3A' C7A C3A 105.1(19) . . ?
F4A' C8A F5A' 111.4(18) . . ?
F4A' C8A F6A' 108.0(19) . . ?
F5A' C8A F6A' 105.0(17) . . ?
F6A C8A F4A 101(3) . . ?
F6A C8A F5A 102(3) . . ?
F4A C8A F5A 99(3) . . ?
F4A' C8A C5A 111.6(17) . . ?
F5A' C8A C5A 110.7(16) . . ?
F6A' C8A C5A 109.8(17) . . ?
F6A C8A C5A 116(3) . . ?
F4A C8A C5A 124(3) . . ?
F5A C8A C5A 111(3) . . ?
C10A C9A C14A 118.2(13) . . ?
C10A C9A B1A 121.9(12) . . ?
C14A C9A B1A 119.6(13) . . ?
C9A C10A C11A 124.2(13) . . ?
C12A C11A C15A 121.6(13) . . ?
C12A C11A C10A 117.1(14) . . ?
C15A C11A C10A 121.2(13) . . ?
C11A C12A C13A 121.3(13) . . ?
C12A C13A C14A 118.9(13) . . ?
C12A C13A C16A 123.1(12) . . ?
C14A C13A C16A 117.9(13) . . ?
C13A C14A C9A 120.2(14) . . ?
F7A' C15A F8A' 105(3) . . ?
F9A C15A F8A 102.9(16) . . ?
F9A C15A F7A 103.3(14) . . ?
F8A C15A F7A 99.5(16) . . ?
F7A' C15A C11A 117(2) . . ?
F8A' C15A C11A 117.5(19) . . ?
F9A C15A C11A 116.4(13) . . ?
F8A C15A C11A 118.2(14) . . ?
F7A C15A C11A 114.1(13) . . ?
F7A' C15A F9A' 108(3) . . ?
F8A' C15A F9A' 96(2) . . ?
C11A C15A F9A' 111(2) . . ?
F12R C16A F10R 112.1(15) . . ?
F12R C16A F11R 106.2(13) . . ?
F10R C16A F11R 100.6(14) . . ?
F11A C16A F12A 108(3) . . ?
F11A C16A F10A 101(3) . . ?
F12A C16A F10A 105(3) . . ?
F12R C16A C13A 115.1(13) . . ?
F10R C16A C13A 111.4(12) . . ?
F11A C16A C13A 118(2) . . ?
F11R C16A C13A 110.3(13) . . ?
F12A C16A C13A 109(2) . . ?
F10A C16A C13A 116(2) . . ?
C22A C17A C18A 116.5(13) . . ?
C22A C17A B1A 125.5(12) . . ?
C18A C17A B1A 117.2(13) . . ?
C17A C18A C19A 117.9(15) . . ?
C20A C19A C23A 123.3(15) . . ?
C20A C19A C18A 122.7(16) . . ?
C23A C19A C18A 114.1(15) . . ?
C19A C20A C21A 119.2(16) . . ?
C22A C21A C20A 121.2(16) . . ?
C22A C21A C24A 117.7(15) . . ?
C20A C21A C24A 120.3(15) . . ?
C21A C22A C17A 122.2(15) . . ?
F13R C23A F14R 107(2) . . ?
F15A C23A F13A 105(3) . . ?
F15A C23A F14A 104(3) . . ?
F13A C23A F14A 98(3) . . ?
F13R C23A F15R 109.1(17) . . ?
F14R C23A F15R 102.6(16) . . ?
F13R C23A C19A 116.8(16) . . ?
F14R C23A C19A 113.3(15) . . ?
F15A C23A C19A 112(3) . . ?
F13A C23A C19A 123(3) . . ?
F14A C23A C19A 112(3) . . ?
F15R C23A C19A 106.9(15) . . ?
F18R C24A F16R 110.8(18) . . ?
F18R C24A F17R 106.9(18) . . ?
F16R C24A F17R 99.0(17) . . ?
F17A C24A F18A 102(3) . . ?
F17A C24A F16A 93(3) . . ?
F18A C24A F16A 104(3) . . ?
F18R C24A C21A 115.6(17) . . ?
F16R C24A C21A 114.6(17) . . ?
F17R C24A C21A 108.3(16) . . ?
F17A C24A C21A 114(4) . . ?
F18A C24A C21A 125(4) . . ?
F16A C24A C21A 113(4) . . ?
C30A C25A C26A 114.9(13) . . ?
C30A C25A B1A 120.9(13) . . ?
C26A C25A B1A 123.6(13) . . ?
C27A C26A C25A 121.6(15) . . ?
C26A C27A C28A 123.3(16) . . ?
C26A C27A C31A 118.6(15) . . ?
C28A C27A C31A 118.1(16) . . ?
C29A C28A C27A 115.5(15) . . ?
C30A C29A C28A 122.6(14) . . ?
C30A C29A C32A 119.4(15) . . ?
C28A C29A C32A 118.0(14) . . ?
C29A C30A C25A 122.0(14) . . ?
F21R C31A F19R 106.0(17) . . ?
F21R C31A F20R 101.2(18) . . ?
F19R C31A F20R 103.9(18) . . ?
F21A C31A F20A 100(3) . . ?
F21A C31A F19A 100(3) . . ?
F20A C31A F19A 100(3) . . ?
F21R C31A C27A 117.5(16) . . ?
F19R C31A C27A 114.7(17) . . ?
F20R C31A C27A 111.8(17) . . ?
F21A C31A C27A 124(4) . . ?
F20A C31A C27A 122(4) . . ?
F19A C31A C27A 105(4) . . ?
F23R C32A F22R 105(3) . . ?
F23A C32A F24A 106.3(14) . . ?
F23A C32A F22A 102.2(15) . . ?
F24A C32A F22A 101.5(16) . . ?
F23R C32A F24R 107(3) . . ?
F22R C32A F24R 98(3) . . ?
F23R C32A C29A 118(3) . . ?
F22R C32A C29A 115(2) . . ?
F23A C32A C29A 116.7(15) . . ?
F24A C32A C29A 115.8(13) . . ?
F22A C32A C29A 112.5(13) . . ?
F24R C32A C29A 112(3) . . ?
C23A F15A F9D 159(5) . 1_556 ?
C25B B1B C9B 103.9(9) . . ?
C25B B1B C1B 115.5(10) . . ?
C9B B1B C1B 111.0(9) . . ?
C25B B1B C17B 111.7(9) . . ?
C9B B1B C17B 112.8(10) . . ?
C1B B1B C17B 102.2(9) . . ?
C2B C1B C6B 117.0(12) . . ?
C2B C1B B1B 119.8(10) . . ?
C6B C1B B1B 122.9(11) . . ?
C1B C2B C3B 120.2(11) . . ?
C4B C3B C2B 121.9(11) . . ?
C4B C3B C7B 118.4(12) . . ?
C2B C3B C7B 119.5(11) . . ?
C3B C4B C5B 117.6(12) . . ?
C6B C5B C4B 118.2(10) . . ?
C6B C5B C8B 124.4(11) . . ?
C4B C5B C8B 117.4(11) . . ?
C5B C6B C1B 124.9(11) . . ?
F2B' C7B F3B' 109.2(16) . . ?
F2B C7B F1B 102.8(15) . . ?
F2B C7B F3B 112.0(16) . . ?
F1B C7B F3B 99.3(15) . . ?
F2B' C7B F1B' 104.2(16) . . ?
F3B' C7B F1B' 97.8(15) . . ?
F2B' C7B C3B 115.2(14) . . ?
F2B C7B C3B 114.5(15) . . ?
F3B' C7B C3B 116.9(13) . . ?
F1B C7B C3B 111.7(14) . . ?
F3B C7B C3B 114.8(13) . . ?
F1B' C7B C3B 111.5(14) . . ?
C10B C9B C14B 113.7(11) . . ?
C10B C9B B1B 125.4(12) . . ?
C14B C9B B1B 120.4(10) . . ?
C9B C10B C11B 123.6(13) . . ?
C12B C11B C10B 121.5(11) . . ?
C12B C11B C15B 118.6(11) . . ?
C10B C11B C15B 119.9(12) . . ?
C13B C12B C11B 116.6(12) . . ?
C12B C13B C14B 123.5(14) . . ?
C12B C13B C16B 119.6(13) . . ?
C14B C13B C16B 116.8(11) . . ?
C13B C14B C9B 121.0(11) . . ?
F9B' C15B F8B' 110.8(17) . . ?
F7B C15B F9B 107.5(16) . . ?
F7B C15B F8B 100.0(15) . . ?
F9B C15B F8B 105.1(16) . . ?
F9B' C15B F7B' 103.2(15) . . ?
F8B' C15B F7B' 97.4(15) . . ?
F9B' C15B C11B 118.7(16) . . ?
F8B' C15B C11B 115.9(13) . . ?
F7B C15B C11B 114.8(12) . . ?
F9B C15B C11B 114.8(17) . . ?
F8B C15B C11B 113.2(12) . . ?
F7B' C15B C11B 107.6(12) . . ?
F12U C16B F10U 110.7(17) . . ?
F12U C16B F11U 110.5(16) . . ?
F10U C16B F11U 108.3(17) . . ?
F11B C16B F12B 113(2) . . ?
F11B C16B F10B 102(2) . . ?
F12B C16B F10B 103(2) . . ?
F12U C16B C13B 112.0(15) . . ?
F10U C16B C13B 107.0(14) . . ?
F11U C16B C13B 108.3(13) . . ?
F11B C16B C13B 115.5(18) . . ?
F12B C16B C13B 114(2) . . ?
F10B C16B C13B 108.7(16) . . ?
C22B C17B C18B 117.6(9) . . ?
C22B C17B B1B 120.4(10) . . ?
C18B C17B B1B 121.8(9) . . ?
C19B C18B C17B 120.7(9) . . ?
C18B C19B C20B 121.8(11) . . ?
C18B C19B C23B 118.3(9) . . ?
C20B C19B C23B 119.9(10) . . ?
C21B C20B C19B 117.2(11) . . ?
C20B C21B C22B 122.5(10) . . ?
C20B C21B C24B 118.5(10) . . ?
C22B C21B C24B 119.0(11) . . ?
C17B C22B C21B 120.0(11) . . ?
F15U C23B F13U 107.9(13) . . ?
F15U C23B F15B 81.9(14) . . ?
F13U C23B F15B 116.8(15) . . ?
F15U C23B F13B 26.2(9) . . ?
F13U C23B F13B 87.6(13) . . ?
F15B C23B F13B 106.0(15) . . ?
F15U C23B F14B 122.2(15) . . ?
F13U C23B F14B 22.2(10) . . ?
F15B C23B F14B 100.1(15) . . ?
F13B C23B F14B 106.8(15) . . ?
F15U C23B F14U 103.0(12) . . ?
F13U C23B F14U 102.9(12) . . ?
F15B C23B F14U 22.2(10) . . ?
F13B C23B F14U 124.8(14) . . ?
F14B C23B F14U 82.8(13) . . ?
F15U C23B C19B 114.7(11) . . ?
F13U C23B C19B 115.3(11) . . ?
F15B C23B C19B 115.5(14) . . ?
F13B C23B C19B 111.6(13) . . ?
F14B C23B C19B 115.8(14) . . ?
F14U C23B C19B 111.8(12) . . ?
F16U C24B F18U 110(2) . . ?
F17B C24B F16B 102.8(13) . . ?
F17B C24B F18B 106.3(14) . . ?
F16B C24B F18B 106.4(14) . . ?
F16U C24B F17U 104(2) . . ?
F18U C24B F17U 103.9(19) . . ?
F16U C24B C21B 120.9(19) . . ?
F17B C24B C21B 112.7(11) . . ?
F18U C24B C21B 109.6(16) . . ?
F16B C24B C21B 113.2(11) . . ?
F18B C24B C21B 114.5(12) . . ?
F17U C24B C21B 106.5(14) . . ?
C30B C25B C26B 116.8(11) . . ?
C30B C25B B1B 119.5(10) . . ?
C26B C25B B1B 123.7(11) . . ?
C25B C26B C27B 122.2(12) . . ?
C28B C27B C26B 120.4(11) . . ?
C28B C27B C31B 121.4(11) . . ?
C26B C27B C31B 118.3(11) . . ?
C29B C28B C27B 118.4(11) . . ?
C28B C29B C30B 120.1(11) . . ?
C28B C29B C32B 121.6(11) . . ?
C30B C29B C32B 118.2(11) . . ?
C25B C30B C29B 122.1(11) . . ?
F19U C31B F20U 110(2) . . ?
F19U C31B F21U 105(2) . . ?
F20U C31B F21U 113(2) . . ?
F21B C31B F20B 111.4(13) . . ?
F21B C31B F19B 102.9(13) . . ?
F20B C31B F19B 101.3(14) . . ?
F19U C31B C27B 113(2) . . ?
F20U C31B C27B 106.8(18) . . ?
F21U C31B C27B 109.0(18) . . ?
F21B C31B C27B 112.4(11) . . ?
F20B C31B C27B 116.2(11) . . ?
F19B C31B C27B 111.3(12) . . ?
F23U C32B F24U 110.1(19) . . ?
F22B C32B F23B 108(2) . . ?
F22B C32B F24B 107(2) . . ?
F23B C32B F24B 104(2) . . ?
F23U C32B F22U 107.7(18) . . ?
F24U C32B F22U 107.7(17) . . ?
F23U C32B C29B 109.4(14) . . ?
F24U C32B C29B 112.4(14) . . ?
F22B C32B C29B 108(2) . . ?
F23B C32B C29B 115.7(19) . . ?
F24B C32B C29B 113.0(18) . . ?
F22U C32B C29B 109.5(15) . . ?
F4Y C8B F5Y 112(2) . . ?
F5B C8B F4B 106.4(17) . . ?
F5B C8B F6B 108.9(16) . . ?
F4B C8B F6B 103.2(18) . . ?
F4Y C8B F6Y 107(2) . . ?
F5Y C8B F6Y 103.6(17) . . ?
F4Y C8B C5B 119(2) . . ?
F5Y C8B C5B 109.3(14) . . ?
F5B C8B C5B 110.1(14) . . ?
F4B C8B C5B 113.3(18) . . ?
F6B C8B C5B 114.4(16) . . ?
F6Y C8B C5B 104.4(14) . . ?
F15U F13B C23B 69(2) . . ?
F13U F14B C23B 75(2) . . ?
F14U F15B C23B 85(3) . . ?
F14U F15B F15U 129(3) . . ?
C23B F15B F15U 47.4(9) . . ?
F14B F13U C23B 83(2) . . ?
F15B F14U C23B 73(2) . . ?
F13B F15U C23B 85(2) . . ?
F13B F15U F15B 130(2) . . ?
C23B F15U F15B 50.7(9) . . ?
C25C B1C C9C 105.5(9) . . ?
C25C B1C C1C 113.9(9) . . ?
C9C B1C C1C 111.7(8) . . ?
C25C B1C C17C 113.6(8) . . ?
C9C B1C C17C 110.2(9) . . ?
C1C B1C C17C 102.1(9) . . ?
C6C C1C C2C 117.3(10) . . ?
C6C C1C B1C 122.0(10) . . ?
C2C C1C B1C 120.4(9) . . ?
C1C C2C C3C 121.3(10) . . ?
C4C C3C C2C 120.4(11) . . ?
C4C C3C C7C 122.3(10) . . ?
C2C C3C C7C 117.3(10) . . ?
C3C C4C C5C 117.9(10) . . ?
C4C C5C C6C 121.6(10) . . ?
C4C C5C C8C 120.6(10) . . ?
C6C C5C C8C 117.8(11) . . ?
C1C C6C C5C 121.2(10) . . ?
F5C C8C F4C 115.5(16) . . ?
F4C' C8C F5C' 116.1(17) . . ?
F5C C8C F6C 106.8(15) . . ?
F4C C8C F6C 101.6(16) . . ?
F4C' C8C F6C' 99.9(17) . . ?
F5C' C8C F6C' 110.7(16) . . ?
F4C' C8C C5C 115.6(14) . . ?
F5C C8C C5C 110.4(14) . . ?
F4C C8C C5C 111.3(12) . . ?
F5C' C8C C5C 107.8(13) . . ?
F6C C8C C5C 110.7(14) . . ?
F6C' C8C C5C 106.1(14) . . ?
C14C C9C C10C 114.2(10) . . ?
C14C C9C B1C 123.1(9) . . ?
C10C C9C B1C 121.6(9) . . ?
C11C C10C C9C 121.1(10) . . ?
C12C C11C C10C 122.8(10) . . ?
C12C C11C C15C 120.1(10) . . ?
C10C C11C C15C 116.6(10) . . ?
C11C C12C C13C 115.6(10) . . ?
C14C C13C C12C 121.8(11) . . ?
C14C C13C C16C 120.1(11) . . ?
C12C C13C C16C 118.1(10) . . ?
C13C C14C C9C 124.1(11) . . ?
F7C' C15C F9C' 109.8(14) . . ?
F7C' C15C F8C' 107.5(13) . . ?
F9C' C15C F8C' 105.2(13) . . ?
F7C C15C F8C 106.8(18) . . ?
F7C C15C F9C 106.9(18) . . ?
F8C C15C F9C 103.7(17) . . ?
F7C' C15C C11C 115.0(11) . . ?
F9C' C15C C11C 111.0(11) . . ?
F8C' C15C C11C 107.8(12) . . ?
F7C C15C C11C 118.1(16) . . ?
F8C C15C C11C 112.7(16) . . ?
F9C C15C C11C 107.5(16) . . ?
F12X C16C F10X 106(2) . . ?
F11C C16C F12C 105.2(12) . . ?
F12X C16C F11X 104.3(18) . . ?
F10X C16C F11X 114(2) . . ?
F11C C16C F10C 113.1(13) . . ?
F12C C16C F10C 105.4(13) . . ?
F12X C16C C13C 115.0(16) . . ?
F10X C16C C13C 108.2(16) . . ?
F11C C16C C13C 111.9(12) . . ?
F12C C16C C13C 109.8(12) . . ?
F11X C16C C13C 109.2(16) . . ?
F10C C16C C13C 111.0(11) . . ?
C22C C17C C18C 112.8(11) . . ?
C22C C17C B1C 121.8(10) . . ?
C18C C17C B1C 125.3(9) . . ?
C19C C18C C17C 122.7(11) . . ?
C18C C19C C20C 124.8(11) . . ?
C18C C19C C23C 120.0(10) . . ?
C20C C19C C23C 115.2(11) . . ?
C19C C20C C21C 114.9(11) . . ?
C22C C21C C20C 119.3(11) . . ?
C22C C21C C24C 121.2(12) . . ?
C20C C21C C24C 119.5(12) . . ?
C21C C22C C17C 125.4(12) . . ?
F18X C24C F16X 106.0(15) . . ?
F18X C24C F17X 112.2(16) . . ?
F16X C24C F17X 102.9(16) . . ?
F16C C24C F18C 110.4(17) . . ?
F16C C24C F17C 102.4(17) . . ?
F18C C24C F17C 111.4(18) . . ?
F18X C24C C21C 113.4(12) . . ?
F16X C24C C21C 110.8(12) . . ?
F17X C24C C21C 110.9(13) . . ?
F16C C24C C21C 112.3(14) . . ?
F18C C24C C21C 109.0(15) . . ?
F17C C24C C21C 111.2(13) . . ?
C30C C25C C26C 116.4(9) . . ?
C30C C25C B1C 120.4(9) . . ?
C26C C25C B1C 122.9(10) . . ?
C27C C26C C25C 122.0(11) . . ?
C26C C27C C28C 120.6(10) . . ?
C26C C27C C31C 118.3(11) . . ?
C28C C27C C31C 121.0(9) . . ?
C29C C28C C27C 116.7(10) . . ?
C30C C29C C28C 121.4(11) . . ?
C30C C29C C32C 121.2(10) . . ?
C28C C29C C32C 117.3(10) . . ?
C29C C30C C25C 122.8(10) . . ?
F19X C31C F21X 109.0(12) . . ?
F19X C31C F20X 109.3(13) . . ?
F21X C31C F20X 107.2(12) . . ?
F20C C31C F21C 107.5(19) . . ?
F20C C31C F19C 108(2) . . ?
F21C C31C F19C 107.7(18) . . ?
F19X C31C C27C 112.9(10) . . ?
F21X C31C C27C 110.1(10) . . ?
F20X C31C C27C 108.1(11) . . ?
F20C C31C C27C 115.7(15) . . ?
F21C C31C C27C 109.1(16) . . ?
F19C C31C C27C 109.0(15) . . ?
F23C C32C F22C 107.1(17) . . ?
F24X C32C F23X 108.4(13) . . ?
F24X C32C F22X 107.7(14) . . ?
F23X C32C F22X 100.5(12) . . ?
F23C C32C F24C 104.6(15) . . ?
F22C C32C F24C 104.8(15) . . ?
F24X C32C C29C 114.0(12) . . ?
F23C C32C C29C 115.1(15) . . ?
F22C C32C C29C 113.4(15) . . ?
F23X C32C C29C 112.2(11) . . ?
F22X C32C C29C 113.1(12) . . ?
F24C C32C C29C 111.1(12) . . ?
F3C C7C F2C 105.8(14) . . ?
F3C C7C F1C 102.0(12) . . ?
F2C C7C F1C 109.1(14) . . ?
F1C' C7C F3C' 107.1(18) . . ?
F1C' C7C F2C' 108.9(19) . . ?
F3C' C7C F2C' 103.3(17) . . ?
F1C' C7C C3C 118.2(15) . . ?
F3C C7C C3C 112.9(11) . . ?
F2C C7C C3C 114.7(12) . . ?
F1C C7C C3C 111.3(11) . . ?
F3C' C7C C3C 109.2(15) . . ?
F2C' C7C C3C 109.0(14) . . ?
F15X C23C F14X 113.9(19) . . ?
F13C C23C F15C 107.6(15) . . ?
F13C C23C F14C 110.7(15) . . ?
F15C C23C F14C 104.7(14) . . ?
F15X C23C F13X 104.1(16) . . ?
F14X C23C F13X 104.5(15) . . ?
F15X C23C C19C 119.2(16) . . ?
F14X C23C C19C 109.6(13) . . ?
F13C C23C C19C 109.1(12) . . ?
F15C C23C C19C 113.9(14) . . ?
F14C C23C C19C 110.8(11) . . ?
F13X C23C C19C 103.7(12) . . ?
C17D B1D C25D 116.1(15) . . ?
C17D B1D C1D 107.2(13) . . ?
C25D B1D C1D 112.5(14) . . ?
C17D B1D C9D 111.1(13) . . ?
C25D B1D C9D 100.5(13) . . ?
C1D B1D C9D 109.2(14) . . ?
C2D C1D C6D 113.4(14) . . ?
C2D C1D B1D 120.3(14) . . ?
C6D C1D B1D 125.6(14) . . ?
C3D C2D C1D 124.2(16) . . ?
C2D C3D C7D 121.7(16) . . ?
C2D C3D C4D 117.5(15) . . ?
C7D C3D C4D 120.7(16) . . ?
C5D C4D C3D 118.6(16) . . ?
C6D C5D C4D 123.0(17) . . ?
C6D C5D C8D 120.8(15) . . ?
C4D C5D C8D 116.2(15) . . ?
C5D C6D C1D 123.0(16) . . ?
F2D C7D F3D 105.5(17) . . ?
F2D C7D C3D 121.6(19) . . ?
F3D C7D C3D 119.2(17) . . ?
F2D C7D F1D 105.5(19) . . ?
F3D C7D F1D 91.5(16) . . ?
C3D C7D F1D 108.6(16) . . ?
F4D C8D F5D 112(2) . . ?
F4D C8D F6D 110.5(18) . . ?
F5D C8D F6D 95.4(16) . . ?
F4D C8D C5D 117.3(16) . . ?
F5D C8D C5D 110.3(16) . . ?
F6D C8D C5D 108.6(18) . . ?
C10D C9D C14D 116.0(16) . . ?
C10D C9D B1D 120.5(14) . . ?
C14D C9D B1D 122.9(16) . . ?
C11D C10D C9D 121.4(15) . . ?
C10D C11D C12D 120.9(17) . . ?
C10D C11D C15D 120.2(16) . . ?
C12D C11D C15D 119.0(16) . . ?
C13D C12D C11D 117.4(16) . . ?
C14D C13D C12D 122.9(16) . . ?
C14D C13D C16D 120.7(16) . . ?
C12D C13D C16D 116.4(15) . . ?
C13D C14D C9D 121.5(17) . . ?
F8D' C15D F9D' 104.7(18) . . ?
F8D' C15D F7D' 107.7(19) . . ?
F9D' C15D F7D' 107.7(18) . . ?
F7D C15D F9D 92.7(12) . . ?
F7D C15D F8D 92.3(12) . . ?
F9D C15D F8D 92.2(12) . . ?
F8D' C15D C11D 111.7(17) . . ?
F9D' C15D C11D 110.6(17) . . ?
F7D' C15D C11D 113.9(17) . . ?
F7D C15D C11D 98(4) . . ?
F9D C15D C11D 160(4) . . ?
F8D C15D C11D 104(4) . . ?
C22D C17D C18D 117.7(16) . . ?
C22D C17D B1D 121.4(14) . . ?
C18D C17D B1D 120.2(15) . . ?
C19D C18D C17D 118.0(15) . . ?
C20D C19D C18D 122.9(15) . . ?
C20D C19D C23D 119.6(17) . . ?
C18D C19D C23D 117.4(16) . . ?
C19D C20D C21D 122.2(17) . . ?
C20D C21D C24D 124.7(15) . . ?
C20D C21D C22D 114.8(15) . . ?
C24D C21D C22D 120.5(15) . . ?
C17D C22D C21D 124.1(15) . . ?
F18W C24D F17W 106.4(16) . . ?
F18W C24D F16W 103.1(13) . . ?
F17W C24D F16W 104.8(17) . . ?
F18D C24D F16D 94.6(12) . . ?
F18D C24D F17D 93.5(12) . . ?
F16D C24D F17D 93.3(12) . . ?
F18W C24D C21D 115.2(16) . . ?
F17W C24D C21D 114.5(15) . . ?
F16W C24D C21D 111.7(14) . . ?
F18D C24D C21D 123(2) . . ?
F16D C24D C21D 131(2) . . ?
F17D C24D C21D 112(3) . . ?
C30D C25D C26D 117.6(16) . . ?
C30D C25D B1D 125.2(16) . . ?
C26D C25D B1D 117.2(16) . . ?
C25D C26D C27D 119.7(16) . . ?
C28D C27D C26D 120.1(16) . . ?
C28D C27D C31D 123.7(17) . . ?
C26D C27D C31D 115.9(16) . . ?
C27D C28D C29D 119.4(16) . . ?
C30D C29D C32D 123.3(17) . . ?
C30D C29D C28D 116.8(17) . . ?
C32D C29D C28D 117.7(17) . . ?
C25D C30D C29D 124.9(18) . . ?
F20M C31D F19M 110(3) . . ?
F21D C31D F20D 97.4(18) . . ?
F21D C31D F19D 108.3(18) . . ?
F20D C31D F19D 102(2) . . ?
F20M C31D F21M 96(2) . . ?
F19M C31D F21M 104(2) . . ?
F20M C31D C27D 117.7(19) . . ?
F19M C31D C27D 116(3) . . ?
F21D C31D C27D 116.9(17) . . ?
F20D C31D C27D 113.5(18) . . ?
F19D C31D C27D 116(2) . . ?
F21M C31D C27D 110.6(18) . . ?
F22M C32D F23M 108.7(16) . . ?
F23D C32D F24D 93.6(12) . . ?
F23D C32D F22D 93.4(12) . . ?
F24D C32D F22D 93.4(12) . . ?
F22M C32D F24M 101.0(16) . . ?
F23M C32D F24M 102.3(17) . . ?
F22M C32D C29D 119.6(18) . . ?
F23M C32D C29D 118.5(17) . . ?
F23D C32D C29D 141(3) . . ?
F24D C32D C29D 111(3) . . ?
F22D C32D C29D 114(2) . . ?
F24M C32D C29D 103.2(16) . . ?
C15D F9D F15A 170(7) . 1_554 ?
F10D C16D F12D 103.7(15) . . ?
F11W C16D F12W 94(3) . . ?
F10D C16D F11D 106.1(16) . . ?
F12D C16D F11D 95.0(14) . . ?
F11W C16D F10W 101(3) . . ?
F12W C16D F10W 93(3) . . ?
F10D C16D C13D 120.9(15) . . ?
F12D C16D C13D 111.3(14) . . ?
F11W C16D C13D 114(2) . . ?
F12W C16D C13D 119(2) . . ?
F11D C16D C13D 116.2(14) . . ?
F10W C16D C13D 128(3) . . ?
F15W C23D F14W 106.9(18) . . ?
F13D C23D F14D 99(2) . . ?
F15W C23D F13W 104.8(18) . . ?
F14W C23D F13W 99.4(16) . . ?
F13D C23D F15D 107(3) . . ?
F14D C23D F15D 98(2) . . ?
F15W C23D C19D 119.8(18) . . ?
F14W C23D C19D 111.7(16) . . ?
F13D C23D C19D 121(2) . . ?
F14D C23D C19D 116(2) . . ?
F13W C23D C19D 112.0(16) . . ?
F15D C23D C19D 112(2) . . ?
O5E Cs1E O1E 75.0(8) . . ?
O5E Cs1E O6E 70.9(7) . . ?
O1E Cs1E O6E 144.7(7) . . ?
O5E Cs1E O4E 82.9(9) . . ?
O1E Cs1E O4E 87.7(9) . . ?
O6E Cs1E O4E 79.8(8) . . ?
O5E Cs1E O2E 137.4(6) . . ?
O6E' Cs1E O2E 127.5(12) . . ?
O1E Cs1E O2E 77.2(6) . . ?
O6E Cs1E O2E 135.8(5) . . ?
O4E Cs1E O2E 127.4(8) . . ?
O6E' Cs1E O5E' 72.0(12) . . ?
O2E Cs1E O5E' 135.6(7) . . ?
O5E Cs1E O3E 149.3(6) . . ?
O6E' Cs1E O3E 76.4(10) . . ?
O1E Cs1E O3E 131.3(7) . . ?
O6E Cs1E O3E 79.9(4) . . ?
O4E Cs1E O3E 82.8(7) . . ?
O2E Cs1E O3E 71.6(4) . . ?
O5E' Cs1E O3E 147.5(7) . . ?
O5E Cs1E O7E 71.8(6) . . ?
O6E' Cs1E O7E 90.6(13) . . ?
O1E Cs1E O7E 82.0(7) . . ?
O6E Cs1E O7E 95.3(5) . . ?
O4E Cs1E O7E 154.4(7) . . ?
O2E Cs1E O7E 73.0(4) . . ?
O5E' Cs1E O7E 66.9(7) . . ?
O3E Cs1E O7E 121.4(4) . . ?
O6E' Cs1E O4E' 88.0(15) . . ?
O2E Cs1E O4E' 121.8(6) . . ?
O5E' Cs1E O4E' 95.3(8) . . ?
O3E Cs1E O4E' 76.1(5) . . ?
O7E Cs1E O4E' 161.5(5) . . ?
O6E' Cs1E O1E' 145.8(11) . . ?
O2E Cs1E O1E' 83.7(5) . . ?
O5E' Cs1E O1E' 75.4(7) . . ?
O3E Cs1E O1E' 133.5(5) . . ?
O7E Cs1E O1E' 85.7(6) . . ?
O4E' Cs1E O1E' 85.1(8) . . ?
O6E' Cs1E C21R 24.8(7) . . ?
O2E Cs1E C21R 109.3(15) . . ?
O5E' Cs1E C21R 96.7(11) . . ?
O3E Cs1E C21R 51.7(9) . . ?
O7E Cs1E C21R 101.5(12) . . ?
O4E' Cs1E C21R 84.6(16) . . ?
O1E' Cs1E C21R 166.4(17) . . ?
C8E O2E C5E 109.0(15) . . ?
C8E O2E Cs1E 136.9(11) . . ?
C5E O2E Cs1E 104.5(11) . . ?
C9E O3E C12E 108.0(13) . . ?
C9E O3E Cs1E 100.4(10) . . ?
C12E O3E Cs1E 149.1(10) . . ?
C28E O7E C25E 110.5(13) . . ?
C28E O7E Cs1E 119.7(12) . . ?
C25E O7E Cs1E 118.5(10) . . ?
C1E O1E C4E 108.1(9) . . ?
C1E O1E Cs1E 121(2) . . ?
C4E O1E Cs1E 125.1(19) . . ?
O1E C1E C2E 107.9(8) . . ?
C1E C2E C3E 107.3(7) . . ?
C2E C3E C4E 106.4(8) . . ?
O1E C4E C3E 106.4(9) . . ?
C1E' O1E' C4E' 108.6(8) . . ?
C1E' O1E' Cs1E 91(2) . . ?
C4E' O1E' Cs1E 132(2) . . ?
O1E' C1E' C2E' 106.8(9) . . ?
O1E' C1E' Cs1E 64.8(19) . . ?
C2E' C1E' Cs1E 121(3) . . ?
C3E' C2E' C1E' 106.4(9) . . ?
C2E' C3E' C4E' 106.5(8) . . ?
O1E' C4E' C3E' 107.6(7) . . ?
O2E C5E C6E 102.2(16) . . ?
O2E C5E Cs1E 53.5(9) . . ?
C6E C5E Cs1E 152.8(13) . . ?
C7E C6E C5E 104.7(14) . . ?
C6E C7E C8E 102.7(14) . . ?
O2E C8E C7E 104.8(14) . . ?
O3E C9E C10E 105.7(15) . . ?
C11E C10E C9E 101.4(15) . . ?
C10E C11E C12E 107.7(15) . . ?
O3E C12E C11E 103.7(14) . . ?
C13E O4E C16E 109.5(7) . . ?
C13E O4E Cs1E 121.4(15) . . ?
C16E O4E Cs1E 128.8(15) . . ?
O4E C13E C14E 107.8(7) . . ?
C15E C14E C13E 107.0(7) . . ?
C14E C15E C16E 107.2(7) . . ?
O4E C16E C15E 108.1(7) . . ?
C16I O4E' C13I 109.3(7) . . ?
C16I O4E' Cs1E 105.8(19) . . ?
C13I O4E' Cs1E 130(2) . . ?
O4E' C13I C14I 107.7(7) . . ?
C15I C14I C13I 107.1(7) . . ?
C14I C15I C16I 107.5(7) . . ?
O4E' C16I C15I 107.9(7) . . ?
O4E' C16I Cs1E 52.1(15) . . ?
C15I C16I Cs1E 139(2) . . ?
C20E O5E C17E 108.7(8) . . ?
C20E O5E Cs1E 136.7(18) . . ?
C17E O5E Cs1E 108.9(15) . . ?
O5E C17E C18E 108.0(8) . . ?
C17E C18E C19E 107.2(7) . . ?
C18E C19E C20E 106.8(7) . . ?
O5E C20E C19E 107.3(8) . . ?
C20I O5E' C17I 109.4(8) . . ?
C20I O5E' Cs1E 108(2) . . ?
C17I O5E' Cs1E 118(2) . . ?
O5E' C17I C18I 107.8(7) . . ?
C19I C18I C17I 107.5(7) . . ?
C18I C19I C20I 107.0(7) . . ?
O5E' C20I C19I 107.7(8) . . ?
O5E' C20I Cs1E 50(2) . . ?
C19I C20I Cs1E 125(3) . . ?
C24E O6E C21E 110.6(11) . . ?
C24E O6E Cs1E 116.3(15) . . ?
C21E O6E Cs1E 107.1(14) . . ?
O6E C21E C22E 103.6(11) . . ?
O6E C21E Cs1E 50.7(11) . . ?
C22E C21E Cs1E 111.8(18) . . ?
C23E C22E C21E 105.4(12) . . ?
C24E C23E C22E 104.9(11) . . ?
O6E C24E C23E 106.6(11) . . ?
C21R O6E' C24R 106(2) . . ?
C21R O6E' Cs1E 97(3) . . ?
C24R O6E' Cs1E 133(4) . . ?
O6E' C21R C22R 111.1(18) . . ?
O6E' C21R Cs1E 59(2) . . ?
C22R C21R Cs1E 149(7) . . ?
C21R C22R C23R 107.8(14) . . ?
C24R C23R C22R 109.5(18) . . ?
C23R C24R O6E' 104(2) . . ?
O7E C25E C26E 104.3(14) . . ?
C27E C26E C25E 105.9(15) . . ?
C26E C27E C28E 101.7(16) . . ?
O7E C28E C27E 106.2(17) . . ?
O4F Cs1F O3F' 83.9(7) . . ?
O4F Cs1F O2F 140.4(4) . . ?
O3F' Cs1F O2F 79.7(7) . . ?
O4F Cs1F O7F 72.2(3) . . ?
O3F' Cs1F O7F 94.0(7) . . ?
O2F Cs1F O7F 73.3(3) . . ?
O4F Cs1F O5F 69.0(3) . . ?
O3F' Cs1F O5F 147.5(7) . . ?
O2F Cs1F O5F 132.8(3) . . ?
O7F Cs1F O5F 94.5(3) . . ?
O4F Cs1F O1F 147.9(4) . . ?
O3F' Cs1F O1F 120.0(8) . . ?
O2F Cs1F O1F 69.4(4) . . ?
O7F Cs1F O1F 122.2(3) . . ?
O5F Cs1F O1F 80.8(4) . . ?
O4F Cs1F O3F 76.1(4) . . ?
O2F Cs1F O3F 79.9(4) . . ?
O7F Cs1F O3F 81.1(4) . . ?
O5F Cs1F O3F 144.4(3) . . ?
O1F Cs1F O3F 131.3(4) . . ?
O4F Cs1F O6F 85.1(4) . . ?
O3F' Cs1F O6F 77.2(7) . . ?
O2F Cs1F O6F 125.1(4) . . ?
O7F Cs1F O6F 156.6(4) . . ?
O5F Cs1F O6F 82.6(4) . . ?
O1F Cs1F O6F 80.5(4) . . ?
O3F Cs1F O6F 87.8(4) . . ?
O4F Cs1F C20F 88.2(3) . . ?
O3F' Cs1F C20F 154.2(7) . . ?
O2F Cs1F C20F 120.3(3) . . ?
O7F Cs1F C20F 106.9(3) . . ?
O5F Cs1F C20F 20.1(3) . . ?
O1F Cs1F C20F 60.8(4) . . ?
O3F Cs1F C20F 159.5(3) . . ?
O6F Cs1F C20F 77.6(3) . . ?
C4F O1F C1F 105.6(15) . . ?
C4F O1F Cs1F 100.7(11) . . ?
C1F O1F Cs1F 150.5(10) . . ?
C5F O2F C8F 106.6(14) . . ?
C5F O2F Cs1F 107.6(9) . . ?
C8F O2F Cs1F 140.3(9) . . ?
C16F O4F C13F 105.9(13) . . ?
C16F O4F Cs1F 128.7(11) . . ?
C13F O4F Cs1F 123.6(10) . . ?
C17F O5F C20F 107.5(10) . . ?
C17F O5F Cs1F 115.6(9) . . ?
C20F O5F Cs1F 111.5(8) . . ?
C21F O6F C24F 109.1(13) . . ?
C21F O6F Cs1F 120.4(11) . . ?
C24F O6F Cs1F 121.1(11) . . ?
C28F O7F C25F 107.9(12) . . ?
C28F O7F Cs1F 123.5(9) . . ?
C25F O7F Cs1F 121.4(9) . . ?
O1F C1F C2F 113.1(16) . . ?
C1F C2F C3F 101.1(17) . . ?
C4F C3F C2F 101.8(17) . . ?
O1F C4F C3F 107.9(19) . . ?
O2F C5F C6F 105.7(14) . . ?
C5F C6F C7F 102.4(14) . . ?
C8F C7F C6F 105.8(16) . . ?
C7F C8F O2F 109.1(15) . . ?
C12F O3F C9F 108.1(7) . . ?
C12F O3F Cs1F 125.1(12) . . ?
C9F O3F Cs1F 108.1(10) . . ?
O3F C9F C10F 106.1(8) . . ?
C11F C10F C9F 105.4(7) . . ?
C10F C11F C12F 106.4(7) . . ?
O3F C12F C11F 107.1(7) . . ?
C12J O3F' C9F' 105(2) . . ?
C12J O3F' Cs1F 144(2) . . ?
C9F' O3F' Cs1F 111(2) . . ?
O3F' C9F' C10J 103(2) . . ?
C11J C10J C9F' 100(2) . . ?
C10J C11J C12J 104(2) . . ?
O3F' C12J C11J 106(2) . . ?
O4F C13F C14F 101.6(13) . . ?
C13F C14F C15F 105.3(14) . . ?
C14F C15F C16F 104.9(15) . . ?
O4F C16F C15F 102.6(16) . . ?
O5F C17F C18F 109.5(12) . . ?
C17F C18F C19F 101.4(12) . . ?
C20F C19F C18F 99.8(12) . . ?
O5F C20F C19F 104.6(10) . . ?
O5F C20F Cs1F 48.3(7) . . ?
C19F C20F Cs1F 106.7(9) . . ?
O6F C21F C22F 108.8(15) . . ?
C23F C22F C21F 97.7(15) . . ?
C24F C23F C22F 104.1(15) . . ?
O6F C24F C23F 105.4(13) . . ?
O7F C25F C26F 105.6(13) . . ?
C25F C26F C27F 105.5(14) . . ?
C26F C27F C28F 99.2(14) . . ?
O7F C28F C27F 107.5(15) . . ?
O3G' Cs1G O6G' 66.7(8) . . ?
O3G' Cs1G O5G 140.5(5) . . ?
O3G Cs1G O5G 138.5(4) . . ?
O6G' Cs1G O5G 74.5(7) . . ?
O3G' Cs1G O7G 83.8(5) . . ?
O3G Cs1G O7G 67.6(4) . . ?
O6G' Cs1G O7G 149.6(7) . . ?
O5G Cs1G O7G 133.1(3) . . ?
O3G' Cs1G O4G 90.7(5) . . ?
O3G Cs1G O4G 66.6(4) . . ?
O6G' Cs1G O4G 80.5(9) . . ?
O5G Cs1G O4G 75.7(4) . . ?
O7G Cs1G O4G 93.5(3) . . ?
O3G' Cs1G O1G 141.2(5) . . ?
O3G Cs1G O1G 145.3(4) . . ?
O6G' Cs1G O1G 129.4(8) . . ?
O5G Cs1G O1G 71.6(4) . . ?
O7G Cs1G O1G 78.4(4) . . ?
O4G Cs1G O1G 124.3(3) . . ?
O3G Cs1G O6G 78.9(4) . . ?
O5G Cs1G O6G 80.4(4) . . ?
O7G Cs1G O6G 144.5(4) . . ?
O4G Cs1G O6G 83.4(5) . . ?
O1G Cs1G O6G 131.8(4) . . ?
O3G' Cs1G O2G 67.3(5) . . ?
O3G Cs1G O2G 92.0(4) . . ?
O6G' Cs1G O2G 92.0(9) . . ?
O5G Cs1G O2G 122.5(4) . . ?
O7G Cs1G O2G 82.5(4) . . ?
O4G Cs1G O2G 157.9(3) . . ?
O1G Cs1G O2G 76.3(3) . . ?
O6G Cs1G O2G 87.4(4) . . ?
O3G Cs1G C24G 95.3(5) . . ?
O5G Cs1G C24G 58.1(4) . . ?
O7G Cs1G C24G 162.6(5) . . ?
O4G Cs1G C24G 75.7(4) . . ?
O1G Cs1G C24G 118.9(4) . . ?
O6G Cs1G C24G 22.6(3) . . ?
O2G Cs1G C24G 102.4(3) . . ?
O3G' Cs1G C9G' 20.5(4) . . ?
O6G' Cs1G C9G' 87.2(8) . . ?
O5G Cs1G C9G' 160.6(4) . . ?
O7G Cs1G C9G' 63.6(5) . . ?
O4G Cs1G C9G' 95.5(5) . . ?
O1G Cs1G C9G' 126.5(4) . . ?
O2G Cs1G C9G' 63.2(5) . . ?
O3G' Cs1G C24P 85.2(6) . . ?
O6G' Cs1G C24P 21.1(7) . . ?
O5G Cs1G C24P 58.4(4) . . ?
O7G Cs1G C24P 168.5(5) . . ?
O4G Cs1G C24P 90.0(8) . . ?
O1G Cs1G C24P 108.6(7) . . ?
O2G Cs1G C24P 90.2(7) . . ?
C9G' Cs1G C24P 105.1(6) . . ?
C1G O1G C4G 105.1(12) . . ?
C1G O1G Cs1G 147.8(9) . . ?
C4G O1G Cs1G 102.1(8) . . ?
C8G O2G C5G 110.5(11) . . ?
C8G O2G Cs1G 117.1(10) . . ?
C5G O2G Cs1G 122.1(9) . . ?
C13G O4G C16G 108.6(13) . . ?
C13G O4G Cs1G 125.6(11) . . ?
C16G O4G Cs1G 120.0(9) . . ?
C20G O5G C17G 108.3(12) . . ?
C20G O5G Cs1G 141.9(9) . . ?
C17G O5G Cs1G 104.4(8) . . ?
C25G O7G C28G 111.0(12) . . ?
C25G O7G Cs1G 112.3(10) . . ?
C28G O7G Cs1G 116.3(9) . . ?
O1G C1G C2G 108.1(13) . . ?
C1G C2G C3G 106.3(14) . . ?
C2G C3G C4G 104.0(13) . . ?
O1G C4G C3G 104.7(12) . . ?
O2G C5G C6G 104.4(12) . . ?
C7G C6G C5G 105.1(16) . . ?
C6G C7G C8G 102.5(16) . . ?
O2G C8G C7G 102.9(13) . . ?
C9G O3G C12G 108.2(8) . . ?
C9G O3G Cs1G 119.3(14) . . ?
C12G O3G Cs1G 118.0(13) . . ?
O3G C9G C10G 106.3(8) . . ?
C11G C10G C9G 108.3(8) . . ?
C10G C11G C12G 105.0(9) . . ?
O3G C12G C11G 106.5(9) . . ?
C9G' O3G' C12P 108.9(8) . . ?
C9G' O3G' Cs1G 115.8(16) . . ?
C12P O3G' Cs1G 118.5(16) . . ?
O3G' C9G' C10P 107.1(8) . . ?
O3G' C9G' Cs1G 43.7(12) . . ?
C10P C9G' Cs1G 124.6(19) . . ?
C11P C10P C9G' 107.5(9) . . ?
C10P C11P C12P 107.0(8) . . ?
O3G' C12P C11P 107.6(9) . . ?
O4G C13G C14G 106.9(13) . . ?
C13G C14G C15G 104.1(15) . . ?
C14G C15G C16G 102.5(14) . . ?
O4G C16G C15G 105.6(13) . . ?
O5G C17G C18G 103.1(12) . . ?
C19G C18G C17G 104.3(14) . . ?
C18G C19G C20G 103.1(12) . . ?
O5G C20G C19G 108.1(12) . . ?
C24G O6G C21G 107.8(8) . . ?
C24G O6G Cs1G 103.9(12) . . ?
C21G O6G Cs1G 129.2(16) . . ?
O6G C21G C22G 107.7(7) . . ?
C23G C22G C21G 106.0(7) . . ?
C22G C23G C24G 104.7(8) . . ?
O6G C24G C23G 106.2(8) . . ?
O6G C24G Cs1G 53.5(10) . . ?
C23G C24G Cs1G 120.4(15) . . ?
C24P O6G' C21P 109.6(7) . . ?
C24P O6G' Cs1G 112(3) . . ?
C21P O6G' Cs1G 115(3) . . ?
O6G' C21P C22P 107.6(8) . . ?
C23P C22P C21P 107.2(8) . . ?
C22P C23P C24P 107.1(8) . . ?
O6G' C24P C23P 107.9(7) . . ?
O6G' C24P Cs1G 47(3) . . ?
C23P C24P Cs1G 130(3) . . ?
O7G C25G C26G 103.3(13) . . ?
C27G C26G C25G 100.6(14) . . ?
C26G C27G C28G 107.1(14) . . ?
O7G C28G C27G 101.9(13) . . ?
O1H Cs1H O5H 83.2(8) . . ?
C1H' Cs1H O3H 154.0(17) . . ?
O1H Cs1H O3H 137.5(5) . . ?
O5H Cs1H O3H 126.1(8) . . ?
O1H Cs1H O7H 80.8(6) . . ?
O5H Cs1H O7H 74.7(8) . . ?
O3H Cs1H O7H 79.4(5) . . ?
C1H' Cs1H O6H 68.8(18) . . ?
O1H Cs1H O6H 71.9(5) . . ?
O5H Cs1H O6H 84.9(7) . . ?
O3H Cs1H O6H 132.9(4) . . ?
O7H Cs1H O6H 147.5(6) . . ?
C1H' Cs1H O5H' 67.0(14) . . ?
O3H Cs1H O5H' 123.3(8) . . ?
O6H Cs1H O5H' 82.1(8) . . ?
C1H' Cs1H O4H 135.4(15) . . ?
O1H Cs1H O4H 151.0(5) . . ?
O5H Cs1H O4H 85.3(7) . . ?
O3H Cs1H O4H 69.4(5) . . ?
O7H Cs1H O4H 121.4(6) . . ?
O6H Cs1H O4H 80.7(4) . . ?
O5H' Cs1H O4H 77.5(6) . . ?
C1H' Cs1H O2H 94.2(13) . . ?
O1H Cs1H O2H 71.6(5) . . ?
O5H Cs1H O2H 153.4(7) . . ?
O3H Cs1H O2H 72.2(4) . . ?
O7H Cs1H O2H 92.7(6) . . ?
O6H Cs1H O2H 94.9(4) . . ?
O5H' Cs1H O2H 160.8(7) . . ?
O4H Cs1H O2H 120.9(4) . . ?
C1H' Cs1H O7H' 75.2(18) . . ?
O3H Cs1H O7H' 80.3(5) . . ?
O6H Cs1H O7H' 142.8(5) . . ?
O5H' Cs1H O7H' 92.5(8) . . ?
O4H Cs1H O7H' 134.2(5) . . ?
O2H Cs1H O7H' 78.4(6) . . ?
C1H' Cs1H O1H' 27.3(8) . . ?
O3H Cs1H O1H' 138.8(12) . . ?
O6H Cs1H O1H' 63.8(12) . . ?
O5H' Cs1H O1H' 93.3(13) . . ?
O4H Cs1H O1H' 144.3(12) . . ?
O2H Cs1H O1H' 68.6(11) . . ?
O7H' Cs1H O1H' 79.9(12) . . ?
C1H' Cs1H C12H 155.9(13) . . ?
O1H Cs1H C12H 133.3(5) . . ?
O5H Cs1H C12H 142.1(8) . . ?
O3H Cs1H C12H 21.4(4) . . ?
O7H Cs1H C12H 98.6(6) . . ?
O6H Cs1H C12H 112.7(4) . . ?
O5H' Cs1H C12H 136.8(8) . . ?
O4H Cs1H C12H 66.2(5) . . ?
O2H Cs1H C12H 61.8(5) . . ?
O7H' Cs1H C12H 96.4(5) . . ?
O1H' Cs1H C12H 129.9(11) . . ?
C8H O2H C5H 109.6(18) . . ?
C8H O2H Cs1H 120.9(14) . . ?
C5H O2H Cs1H 116.7(13) . . ?
C12H O3H C9H 109.4(18) . . ?
C12H O3H Cs1H 107.2(11) . . ?
C9H O3H Cs1H 133.9(14) . . ?
C16H O4H C13H 108.9(18) . . ?
C16H O4H Cs1H 99.8(12) . . ?
C13H O4H Cs1H 149.5(14) . . ?
C24H O6H C21H 105.5(16) . . ?
C24H O6H Cs1H 120.5(13) . . ?
C21H O6H Cs1H 110.7(11) . . ?
C4H O1H C1H 105.7(12) . . ?
C4H O1H Cs1H 129.5(12) . . ?
C1H O1H Cs1H 123.8(12) . . ?
O1H C1H C2H 101.6(11) . . ?
C3H C2H C1H 105.0(11) . . ?
C2H C3H C4H 105.8(10) . . ?
O1H C4H C3H 104.1(11) . . ?
C4H' O1H' C1H' 108(3) . . ?
C4H' O1H' Cs1H 123(5) . . ?
C1H' O1H' Cs1H 61(3) . . ?
O1H' C1H' C2H' 99(3) . . ?
O1H' C1H' Cs1H 92(4) . . ?
C2H' C1H' Cs1H 155(5) . . ?
C3H' C2H' C1H' 100(3) . . ?
C2H' C3H' C4H' 102(3) . . ?
O1H' C4H' C3H' 105(3) . . ?
O2H C5H C6H 104.3(17) . . ?
C7H C6H C5H 99(2) . . ?
C6H C7H C8H 103(2) . . ?
O2H C8H C7H 107.1(19) . . ?
O3H C9H C10H 104(2) . . ?
C9H C10H C11H 105.5(19) . . ?
C12H C11H C10H 101.2(17) . . ?
O3H C12H C11H 105.4(16) . . ?
O3H C12H Cs1H 51.4(9) . . ?
C11H C12H Cs1H 154.7(12) . . ?
O4H C13H C14H 105.5(18) . . ?
C15H C14H C13H 101.7(19) . . ?
C14H C15H C16H 100(2) . . ?
O4H C16H C15H 105.8(18) . . ?
C20H O5H C17H 108.9(8) . . ?
C20H O5H Cs1H 132.9(16) . . ?
C17H O5H Cs1H 116.0(16) . . ?
O5H C17H C18H 107.8(7) . . ?
C19H C18H C17H 107.2(7) . . ?
C18H C19H C20H 107.4(7) . . ?
O5H C20H C19H 108.0(7) . . ?
C20Q O5H' C17Q 109.3(7) . . ?
C20Q O5H' Cs1H 106(2) . . ?
C17Q O5H' Cs1H 133(2) . . ?
O5H' C17Q C18Q 107.7(7) . . ?
C19Q C18Q C17Q 107.5(7) . . ?
C18Q C19Q C20Q 107.3(7) . . ?
O5H' C20Q C19Q 108.1(7) . . ?
O5H' C20Q Cs1H 52.2(17) . . ?
C19Q C20Q Cs1H 147(3) . . ?
C22H C21H O6H 106.5(19) . . ?
C22H C21H Cs1H 108.4(14) . . ?
O6H C21H Cs1H 48.0(8) . . ?
C21H C22H C23H 101.6(18) . . ?
C24H C23H C22H 98.0(17) . . ?
O6H C24H C23H 112.8(19) . . ?
C25H O7H C28H 109.0(8) . . ?
C25H O7H Cs1H 143.6(17) . . ?
C28H O7H Cs1H 105.2(16) . . ?
O7H C25H C26H 107.9(7) . . ?
C27H C26H C25H 107.2(7) . . ?
C26H C27H C28H 106.7(8) . . ?
O7H C28H C27H 107.5(8) . . ?
O7H C28H Cs1H 52.0(13) . . ?
C27H C28H Cs1H 150(3) . . ?
C28Q O7H' C25Q 108.7(8) . . ?
C28Q O7H' Cs1H 109(2) . . ?
C25Q O7H' Cs1H 121(2) . . ?
O7H' C25Q C26Q 107.3(8) . . ?
C27Q C26Q C25Q 107.3(7) . . ?
C26Q C27Q C28Q 107.3(7) . . ?
O7H' C28Q C27Q 107.7(8) . . ?

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
C17A B1A C1A C6A 89.5(18) . . . . ?
C25A B1A C1A C6A -151.8(16) . . . . ?
C9A B1A C1A C6A -34(2) . . . . ?
C17A B1A C1A C2A -79.8(16) . . . . ?
C25A B1A C1A C2A 39(2) . . . . ?
C9A B1A C1A C2A 156.6(14) . . . . ?
C6A C1A C2A C3A 2(2) . . . . ?
B1A C1A C2A C3A 172.5(15) . . . . ?
C1A C2A C3A C4A -2(3) . . . . ?
C1A C2A C3A C7A 174.9(16) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C7A C3A C4A C5A -175.9(16) . . . . ?
C3A C4A C5A C6A -1(3) . . . . ?
C3A C4A C5A C8A -177.8(17) . . . . ?
C2A C1A C6A C5A -2(3) . . . . ?
B1A C1A C6A C5A -172.2(16) . . . . ?
C4A C5A C6A C1A 2(3) . . . . ?
C8A C5A C6A C1A 178.8(18) . . . . ?
C4A C3A C7A F1A' -161(3) . . . . ?
C2A C3A C7A F1A' 23(4) . . . . ?
C4A C3A C7A F2A' 71(3) . . . . ?
C2A C3A C7A F2A' -105(3) . . . . ?
C4A C3A C7A F2A 105(2) . . . . ?
C2A C3A C7A F2A -71(3) . . . . ?
C4A C3A C7A F1A -137(2) . . . . ?
C2A C3A C7A F1A 47(3) . . . . ?
C4A C3A C7A F3A -20(3) . . . . ?
C2A C3A C7A F3A 164(2) . . . . ?
C4A C3A C7A F3A' -37(3) . . . . ?
C2A C3A C7A F3A' 147(2) . . . . ?
C4A C5A C8A F4A' 113(2) . . . . ?
C6A C5A C8A F4A' -65(2) . . . . ?
C4A C5A C8A F5A' -12(3) . . . . ?
C6A C5A C8A F5A' 170.7(18) . . . . ?
C4A C5A C8A F6A' -128(2) . . . . ?
C6A C5A C8A F6A' 55(2) . . . . ?
C4A C5A C8A F6A -168(4) . . . . ?
C6A C5A C8A F6A 15(4) . . . . ?
C4A C5A C8A F4A 66(4) . . . . ?
C6A C5A C8A F4A -111(4) . . . . ?
C4A C5A C8A F5A -52(4) . . . . ?
C6A C5A C8A F5A 131(4) . . . . ?
C1A B1A C9A C10A -40.4(19) . . . . ?
C17A B1A C9A C10A -158.7(14) . . . . ?
C25A B1A C9A C10A 82.2(16) . . . . ?
C1A B1A C9A C14A 146.6(13) . . . . ?
C17A B1A C9A C14A 28.3(19) . . . . ?
C25A B1A C9A C14A -90.7(15) . . . . ?
C14A C9A C10A C11A 0(2) . . . . ?
B1A C9A C10A C11A -173.5(14) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C9A C10A C11A C15A 179.7(14) . . . . ?
C15A C11A C12A C13A 179.7(13) . . . . ?
C10A C11A C12A C13A 0(2) . . . . ?
C11A C12A C13A C14A 2(2) . . . . ?
C11A C12A C13A C16A 178.8(14) . . . . ?
C12A C13A C14A C9A -3(2) . . . . ?
C16A C13A C14A C9A -179.9(13) . . . . ?
C10A C9A C14A C13A 2(2) . . . . ?
B1A C9A C14A C13A 175.2(13) . . . . ?
C12A C11A C15A F7A' 167(3) . . . . ?
C10A C11A C15A F7A' -13(3) . . . . ?
C12A C11A C15A F8A' -67(3) . . . . ?
C10A C11A C15A F8A' 112(3) . . . . ?
C12A C11A C15A F9A 12(2) . . . . ?
C10A C11A C15A F9A -168.3(17) . . . . ?
C12A C11A C15A F8A -111.3(19) . . . . ?
C10A C11A C15A F8A 68(2) . . . . ?
C12A C11A C15A F7A 132.3(17) . . . . ?
C10A C11A C15A F7A -48(2) . . . . ?
C12A C11A C15A F9A' 42(3) . . . . ?
C10A C11A C15A F9A' -138(2) . . . . ?
C12A C13A C16A F12R -133.8(17) . . . . ?
C14A C13A C16A F12R 43(2) . . . . ?
C12A C13A C16A F10R 97.1(18) . . . . ?
C14A C13A C16A F10R -85.6(18) . . . . ?
C12A C13A C16A F11A 18(3) . . . . ?
C14A C13A C16A F11A -165(3) . . . . ?
C12A C13A C16A F11R -14(2) . . . . ?
C14A C13A C16A F11R 163.5(14) . . . . ?
C12A C13A C16A F12A -105(3) . . . . ?
C14A C13A C16A F12A 72(3) . . . . ?
C12A C13A C16A F10A 137(3) . . . . ?
C14A C13A C16A F10A -46(3) . . . . ?
C1A B1A C17A C22A 90.5(16) . . . . ?
C25A B1A C17A C22A -30.8(19) . . . . ?
C9A B1A C17A C22A -147.2(14) . . . . ?
C1A B1A C17A C18A -79.5(15) . . . . ?
C25A B1A C17A C18A 159.3(12) . . . . ?
C9A B1A C17A C18A 42.8(18) . . . . ?
C22A C17A C18A C19A 2(2) . . . . ?
B1A C17A C18A C19A 173.1(13) . . . . ?
C17A C18A C19A C20A -3(2) . . . . ?
C17A C18A C19A C23A 176.7(14) . . . . ?
C23A C19A C20A C21A -174.9(15) . . . . ?
C18A C19A C20A C21A 5(3) . . . . ?
C19A C20A C21A C22A -6(2) . . . . ?
C19A C20A C21A C24A -175.4(16) . . . . ?
C20A C21A C22A C17A 6(2) . . . . ?
C24A C21A C22A C17A 175.0(15) . . . . ?
C18A C17A C22A C21A -3(2) . . . . ?
B1A C17A C22A C21A -173.5(14) . . . . ?
C20A C19A C23A F13R -155(2) . . . . ?
C18A C19A C23A F13R 25(2) . . . . ?
C20A C19A C23A F14R 80(3) . . . . ?
C18A C19A C23A F14R -100(2) . . . . ?
C20A C19A C23A F15A 1(4) . . . . ?
C18A C19A C23A F15A -179(3) . . . . ?
C20A C19A C23A F13A -126(3) . . . . ?
C18A C19A C23A F13A 54(3) . . . . ?
C20A C19A C23A F14A 118(4) . . . . ?
C18A C19A C23A F14A -62(3) . . . . ?
C20A C19A C23A F15R -33(2) . . . . ?
C18A C19A C23A F15R 147.5(16) . . . . ?
C22A C21A C24A F18R -60(2) . . . . ?
C20A C21A C24A F18R 109.3(19) . . . . ?
C22A C21A C24A F16R 169.0(16) . . . . ?
C20A C21A C24A F16R -21(2) . . . . ?
C22A C21A C24A F17R 60(2) . . . . ?
C20A C21A C24A F17R -130.8(17) . . . . ?
C22A C21A C24A F17A 128(4) . . . . ?
C20A C21A C24A F17A -62(4) . . . . ?
C22A C21A C24A F18A 1(5) . . . . ?
C20A C21A C24A F18A 171(4) . . . . ?
C22A C21A C24A F16A -127(4) . . . . ?
C20A C21A C24A F16A 42(4) . . . . ?
C1A B1A C25A C30A 32.5(19) . . . . ?
C17A B1A C25A C30A 148.6(13) . . . . ?
C9A B1A C25A C30A -89.3(15) . . . . ?
C1A B1A C25A C26A -157.2(14) . . . . ?
C17A B1A C25A C26A -41.1(18) . . . . ?
C9A B1A C25A C26A 81.0(17) . . . . ?
C30A C25A C26A C27A -4(2) . . . . ?
B1A C25A C26A C27A -174.4(16) . . . . ?
C25A C26A C27A C28A 0(3) . . . . ?
C25A C26A C27A C31A 179.9(15) . . . . ?
C26A C27A C28A C29A 3(3) . . . . ?
C31A C27A C28A C29A -176.5(16) . . . . ?
C27A C28A C29A C30A -3(2) . . . . ?
C27A C28A C29A C32A 175.9(15) . . . . ?
C28A C29A C30A C25A 0(2) . . . . ?
C32A C29A C30A C25A -179.0(14) . . . . ?
C26A C25A C30A C29A 3(2) . . . . ?
B1A C25A C30A C29A 174.6(14) . . . . ?
C26A C27A C31A F21R -173.9(19) . . . . ?
C28A C27A C31A F21R 6(3) . . . . ?
C26A C27A C31A F19R -48(3) . . . . ?
C28A C27A C31A F19R 131.1(19) . . . . ?
C26A C27A C31A F20R 70(2) . . . . ?
C28A C27A C31A F20R -111(2) . . . . ?
C26A C27A C31A F21A 138(5) . . . . ?
C28A C27A C31A F21A -42(5) . . . . ?
C26A C27A C31A F20A 5(5) . . . . ?
C28A C27A C31A F20A -175(5) . . . . ?
C26A C27A C31A F19A -107(4) . . . . ?
C28A C27A C31A F19A 72(4) . . . . ?
C30A C29A C32A F23R -137(4) . . . . ?
C28A C29A C32A F23R 44(4) . . . . ?
C30A C29A C32A F22R -12(4) . . . . ?
C28A C29A C32A F22R 169(4) . . . . ?
C30A C29A C32A F23A -167.5(17) . . . . ?
C28A C29A C32A F23A 14(2) . . . . ?
C30A C29A C32A F24A 66(2) . . . . ?
C28A C29A C32A F24A -112.7(19) . . . . ?
C30A C29A C32A F22A -50(2) . . . . ?
C28A C29A C32A F22A 131.2(18) . . . . ?
C30A C29A C32A F24R 99(3) . . . . ?
C28A C29A C32A F24R -80(3) . . . . ?
F13A C23A F15A F9D 141(16) . . . 1_556 ?
F14A C23A F15A F9D -116(16) . . . 1_556 ?
C19A C23A F15A F9D 5(17) . . . 1_556 ?
C25B B1B C1B C2B 30.3(14) . . . . ?
C9B B1B C1B C2B 148.2(10) . . . . ?
C17B B1B C1B C2B -91.3(11) . . . . ?
C25B B1B C1B C6B -155.9(10) . . . . ?
C9B B1B C1B C6B -38.0(14) . . . . ?
C17B B1B C1B C6B 82.5(11) . . . . ?
C6B C1B C2B C3B 0.0(15) . . . . ?
B1B C1B C2B C3B 174.2(10) . . . . ?
C1B C2B C3B C4B 3.5(18) . . . . ?
C1B C2B C3B C7B 178.3(11) . . . . ?
C2B C3B C4B C5B -5.9(18) . . . . ?
C7B C3B C4B C5B 179.3(11) . . . . ?
C3B C4B C5B C6B 5.0(17) . . . . ?
C3B C4B C5B C8B -176.7(11) . . . . ?
C4B C5B C6B C1B -1.8(17) . . . . ?
C8B C5B C6B C1B -179.9(11) . . . . ?
C2B C1B C6B C5B -0.7(16) . . . . ?
B1B C1B C6B C5B -174.7(10) . . . . ?
C4B C3B C7B F2B' 9(2) . . . . ?
C2B C3B C7B F2B' -165.8(18) . . . . ?
C4B C3B C7B F2B -17(2) . . . . ?
C2B C3B C7B F2B 167.8(19) . . . . ?
C4B C3B C7B F3B' 139.4(18) . . . . ?
C2B C3B C7B F3B' -36(2) . . . . ?
C4B C3B C7B F1B -133.5(18) . . . . ?
C2B C3B C7B F1B 52(2) . . . . ?
C4B C3B C7B F3B 114.4(18) . . . . ?
C2B C3B C7B F3B -61(2) . . . . ?
C4B C3B C7B F1B' -109.3(19) . . . . ?
C2B C3B C7B F1B' 75.7(19) . . . . ?
C25B B1B C9B C10B 94.6(13) . . . . ?
C1B B1B C9B C10B -30.2(15) . . . . ?
C17B B1B C9B C10B -144.2(12) . . . . ?
C25B B1B C9B C14B -76.9(12) . . . . ?
C1B B1B C9B C14B 158.3(10) . . . . ?
C17B B1B C9B C14B 44.3(14) . . . . ?
C14B C9B C10B C11B -0.2(18) . . . . ?
B1B C9B C10B C11B -172.1(12) . . . . ?
C9B C10B C11B C12B -2(2) . . . . ?
C9B C10B C11B C15B -178.8(12) . . . . ?
C10B C11B C12B C13B 3(2) . . . . ?
C15B C11B C12B C13B 179.8(12) . . . . ?
C11B C12B C13B C14B -2(2) . . . . ?
C11B C12B C13B C16B 179.7(12) . . . . ?
C12B C13B C14B C9B 0(2) . . . . ?
C16B C13B C14B C9B 178.5(11) . . . . ?
C10B C9B C14B C13B 1.0(17) . . . . ?
B1B C9B C14B C13B 173.4(11) . . . . ?
C12B C11B C15B F9B' 11(2) . . . . ?
C10B C11B C15B F9B' -171.7(17) . . . . ?
C12B C11B C15B F8B' -124.6(19) . . . . ?
C10B C11B C15B F8B' 53(2) . . . . ?
C12B C11B C15B F7B 157.5(16) . . . . ?
C10B C11B C15B F7B -25(2) . . . . ?
C12B C11B C15B F9B 32(2) . . . . ?
C10B C11B C15B F9B -150.7(17) . . . . ?
C12B C11B C15B F8B -88.6(19) . . . . ?
C10B C11B C15B F8B 88.6(19) . . . . ?
C12B C11B C15B F7B' 127.7(15) . . . . ?
C10B C11B C15B F7B' -55.2(18) . . . . ?
C12B C13B C16B F12U -148.9(17) . . . . ?
C14B C13B C16B F12U 33(2) . . . . ?
C12B C13B C16B F10U 90(2) . . . . ?
C14B C13B C16B F10U -89(2) . . . . ?
C12B C13B C16B F11U -27(2) . . . . ?
C14B C13B C16B F11U 154.6(16) . . . . ?
C12B C13B C16B F11B 5(3) . . . . ?
C14B C13B C16B F11B -173(2) . . . . ?
C12B C13B C16B F12B -127(2) . . . . ?
C14B C13B C16B F12B 54(2) . . . . ?
C12B C13B C16B F10B 119(2) . . . . ?
C14B C13B C16B F10B -60(2) . . . . ?
C25B B1B C17B C22B -39.0(15) . . . . ?
C9B B1B C17B C22B -155.7(11) . . . . ?
C1B B1B C17B C22B 85.0(12) . . . . ?
C25B B1B C17B C18B 145.7(11) . . . . ?
C9B B1B C17B C18B 29.0(15) . . . . ?
C1B B1B C17B C18B -90.2(12) . . . . ?
C22B C17B C18B C19B -1.1(18) . . . . ?
B1B C17B C18B C19B 174.3(11) . . . . ?
C17B C18B C19B C20B 3.3(19) . . . . ?
C17B C18B C19B C23B -177.3(11) . . . . ?
C18B C19B C20B C21B -4(2) . . . . ?
C23B C19B C20B C21B 176.2(13) . . . . ?
C19B C20B C21B C22B 3(2) . . . . ?
C19B C20B C21B C24B -176.8(12) . . . . ?
C18B C17B C22B C21B 0.1(18) . . . . ?
B1B C17B C22B C21B -175.4(11) . . . . ?
C20B C21B C22B C17B -1(2) . . . . ?
C24B C21B C22B C17B 178.9(11) . . . . ?
C18B C19B C23B F15U -45.6(18) . . . . ?
C20B C19B C23B F15U 133.8(15) . . . . ?
C18B C19B C23B F13U -171.8(14) . . . . ?
C20B C19B C23B F13U 8(2) . . . . ?
C18B C19B C23B F15B 47(2) . . . . ?
C20B C19B C23B F15B -133.4(18) . . . . ?
C18B C19B C23B F13B -74.0(18) . . . . ?
C20B C19B C23B F13B 105.5(18) . . . . ?
C18B C19B C23B F14B 163.6(16) . . . . ?
C20B C19B C23B F14B -17(2) . . . . ?
C18B C19B C23B F14U 71.1(16) . . . . ?
C20B C19B C23B F14U -109.4(15) . . . . ?
C20B C21B C24B F16U 8(3) . . . . ?
C22B C21B C24B F16U -172(3) . . . . ?
C20B C21B C24B F17B -79.3(19) . . . . ?
C22B C21B C24B F17B 100.5(17) . . . . ?
C20B C21B C24B F18U 137.8(19) . . . . ?
C22B C21B C24B F18U -42(2) . . . . ?
C20B C21B C24B F16B 36.8(19) . . . . ?
C22B C21B C24B F16B -143.4(14) . . . . ?
C20B C21B C24B F18B 159.0(17) . . . . ?
C22B C21B C24B F18B -21(2) . . . . ?
C20B C21B C24B F17U -110(2) . . . . ?
C22B C21B C24B F17U 69(2) . . . . ?
C9B B1B C25B C30B -85.1(13) . . . . ?
C1B B1B C25B C30B 36.7(15) . . . . ?
C17B B1B C25B C30B 153.0(11) . . . . ?
C9B B1B C25B C26B 92.7(13) . . . . ?
C1B B1B C25B C26B -145.5(12) . . . . ?
C17B B1B C25B C26B -29.3(16) . . . . ?
C30B C25B C26B C27B 1.7(19) . . . . ?
B1B C25B C26B C27B -176.1(12) . . . . ?
C25B C26B C27B C28B -2(2) . . . . ?
C25B C26B C27B C31B 179.0(12) . . . . ?
C26B C27B C28B C29B 1(2) . . . . ?
C31B C27B C28B C29B -179.6(12) . . . . ?
C27B C28B C29B C30B -0.8(19) . . . . ?
C27B C28B C29B C32B 179.2(13) . . . . ?
C26B C25B C30B C29B -1.2(18) . . . . ?
B1B C25B C30B C29B 176.7(11) . . . . ?
C28B C29B C30B C25B 0.8(19) . . . . ?
C32B C29B C30B C25B -179.2(12) . . . . ?
C28B C27B C31B F19U 131(3) . . . . ?
C26B C27B C31B F19U -49(3) . . . . ?
C28B C27B C31B F20U -108(2) . . . . ?
C26B C27B C31B F20U 72(3) . . . . ?
C28B C27B C31B F21U 15(3) . . . . ?
C26B C27B C31B F21U -166(2) . . . . ?
C28B C27B C31B F21B -16(2) . . . . ?
C26B C27B C31B F21B 163.6(16) . . . . ?
C28B C27B C31B F20B -145.6(17) . . . . ?
C26B C27B C31B F20B 34(2) . . . . ?
C28B C27B C31B F19B 99.2(17) . . . . ?
C26B C27B C31B F19B -81.6(17) . . . . ?
C28B C29B C32B F23U 102(2) . . . . ?
C30B C29B C32B F23U -78(2) . . . . ?
C28B C29B C32B F24U -136(2) . . . . ?
C30B C29B C32B F24U 44(2) . . . . ?
C28B C29B C32B F22B 10(3) . . . . ?
C30B C29B C32B F22B -170(2) . . . . ?
C28B C29B C32B F23B 132(3) . . . . ?
C30B C29B C32B F23B -48(3) . . . . ?
C28B C29B C32B F24B -108(2) . . . . ?
C30B C29B C32B F24B 72(2) . . . . ?
C28B C29B C32B F22U -16(2) . . . . ?
C30B C29B C32B F22U 163.8(19) . . . . ?
C6B C5B C8B F4Y -159(2) . . . . ?
C4B C5B C8B F4Y 23(3) . . . . ?
C6B C5B C8B F5Y 70.3(19) . . . . ?
C4B C5B C8B F5Y -107.8(17) . . . . ?
C6B C5B C8B F5B 98.3(18) . . . . ?
C4B C5B C8B F5B -79.8(18) . . . . ?
C6B C5B C8B F4B -142.6(18) . . . . ?
C4B C5B C8B F4B 39(2) . . . . ?
C6B C5B C8B F6B -25(2) . . . . ?
C4B C5B C8B F6B 157.2(17) . . . . ?
C6B C5B C8B F6Y -40.0(19) . . . . ?
C4B C5B C8B F6Y 141.9(16) . . . . ?
F13U C23B F13B F15U -141(3) . . . . ?
F15B C23B F13B F15U -24(3) . . . . ?
F14B C23B F13B F15U -130(3) . . . . ?
F14U C23B F13B F15U -37(3) . . . . ?
C19B C23B F13B F15U 102(3) . . . . ?
F15U C23B F14B F13U -54(4) . . . . ?
F15B C23B F14B F13U -141(4) . . . . ?
F13B C23B F14B F13U -31(4) . . . . ?
F14U C23B F14B F13U -155(4) . . . . ?
C19B C23B F14B F13U 94(4) . . . . ?
F15U C23B F15B F14U -161(4) . . . . ?
F13U C23B F15B F14U -55(4) . . . . ?
F13B C23B F15B F14U -150(4) . . . . ?
F14B C23B F15B F14U -40(4) . . . . ?
C19B C23B F15B F14U 85(4) . . . . ?
F13U C23B F15B F15U 106.0(16) . . . . ?
F13B C23B F15B F15U 10.5(13) . . . . ?
F14B C23B F15B F15U 121.4(16) . . . . ?
F14U C23B F15B F15U 161(4) . . . . ?
C19B C23B F15B F15U -113.6(13) . . . . ?
F15U C23B F13U F14B 134(4) . . . . ?
F15B C23B F13U F14B 44(4) . . . . ?
F13B C23B F13U F14B 151(4) . . . . ?
F14U C23B F13U F14B 25(4) . . . . ?
C19B C23B F13U F14B -97(4) . . . . ?
F15U F15B F14U C23B -18(4) . . . . ?
F15U C23B F14U F15B 19(4) . . . . ?
F13U C23B F14U F15B 131(4) . . . . ?
F13B C23B F14U F15B 35(4) . . . . ?
F14B C23B F14U F15B 141(4) . . . . ?
C19B C23B F14U F15B -104(4) . . . . ?
C23B F13B F15U F15B 24(3) . . . . ?
F13U C23B F15U F13B 41(3) . . . . ?
F15B C23B F15U F13B 157(3) . . . . ?
F14B C23B F15U F13B 60(3) . . . . ?
F14U C23B F15U F13B 149(3) . . . . ?
C19B C23B F15U F13B -89(3) . . . . ?
F13U C23B F15U F15B -115.6(16) . . . . ?
F13B C23B F15U F15B -157(3) . . . . ?
F14B C23B F15U F15B -96.9(19) . . . . ?
F14U C23B F15U F15B -7.3(15) . . . . ?
C19B C23B F15U F15B 114.4(15) . . . . ?
F14U F15B F15U F13B -7(7) . . . . ?
C23B F15B F15U F13B -31(4) . . . . ?
F14U F15B F15U C23B 25(5) . . . . ?
C25C B1C C1C C6C -155.6(11) . . . . ?
C9C B1C C1C C6C -36.2(15) . . . . ?
C17C B1C C1C C6C 81.5(13) . . . . ?
C25C B1C C1C C2C 29.9(15) . . . . ?
C9C B1C C1C C2C 149.4(11) . . . . ?
C17C B1C C1C C2C -92.9(12) . . . . ?
C6C C1C C2C C3C 1.3(18) . . . . ?
B1C C1C C2C C3C 176.0(11) . . . . ?
C1C C2C C3C C4C 2(2) . . . . ?
C1C C2C C3C C7C -178.4(12) . . . . ?
C2C C3C C4C C5C -3.7(19) . . . . ?
C7C C3C C4C C5C 176.3(12) . . . . ?
C3C C4C C5C C6C 3(2) . . . . ?
C3C C4C C5C C8C -176.7(12) . . . . ?
C2C C1C C6C C5C -2.1(18) . . . . ?
B1C C1C C6C C5C -176.7(11) . . . . ?
C4C C5C C6C C1C 0(2) . . . . ?
C8C C5C C6C C1C 179.6(12) . . . . ?
C4C C5C C8C F4C' 147(2) . . . . ?
C6C C5C C8C F4C' -33(2) . . . . ?
C4C C5C C8C F5C -10(2) . . . . ?
C6C C5C C8C F5C 170.2(18) . . . . ?
C4C C5C C8C F4C 119.5(18) . . . . ?
C6C C5C C8C F4C -60(2) . . . . ?
C4C C5C C8C F5C' 15(2) . . . . ?
C6C C5C C8C F5C' -164.3(19) . . . . ?
C4C C5C C8C F6C -128.2(19) . . . . ?
C6C C5C C8C F6C 52(2) . . . . ?
C4C C5C C8C F6C' -103(2) . . . . ?
C6C C5C C8C F6C' 77(2) . . . . ?
C25C B1C C9C C14C -78.9(13) . . . . ?
C1C B1C C9C C14C 156.8(10) . . . . ?
C17C B1C C9C C14C 44.0(13) . . . . ?
C25C B1C C9C C10C 88.2(11) . . . . ?
C1C B1C C9C C10C -36.1(14) . . . . ?
C17C B1C C9C C10C -148.8(9) . . . . ?
C14C C9C C10C C11C -5.0(15) . . . . ?
B1C C9C C10C C11C -173.3(10) . . . . ?
C9C C10C C11C C12C 6.6(17) . . . . ?
C9C C10C C11C C15C 178.0(10) . . . . ?
C10C C11C C12C C13C -6.9(17) . . . . ?
C15C C11C C12C C13C -178.0(10) . . . . ?
C11C C12C C13C C14C 6.4(17) . . . . ?
C11C C12C C13C C16C -176.3(10) . . . . ?
C12C C13C C14C C9C -5.8(19) . . . . ?
C16C C13C C14C C9C 177.0(11) . . . . ?
C10C C9C C14C C13C 4.8(17) . . . . ?
B1C C9C C14C C13C 172.8(11) . . . . ?
C12C C11C C15C F7C' 118.3(16) . . . . ?
C10C C11C C15C F7C' -53.4(18) . . . . ?
C12C C11C C15C F9C' -7(2) . . . . ?
C10C C11C C15C F9C' -178.7(16) . . . . ?
C12C C11C C15C F8C' -121.8(16) . . . . ?
C10C C11C C15C F8C' 66.5(17) . . . . ?
C12C C11C C15C F7C 90(2) . . . . ?
C10C C11C C15C F7C -82(2) . . . . ?
C12C C11C C15C F8C -145(2) . . . . ?
C10C C11C C15C F8C 43(2) . . . . ?
C12C C11C C15C F9C -31(2) . . . . ?
C10C C11C C15C F9C 157.1(19) . . . . ?
C14C C13C C16C F12X 26(3) . . . . ?
C12C C13C C16C F12X -151(2) . . . . ?
C14C C13C C16C F10X -93(3) . . . . ?
C12C C13C C16C F10X 90(3) . . . . ?
C14C C13C C16C F11C 163.2(16) . . . . ?
C12C C13C C16C F11C -14.1(18) . . . . ?
C14C C13C C16C F12C 47(2) . . . . ?
C12C C13C C16C F12C -130.5(17) . . . . ?
C14C C13C C16C F11X 143(2) . . . . ?
C12C C13C C16C F11X -35(2) . . . . ?
C14C C13C C16C F10C -69.4(17) . . . . ?
C12C C13C C16C F10C 113.3(16) . . . . ?
C25C B1C C17C C22C -39.6(14) . . . . ?
C9C B1C C17C C22C -157.7(9) . . . . ?
C1C B1C C17C C22C 83.5(11) . . . . ?
C25C B1C C17C C18C 144.9(10) . . . . ?
C9C B1C C17C C18C 26.8(13) . . . . ?
C1C B1C C17C C18C -92.0(12) . . . . ?
C22C C17C C18C C19C -0.7(15) . . . . ?
B1C C17C C18C C19C 175.1(10) . . . . ?
C17C C18C C19C C20C 1.6(18) . . . . ?
C17C C18C C19C C23C 179.7(9) . . . . ?
C18C C19C C20C C21C -3.1(17) . . . . ?
C23C C19C C20C C21C 178.7(10) . . . . ?
C19C C20C C21C C22C 4.0(17) . . . . ?
C19C C20C C21C C24C -177.4(11) . . . . ?
C20C C21C C22C C17C -3.6(18) . . . . ?
C24C C21C C22C C17C 177.8(11) . . . . ?
C18C C17C C22C C21C 1.9(16) . . . . ?
B1C C17C C22C C21C -174.1(11) . . . . ?
C22C C21C C24C F18X -34.4(19) . . . . ?
C20C C21C C24C F18X 147.0(15) . . . . ?
C22C C21C C24C F16X -153.5(16) . . . . ?
C20C C21C C24C F16X 28(2) . . . . ?
C22C C21C C24C F17X 93(2) . . . . ?
C20C C21C C24C F17X -86(2) . . . . ?
C22C C21C C24C F16C 174.5(17) . . . . ?
C20C C21C C24C F16C -4(2) . . . . ?
C22C C21C C24C F18C -63(2) . . . . ?
C20C C21C C24C F18C 118.5(19) . . . . ?
C22C C21C C24C F17C 60(2) . . . . ?
C20C C21C C24C F17C -118.3(19) . . . . ?
C9C B1C C25C C30C -82.1(11) . . . . ?
C1C B1C C25C C30C 40.8(14) . . . . ?
C17C B1C C25C C30C 157.1(10) . . . . ?
C9C B1C C25C C26C 90.8(12) . . . . ?
C1C B1C C25C C26C -146.4(10) . . . . ?
C17C B1C C25C C26C -30.0(14) . . . . ?
C30C C25C C26C C27C 0.3(16) . . . . ?
B1C C25C C26C C27C -172.8(10) . . . . ?
C25C C26C C27C C28C -2.8(17) . . . . ?
C25C C26C C27C C31C 175.9(10) . . . . ?
C26C C27C C28C C29C 3.3(17) . . . . ?
C31C C27C C28C C29C -175.3(11) . . . . ?
C27C C28C C29C C30C -1.4(17) . . . . ?
C27C C28C C29C C32C 179.9(11) . . . . ?
C28C C29C C30C C25C -1.1(18) . . . . ?
C32C C29C C30C C25C 177.6(11) . . . . ?
C26C C25C C30C C29C 1.6(16) . . . . ?
B1C C25C C30C C29C 174.9(10) . . . . ?
C26C C27C C31C F19X -56.1(17) . . . . ?
C28C C27C C31C F19X 122.5(15) . . . . ?
C26C C27C C31C F21X -178.2(14) . . . . ?
C28C C27C C31C F21X 0.4(18) . . . . ?
C26C C27C C31C F20X 64.9(16) . . . . ?
C28C C27C C31C F20X -116.4(15) . . . . ?
C26C C27C C31C F20C 37(2) . . . . ?
C28C C27C C31C F20C -145(2) . . . . ?
C26C C27C C31C F21C 157.9(18) . . . . ?
C28C C27C C31C F21C -23(2) . . . . ?
C26C C27C C31C F19C -85(2) . . . . ?
C28C C27C C31C F19C 94(2) . . . . ?
C30C C29C C32C F24X 11(2) . . . . ?
C28C C29C C32C F24X -170.7(15) . . . . ?
C30C C29C C32C F23C 153.1(18) . . . . ?
C28C C29C C32C F23C -28(2) . . . . ?
C30C C29C C32C F22C -83(2) . . . . ?
C28C C29C C32C F22C 96(2) . . . . ?
C30C C29C C32C F23X 134.3(14) . . . . ?
C28C C29C C32C F23X -47.0(16) . . . . ?
C30C C29C C32C F22X -112.9(15) . . . . ?
C28C C29C C32C F22X 65.8(17) . . . . ?
C30C C29C C32C F24C 34.5(18) . . . . ?
C28C C29C C32C F24C -146.7(14) . . . . ?
C4C C3C C7C F1C' -132(2) . . . . ?
C2C C3C C7C F1C' 48(2) . . . . ?
C4C C3C C7C F3C 16(2) . . . . ?
C2C C3C C7C F3C -164.2(15) . . . . ?
C4C C3C C7C F2C 137.1(16) . . . . ?
C2C C3C C7C F2C -42.9(18) . . . . ?
C4C C3C C7C F1C -98.3(16) . . . . ?
C2C C3C C7C F1C 81.7(16) . . . . ?
C4C C3C C7C F3C' -9(2) . . . . ?
C2C C3C C7C F3C' 171.0(17) . . . . ?
C4C C3C C7C F2C' 103(2) . . . . ?
C2C C3C C7C F2C' -77(2) . . . . ?
C18C C19C C23C F15X 178.3(17) . . . . ?
C20C C19C C23C F15X -4(2) . . . . ?
C18C C19C C23C F14X -47.9(17) . . . . ?
C20C C19C C23C F14X 130.3(15) . . . . ?
C18C C19C C23C F13C 35.1(17) . . . . ?
C20C C19C C23C F13C -146.7(14) . . . . ?
C18C C19C C23C F15C 155.3(13) . . . . ?
C20C C19C C23C F15C -26.5(16) . . . . ?
C18C C19C C23C F14C -87.0(15) . . . . ?
C20C C19C C23C F14C 91.2(15) . . . . ?
C18C C19C C23C F13X 63.3(15) . . . . ?
C20C C19C C23C F13X -118.5(13) . . . . ?
C17D B1D C1D C2D -82.9(18) . . . . ?
C25D B1D C1D C2D 46(2) . . . . ?
C9D B1D C1D C2D 156.6(15) . . . . ?
C17D B1D C1D C6D 87(2) . . . . ?
C25D B1D C1D C6D -144.0(17) . . . . ?
C9D B1D C1D C6D -33(2) . . . . ?
C6D C1D C2D C3D 4(2) . . . . ?
B1D C1D C2D C3D 175.0(16) . . . . ?
C1D C2D C3D C7D 174.6(18) . . . . ?
C1D C2D C3D C4D -3(3) . . . . ?
C2D C3D C4D C5D 2(3) . . . . ?
C7D C3D C4D C5D -175.5(18) . . . . ?
C3D C4D C5D C6D -3(3) . . . . ?
C3D C4D C5D C8D -180.0(17) . . . . ?
C4D C5D C6D C1D 4(3) . . . . ?
C8D C5D C6D C1D -179.3(18) . . . . ?
C2D C1D C6D C5D -4(3) . . . . ?
B1D C1D C6D C5D -174.5(17) . . . . ?
C2D C3D C7D F2D -61(3) . . . . ?
C4D C3D C7D F2D 117(2) . . . . ?
C2D C3D C7D F3D 164.7(19) . . . . ?
C4D C3D C7D F3D -18(3) . . . . ?
C2D C3D C7D F1D 62(2) . . . . ?
C4D C3D C7D F1D -120.3(19) . . . . ?
C6D C5D C8D F4D 164(2) . . . . ?
C4D C5D C8D F4D -19(3) . . . . ?
C6D C5D C8D F5D 33(3) . . . . ?
C4D C5D C8D F5D -149.3(19) . . . . ?
C6D C5D C8D F6D -70(2) . . . . ?
C4D C5D C8D F6D 107.4(19) . . . . ?
C17D B1D C9D C10D -155.9(15) . . . . ?
C25D B1D C9D C10D 80.7(18) . . . . ?
C1D B1D C9D C10D -38(2) . . . . ?
C17D B1D C9D C14D 34(2) . . . . ?
C25D B1D C9D C14D -89.8(18) . . . . ?
C1D B1D C9D C14D 151.8(15) . . . . ?
C14D C9D C10D C11D 0(2) . . . . ?
B1D C9D C10D C11D -170.7(15) . . . . ?
C9D C10D C11D C12D -1(3) . . . . ?
C9D C10D C11D C15D 180.0(16) . . . . ?
C10D C11D C12D C13D 0(3) . . . . ?
C15D C11D C12D C13D 178.7(17) . . . . ?
C11D C12D C13D C14D 2(3) . . . . ?
C11D C12D C13D C16D -178.5(15) . . . . ?
C12D C13D C14D C9D -3(3) . . . . ?
C16D C13D C14D C9D 177.8(15) . . . . ?
C10D C9D C14D C13D 2(2) . . . . ?
B1D C9D C14D C13D 172.5(15) . . . . ?
C10D C11D C15D F8D' 101(2) . . . . ?
C12D C11D C15D F8D' -78(2) . . . . ?
C10D C11D C15D F9D' -143.0(18) . . . . ?
C12D C11D C15D F9D' 38(3) . . . . ?
C10D C11D C15D F7D' -22(3) . . . . ?
C12D C11D C15D F7D' 159.5(18) . . . . ?
C10D C11D C15D F7D -64(5) . . . . ?
C12D C11D C15D F7D 117(5) . . . . ?
C10D C11D C15D F9D 173(12) . . . . ?
C12D C11D C15D F9D -6(13) . . . . ?
C10D C11D C15D F8D 30(5) . . . . ?
C12D C11D C15D F8D -149(5) . . . . ?
C25D B1D C17D C22D -33(2) . . . . ?
C1D B1D C17D C22D 93.7(17) . . . . ?
C9D B1D C17D C22D -147.0(14) . . . . ?
C25D B1D C17D C18D 157.6(13) . . . . ?
C1D B1D C17D C18D -75.6(16) . . . . ?
C9D B1D C17D C18D 43.7(19) . . . . ?
C22D C17D C18D C19D 4(2) . . . . ?
B1D C17D C18D C19D 174.1(13) . . . . ?
C17D C18D C19D C20D -6(2) . . . . ?
C17D C18D C19D C23D 177.8(14) . . . . ?
C18D C19D C20D C21D 5(2) . . . . ?
C23D C19D C20D C21D -178.8(14) . . . . ?
C19D C20D C21D C24D 177.2(16) . . . . ?
C19D C20D C21D C22D -2(2) . . . . ?
C18D C17D C22D C21D -2(2) . . . . ?
B1D C17D C22D C21D -172.0(14) . . . . ?
C20D C21D C22D C17D 1(2) . . . . ?
C24D C21D C22D C17D -178.3(15) . . . . ?
C20D C21D C24D F18W 133.1(18) . . . . ?
C22D C21D C24D F18W -47(2) . . . . ?
C20D C21D C24D F17W -103(2) . . . . ?
C22D C21D C24D F17W 77(2) . . . . ?
C20D C21D C24D F16W 16(2) . . . . ?
C22D C21D C24D F16W -164.4(14) . . . . ?
C20D C21D C24D F18D 171(3) . . . . ?
C22D C21D C24D F18D -10(3) . . . . ?
C20D C21D C24D F16D 37(4) . . . . ?
C22D C21D C24D F16D -143(3) . . . . ?
C20D C21D C24D F17D -79(3) . . . . ?
C22D C21D C24D F17D 101(3) . . . . ?
C17D B1D C25D C30D 146.5(17) . . . . ?
C1D B1D C25D C30D 22(2) . . . . ?
C9D B1D C25D C30D -93.6(19) . . . . ?
C17D B1D C25D C26D -34(2) . . . . ?
C1D B1D C25D C26D -158.3(15) . . . . ?
C9D B1D C25D C26D 85.7(18) . . . . ?
C30D C25D C26D C27D 1(2) . . . . ?
B1D C25D C26D C27D -178.2(15) . . . . ?
C25D C26D C27D C28D -5(3) . . . . ?
C25D C26D C27D C31D -178.9(16) . . . . ?
C26D C27D C28D C29D 12(3) . . . . ?
C31D C27D C28D C29D -174.9(18) . . . . ?
C27D C28D C29D C30D -15(3) . . . . ?
C27D C28D C29D C32D -178.2(18) . . . . ?
C26D C25D C30D C29D -5(3) . . . . ?
B1D C25D C30D C29D 174.5(17) . . . . ?
C32D C29D C30D C25D 174.0(19) . . . . ?
C28D C29D C30D C25D 11(3) . . . . ?
C28D C27D C31D F20M -76(3) . . . . ?
C26D C27D C31D F20M 98(3) . . . . ?
C28D C27D C31D F19M 151(3) . . . . ?
C26D C27D C31D F19M -35(3) . . . . ?
C28D C27D C31D F21D 5(3) . . . . ?
C26D C27D C31D F21D 178(2) . . . . ?
C28D C27D C31D F20D -108(3) . . . . ?
C26D C27D C31D F20D 66(3) . . . . ?
C28D C27D C31D F19D 135(2) . . . . ?
C26D C27D C31D F19D -52(3) . . . . ?
C28D C27D C31D F21M 33(3) . . . . ?
C26D C27D C31D F21M -153.4(19) . . . . ?
C30D C29D C32D F22M -173(2) . . . . ?
C28D C29D C32D F22M -10(3) . . . . ?
C30D C29D C32D F23M -36(3) . . . . ?
C28D C29D C32D F23M 126(2) . . . . ?
C30D C29D C32D F23D -76(5) . . . . ?
C28D C29D C32D F23D 86(4) . . . . ?
C30D C29D C32D F24D 49(3) . . . . ?
C28D C29D C32D F24D -149(3) . . . . ?
C30D C29D C32D F22D 153(3) . . . . ?
C28D C29D C32D F22D -45(3) . . . . ?
C30D C29D C32D F24M 76(2) . . . . ?
C28D C29D C32D F24M -121.4(18) . . . . ?
F7D C15D F9D F15A 4(41) . . . 1_554 ?
F8D C15D F9D F15A -88(41) . . . 1_554 ?
C11D C15D F9D F15A 128(36) . . . 1_554 ?
C14D C13D C16D F10D -174.2(18) . . . . ?
C12D C13D C16D F10D 7(2) . . . . ?
C14D C13D C16D F12D 64(2) . . . . ?
C12D C13D C16D F12D -115.3(18) . . . . ?
C14D C13D C16D F11W -85(3) . . . . ?
C12D C13D C16D F11W 96(3) . . . . ?
C14D C13D C16D F12W 25(4) . . . . ?
C12D C13D C16D F12W -154(3) . . . . ?
C14D C13D C16D F11D -43(2) . . . . ?
C12D C13D C16D F11D 137.5(18) . . . . ?
C14D C13D C16D F10W 147(4) . . . . ?
C12D C13D C16D F10W -32(4) . . . . ?
C20D C19D C23D F15W -16(3) . . . . ?
C18D C19D C23D F15W 160.5(19) . . . . ?
C20D C19D C23D F14W 110(2) . . . . ?
C18D C19D C23D F14W -73(2) . . . . ?
C20D C19D C23D F13D -176(3) . . . . ?
C18D C19D C23D F13D 0(3) . . . . ?
C20D C19D C23D F14D 63(3) . . . . ?
C18D C19D C23D F14D -120(3) . . . . ?
C20D C19D C23D F13W -139.5(17) . . . . ?
C18D C19D C23D F13W 37(2) . . . . ?
C20D C19D C23D F15D -49(3) . . . . ?
C18D C19D C23D F15D 128(3) . . . . ?
C4E O1E C1E C2E 16(5) . . . . ?
Cs1E O1E C1E C2E -138(3) . . . . ?
O1E C1E C2E C3E -5(5) . . . . ?
C1E C2E C3E C4E -7(5) . . . . ?
C1E O1E C4E C3E -21(4) . . . . ?
Cs1E O1E C4E C3E 132(3) . . . . ?
C2E C3E C4E O1E 17(4) . . . . ?
C4E' O1E' C1E' C2E' 18(4) . . . . ?
Cs1E O1E' C1E' C2E' -117(3) . . . . ?
C4E' O1E' C1E' Cs1E 135(3) . . . . ?
O1E' C1E' C2E' C3E' -21(4) . . . . ?
Cs1E C1E' C2E' C3E' -91(3) . . . . ?
C1E' C2E' C3E' C4E' 16(4) . . . . ?
C1E' O1E' C4E' C3E' -8(4) . . . . ?
Cs1E O1E' C4E' C3E' 101(3) . . . . ?
C2E' C3E' C4E' O1E' -5(4) . . . . ?
C8E O2E C5E C6E -41.3(19) . . . . ?
Cs1E O2E C5E C6E 166.3(10) . . . . ?
C8E O2E C5E Cs1E 152.4(18) . . . . ?
O2E C5E C6E C7E 37.6(17) . . . . ?
Cs1E C5E C6E C7E 62(3) . . . . ?
C5E C6E C7E C8E -21.3(19) . . . . ?
C5E O2E C8E C7E 27(2) . . . . ?
Cs1E O2E C8E C7E 166.4(11) . . . . ?
C6E C7E C8E O2E -3(2) . . . . ?
C12E O3E C9E C10E -31(2) . . . . ?
Cs1E O3E C9E C10E 160.9(13) . . . . ?
O3E C9E C10E C11E 37(2) . . . . ?
C9E C10E C11E C12E -29(2) . . . . ?
C9E O3E C12E C11E 12(2) . . . . ?
Cs1E O3E C12E C11E 168.4(17) . . . . ?
C10E C11E C12E O3E 12(2) . . . . ?
C16E O4E C13E C14E 5(5) . . . . ?
Cs1E O4E C13E C14E -169(3) . . . . ?
O4E C13E C14E C15E -7(5) . . . . ?
C13E C14E C15E C16E 6(5) . . . . ?
C13E O4E C16E C15E -1(5) . . . . ?
Cs1E O4E C16E C15E 173(2) . . . . ?
C14E C15E C16E O4E -3(5) . . . . ?
C16I O4E' C13I C14I 1(4) . . . . ?
Cs1E O4E' C13I C14I -132(3) . . . . ?
O4E' C13I C14I C15I 4(5) . . . . ?
C13I C14I C15I C16I -7(5) . . . . ?
C13I O4E' C16I C15I -5(4) . . . . ?
Cs1E O4E' C16I C15I 139(3) . . . . ?
C13I O4E' C16I Cs1E -144(3) . . . . ?
C14I C15I C16I O4E' 7(5) . . . . ?
C14I C15I C16I Cs1E 59(5) . . . . ?
C20E O5E C17E C18E -12(4) . . . . ?
Cs1E O5E C17E C18E 146(3) . . . . ?
O5E C17E C18E C19E 4(5) . . . . ?
C17E C18E C19E C20E 4(5) . . . . ?
C17E O5E C20E C19E 14(4) . . . . ?
Cs1E O5E C20E C19E -135(2) . . . . ?
C18E C19E C20E O5E -11(4) . . . . ?
C20I O5E' C17I C18I -6(5) . . . . ?
Cs1E O5E' C17I C18I 118(3) . . . . ?
O5E' C17I C18I C19I 1(6) . . . . ?
C17I C18I C19I C20I 3(6) . . . . ?
C17I O5E' C20I C19I 8(5) . . . . ?
Cs1E O5E' C20I C19I -121(3) . . . . ?
C17I O5E' C20I Cs1E 129(4) . . . . ?
C18I C19I C20I O5E' -7(5) . . . . ?
C18I C19I C20I Cs1E -60(5) . . . . ?
C24E O6E C21E C22E 20(3) . . . . ?
Cs1E O6E C21E C22E -107(2) . . . . ?
C24E O6E C21E Cs1E 128(2) . . . . ?
O6E C21E C22E C23E -29(3) . . . . ?
Cs1E C21E C22E C23E -82(2) . . . . ?
C21E C22E C23E C24E 28(3) . . . . ?
C21E O6E C24E C23E -3(3) . . . . ?
Cs1E O6E C24E C23E 119.1(18) . . . . ?
C22E C23E C24E O6E -15(3) . . . . ?
C24R O6E' C21R C22R -9(10) . . . . ?
Cs1E O6E' C21R C22R -147(7) . . . . ?
C24R O6E' C21R Cs1E 138(5) . . . . ?
O6E' C21R C22R C23R 1(11) . . . . ?
Cs1E C21R C22R C23R -63(12) . . . . ?
C21R C22R C23R C24R 8(11) . . . . ?
C22R C23R C24R O6E' -13(9) . . . . ?
C21R O6E' C24R C23R 13(8) . . . . ?
Cs1E O6E' C24R C23R 128(6) . . . . ?
C28E O7E C25E C26E -6(2) . . . . ?
Cs1E O7E C25E C26E 137.5(13) . . . . ?
O7E C25E C26E C27E 26(2) . . . . ?
C25E C26E C27E C28E -33(2) . . . . ?
C25E O7E C28E C27E -15(2) . . . . ?
Cs1E O7E C28E C27E -157.8(12) . . . . ?
C26E C27E C28E O7E 30(2) . . . . ?
C4F O1F C1F C2F -17(3) . . . . ?
Cs1F O1F C1F C2F -169(2) . . . . ?
O1F C1F C2F C3F -4(3) . . . . ?
C1F C2F C3F C4F 21(3) . . . . ?
C1F O1F C4F C3F 31(3) . . . . ?
Cs1F O1F C4F C3F -162.6(16) . . . . ?
C2F C3F C4F O1F -33(3) . . . . ?
C8F O2F C5F C6F 32.7(18) . . . . ?
Cs1F O2F C5F C6F -167.8(10) . . . . ?
O2F C5F C6F C7F -29.6(17) . . . . ?
C5F C6F C7F C8F 16(2) . . . . ?
C6F C7F C8F O2F 3(2) . . . . ?
C5F O2F C8F C7F -22(2) . . . . ?
Cs1F O2F C8F C7F -170.9(13) . . . . ?
C12F O3F C9F C10F -23(2) . . . . ?
Cs1F O3F C9F C10F 114.6(13) . . . . ?
O3F C9F C10F C11F 27(2) . . . . ?
C9F C10F C11F C12F -20(2) . . . . ?
C9F O3F C12F C11F 11(2) . . . . ?
Cs1F O3F C12F C11F -118.1(14) . . . . ?
C10F C11F C12F O3F 6(2) . . . . ?
C12J O3F' C9F' C10J -37(5) . . . . ?
Cs1F O3F' C9F' C10J 141(3) . . . . ?
O3F' C9F' C10J C11J 47(4) . . . . ?
C9F' C10J C11J C12J -38(5) . . . . ?
C9F' O3F' C12J C11J 12(5) . . . . ?
Cs1F O3F' C12J C11J -165(4) . . . . ?
C10J C11J C12J O3F' 17(6) . . . . ?
C16F O4F C13F C14F -44(2) . . . . ?
Cs1F O4F C13F C14F 122.2(13) . . . . ?
O4F C13F C14F C15F 26(2) . . . . ?
C13F C14F C15F C16F -1(2) . . . . ?
C13F O4F C16F C15F 43(2) . . . . ?
Cs1F O4F C16F C15F -122.1(14) . . . . ?
C14F C15F C16F O4F -25(2) . . . . ?
C20F O5F C17F C18F 3.7(19) . . . . ?
Cs1F O5F C17F C18F -121.7(12) . . . . ?
O5F C17F C18F C19F 21.9(19) . . . . ?
C17F C18F C19F C20F -36.6(16) . . . . ?
C17F O5F C20F C19F -28.2(16) . . . . ?
Cs1F O5F C20F C19F 99.6(10) . . . . ?
C17F O5F C20F Cs1F -127.8(15) . . . . ?
C18F C19F C20F O5F 40.5(14) . . . . ?
C18F C19F C20F Cs1F 90.8(11) . . . . ?
C24F O6F C21F C22F 13(3) . . . . ?
Cs1F O6F C21F C22F -133.9(15) . . . . ?
O6F C21F C22F C23F -31(2) . . . . ?
C21F C22F C23F C24F 37(2) . . . . ?
C21F O6F C24F C23F 12(2) . . . . ?
Cs1F O6F C24F C23F 158.3(13) . . . . ?
C22F C23F C24F O6F -32(2) . . . . ?
C28F O7F C25F C26F 6(2) . . . . ?
Cs1F O7F C25F C26F 157.7(12) . . . . ?
O7F C25F C26F C27F -28(2) . . . . ?
C25F C26F C27F C28F 36.7(18) . . . . ?
C25F O7F C28F C27F 17.4(18) . . . . ?
Cs1F O7F C28F C27F -133.2(11) . . . . ?
C26F C27F C28F O7F -33.5(17) . . . . ?
C4G O1G C1G C2G 22(2) . . . . ?
Cs1G O1G C1G C2G 168.6(14) . . . . ?
O1G C1G C2G C3G -2(2) . . . . ?
C1G C2G C3G C4G -19(2) . . . . ?
C1G O1G C4G C3G -33.7(18) . . . . ?
Cs1G O1G C4G C3G 163.9(10) . . . . ?
C2G C3G C4G O1G 32.4(18) . . . . ?
C8G O2G C5G C6G -4(2) . . . . ?
Cs1G O2G C5G C6G -148.0(13) . . . . ?
O2G C5G C6G C7G 28(2) . . . . ?
C5G C6G C7G C8G -37(2) . . . . ?
C5G O2G C8G C7G -18(2) . . . . ?
Cs1G O2G C8G C7G 128.1(14) . . . . ?
C6G C7G C8G O2G 35(2) . . . . ?
C12G O3G C9G C10G -15(3) . . . . ?
Cs1G O3G C9G C10G 123.5(19) . . . . ?
O3G C9G C10G C11G 1(3) . . . . ?
C9G C10G C11G C12G 14(3) . . . . ?
C9G O3G C12G C11G 24(3) . . . . ?
Cs1G O3G C12G C11G -115.3(18) . . . . ?
C10G C11G C12G O3G -23(3) . . . . ?
C12P O3G' C9G' C10P 14(4) . . . . ?
Cs1G O3G' C9G' C10P -123(2) . . . . ?
C12P O3G' C9G' Cs1G 137(3) . . . . ?
O3G' C9G' C10P C11P -9(4) . . . . ?
Cs1G C9G' C10P C11P -54(3) . . . . ?
C9G' C10P C11P C12P 0(4) . . . . ?
C9G' O3G' C12P C11P -14(3) . . . . ?
Cs1G O3G' C12P C11P 121(2) . . . . ?
C10P C11P C12P O3G' 8(4) . . . . ?
C16G O4G C13G C14G -17(2) . . . . ?
Cs1G O4G C13G C14G 135.7(13) . . . . ?
O4G C13G C14G C15G 33(2) . . . . ?
C13G C14G C15G C16G -34.1(19) . . . . ?
C13G O4G C16G C15G -4.5(19) . . . . ?
Cs1G O4G C16G C15G -159.4(11) . . . . ?
C14G C15G C16G O4G 24.0(18) . . . . ?
C20G O5G C17G C18G -34.4(18) . . . . ?
Cs1G O5G C17G C18G 165.5(11) . . . . ?
O5G C17G C18G C19G 35.4(17) . . . . ?
C17G C18G C19G C20G -23.3(17) . . . . ?
C17G O5G C20G C19G 19.8(19) . . . . ?
Cs1G O5G C20G C19G 167.5(11) . . . . ?
C18G C19G C20G O5G 3.1(19) . . . . ?
C24G O6G C21G C22G -10(3) . . . . ?
Cs1G O6G C21G C22G 116.2(17) . . . . ?
O6G C21G C22G C23G -8(3) . . . . ?
C21G C22G C23G C24G 22(3) . . . . ?
C21G O6G C24G C23G 24(3) . . . . ?
Cs1G O6G C24G C23G -116.1(16) . . . . ?
C21G O6G C24G Cs1G 140(2) . . . . ?
C22G C23G C24G O6G -28(2) . . . . ?
C22G C23G C24G Cs1G -84.9(18) . . . . ?
C24P O6G' C21P C22P -5(7) . . . . ?
Cs1G O6G' C21P C22P 122(4) . . . . ?
O6G' C21P C22P C23P 8(6) . . . . ?
C21P C22P C23P C24P -8(6) . . . . ?
C21P O6G' C24P C23P 0(7) . . . . ?
Cs1G O6G' C24P C23P -128(4) . . . . ?
C21P O6G' C24P Cs1G 129(6) . . . . ?
C22P C23P C24P O6G' 5(7) . . . . ?
C22P C23P C24P Cs1G -43(6) . . . . ?
C28G O7G C25G C26G 26.7(18) . . . . ?
Cs1G O7G C25G C26G -105.4(11) . . . . ?
O7G C25G C26G C27G -39.6(17) . . . . ?
C25G C26G C27G C28G 36.4(18) . . . . ?
C25G O7G C28G C27G -5.3(19) . . . . ?
Cs1G O7G C28G C27G 124.7(11) . . . . ?
C26G C27G C28G O7G -22.1(19) . . . . ?
C4H O1H C1H C2H 43(2) . . . . ?
Cs1H O1H C1H C2H -126.1(16) . . . . ?
O1H C1H C2H C3H -34(3) . . . . ?
C1H C2H C3H C4H 13(3) . . . . ?
C1H O1H C4H C3H -35(2) . . . . ?
Cs1H O1H C4H C3H 133.1(17) . . . . ?
C2H C3H C4H O1H 13(3) . . . . ?
C4H' O1H' C1H' C2H' -39(7) . . . . ?
Cs1H O1H' C1H' C2H' -158(6) . . . . ?
C4H' O1H' C1H' Cs1H 119(5) . . . . ?
O1H' C1H' C2H' C3H' 50(6) . . . . ?
Cs1H C1H' C2H' C3H' -66(10) . . . . ?
C1H' C2H' C3H' C4H' -42(7) . . . . ?
C1H' O1H' C4H' C3H' 13(9) . . . . ?
Cs1H O1H' C4H' C3H' 79(7) . . . . ?
C2H' C3H' C4H' O1H' 19(9) . . . . ?
C8H O2H C5H C6H 5(3) . . . . ?
Cs1H O2H C5H C6H -136.9(14) . . . . ?
O2H C5H C6H C7H -28(2) . . . . ?
C5H C6H C7H C8H 39(2) . . . . ?
C5H O2H C8H C7H 20(3) . . . . ?
Cs1H O2H C8H C7H 160.3(15) . . . . ?
C6H C7H C8H O2H -39(3) . . . . ?
C12H O3H C9H C10H -27(3) . . . . ?
Cs1H O3H C9H C10H -167.3(14) . . . . ?
O3H C9H C10H C11H 4(3) . . . . ?
C9H C10H C11H C12H 18(2) . . . . ?
C9H O3H C12H C11H 40(2) . . . . ?
Cs1H O3H C12H C11H -168.5(13) . . . . ?
C9H O3H C12H Cs1H -151(2) . . . . ?
C10H C11H C12H O3H -34(2) . . . . ?
C10H C11H C12H Cs1H -56(4) . . . . ?
C16H O4H C13H C14H -12(3) . . . . ?
Cs1H O4H C13H C14H -172(2) . . . . ?
O4H C13H C14H C15H -15(3) . . . . ?
C13H C14H C15H C16H 33(3) . . . . ?
C13H O4H C16H C15H 35(3) . . . . ?
Cs1H O4H C16H C15H -155.1(16) . . . . ?
C14H C15H C16H O4H -44(3) . . . . ?
C20H O5H C17H C18H 8(5) . . . . ?
Cs1H O5H C17H C18H 173(3) . . . . ?
O5H C17H C18H C19H -5(5) . . . . ?
C17H C18H C19H C20H 0(5) . . . . ?
C17H O5H C20H C19H -7(5) . . . . ?
Cs1H O5H C20H C19H -169(3) . . . . ?
C18H C19H C20H O5H 4(5) . . . . ?
C20Q O5H' C17Q C18Q 3(6) . . . . ?
Cs1H O5H' C17Q C18Q 139(4) . . . . ?
O5H' C17Q C18Q C19Q -3(6) . . . . ?
C17Q C18Q C19Q C20Q 2(7) . . . . ?
C17Q O5H' C20Q C19Q -1(6) . . . . ?
Cs1H O5H' C20Q C19Q -150(3) . . . . ?
C17Q O5H' C20Q Cs1H 149(4) . . . . ?
C18Q C19Q C20Q O5H' -1(6) . . . . ?
C18Q C19Q C20Q Cs1H -48(8) . . . . ?
C24H O6H C21H C22H -32(2) . . . . ?
Cs1H O6H C21H C22H 100.2(17) . . . . ?
C24H O6H C21H Cs1H -131.9(19) . . . . ?
O6H C21H C22H C23H 39(2) . . . . ?
Cs1H C21H C22H C23H 89.9(15) . . . . ?
C21H C22H C23H C24H -34(2) . . . . ?
C21H O6H C24H C23H 7(3) . . . . ?
Cs1H O6H C24H C23H -119.2(17) . . . . ?
C22H C23H C24H O6H 15(2) . . . . ?
C28H O7H C25H C26H 6(5) . . . . ?
Cs1H O7H C25H C26H -153(3) . . . . ?
O7H C25H C26H C27H 2(5) . . . . ?
C25H C26H C27H C28H -9(5) . . . . ?
C25H O7H C28H C27H -12(5) . . . . ?
Cs1H O7H C28H C27H 156(3) . . . . ?
C25H O7H C28H Cs1H -168(3) . . . . ?
C26H C27H C28H O7H 13(5) . . . . ?
C26H C27H C28H Cs1H 55(7) . . . . ?
C28Q O7H' C25Q C26Q 13(4) . . . . ?
Cs1H O7H' C25Q C26Q -114(3) . . . . ?
O7H' C25Q C26Q C27Q -8(4) . . . . ?
C25Q C26Q C27Q C28Q 0(5) . . . . ?
C25Q O7H' C28Q C27Q -13(5) . . . . ?
Cs1H O7H' C28Q C27Q 121(3) . . . . ?
C26Q C27Q C28Q O7H' 8(5) . . . . ?

_refine_diff_density_max         2.489
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.117


# start Validation Reply Form
_vrf_PLAT342_im168b              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02266 Ang.  
RESPONSE: Several C-C Bonds in this structure are located in THF molecules
which are mostly highly disordered. Also the major part of the CF3 groups
attached to aromatic rings are disordered. The low precision on C-C Bonds
is due to the high disorder in the structure and the low quality of the
data which corresponds to an inversion twin. No better data could be
collected.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_mo_MV199_05
_database_code_depnum_ccdc_archive 'CCDC 1546301'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29.33 B0.67 F16 Li0.67 O2.67'
_chemical_formula_weight         772.39
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   16.4686(13)
_cell_length_b                   17.9533(15)
_cell_length_c                   19.0631(13)
_cell_angle_alpha                77.610(3)
_cell_angle_beta                 69.759(2)
_cell_angle_gamma                77.079(2)
_cell_volume                     5096.0(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3192
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      20.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            29063
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         24.959
_diffrn_reflns_theta_full        24.959
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.876
_reflns_number_total             29060
_reflns_number_gt                16077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+0.9754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29060
_refine_ls_number_parameters     1741
_refine_ls_number_restraints     1068
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.1673
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1A B 0.7201(4) 0.2762(3) 0.6797(3) 0.0186(13) Uani 1 1 d . . . . .
C1A C 0.8084(3) 0.2823(3) 0.6983(2) 0.0162(11) Uani 1 1 d . . . . .
C2A C 0.8802(3) 0.2220(3) 0.6920(2) 0.0196(12) Uani 1 1 d . . . . .
H2A H 0.8760 0.1740 0.6811 0.023 Uiso 1 1 calc R U . . .
C3A C 0.9577(3) 0.2310(3) 0.7015(3) 0.0249(13) Uani 1 1 d . . . . .
C4A C 0.9673(3) 0.3003(3) 0.7163(3) 0.0266(13) Uani 1 1 d . . . . .
H4A H 1.0202 0.3060 0.7226 0.032 Uiso 1 1 calc R U . . .
C5A C 0.8976(3) 0.3610(3) 0.7217(3) 0.0209(12) Uani 1 1 d . . . . .
C6A C 0.8201(3) 0.3517(3) 0.7129(2) 0.0194(12) Uani 1 1 d . . . . .
H6A H 0.7733 0.3941 0.7171 0.023 Uiso 1 1 calc R U . . .
C7A C 1.0322(4) 0.1656(4) 0.6948(4) 0.0419(16) Uani 1 1 d . . . . .
C8A C 0.9069(4) 0.4361(4) 0.7365(3) 0.0371(15) Uani 1 1 d . . . . .
C9A C 0.6331(3) 0.3300(3) 0.7278(2) 0.0188(11) Uani 1 1 d . . . . .
C10A C 0.6213(3) 0.3392(3) 0.8019(3) 0.0213(12) Uani 1 1 d . . . . .
H10A H 0.6662 0.3150 0.8238 0.026 Uiso 1 1 calc R U . . .
C11A C 0.5464(3) 0.3824(3) 0.8448(3) 0.0230(12) Uani 1 1 d . . . . .
C12A C 0.4791(3) 0.4176(3) 0.8153(3) 0.0262(13) Uani 1 1 d . . . . .
H12A H 0.4282 0.4478 0.8440 0.031 Uiso 1 1 calc R U . . .
C13A C 0.4877(3) 0.4077(3) 0.7421(3) 0.0223(12) Uani 1 1 d . . . . .
C14A C 0.5633(3) 0.3650(3) 0.7001(3) 0.0197(12) Uani 1 1 d . . . . .
H14A H 0.5679 0.3595 0.6504 0.024 Uiso 1 1 calc R U . . .
C15A C 0.5376(4) 0.3897(4) 0.9242(3) 0.0330(14) Uani 1 1 d . . . . .
C16A C 0.4151(4) 0.4425(4) 0.7099(3) 0.0338(15) Uani 1 1 d . . . . .
C17A C 0.7464(3) 0.3057(3) 0.5882(3) 0.0173(11) Uani 1 1 d . . . . .
C18A C 0.7377(3) 0.3850(3) 0.5585(3) 0.0203(12) Uani 1 1 d . . . . .
H18A H 0.7105 0.4219 0.5922 0.024 Uiso 1 1 calc R U . . .
C19A C 0.7680(3) 0.4106(3) 0.4813(3) 0.0234(12) Uani 1 1 d . . . . .
C20A C 0.8078(3) 0.3590(3) 0.4299(3) 0.0226(12) Uani 1 1 d . . . . .
H20A H 0.8277 0.3768 0.3771 0.027 Uiso 1 1 calc R U . . .
C21A C 0.8176(3) 0.2808(3) 0.4575(3) 0.0202(12) Uani 1 1 d . . . . .
C22A C 0.7874(3) 0.2554(3) 0.5352(3) 0.0207(12) Uani 1 1 d . . . . .
H22A H 0.7952 0.2014 0.5527 0.025 Uiso 1 1 calc R U . . .
C23A C 0.7584(4) 0.4954(3) 0.4519(3) 0.0334(15) Uani 1 1 d . . . . .
C24A C 0.8576(3) 0.2222(3) 0.4056(3) 0.0282(13) Uani 1 1 d . . . . .
C25A C 0.6946(3) 0.1895(3) 0.7008(2) 0.0181(11) Uani 1 1 d . . . . .
C26A C 0.6443(3) 0.1678(3) 0.6649(3) 0.0190(12) Uani 1 1 d . . . . .
H26A H 0.6297 0.2032 0.6245 0.023 Uiso 1 1 calc R U . . .
C27A C 0.6146(3) 0.0973(3) 0.6853(3) 0.0214(12) Uani 1 1 d . . . . .
C28A C 0.6335(3) 0.0444(3) 0.7448(3) 0.0219(12) Uani 1 1 d . . . . .
H28A H 0.6133 -0.0039 0.7592 0.026 Uiso 1 1 calc R U . . .
C29A C 0.6825(3) 0.0636(3) 0.7825(2) 0.0188(12) Uani 1 1 d . . . . .
C30A C 0.7123(3) 0.1348(3) 0.7608(2) 0.0170(11) Uani 1 1 d . . . . .
H30A H 0.7456 0.1466 0.7877 0.020 Uiso 1 1 calc R U . . .
C31A C 0.5650(3) 0.0741(3) 0.6428(3) 0.0312(14) Uani 1 1 d . . . . .
C32A C 0.7038(3) 0.0079(3) 0.8471(3) 0.0231(12) Uani 1 1 d . . . . .
F1A F 1.0204(8) 0.1041(7) 0.6745(8) 0.053(3) Uani 0.68(2) 1 d D U P A 1
F2A F 1.0568(8) 0.1427(7) 0.7546(6) 0.066(3) Uani 0.68(2) 1 d D U P A 1
F3A F 1.1082(4) 0.1883(4) 0.6387(7) 0.054(3) Uani 0.68(2) 1 d D U P A 1
F1A' F 1.0197(15) 0.1174(12) 0.7690(9) 0.062(5) Uani 0.32(2) 1 d D U P A 2
F2A' F 1.1069(11) 0.1801(11) 0.6784(16) 0.061(5) Uani 0.32(2) 1 d D U P A 2
F3A' F 1.0336(15) 0.1152(13) 0.6507(10) 0.026(4) Uani 0.32(2) 1 d D U P A 2
F4A F 0.9701(6) 0.4345(4) 0.7611(6) 0.075(3) Uani 0.626(8) 1 d D U P B 1
F5A F 0.8345(5) 0.4722(5) 0.7800(5) 0.075(3) Uani 0.626(8) 1 d D U P B 1
F6A F 0.9215(6) 0.4884(4) 0.6711(3) 0.072(2) Uani 0.626(8) 1 d D U P B 1
F4A' F 0.9850(7) 0.4555(8) 0.7038(8) 0.071(4) Uani 0.374(8) 1 d D U P B 2
F5A' F 0.8989(10) 0.4315(7) 0.8123(6) 0.073(4) Uani 0.374(8) 1 d D U P B 2
F6A' F 0.8477(9) 0.4935(7) 0.7283(9) 0.064(4) Uani 0.374(8) 1 d D U P B 2
F7A F 0.4984(2) 0.3334(2) 0.97476(17) 0.0595(11) Uani 1 1 d . . . . .
F8A F 0.6139(2) 0.3853(2) 0.93502(17) 0.0649(12) Uani 1 1 d . . . . .
F9A F 0.4882(2) 0.4554(2) 0.94554(18) 0.0589(11) Uani 1 1 d . . . . .
F10A F 0.3619(4) 0.3949(3) 0.7195(4) 0.065(2) Uani 0.829(7) 1 d D U P C 1
F11A F 0.3670(3) 0.5066(3) 0.7379(3) 0.0462(14) Uani 0.829(7) 1 d D U P C 1
F12A F 0.4448(3) 0.4671(3) 0.6348(2) 0.0529(17) Uani 0.829(7) 1 d D U P C 1
F10X F 0.3314(13) 0.4196(15) 0.7678(11) 0.052(6) Uani 0.171(7) 1 d D U P C 2
F11X F 0.3966(19) 0.5081(14) 0.6950(17) 0.063(7) Uani 0.171(7) 1 d D U P C 2
F12X F 0.4125(14) 0.4017(14) 0.6590(12) 0.049(6) Uani 0.171(7) 1 d D U P C 2
F13A F 0.7073(4) 0.5168(3) 0.4112(4) 0.059(2) Uani 0.769(6) 1 d D U P D 1
F14A F 0.7358(4) 0.5406(3) 0.5055(2) 0.0426(15) Uani 0.769(6) 1 d D U P D 1
F15A F 0.8384(3) 0.5163(2) 0.4047(2) 0.0428(14) Uani 0.769(6) 1 d D U P D 1
F13X F 0.6589(8) 0.5268(7) 0.4784(8) 0.041(4) Uani 0.231(6) 1 d D U P D 2
F14X F 0.7866(13) 0.5339(12) 0.4748(12) 0.066(6) Uani 0.231(6) 1 d D U P D 2
F15X F 0.7632(13) 0.5123(11) 0.3794(8) 0.055(5) Uani 0.231(6) 1 d D U P D 2
F16A F 0.8920(3) 0.25245(19) 0.33377(17) 0.0630(12) Uani 1 1 d . . . . .
F17A F 0.8011(2) 0.1787(2) 0.4067(2) 0.0617(11) Uani 1 1 d . . . . .
F18A F 0.9235(2) 0.17107(18) 0.42321(17) 0.0444(9) Uani 1 1 d . . . . .
F19A F 0.5352(2) 0.13290(19) 0.59800(18) 0.0517(10) Uani 1 1 d . . . . .
F20A F 0.6145(2) 0.02110(19) 0.59900(17) 0.0468(9) Uani 1 1 d . . . . .
F21A F 0.4954(2) 0.0419(2) 0.68921(17) 0.0459(9) Uani 1 1 d . . . . .
F22A F 0.6833(2) -0.06118(18) 0.85405(16) 0.0483(9) Uani 1 1 d . . . . .
F23A F 0.7879(2) -0.0029(2) 0.84095(18) 0.0563(11) Uani 1 1 d . . . . .
F24A F 0.6602(2) 0.03278(18) 0.91358(15) 0.0435(9) Uani 1 1 d . . . . .
B1B B 0.3036(4) 0.7211(3) 0.8096(3) 0.0184(13) Uani 1 1 d . . . . .
C1B C 0.3214(3) 0.7556(3) 0.8744(3) 0.0198(12) Uani 1 1 d . . . . .
C2B C 0.3947(3) 0.7902(3) 0.8626(3) 0.0200(12) Uani 1 1 d . . . . .
H2B H 0.4410 0.7885 0.8160 0.024 Uiso 1 1 calc R U . . .
C3B C 0.4013(3) 0.8272(3) 0.9175(3) 0.0225(12) Uani 1 1 d . . . . .
C4B C 0.3362(3) 0.8313(3) 0.9860(3) 0.0244(12) Uani 1 1 d . . . . .
H4B H 0.3416 0.8560 1.0233 0.029 Uiso 1 1 calc R U . . .
C5B C 0.2627(3) 0.7984(3) 0.9991(2) 0.0199(12) Uani 1 1 d . . . . .
C6B C 0.2561(3) 0.7618(3) 0.9447(3) 0.0210(12) Uani 1 1 d . . . . .
H6B H 0.2049 0.7399 0.9555 0.025 Uiso 1 1 calc R U . . .
C7B C 0.4817(4) 0.8626(4) 0.9007(3) 0.0341(14) Uani 1 1 d . . . . .
C8B C 0.1891(3) 0.8020(4) 1.0712(3) 0.0320(14) Uani 1 1 d . . . . .
C9B C 0.2528(3) 0.6464(3) 0.8468(3) 0.0200(12) Uani 1 1 d . . . . .
C10B C 0.2687(3) 0.5953(3) 0.9089(3) 0.0225(12) Uani 1 1 d . . . . .
H10B H 0.3068 0.6061 0.9318 0.027 Uiso 1 1 calc R U . . .
C11B C 0.2300(3) 0.5286(3) 0.9384(3) 0.0243(12) Uani 1 1 d . . . . .
C12B C 0.1754(3) 0.5099(3) 0.9053(3) 0.0245(12) Uani 1 1 d . . . . .
H12B H 0.1495 0.4644 0.9249 0.029 Uiso 1 1 calc R U . . .
C13B C 0.1600(3) 0.5594(3) 0.8429(3) 0.0222(12) Uani 1 1 d . . . . .
C14B C 0.1978(3) 0.6261(3) 0.8144(3) 0.0200(12) Uani 1 1 d . . . . .
H14B H 0.1860 0.6590 0.7717 0.024 Uiso 1 1 calc R U . . .
C15B C 0.2452(4) 0.4757(3) 1.0065(3) 0.0321(14) Uani 1 1 d . . . . .
C16B C 0.1016(3) 0.5388(3) 0.8070(3) 0.0304(13) Uani 1 1 d . . . . .
C17B C 0.2448(3) 0.7958(3) 0.7739(2) 0.0197(12) Uani 1 1 d . . . . .
C18B C 0.1525(3) 0.8121(3) 0.8021(3) 0.0214(12) Uani 1 1 d . . . . .
H18B H 0.1218 0.7754 0.8400 0.026 Uiso 1 1 calc R U . . .
C19B C 0.1051(3) 0.8804(3) 0.7761(3) 0.0242(13) Uani 1 1 d . . . . .
C20B C 0.1464(3) 0.9358(3) 0.7209(3) 0.0250(13) Uani 1 1 d . . . . .
H20B H 0.1137 0.9823 0.7034 0.030 Uiso 1 1 calc R U . . .
C21B C 0.2376(3) 0.9209(3) 0.6918(3) 0.0206(12) Uani 1 1 d . . . . .
C22B C 0.2846(3) 0.8526(3) 0.7188(3) 0.0202(12) Uani 1 1 d . . . . .
H22B H 0.3468 0.8445 0.6987 0.024 Uiso 1 1 calc R U . . .
C23B C 0.0077(3) 0.8960(3) 0.8088(3) 0.0320(14) Uani 1 1 d . . . . .
C24B C 0.2863(3) 0.9782(3) 0.6328(3) 0.0271(13) Uani 1 1 d . . . . .
C25B C 0.3929(3) 0.6888(3) 0.7450(3) 0.0198(11) Uani 1 1 d . . . . .
C26B C 0.3945(3) 0.6912(3) 0.6704(3) 0.0203(12) Uani 1 1 d . . . . .
H26B H 0.3436 0.7155 0.6566 0.024 Uiso 1 1 calc R U . . .
C27B C 0.4670(3) 0.6597(3) 0.6165(3) 0.0221(12) Uani 1 1 d . . . . .
C28B C 0.5430(3) 0.6236(3) 0.6344(3) 0.0256(12) Uani 1 1 d . . . . .
H28B H 0.5933 0.6023 0.5972 0.031 Uiso 1 1 calc R U . . .
C29B C 0.5434(3) 0.6194(3) 0.7076(3) 0.0237(12) Uani 1 1 d . . . . .
C30B C 0.4696(3) 0.6513(3) 0.7617(3) 0.0215(12) Uani 1 1 d . . . . .
H30B H 0.4714 0.6474 0.8116 0.026 Uiso 1 1 calc R U . . .
C31B C 0.4646(4) 0.6644(4) 0.5380(3) 0.0338(15) Uani 1 1 d . . . . .
C32B C 0.6251(3) 0.5829(3) 0.7277(3) 0.0281(13) Uani 1 1 d . . . . .
F1B F 0.5139(5) 0.8928(5) 0.8293(2) 0.055(2) Uani 0.848(18) 1 d D . P E 1
F2B F 0.5493(4) 0.8106(3) 0.9160(6) 0.061(2) Uani 0.848(18) 1 d D U P E 1
F3B F 0.4697(5) 0.9186(5) 0.9416(5) 0.058(2) Uani 0.848(18) 1 d D U P E 1
F1Y F 0.474(3) 0.928(2) 0.849(2) 0.063(9) Uani 0.152(18) 1 d D U P E 2
F2Y F 0.5512(19) 0.8210(18) 0.875(2) 0.041(8) Uani 0.152(18) 1 d D U P E 2
F3Y F 0.480(3) 0.889(3) 0.9612(15) 0.043(7) Uani 0.152(18) 1 d D U P E 2
F4B F 0.1899(3) 0.8558(5) 1.1110(3) 0.0553(19) Uani 0.873(13) 1 d D U P F 1
F5B F 0.1890(4) 0.7349(3) 1.1176(3) 0.064(2) Uani 0.873(13) 1 d D U P F 1
F6B F 0.1100(3) 0.8181(4) 1.0618(3) 0.0396(14) Uani 0.873(13) 1 d D U P F 1
F4Y F 0.2082(17) 0.806(2) 1.1261(13) 0.025(7) Uani 0.127(13) 1 d D U P F 2
F5Y F 0.156(3) 0.7257(18) 1.096(2) 0.073(9) Uani 0.127(13) 1 d D U P F 2
F6Y F 0.117(3) 0.844(2) 1.063(3) 0.042(9) Uani 0.127(13) 1 d D U P F 2
F7B F 0.2867(3) 0.40554(19) 0.99126(19) 0.0592(11) Uani 1 1 d . . . . .
F8B F 0.2916(2) 0.5013(2) 1.03794(18) 0.0565(11) Uani 1 1 d . . . . .
F9B F 0.1695(2) 0.4642(2) 1.06015(18) 0.0671(13) Uani 1 1 d . . . . .
F10B F 0.0296(2) 0.5148(2) 0.85849(17) 0.0496(10) Uani 1 1 d . . . . .
F11B F 0.1405(2) 0.4818(2) 0.7667(2) 0.0648(11) Uani 1 1 d . . . . .
F12B F 0.0726(2) 0.59721(19) 0.76121(17) 0.0428(9) Uani 1 1 d . . . . .
F13B F -0.0197(7) 0.9097(12) 0.8752(6) 0.069(4) Uani 0.455(14) 1 d D U P G 1
F14B F -0.0279(6) 0.8353(6) 0.8091(10) 0.062(4) Uani 0.455(14) 1 d D U P G 1
F15B F -0.0312(8) 0.9529(8) 0.7668(8) 0.068(5) Uani 0.455(14) 1 d D U P G 1
F13" F -0.0202(5) 0.9581(7) 0.8472(7) 0.064(3) Uani 0.545(14) 1 d D U P G 2
F14" F -0.0273(5) 0.8406(6) 0.8623(8) 0.077(4) Uani 0.545(14) 1 d D U P G 2
F15" F -0.0323(7) 0.9114(10) 0.7598(6) 0.071(4) Uani 0.545(14) 1 d D U P G 2
F16B F 0.2355(2) 1.04113(19) 0.61131(19) 0.0541(10) Uani 1 1 d . . . . .
F17B F 0.3367(2) 0.9485(2) 0.57066(17) 0.0611(11) Uani 1 1 d . . . . .
F18B F 0.3419(2) 1.0045(2) 0.65538(18) 0.0493(9) Uani 1 1 d . . . . .
F19B F 0.3986(6) 0.7206(6) 0.5194(4) 0.066(3) Uani 0.552(9) 1 d D U P H 1
F20B F 0.5351(4) 0.6841(7) 0.4836(3) 0.056(3) Uani 0.552(9) 1 d D U P H 1
F21B F 0.4493(9) 0.6017(5) 0.5224(5) 0.076(3) Uani 0.552(9) 1 d D U P H 1
F19" F 0.4698(11) 0.7322(6) 0.5033(5) 0.076(4) Uani 0.448(9) 1 d D U P H 2
F20" F 0.5347(6) 0.6169(8) 0.4986(5) 0.065(4) Uani 0.448(9) 1 d D U P H 2
F21" F 0.3976(5) 0.6417(8) 0.5377(5) 0.051(3) Uani 0.448(9) 1 d D U P H 2
F22B F 0.6710(2) 0.52487(19) 0.6892(2) 0.0540(10) Uani 1 1 d . . . . .
F23B F 0.6798(2) 0.63322(19) 0.7127(2) 0.0506(10) Uani 1 1 d . . . . .
F24B F 0.6101(2) 0.5543(2) 0.80077(18) 0.0523(10) Uani 1 1 d . . . . .
Li1C Li 0.8024(6) 0.7814(6) 0.6208(5) 0.036(2) Uani 1 1 d . . . . .
O1C O 0.8490(3) 0.8757(2) 0.5994(2) 0.0513(12) Uani 1 1 d . . . . .
O2C O 0.8016(2) 0.7410(2) 0.72248(19) 0.0384(10) Uani 1 1 d . . . . .
O3C O 0.6889(2) 0.8027(2) 0.60621(18) 0.0339(10) Uani 1 1 d . . . . .
O4C O 0.8773(2) 0.7139(2) 0.55158(19) 0.0341(9) Uani 1 1 d . . . . .
C1C C 0.8872(11) 0.9146(7) 0.5170(7) 0.052(3) Uani 0.528(15) 1 d D U P I 1
H1CA H 0.9518 0.9003 0.4982 0.063 Uiso 0.528(15) 1 calc R U P I 1
H1CB H 0.8613 0.9008 0.4827 0.063 Uiso 0.528(15) 1 calc R U P I 1
C2C C 0.8613(11) 0.9960(7) 0.5244(9) 0.061(3) Uani 0.528(15) 1 d D U P I 1
H2CA H 0.8005 1.0147 0.5231 0.073 Uiso 0.528(15) 1 calc R U P I 1
H2CB H 0.9011 1.0274 0.4834 0.073 Uiso 0.528(15) 1 calc R U P I 1
C3C C 0.8684(11) 0.9993(8) 0.6003(8) 0.052(3) Uani 0.528(15) 1 d D U P I 1
H3CA H 0.9283 1.0059 0.5956 0.063 Uiso 0.528(15) 1 calc R U P I 1
H3CB H 0.8257 1.0423 0.6238 0.063 Uiso 0.528(15) 1 calc R U P I 1
C4C C 0.8479(11) 0.9224(8) 0.6457(8) 0.045(3) Uani 0.528(15) 1 d D U P I 1
H4CA H 0.8918 0.8992 0.6721 0.054 Uiso 0.528(15) 1 calc R U P I 1
H4CB H 0.7893 0.9295 0.6842 0.054 Uiso 0.528(15) 1 calc R U P I 1
C1C' C 0.8428(12) 0.9364(9) 0.5388(9) 0.057(3) Uani 0.472(15) 1 d D U P I 2
H1CX H 0.7848 0.9435 0.5313 0.069 Uiso 0.472(15) 1 calc R U P I 2
H1CY H 0.8889 0.9240 0.4913 0.069 Uiso 0.472(15) 1 calc R U P I 2
C2C' C 0.8543(12) 1.0076(8) 0.5587(11) 0.057(3) Uani 0.472(15) 1 d D U P I 2
H2CX H 0.7968 1.0404 0.5774 0.068 Uiso 0.472(15) 1 calc R U P I 2
H2CY H 0.8915 1.0374 0.5139 0.068 Uiso 0.472(15) 1 calc R U P I 2
C3C' C 0.8974(11) 0.9830(9) 0.6193(8) 0.052(3) Uani 0.472(15) 1 d D U P I 2
H3CX H 0.9621 0.9759 0.5972 0.063 Uiso 0.472(15) 1 calc R U P I 2
H3CY H 0.8783 1.0213 0.6545 0.063 Uiso 0.472(15) 1 calc R U P I 2
C4C' C 0.8672(12) 0.9077(9) 0.6586(8) 0.042(3) Uani 0.472(15) 1 d D U P I 2
H4CX H 0.8133 0.9159 0.7021 0.050 Uiso 0.472(15) 1 calc R U P I 2
H4CY H 0.9132 0.8720 0.6770 0.050 Uiso 0.472(15) 1 calc R U P I 2
C5C C 0.8850(12) 0.7053(13) 0.7310(8) 0.041(4) Uani 0.387(19) 1 d D U P J 1
H5CA H 0.9260 0.7429 0.7162 0.049 Uiso 0.387(19) 1 calc R U P J 1
H5CB H 0.9120 0.6618 0.7017 0.049 Uiso 0.387(19) 1 calc R U P J 1
C6C C 0.8575(14) 0.6770(11) 0.8166(9) 0.049(4) Uani 0.387(19) 1 d D U P J 1
H6CA H 0.9084 0.6617 0.8360 0.058 Uiso 0.387(19) 1 calc R U P J 1
H6CB H 0.8238 0.6339 0.8309 0.058 Uiso 0.387(19) 1 calc R U P J 1
C7C C 0.7981(15) 0.7544(13) 0.8433(12) 0.041(3) Uani 0.387(19) 1 d D U P J 1
H7CA H 0.7626 0.7468 0.8973 0.049 Uiso 0.387(19) 1 calc R U P J 1
H7CB H 0.8325 0.7964 0.8333 0.049 Uiso 0.387(19) 1 calc R U P J 1
C8C C 0.7421(13) 0.7681(17) 0.7904(16) 0.038(4) Uani 0.387(19) 1 d D U P J 1
H8CA H 0.6927 0.7385 0.8126 0.045 Uiso 0.387(19) 1 calc R U P J 1
H8CB H 0.7184 0.8236 0.7804 0.045 Uiso 0.387(19) 1 calc R U P J 1
C5C' C 0.8632(8) 0.6758(9) 0.7467(7) 0.042(3) Uani 0.613(19) 1 d D U P J 2
H5CX H 0.9189 0.6672 0.7051 0.050 Uiso 0.613(19) 1 calc R U P J 2
H5CY H 0.8374 0.6277 0.7636 0.050 Uiso 0.613(19) 1 calc R U P J 2
C6C' C 0.8783(7) 0.7012(8) 0.8129(6) 0.037(3) Uani 0.613(19) 1 d D U P J 2
H6CX H 0.9207 0.7378 0.7950 0.044 Uiso 0.613(19) 1 calc R U P J 2
H6CY H 0.8981 0.6565 0.8470 0.044 Uiso 0.613(19) 1 calc R U P J 2
C7C' C 0.7828(9) 0.7414(10) 0.8513(8) 0.046(3) Uani 0.613(19) 1 d D U P J 2
H7CX H 0.7539 0.7084 0.8982 0.056 Uiso 0.613(19) 1 calc R U P J 2
H7CY H 0.7837 0.7917 0.8644 0.056 Uiso 0.613(19) 1 calc R U P J 2
C8C' C 0.7346(8) 0.7532(11) 0.7940(10) 0.039(3) Uani 0.613(19) 1 d D U P J 2
H8CX H 0.6935 0.7158 0.8086 0.047 Uiso 0.613(19) 1 calc R U P J 2
H8CY H 0.7009 0.8062 0.7903 0.047 Uiso 0.613(19) 1 calc R U P J 2
C9C C 0.6118(3) 0.8304(3) 0.6644(3) 0.0344(14) Uani 1 1 d . . . . .
H9C1 H 0.6203 0.8764 0.6801 0.041 Uiso 1 1 calc R U . . .
H9C2 H 0.5990 0.7898 0.7092 0.041 Uiso 1 1 calc R U . . .
C10C C 0.5370(3) 0.8510(3) 0.6308(3) 0.0322(14) Uani 1 1 d . . . . .
H10C H 0.4969 0.8981 0.6480 0.039 Uiso 1 1 calc R U . . .
H10D H 0.5032 0.8080 0.6442 0.039 Uiso 1 1 calc R U . . .
C11C C 0.5846(4) 0.8647(3) 0.5462(3) 0.0368(15) Uani 1 1 d . . . . .
H11A H 0.5496 0.8554 0.5168 0.044 Uiso 1 1 calc R U . . .
H11B H 0.5982 0.9179 0.5294 0.044 Uiso 1 1 calc R U . . .
C12C C 0.6672(3) 0.8055(3) 0.5387(3) 0.0330(14) Uani 1 1 d . . . . .
H12C H 0.6567 0.7543 0.5354 0.040 Uiso 1 1 calc R U . . .
H12D H 0.7151 0.8215 0.4931 0.040 Uiso 1 1 calc R U . . .
C13C C 0.8541(4) 0.6436(3) 0.5445(3) 0.0401(15) Uani 1 1 d . . . . .
H13A H 0.8027 0.6553 0.5261 0.048 Uiso 1 1 calc R U . . .
H13B H 0.8399 0.6095 0.5939 0.048 Uiso 1 1 calc R U . . .
C14C C 0.9320(4) 0.6062(4) 0.4893(4) 0.0503(17) Uani 1 1 d . . . . .
H14C H 0.9308 0.6252 0.4369 0.060 Uiso 1 1 calc R U . . .
H14D H 0.9357 0.5493 0.4993 0.060 Uiso 1 1 calc R U . . .
C15C C 1.0074(4) 0.6298(4) 0.5024(3) 0.0470(17) Uani 1 1 d . . . . .
H15A H 1.0228 0.5961 0.5459 0.056 Uiso 1 1 calc R U . . .
H15B H 1.0599 0.6282 0.4569 0.056 Uiso 1 1 calc R U . . .
C16C C 0.9715(3) 0.7107(3) 0.5184(3) 0.0384(15) Uani 1 1 d . . . . .
H16A H 0.9966 0.7230 0.5541 0.046 Uiso 1 1 calc R U . . .
H16B H 0.9856 0.7480 0.4712 0.046 Uiso 1 1 calc R U . . .
Li1D Li 0.2239(6) 0.2132(6) 0.8700(5) 0.035(2) Uani 1 1 d . . . . .
O1D O 0.2710(2) 0.2498(2) 0.76477(18) 0.0354(10) Uani 1 1 d . . . . .
O2D O 0.1248(2) 0.2819(2) 0.92103(18) 0.0300(9) Uani 1 1 d . . . . .
O3D O 0.1854(2) 0.1155(2) 0.8830(2) 0.0403(10) Uani 1 1 d . . . . .
O4D O 0.3156(2) 0.1971(2) 0.91437(19) 0.0356(10) Uani 1 1 d . . . . .
C1D C 0.3499(4) 0.2127(3) 0.7134(3) 0.0388(15) Uani 1 1 d . . . . .
H1D1 H 0.3682 0.1595 0.7365 0.047 Uiso 1 1 calc R U . . .
H1D2 H 0.3985 0.2424 0.7001 0.047 Uiso 1 1 calc R U . . .
C2D C 0.3252(4) 0.2118(4) 0.6446(3) 0.0436(16) Uani 1 1 d . . . . .
H2D1 H 0.2938 0.1684 0.6519 0.052 Uiso 1 1 calc R U . . .
H2D2 H 0.3774 0.2088 0.5990 0.052 Uiso 1 1 calc R U . . .
C3D C 0.2659(4) 0.2888(3) 0.6400(3) 0.0403(16) Uani 1 1 d . . . . .
H3D1 H 0.2248 0.2887 0.6125 0.048 Uiso 1 1 calc R U . . .
H3D2 H 0.3004 0.3312 0.6144 0.048 Uiso 1 1 calc R U . . .
C4D C 0.2173(4) 0.2971(3) 0.7220(3) 0.0387(15) Uani 1 1 d . . . . .
H4D1 H 0.2075 0.3517 0.7294 0.046 Uiso 1 1 calc R U . . .
H4D2 H 0.1597 0.2798 0.7380 0.046 Uiso 1 1 calc R U . . .
C5D C 0.0419(3) 0.3043(3) 0.9058(3) 0.0387(15) Uani 1 1 d . . . . .
H5D1 H 0.0311 0.2642 0.8831 0.046 Uiso 1 1 calc R U . . .
H5D2 H 0.0402 0.3540 0.8713 0.046 Uiso 1 1 calc R U . . .
C6D C -0.0250(4) 0.3119(4) 0.9834(4) 0.0555(19) Uani 1 1 d . . . . .
H6D1 H -0.0771 0.3506 0.9795 0.067 Uiso 1 1 calc R U . . .
H6D2 H -0.0439 0.2618 1.0092 0.067 Uiso 1 1 calc R U . . .
C7D C 0.0237(4) 0.3381(4) 1.0244(4) 0.0529(18) Uani 1 1 d . . . . .
H7D1 H -0.0020 0.3252 1.0799 0.063 Uiso 1 1 calc R U . . .
H7D2 H 0.0243 0.3944 1.0110 0.063 Uiso 1 1 calc R U . . .
C8D C 0.1140(4) 0.2929(3) 0.9965(3) 0.0371(15) Uani 1 1 d . . . . .
H8D1 H 0.1588 0.3217 0.9961 0.045 Uiso 1 1 calc R U . . .
H8D2 H 0.1196 0.2424 1.0293 0.045 Uiso 1 1 calc R U . . .
C9D C 0.1098(12) 0.0922(7) 0.9414(9) 0.046(4) Uani 0.468(11) 1 d D U P K 1
H9DA H 0.0597 0.0987 0.9220 0.056 Uiso 0.468(11) 1 calc R U P K 1
H9DB H 0.0923 0.1217 0.9840 0.056 Uiso 0.468(11) 1 calc R U P K 1
C10D C 0.1442(9) 0.0015(7) 0.9663(7) 0.047(3) Uani 0.468(11) 1 d D U P K 1
H10U H 0.1926 -0.0066 0.9882 0.056 Uiso 0.468(11) 1 calc R U P K 1
H10V H 0.0965 -0.0266 1.0007 0.056 Uiso 0.468(11) 1 calc R U P K 1
C11D C 0.1754(11) -0.0166(9) 0.8853(8) 0.047(3) Uani 0.468(11) 1 d D U P K 1
H11U H 0.2113 -0.0686 0.8814 0.057 Uiso 0.468(11) 1 calc R U P K 1
H11V H 0.1255 -0.0126 0.8663 0.057 Uiso 0.468(11) 1 calc R U P K 1
C12D C 0.2302(15) 0.0471(11) 0.8439(11) 0.046(4) Uani 0.468(11) 1 d D U P K 1
H12U H 0.2907 0.0311 0.8466 0.055 Uiso 0.468(11) 1 calc R U P K 1
H12V H 0.2329 0.0592 0.7901 0.055 Uiso 0.468(11) 1 calc R U P K 1
C9D' C 0.1281(10) 0.0834(7) 0.9568(8) 0.046(4) Uani 0.532(11) 1 d D U P K 2
H9DM H 0.0726 0.1192 0.9747 0.055 Uiso 0.532(11) 1 calc R U P K 2
H9DN H 0.1579 0.0690 0.9959 0.055 Uiso 0.532(11) 1 calc R U P K 2
C10' C 0.1127(7) 0.0080(7) 0.9316(8) 0.051(3) Uani 0.532(11) 1 d D U P K 2
H10M H 0.0922 -0.0318 0.9755 0.062 Uiso 0.532(11) 1 calc R U P K 2
H10N H 0.0716 0.0217 0.9016 0.062 Uiso 0.532(11) 1 calc R U P K 2
C11' C 0.2077(8) -0.0168(7) 0.8832(7) 0.040(3) Uani 0.532(11) 1 d D U P K 2
H11M H 0.2481 -0.0341 0.9140 0.048 Uiso 0.532(11) 1 calc R U P K 2
H11N H 0.2125 -0.0576 0.8538 0.048 Uiso 0.532(11) 1 calc R U P K 2
C12' C 0.2229(13) 0.0601(9) 0.8333(8) 0.042(3) Uani 0.532(11) 1 d D U P K 2
H12M H 0.2864 0.0612 0.8085 0.051 Uiso 0.532(11) 1 calc R U P K 2
H12N H 0.1939 0.0698 0.7938 0.051 Uiso 0.532(11) 1 calc R U P K 2
C13D C 0.3519(4) 0.1264(3) 0.9508(3) 0.0401(16) Uani 1 1 d . . . . .
H13C H 0.3207 0.0841 0.9538 0.048 Uiso 1 1 calc R U . . .
H13D H 0.3483 0.1313 1.0026 0.048 Uiso 1 1 calc R U . . .
C14D C 0.4450(4) 0.1115(3) 0.9023(3) 0.0424(16) Uani 1 1 d . . . . .
H14E H 0.4505 0.0855 0.8597 0.051 Uiso 1 1 calc R U . . .
H14F H 0.4826 0.0791 0.9320 0.051 Uiso 1 1 calc R U . . .
C15D C 0.4695(4) 0.1916(3) 0.8741(3) 0.0408(15) Uani 1 1 d . . . . .
H15C H 0.5059 0.2017 0.9017 0.049 Uiso 1 1 calc R U . . .
H15D H 0.5023 0.1974 0.8194 0.049 Uiso 1 1 calc R U . . .
C16D C 0.3833(3) 0.2452(3) 0.8894(3) 0.0398(15) Uani 1 1 d . . . . .
H16C H 0.3765 0.2758 0.9291 0.048 Uiso 1 1 calc R U . . .
H16D H 0.3796 0.2812 0.8429 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1A C25A 1.633(8) . ?
B1A C9A 1.637(7) . ?
B1A C17A 1.642(7) . ?
B1A C1A 1.642(7) . ?
C1A C6A 1.401(7) . ?
C1A C2A 1.404(6) . ?
C2A C3A 1.398(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(7) . ?
C3A C7A 1.487(7) . ?
C4A C5A 1.387(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.393(6) . ?
C5A C8A 1.486(8) . ?
C6A H6A 0.9500 . ?
C7A F2A' 1.234(16) . ?
C7A F2A 1.295(9) . ?
C7A F1A 1.319(12) . ?
C7A F3A' 1.35(2) . ?
C7A F3A 1.411(10) . ?
C7A F1A' 1.465(18) . ?
C8A F4A 1.272(7) . ?
C8A F6A' 1.274(12) . ?
C8A F4A' 1.309(11) . ?
C8A F5A 1.315(8) . ?
C8A F6A 1.372(8) . ?
C8A F5A' 1.389(11) . ?
C9A C14A 1.396(6) . ?
C9A C10A 1.397(6) . ?
C10A C11A 1.393(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.381(6) . ?
C11A C15A 1.501(7) . ?
C12A C13A 1.399(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(6) . ?
C13A C16A 1.484(7) . ?
C14A H14A 0.9500 . ?
C15A F8A 1.324(6) . ?
C15A F9A 1.329(6) . ?
C15A F7A 1.346(6) . ?
C16A F11X 1.15(2) . ?
C16A F10A 1.299(7) . ?
C16A F11A 1.342(7) . ?
C16A F12A 1.351(7) . ?
C16A F12X 1.353(19) . ?
C16A F10X 1.51(2) . ?
C17A C22A 1.392(6) . ?
C17A C18A 1.410(6) . ?
C18A C19A 1.390(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.387(7) . ?
C19A C23A 1.497(8) . ?
C20A C21A 1.383(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.397(6) . ?
C21A C24A 1.485(7) . ?
C22A H22A 0.9500 . ?
C23A F14X 1.140(19) . ?
C23A F13A 1.278(7) . ?
C23A F15X 1.327(15) . ?
C23A F14A 1.343(7) . ?
C23A F15A 1.393(7) . ?
C23A F13X 1.548(13) . ?
C24A F16A 1.331(6) . ?
C24A F17A 1.333(6) . ?
C24A F18A 1.345(6) . ?
C25A C26A 1.399(6) . ?
C25A C30A 1.407(6) . ?
C26A C27A 1.388(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.391(6) . ?
C27A C31A 1.500(7) . ?
C28A C29A 1.384(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.400(7) . ?
C29A C32A 1.502(6) . ?
C30A H30A 0.9500 . ?
C31A F19A 1.326(6) . ?
C31A F20A 1.338(6) . ?
C31A F21A 1.343(6) . ?
C32A F23A 1.322(5) . ?
C32A F22A 1.325(6) . ?
C32A F24A 1.338(5) . ?
B1B C1B 1.629(7) . ?
B1B C17B 1.638(7) . ?
B1B C9B 1.639(7) . ?
B1B C25B 1.639(7) . ?
C1B C6B 1.407(6) . ?
C1B C2B 1.409(7) . ?
C2B C3B 1.398(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.378(6) . ?
C3B C7B 1.502(7) . ?
C4B C5B 1.388(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.386(7) . ?
C5B C8B 1.488(7) . ?
C6B H6B 0.9500 . ?
C7B F2Y 1.22(3) . ?
C7B F1B 1.320(7) . ?
C7B F3Y 1.33(3) . ?
C7B F3B 1.341(8) . ?
C7B F2B 1.356(8) . ?
C7B F1Y 1.37(3) . ?
C8B F4Y 1.21(2) . ?
C8B F6Y 1.30(3) . ?
C8B F5B 1.332(7) . ?
C8B F6B 1.336(7) . ?
C8B F4B 1.354(7) . ?
C8B F5Y 1.51(3) . ?
C9B C10B 1.397(6) . ?
C9B C14B 1.402(6) . ?
C10B C11B 1.399(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.393(7) . ?
C11B C15B 1.495(7) . ?
C12B C13B 1.387(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.392(7) . ?
C13B C16B 1.501(7) . ?
C14B H14B 0.9500 . ?
C15B F8B 1.322(6) . ?
C15B F7B 1.332(6) . ?
C15B F9B 1.336(6) . ?
C16B F11B 1.324(6) . ?
C16B F12B 1.328(6) . ?
C16B F10B 1.340(6) . ?
C17B C22B 1.391(7) . ?
C17B C18B 1.409(6) . ?
C18B C19B 1.393(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.384(7) . ?
C19B C23B 1.490(7) . ?
C20B C21B 1.394(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.397(6) . ?
C21B C24B 1.488(7) . ?
C22B H22B 0.9500 . ?
C23B F13B 1.247(10) . ?
C23B F15" 1.272(10) . ?
C23B F14" 1.332(9) . ?
C23B F15B 1.345(11) . ?
C23B F14B 1.346(11) . ?
C23B F13" 1.369(9) . ?
C24B F16B 1.327(5) . ?
C24B F17B 1.329(6) . ?
C24B F18B 1.341(6) . ?
C25B C30B 1.398(6) . ?
C25B C26B 1.404(6) . ?
C26B C27B 1.379(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.392(6) . ?
C27B C31B 1.494(7) . ?
C28B C29B 1.385(7) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.395(7) . ?
C29B C32B 1.497(7) . ?
C30B H30B 0.9500 . ?
C31B F19" 1.261(10) . ?
C31B F21" 1.261(10) . ?
C31B F21B 1.319(10) . ?
C31B F20B 1.321(8) . ?
C31B F20" 1.364(10) . ?
C31B F19B 1.395(9) . ?
C32B F24B 1.334(6) . ?
C32B F23B 1.337(6) . ?
C32B F22B 1.336(6) . ?
Li1C O4C 1.904(10) . ?
Li1C O2C 1.914(9) . ?
Li1C O1C 1.921(11) . ?
Li1C O3C 1.927(9) . ?
O1C C4C 1.334(15) . ?
O1C C1C' 1.423(14) . ?
O1C C4C' 1.510(16) . ?
O1C C1C 1.546(13) . ?
O2C C5C 1.429(17) . ?
O2C C8C 1.43(2) . ?
O2C C8C' 1.450(16) . ?
O2C C5C' 1.476(12) . ?
O3C C12C 1.438(6) . ?
O3C C9C 1.439(6) . ?
O4C C13C 1.441(6) . ?
O4C C16C 1.453(6) . ?
C1C C2C 1.450(14) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.507(13) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.504(12) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C1C' C2C' 1.476(14) . ?
C1C' H1CX 0.9900 . ?
C1C' H1CY 0.9900 . ?
C2C' C3C' 1.497(14) . ?
C2C' H2CX 0.9900 . ?
C2C' H2CY 0.9900 . ?
C3C' C4C' 1.498(12) . ?
C3C' H3CX 0.9900 . ?
C3C' H3CY 0.9900 . ?
C4C' H4CX 0.9900 . ?
C4C' H4CY 0.9900 . ?
C5C C6C 1.536(13) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C7C 1.581(14) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C8C 1.537(12) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C5C' C6C' 1.541(11) . ?
C5C' H5CX 0.9900 . ?
C5C' H5CY 0.9900 . ?
C6C' C7C' 1.566(11) . ?
C6C' H6CX 0.9900 . ?
C6C' H6CY 0.9900 . ?
C7C' C8C' 1.515(10) . ?
C7C' H7CX 0.9900 . ?
C7C' H7CY 0.9900 . ?
C8C' H8CX 0.9900 . ?
C8C' H8CY 0.9900 . ?
C9C C10C 1.518(7) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C C11C 1.522(7) . ?
C10C H10C 0.9900 . ?
C10C H10D 0.9900 . ?
C11C C12C 1.512(7) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C13C C14C 1.479(8) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C14C C15C 1.509(8) . ?
C14C H14C 0.9900 . ?
C14C H14D 0.9900 . ?
C15C C16C 1.495(8) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
Li1D O2D 1.909(9) . ?
Li1D O1D 1.908(10) . ?
Li1D O4D 1.916(9) . ?
Li1D O3D 1.935(11) . ?
O1D C4D 1.425(6) . ?
O1D C1D 1.450(6) . ?
O2D C8D 1.438(6) . ?
O2D C5D 1.445(6) . ?
O3D C12' 1.412(17) . ?
O3D C9D 1.426(17) . ?
O3D C9D' 1.476(15) . ?
O3D C12D 1.488(19) . ?
O4D C13D 1.423(6) . ?
O4D C16D 1.449(6) . ?
C1D C2D 1.505(7) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.509(7) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.513(7) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D C6D 1.520(8) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D C7D 1.495(8) . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D C8D 1.501(7) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.625(13) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.532(13) . ?
C10D H10U 0.9900 . ?
C10D H10V 0.9900 . ?
C11D C12D 1.527(13) . ?
C11D H11U 0.9900 . ?
C11D H11V 0.9900 . ?
C12D H12U 0.9900 . ?
C12D H12V 0.9900 . ?
C9D' C10' 1.625(13) . ?
C9D' H9DM 0.9900 . ?
C9D' H9DN 0.9900 . ?
C10' C11' 1.538(12) . ?
C10' H10M 0.9900 . ?
C10' H10N 0.9900 . ?
C11' C12' 1.517(12) . ?
C11' H11M 0.9900 . ?
C11' H11N 0.9900 . ?
C12' H12M 0.9900 . ?
C12' H12N 0.9900 . ?
C13D C14D 1.490(7) . ?
C13D H13C 0.9900 . ?
C13D H13D 0.9900 . ?
C14D C15D 1.515(8) . ?
C14D H14E 0.9900 . ?
C14D H14F 0.9900 . ?
C15D C16D 1.501(7) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C16D H16C 0.9900 . ?
C16D H16D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25A B1A C9A 104.7(4) . . ?
C25A B1A C17A 111.1(4) . . ?
C9A B1A C17A 112.8(4) . . ?
C25A B1A C1A 114.5(4) . . ?
C9A B1A C1A 111.7(4) . . ?
C17A B1A C1A 102.3(4) . . ?
C6A C1A C2A 116.1(4) . . ?
C6A C1A B1A 121.2(4) . . ?
C2A C1A B1A 122.4(5) . . ?
C3A C2A C1A 121.3(5) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C4A C3A C2A 121.3(5) . . ?
C4A C3A C7A 118.9(5) . . ?
C2A C3A C7A 119.8(5) . . ?
C3A C4A C5A 118.3(5) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C4A C5A C6A 120.3(5) . . ?
C4A C5A C8A 119.2(5) . . ?
C6A C5A C8A 120.5(5) . . ?
C5A C6A C1A 122.7(5) . . ?
C5A C6A H6A 118.7 . . ?
C1A C6A H6A 118.7 . . ?
F2A C7A F1A 107.5(7) . . ?
F2A' C7A F3A' 108.8(12) . . ?
F2A C7A F3A 103.3(6) . . ?
F1A C7A F3A 105.0(7) . . ?
F2A' C7A F1A' 103.0(10) . . ?
F3A' C7A F1A' 102.3(12) . . ?
F2A' C7A C3A 118.6(10) . . ?
F2A C7A C3A 114.8(6) . . ?
F1A C7A C3A 115.0(7) . . ?
F3A' C7A C3A 114.2(10) . . ?
F3A C7A C3A 110.2(6) . . ?
F1A' C7A C3A 108.1(8) . . ?
F6A' C8A F4A' 110.6(10) . . ?
F4A C8A F5A 109.1(7) . . ?
F4A C8A F6A 105.1(7) . . ?
F5A C8A F6A 101.2(6) . . ?
F6A' C8A F5A' 101.5(9) . . ?
F4A' C8A F5A' 100.9(9) . . ?
F4A C8A C5A 115.9(6) . . ?
F6A' C8A C5A 116.6(7) . . ?
F4A' C8A C5A 115.0(7) . . ?
F5A C8A C5A 114.0(5) . . ?
F6A C8A C5A 110.3(5) . . ?
F5A' C8A C5A 110.2(6) . . ?
C14A C9A C10A 115.6(4) . . ?
C14A C9A B1A 122.6(4) . . ?
C10A C9A B1A 121.7(4) . . ?
C11A C10A C9A 122.6(4) . . ?
C11A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C12A C11A C10A 120.4(4) . . ?
C12A C11A C15A 119.6(5) . . ?
C10A C11A C15A 120.0(4) . . ?
C11A C12A C13A 118.4(5) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
C14A C13A C12A 120.1(4) . . ?
C14A C13A C16A 120.2(4) . . ?
C12A C13A C16A 119.6(5) . . ?
C13A C14A C9A 122.8(4) . . ?
C13A C14A H14A 118.6 . . ?
C9A C14A H14A 118.6 . . ?
F8A C15A F9A 107.3(5) . . ?
F8A C15A F7A 106.0(4) . . ?
F9A C15A F7A 105.2(4) . . ?
F8A C15A C11A 113.3(4) . . ?
F9A C15A C11A 112.8(4) . . ?
F7A C15A C11A 111.7(5) . . ?
F10A C16A F11A 107.7(5) . . ?
F10A C16A F12A 106.7(5) . . ?
F11A C16A F12A 103.2(5) . . ?
F11X C16A F12X 113.9(16) . . ?
F11X C16A C13A 122.1(15) . . ?
F10A C16A C13A 113.1(5) . . ?
F11A C16A C13A 113.3(5) . . ?
F12A C16A C13A 112.2(5) . . ?
F12X C16A C13A 112.2(9) . . ?
F11X C16A F10X 102.9(16) . . ?
F12X C16A F10X 93.4(13) . . ?
C13A C16A F10X 107.4(8) . . ?
C22A C17A C18A 115.6(4) . . ?
C22A C17A B1A 122.6(4) . . ?
C18A C17A B1A 121.4(4) . . ?
C19A C18A C17A 121.8(5) . . ?
C19A C18A H18A 119.1 . . ?
C17A C18A H18A 119.1 . . ?
C20A C19A C18A 121.2(5) . . ?
C20A C19A C23A 118.5(4) . . ?
C18A C19A C23A 120.3(5) . . ?
C21A C20A C19A 118.2(4) . . ?
C21A C20A H20A 120.9 . . ?
C19A C20A H20A 120.9 . . ?
C20A C21A C22A 120.3(5) . . ?
C20A C21A C24A 121.1(4) . . ?
C22A C21A C24A 118.6(5) . . ?
C17A C22A C21A 122.9(5) . . ?
C17A C22A H22A 118.5 . . ?
C21A C22A H22A 118.5 . . ?
F14X C23A F15X 117.6(14) . . ?
F13A C23A F14A 110.5(6) . . ?
F13A C23A F15A 104.7(5) . . ?
F14A C23A F15A 102.0(6) . . ?
F14X C23A C19A 118.4(11) . . ?
F13A C23A C19A 113.4(6) . . ?
F15X C23A C19A 114.2(9) . . ?
F14A C23A C19A 114.0(4) . . ?
F15A C23A C19A 111.2(5) . . ?
F14X C23A F13X 102.5(12) . . ?
F15X C23A F13X 92.7(10) . . ?
C19A C23A F13X 106.2(6) . . ?
F16A C24A F17A 106.9(4) . . ?
F16A C24A F18A 105.2(4) . . ?
F17A C24A F18A 104.4(4) . . ?
F16A C24A C21A 113.6(5) . . ?
F17A C24A C21A 113.1(4) . . ?
F18A C24A C21A 113.0(4) . . ?
C26A C25A C30A 115.1(4) . . ?
C26A C25A B1A 121.1(4) . . ?
C30A C25A B1A 123.4(4) . . ?
C27A C26A C25A 123.3(4) . . ?
C27A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
C26A C27A C28A 120.2(4) . . ?
C26A C27A C31A 121.9(4) . . ?
C28A C27A C31A 117.8(5) . . ?
C29A C28A C27A 118.6(5) . . ?
C29A C28A H28A 120.7 . . ?
C27A C28A H28A 120.7 . . ?
C28A C29A C30A 120.4(4) . . ?
C28A C29A C32A 120.0(5) . . ?
C30A C29A C32A 119.6(4) . . ?
C29A C30A C25A 122.4(4) . . ?
C29A C30A H30A 118.8 . . ?
C25A C30A H30A 118.8 . . ?
F19A C31A F20A 106.6(4) . . ?
F19A C31A F21A 106.8(4) . . ?
F20A C31A F21A 105.6(5) . . ?
F19A C31A C27A 113.0(5) . . ?
F20A C31A C27A 112.1(4) . . ?
F21A C31A C27A 112.3(4) . . ?
F23A C32A F22A 106.9(4) . . ?
F23A C32A F24A 106.0(4) . . ?
F22A C32A F24A 105.9(4) . . ?
F23A C32A C29A 112.5(4) . . ?
F22A C32A C29A 113.0(4) . . ?
F24A C32A C29A 112.0(4) . . ?
C1B B1B C17B 102.0(4) . . ?
C1B B1B C9B 110.8(4) . . ?
C17B B1B C9B 113.5(4) . . ?
C1B B1B C25B 114.3(4) . . ?
C17B B1B C25B 111.9(4) . . ?
C9B B1B C25B 104.6(4) . . ?
C6B C1B C2B 114.8(4) . . ?
C6B C1B B1B 120.2(4) . . ?
C2B C1B B1B 124.4(4) . . ?
C3B C2B C1B 121.8(5) . . ?
C3B C2B H2B 119.1 . . ?
C1B C2B H2B 119.1 . . ?
C4B C3B C2B 121.5(5) . . ?
C4B C3B C7B 119.8(4) . . ?
C2B C3B C7B 118.6(5) . . ?
C3B C4B C5B 118.1(5) . . ?
C3B C4B H4B 121.0 . . ?
C5B C4B H4B 121.0 . . ?
C6B C5B C4B 120.5(5) . . ?
C6B C5B C8B 118.5(5) . . ?
C4B C5B C8B 121.0(5) . . ?
C5B C6B C1B 123.3(5) . . ?
C5B C6B H6B 118.4 . . ?
C1B C6B H6B 118.4 . . ?
F2Y C7B F3Y 112(2) . . ?
F1B C7B F3B 106.1(6) . . ?
F1B C7B F2B 104.6(6) . . ?
F3B C7B F2B 104.4(5) . . ?
F2Y C7B F1Y 109.5(17) . . ?
F3Y C7B F1Y 103.7(18) . . ?
F2Y C7B C3B 114.8(15) . . ?
F1B C7B C3B 114.3(5) . . ?
F3Y C7B C3B 110.4(19) . . ?
F3B C7B C3B 113.9(6) . . ?
F2B C7B C3B 112.6(5) . . ?
F1Y C7B C3B 106.1(14) . . ?
F4Y C8B F6Y 118(2) . . ?
F5B C8B F6B 104.6(5) . . ?
F5B C8B F4B 106.4(5) . . ?
F6B C8B F4B 105.6(5) . . ?
F4Y C8B C5B 116.1(13) . . ?
F6Y C8B C5B 113(2) . . ?
F5B C8B C5B 112.3(5) . . ?
F6B C8B C5B 113.5(5) . . ?
F4B C8B C5B 113.7(5) . . ?
F4Y C8B F5Y 100.2(17) . . ?
F6Y C8B F5Y 97.2(19) . . ?
C5B C8B F5Y 108.9(15) . . ?
C10B C9B C14B 116.3(5) . . ?
C10B C9B B1B 121.2(4) . . ?
C14B C9B B1B 122.2(4) . . ?
C9B C10B C11B 121.9(5) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C12B C11B C10B 120.6(4) . . ?
C12B C11B C15B 117.9(5) . . ?
C10B C11B C15B 121.4(5) . . ?
C13B C12B C11B 118.2(5) . . ?
C13B C12B H12B 120.9 . . ?
C11B C12B H12B 120.9 . . ?
C12B C13B C14B 120.9(5) . . ?
C12B C13B C16B 118.0(5) . . ?
C14B C13B C16B 121.1(4) . . ?
C13B C14B C9B 122.1(4) . . ?
C13B C14B H14B 119.0 . . ?
C9B C14B H14B 119.0 . . ?
F8B C15B F7B 106.5(4) . . ?
F8B C15B F9B 106.8(5) . . ?
F7B C15B F9B 105.2(5) . . ?
F8B C15B C11B 113.8(5) . . ?
F7B C15B C11B 112.6(5) . . ?
F9B C15B C11B 111.4(4) . . ?
F11B C16B F12B 106.4(4) . . ?
F11B C16B F10B 105.5(5) . . ?
F12B C16B F10B 105.5(4) . . ?
F11B C16B C13B 112.9(4) . . ?
F12B C16B C13B 113.7(5) . . ?
F10B C16B C13B 112.2(4) . . ?
C22B C17B C18B 115.4(4) . . ?
C22B C17B B1B 120.8(4) . . ?
C18B C17B B1B 123.4(4) . . ?
C19B C18B C17B 121.9(5) . . ?
C19B C18B H18B 119.0 . . ?
C17B C18B H18B 119.0 . . ?
C20B C19B C18B 121.5(5) . . ?
C20B C19B C23B 118.5(4) . . ?
C18B C19B C23B 120.0(5) . . ?
C19B C20B C21B 117.8(4) . . ?
C19B C20B H20B 121.1 . . ?
C21B C20B H20B 121.1 . . ?
C20B C21B C22B 120.3(5) . . ?
C20B C21B C24B 120.6(4) . . ?
C22B C21B C24B 119.1(4) . . ?
C17B C22B C21B 123.1(5) . . ?
C17B C22B H22B 118.4 . . ?
C21B C22B H22B 118.4 . . ?
F15" C23B F14" 108.0(8) . . ?
F13B C23B F15B 108.5(9) . . ?
F13B C23B F14B 106.3(8) . . ?
F15B C23B F14B 101.7(8) . . ?
F15" C23B F13" 105.3(7) . . ?
F14" C23B F13" 101.4(7) . . ?
F13B C23B C19B 114.7(7) . . ?
F15" C23B C19B 113.9(7) . . ?
F14" C23B C19B 115.1(5) . . ?
F15B C23B C19B 113.6(7) . . ?
F14B C23B C19B 111.0(6) . . ?
F13" C23B C19B 112.0(6) . . ?
F16B C24B F17B 107.0(4) . . ?
F16B C24B F18B 104.9(5) . . ?
F17B C24B F18B 104.4(4) . . ?
F16B C24B C21B 114.2(4) . . ?
F17B C24B C21B 112.6(4) . . ?
F18B C24B C21B 112.8(4) . . ?
C30B C25B C26B 115.7(4) . . ?
C30B C25B B1B 122.5(4) . . ?
C26B C25B B1B 121.6(4) . . ?
C27B C26B C25B 122.6(4) . . ?
C27B C26B H26B 118.7 . . ?
C25B C26B H26B 118.7 . . ?
C26B C27B C28B 120.6(4) . . ?
C26B C27B C31B 119.9(4) . . ?
C28B C27B C31B 119.5(5) . . ?
C29B C28B C27B 118.4(5) . . ?
C29B C28B H28B 120.8 . . ?
C27B C28B H28B 120.8 . . ?
C28B C29B C30B 120.5(5) . . ?
C28B C29B C32B 119.4(5) . . ?
C30B C29B C32B 120.1(4) . . ?
C29B C30B C25B 122.3(4) . . ?
C29B C30B H30B 118.9 . . ?
C25B C30B H30B 118.9 . . ?
F19" C31B F21" 111.6(9) . . ?
F21B C31B F20B 106.5(7) . . ?
F19" C31B F20" 107.1(9) . . ?
F21" C31B F20" 105.7(9) . . ?
F21B C31B F19B 101.8(7) . . ?
F20B C31B F19B 101.4(7) . . ?
F19" C31B C27B 110.0(6) . . ?
F21" C31B C27B 112.0(6) . . ?
F21B C31B C27B 115.7(6) . . ?
F20B C31B C27B 115.0(5) . . ?
F20" C31B C27B 110.4(6) . . ?
F19B C31B C27B 114.6(5) . . ?
F24B C32B F23B 105.5(4) . . ?
F24B C32B F22B 106.6(4) . . ?
F23B C32B F22B 105.9(4) . . ?
F24B C32B C29B 113.5(4) . . ?
F23B C32B C29B 112.1(4) . . ?
F22B C32B C29B 112.7(4) . . ?
O4C Li1C O2C 111.9(5) . . ?
O4C Li1C O1C 109.3(5) . . ?
O2C Li1C O1C 103.8(5) . . ?
O4C Li1C O3C 107.3(5) . . ?
O2C Li1C O3C 114.7(5) . . ?
O1C Li1C O3C 109.9(5) . . ?
C1C' O1C C4C' 108.6(8) . . ?
C4C O1C C1C 108.2(8) . . ?
C4C O1C Li1C 130.5(7) . . ?
C1C' O1C Li1C 125.3(7) . . ?
C4C' O1C Li1C 122.7(6) . . ?
C1C O1C Li1C 120.9(6) . . ?
C5C O2C C8C 111.7(11) . . ?
C8C' O2C C5C' 101.5(8) . . ?
C5C O2C Li1C 115.3(7) . . ?
C8C O2C Li1C 127.5(9) . . ?
C8C' O2C Li1C 130.7(6) . . ?
C5C' O2C Li1C 126.7(6) . . ?
C12C O3C C9C 109.8(4) . . ?
C12C O3C Li1C 129.2(4) . . ?
C9C O3C Li1C 120.5(4) . . ?
C13C O4C C16C 109.1(4) . . ?
C13C O4C Li1C 123.2(4) . . ?
C16C O4C Li1C 124.9(4) . . ?
C2C C1C O1C 101.9(9) . . ?
C2C C1C H1CA 111.4 . . ?
O1C C1C H1CA 111.4 . . ?
C2C C1C H1CB 111.4 . . ?
O1C C1C H1CB 111.4 . . ?
H1CA C1C H1CB 109.3 . . ?
C1C C2C C3C 103.8(9) . . ?
C1C C2C H2CA 111.0 . . ?
C3C C2C H2CA 111.0 . . ?
C1C C2C H2CB 111.0 . . ?
C3C C2C H2CB 111.0 . . ?
H2CA C2C H2CB 109.0 . . ?
C4C C3C C2C 103.7(10) . . ?
C4C C3C H3CA 111.0 . . ?
C2C C3C H3CA 111.0 . . ?
C4C C3C H3CB 111.0 . . ?
C2C C3C H3CB 111.0 . . ?
H3CA C3C H3CB 109.0 . . ?
O1C C4C C3C 109.2(10) . . ?
O1C C4C H4CA 109.8 . . ?
C3C C4C H4CA 109.8 . . ?
O1C C4C H4CB 109.8 . . ?
C3C C4C H4CB 109.8 . . ?
H4CA C4C H4CB 108.3 . . ?
O1C C1C' C2C' 107.6(10) . . ?
O1C C1C' H1CX 110.2 . . ?
C2C' C1C' H1CX 110.2 . . ?
O1C C1C' H1CY 110.2 . . ?
C2C' C1C' H1CY 110.2 . . ?
H1CX C1C' H1CY 108.5 . . ?
C1C' C2C' C3C' 106.9(10) . . ?
C1C' C2C' H2CX 110.3 . . ?
C3C' C2C' H2CX 110.3 . . ?
C1C' C2C' H2CY 110.3 . . ?
C3C' C2C' H2CY 110.3 . . ?
H2CX C2C' H2CY 108.6 . . ?
C4C' C3C' C2C' 103.5(10) . . ?
C4C' C3C' H3CX 111.1 . . ?
C2C' C3C' H3CX 111.1 . . ?
C4C' C3C' H3CY 111.1 . . ?
C2C' C3C' H3CY 111.1 . . ?
H3CX C3C' H3CY 109.0 . . ?
C3C' C4C' O1C 105.0(9) . . ?
C3C' C4C' H4CX 110.7 . . ?
O1C C4C' H4CX 110.7 . . ?
C3C' C4C' H4CY 110.7 . . ?
O1C C4C' H4CY 110.7 . . ?
H4CX C4C' H4CY 108.8 . . ?
O2C C5C C6C 100.1(14) . . ?
O2C C5C H5CA 111.7 . . ?
C6C C5C H5CA 111.7 . . ?
O2C C5C H5CB 111.7 . . ?
C6C C5C H5CB 111.7 . . ?
H5CA C5C H5CB 109.5 . . ?
C5C C6C C7C 98.0(12) . . ?
C5C C6C H6CA 112.2 . . ?
C7C C6C H6CA 112.2 . . ?
C5C C6C H6CB 112.2 . . ?
C7C C6C H6CB 112.2 . . ?
H6CA C6C H6CB 109.8 . . ?
C8C C7C C6C 96.9(12) . . ?
C8C C7C H7CA 112.4 . . ?
C6C C7C H7CA 112.4 . . ?
C8C C7C H7CB 112.4 . . ?
C6C C7C H7CB 112.4 . . ?
H7CA C7C H7CB 109.9 . . ?
O2C C8C C7C 104.4(11) . . ?
O2C C8C H8CA 110.9 . . ?
C7C C8C H8CA 110.9 . . ?
O2C C8C H8CB 110.9 . . ?
C7C C8C H8CB 110.9 . . ?
H8CA C8C H8CB 108.9 . . ?
O2C C5C' C6C' 104.0(9) . . ?
O2C C5C' H5CX 111.0 . . ?
C6C' C5C' H5CX 111.0 . . ?
O2C C5C' H5CY 111.0 . . ?
C6C' C5C' H5CY 111.0 . . ?
H5CX C5C' H5CY 109.0 . . ?
C5C' C6C' C7C' 99.3(8) . . ?
C5C' C6C' H6CX 111.9 . . ?
C7C' C6C' H6CX 111.9 . . ?
C5C' C6C' H6CY 111.9 . . ?
C7C' C6C' H6CY 111.9 . . ?
H6CX C6C' H6CY 109.6 . . ?
C8C' C7C' C6C' 106.0(7) . . ?
C8C' C7C' H7CX 110.5 . . ?
C6C' C7C' H7CX 110.5 . . ?
C8C' C7C' H7CY 110.5 . . ?
C6C' C7C' H7CY 110.5 . . ?
H7CX C7C' H7CY 108.7 . . ?
O2C C8C' C7C' 106.0(8) . . ?
O2C C8C' H8CX 110.5 . . ?
C7C' C8C' H8CX 110.5 . . ?
O2C C8C' H8CY 110.5 . . ?
C7C' C8C' H8CY 110.5 . . ?
H8CX C8C' H8CY 108.7 . . ?
O3C C9C C10C 106.6(4) . . ?
O3C C9C H9C1 110.4 . . ?
C10C C9C H9C1 110.4 . . ?
O3C C9C H9C2 110.4 . . ?
C10C C9C H9C2 110.4 . . ?
H9C1 C9C H9C2 108.6 . . ?
C9C C10C C11C 102.7(4) . . ?
C9C C10C H10C 111.2 . . ?
C11C C10C H10C 111.2 . . ?
C9C C10C H10D 111.2 . . ?
C11C C10C H10D 111.2 . . ?
H10C C10C H10D 109.1 . . ?
C12C C11C C10C 102.2(4) . . ?
C12C C11C H11A 111.3 . . ?
C10C C11C H11A 111.3 . . ?
C12C C11C H11B 111.3 . . ?
C10C C11C H11B 111.3 . . ?
H11A C11C H11B 109.2 . . ?
O3C C12C C11C 104.7(4) . . ?
O3C C12C H12C 110.8 . . ?
C11C C12C H12C 110.8 . . ?
O3C C12C H12D 110.8 . . ?
C11C C12C H12D 110.8 . . ?
H12C C12C H12D 108.9 . . ?
O4C C13C C14C 105.8(5) . . ?
O4C C13C H13A 110.6 . . ?
C14C C13C H13A 110.6 . . ?
O4C C13C H13B 110.6 . . ?
C14C C13C H13B 110.6 . . ?
H13A C13C H13B 108.7 . . ?
C13C C14C C15C 103.2(5) . . ?
C13C C14C H14C 111.1 . . ?
C15C C14C H14C 111.1 . . ?
C13C C14C H14D 111.1 . . ?
C15C C14C H14D 111.1 . . ?
H14C C14C H14D 109.1 . . ?
C16C C15C C14C 102.6(5) . . ?
C16C C15C H15A 111.2 . . ?
C14C C15C H15A 111.2 . . ?
C16C C15C H15B 111.2 . . ?
C14C C15C H15B 111.2 . . ?
H15A C15C H15B 109.2 . . ?
O4C C16C C15C 105.7(5) . . ?
O4C C16C H16A 110.6 . . ?
C15C C16C H16A 110.6 . . ?
O4C C16C H16B 110.6 . . ?
C15C C16C H16B 110.6 . . ?
H16A C16C H16B 108.7 . . ?
O2D Li1D O1D 113.2(5) . . ?
O2D Li1D O4D 110.5(5) . . ?
O1D Li1D O4D 107.9(5) . . ?
O2D Li1D O3D 106.9(5) . . ?
O1D Li1D O3D 109.7(5) . . ?
O4D Li1D O3D 108.6(5) . . ?
C4D O1D C1D 108.8(4) . . ?
C4D O1D Li1D 121.9(4) . . ?
C1D O1D Li1D 125.1(4) . . ?
C8D O2D C5D 110.3(4) . . ?
C8D O2D Li1D 119.8(4) . . ?
C5D O2D Li1D 126.2(4) . . ?
C12' O3D C9D' 112.2(8) . . ?
C9D O3D C12D 106.0(9) . . ?
C12' O3D Li1D 125.3(7) . . ?
C9D O3D Li1D 124.3(7) . . ?
C9D' O3D Li1D 120.8(6) . . ?
C12D O3D Li1D 129.4(8) . . ?
C13D O4D C16D 105.0(4) . . ?
C13D O4D Li1D 127.4(5) . . ?
C16D O4D Li1D 123.1(4) . . ?
O1D C1D C2D 104.9(4) . . ?
O1D C1D H1D1 110.8 . . ?
C2D C1D H1D1 110.8 . . ?
O1D C1D H1D2 110.8 . . ?
C2D C1D H1D2 110.8 . . ?
H1D1 C1D H1D2 108.8 . . ?
C1D C2D C3D 101.0(5) . . ?
C1D C2D H2D1 111.6 . . ?
C3D C2D H2D1 111.6 . . ?
C1D C2D H2D2 111.6 . . ?
C3D C2D H2D2 111.6 . . ?
H2D1 C2D H2D2 109.4 . . ?
C2D C3D C4D 103.3(4) . . ?
C2D C3D H3D1 111.1 . . ?
C4D C3D H3D1 111.1 . . ?
C2D C3D H3D2 111.1 . . ?
C4D C3D H3D2 111.1 . . ?
H3D1 C3D H3D2 109.1 . . ?
O1D C4D C3D 106.6(4) . . ?
O1D C4D H4D1 110.4 . . ?
C3D C4D H4D1 110.4 . . ?
O1D C4D H4D2 110.4 . . ?
C3D C4D H4D2 110.4 . . ?
H4D1 C4D H4D2 108.6 . . ?
O2D C5D C6D 103.7(4) . . ?
O2D C5D H5D1 111.0 . . ?
C6D C5D H5D1 111.0 . . ?
O2D C5D H5D2 111.0 . . ?
C6D C5D H5D2 111.0 . . ?
H5D1 C5D H5D2 109.0 . . ?
C7D C6D C5D 103.5(5) . . ?
C7D C6D H6D1 111.1 . . ?
C5D C6D H6D1 111.1 . . ?
C7D C6D H6D2 111.1 . . ?
C5D C6D H6D2 111.1 . . ?
H6D1 C6D H6D2 109.0 . . ?
C6D C7D C8D 102.1(5) . . ?
C6D C7D H7D1 111.4 . . ?
C8D C7D H7D1 111.4 . . ?
C6D C7D H7D2 111.4 . . ?
C8D C7D H7D2 111.4 . . ?
H7D1 C7D H7D2 109.2 . . ?
O2D C8D C7D 106.0(4) . . ?
O2D C8D H8D1 110.5 . . ?
C7D C8D H8D1 110.5 . . ?
O2D C8D H8D2 110.5 . . ?
C7D C8D H8D2 110.5 . . ?
H8D1 C8D H8D2 108.7 . . ?
O3D C9D C10D 102.1(10) . . ?
O3D C9D H9DA 111.3 . . ?
C10D C9D H9DA 111.3 . . ?
O3D C9D H9DB 111.3 . . ?
C10D C9D H9DB 111.3 . . ?
H9DA C9D H9DB 109.2 . . ?
C11D C10D C9D 93.3(10) . . ?
C11D C10D H10U 113.0 . . ?
C9D C10D H10U 113.0 . . ?
C11D C10D H10V 113.0 . . ?
C9D C10D H10V 113.0 . . ?
H10U C10D H10V 110.4 . . ?
C12D C11D C10D 100.6(11) . . ?
C12D C11D H11U 111.6 . . ?
C10D C11D H11U 111.6 . . ?
C12D C11D H11V 111.6 . . ?
C10D C11D H11V 111.7 . . ?
H11U C11D H11V 109.4 . . ?
O3D C12D C11D 105.7(10) . . ?
O3D C12D H12U 110.6 . . ?
C11D C12D H12U 110.6 . . ?
O3D C12D H12V 110.6 . . ?
C11D C12D H12V 110.6 . . ?
H12U C12D H12V 108.7 . . ?
O3D C9D' C10' 98.3(9) . . ?
O3D C9D' H9DM 112.1 . . ?
C10' C9D' H9DM 112.1 . . ?
O3D C9D' H9DN 112.1 . . ?
C10' C9D' H9DN 112.1 . . ?
H9DM C9D' H9DN 109.7 . . ?
C11' C10' C9D' 97.7(9) . . ?
C11' C10' H10M 112.2 . . ?
C9D' C10' H10M 112.2 . . ?
C11' C10' H10N 112.2 . . ?
C9D' C10' H10N 112.2 . . ?
H10M C10' H10N 109.8 . . ?
C12' C11' C10' 98.2(10) . . ?
C12' C11' H11M 112.1 . . ?
C10' C11' H11M 112.1 . . ?
C12' C11' H11N 112.1 . . ?
C10' C11' H11N 112.1 . . ?
H11M C11' H11N 109.8 . . ?
O3D C12' C11' 104.7(9) . . ?
O3D C12' H12M 110.8 . . ?
C11' C12' H12M 110.8 . . ?
O3D C12' H12N 110.8 . . ?
C11' C12' H12N 110.8 . . ?
H12M C12' H12N 108.9 . . ?
O4D C13D C14D 104.5(4) . . ?
O4D C13D H13C 110.9 . . ?
C14D C13D H13C 110.9 . . ?
O4D C13D H13D 110.9 . . ?
C14D C13D H13D 110.9 . . ?
H13C C13D H13D 108.9 . . ?
C13D C14D C15D 103.6(5) . . ?
C13D C14D H14E 111.0 . . ?
C15D C14D H14E 111.0 . . ?
C13D C14D H14F 111.0 . . ?
C15D C14D H14F 111.0 . . ?
H14E C14D H14F 109.0 . . ?
C16D C15D C14D 104.5(4) . . ?
C16D C15D H15C 110.9 . . ?
C14D C15D H15C 110.9 . . ?
C16D C15D H15D 110.9 . . ?
C14D C15D H15D 110.9 . . ?
H15C C15D H15D 108.9 . . ?
O4D C16D C15D 106.6(4) . . ?
O4D C16D H16C 110.4 . . ?
C15D C16D H16C 110.4 . . ?
O4D C16D H16D 110.4 . . ?
C15D C16D H16D 110.4 . . ?
H16C C16D H16D 108.6 . . ?

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
C25A B1A C1A C6A -154.0(4) . . . . ?
C9A B1A C1A C6A -35.2(6) . . . . ?
C17A B1A C1A C6A 85.7(5) . . . . ?
C25A B1A C1A C2A 33.4(6) . . . . ?
C9A B1A C1A C2A 152.3(4) . . . . ?
C17A B1A C1A C2A -86.8(5) . . . . ?
C6A C1A C2A C3A 1.2(6) . . . . ?
B1A C1A C2A C3A 174.1(4) . . . . ?
C1A C2A C3A C4A -1.0(7) . . . . ?
C1A C2A C3A C7A 179.7(5) . . . . ?
C2A C3A C4A C5A 0.1(7) . . . . ?
C7A C3A C4A C5A 179.4(5) . . . . ?
C3A C4A C5A C6A 0.5(7) . . . . ?
C3A C4A C5A C8A -179.2(5) . . . . ?
C4A C5A C6A C1A -0.2(7) . . . . ?
C8A C5A C6A C1A 179.5(4) . . . . ?
C2A C1A C6A C5A -0.6(6) . . . . ?
B1A C1A C6A C5A -173.6(4) . . . . ?
C4A C3A C7A F2A' -22.9(17) . . . . ?
C2A C3A C7A F2A' 156.4(16) . . . . ?
C4A C3A C7A F2A 59.9(11) . . . . ?
C2A C3A C7A F2A -120.7(10) . . . . ?
C4A C3A C7A F1A -174.6(8) . . . . ?
C2A C3A C7A F1A 4.7(10) . . . . ?
C4A C3A C7A F3A' -153.2(11) . . . . ?
C2A C3A C7A F3A' 26.1(13) . . . . ?
C4A C3A C7A F3A -56.2(9) . . . . ?
C2A C3A C7A F3A 123.2(7) . . . . ?
C4A C3A C7A F1A' 93.7(13) . . . . ?
C2A C3A C7A F1A' -86.9(13) . . . . ?
C4A C5A C8A F4A -16.2(9) . . . . ?
C6A C5A C8A F4A 164.0(7) . . . . ?
C4A C5A C8A F6A' 168.5(10) . . . . ?
C6A C5A C8A F6A' -11.3(12) . . . . ?
C4A C5A C8A F4A' 36.5(11) . . . . ?
C6A C5A C8A F4A' -143.2(10) . . . . ?
C4A C5A C8A F5A -144.1(7) . . . . ?
C6A C5A C8A F5A 36.2(9) . . . . ?
C4A C5A C8A F6A 102.9(6) . . . . ?
C6A C5A C8A F6A -76.8(7) . . . . ?
C4A C5A C8A F5A' -76.6(9) . . . . ?
C6A C5A C8A F5A' 103.7(9) . . . . ?
C25A B1A C9A C14A -87.2(5) . . . . ?
C17A B1A C9A C14A 33.7(7) . . . . ?
C1A B1A C9A C14A 148.3(4) . . . . ?
C25A B1A C9A C10A 88.2(5) . . . . ?
C17A B1A C9A C10A -150.8(4) . . . . ?
C1A B1A C9A C10A -36.3(6) . . . . ?
C14A C9A C10A C11A -1.9(7) . . . . ?
B1A C9A C10A C11A -177.7(5) . . . . ?
C9A C10A C11A C12A 0.9(8) . . . . ?
C9A C10A C11A C15A 179.7(5) . . . . ?
C10A C11A C12A C13A 1.0(7) . . . . ?
C15A C11A C12A C13A -177.8(5) . . . . ?
C11A C12A C13A C14A -1.7(7) . . . . ?
C11A C12A C13A C16A 177.8(5) . . . . ?
C12A C13A C14A C9A 0.6(8) . . . . ?
C16A C13A C14A C9A -178.9(5) . . . . ?
C10A C9A C14A C13A 1.2(7) . . . . ?
B1A C9A C14A C13A 176.9(5) . . . . ?
C12A C11A C15A F8A -151.9(5) . . . . ?
C10A C11A C15A F8A 29.3(8) . . . . ?
C12A C11A C15A F9A -29.8(7) . . . . ?
C10A C11A C15A F9A 151.5(5) . . . . ?
C12A C11A C15A F7A 88.4(6) . . . . ?
C10A C11A C15A F7A -90.4(6) . . . . ?
C14A C13A C16A F11X -112.3(19) . . . . ?
C12A C13A C16A F11X 68(2) . . . . ?
C14A C13A C16A F10A 85.1(7) . . . . ?
C12A C13A C16A F10A -94.4(7) . . . . ?
C14A C13A C16A F11A -152.0(5) . . . . ?
C12A C13A C16A F11A 28.5(8) . . . . ?
C14A C13A C16A F12A -35.6(8) . . . . ?
C12A C13A C16A F12A 144.9(5) . . . . ?
C14A C13A C16A F12X 28.3(15) . . . . ?
C12A C13A C16A F12X -151.2(14) . . . . ?
C14A C13A C16A F10X 129.5(12) . . . . ?
C12A C13A C16A F10X -50.0(13) . . . . ?
C25A B1A C17A C22A -32.5(6) . . . . ?
C9A B1A C17A C22A -149.7(4) . . . . ?
C1A B1A C17A C22A 90.2(5) . . . . ?
C25A B1A C17A C18A 155.0(4) . . . . ?
C9A B1A C17A C18A 37.8(6) . . . . ?
C1A B1A C17A C18A -82.3(5) . . . . ?
C22A C17A C18A C19A 0.3(6) . . . . ?
B1A C17A C18A C19A 173.3(4) . . . . ?
C17A C18A C19A C20A 0.4(7) . . . . ?
C17A C18A C19A C23A -179.5(5) . . . . ?
C18A C19A C20A C21A -0.8(7) . . . . ?
C23A C19A C20A C21A 179.1(5) . . . . ?
C19A C20A C21A C22A 0.5(7) . . . . ?
C19A C20A C21A C24A 178.5(5) . . . . ?
C18A C17A C22A C21A -0.6(7) . . . . ?
B1A C17A C22A C21A -173.5(4) . . . . ?
C20A C21A C22A C17A 0.2(7) . . . . ?
C24A C21A C22A C17A -177.8(4) . . . . ?
C20A C19A C23A F14X -124.6(14) . . . . ?
C18A C19A C23A F14X 55.3(16) . . . . ?
C20A C19A C23A F13A 65.1(7) . . . . ?
C18A C19A C23A F13A -115.0(6) . . . . ?
C20A C19A C23A F15X 20.4(12) . . . . ?
C18A C19A C23A F15X -159.7(11) . . . . ?
C20A C19A C23A F14A -167.3(5) . . . . ?
C18A C19A C23A F14A 12.6(8) . . . . ?
C20A C19A C23A F15A -52.6(7) . . . . ?
C18A C19A C23A F15A 127.3(5) . . . . ?
C20A C19A C23A F13X 121.0(8) . . . . ?
C18A C19A C23A F13X -59.1(8) . . . . ?
C20A C21A C24A F16A 8.3(7) . . . . ?
C22A C21A C24A F16A -173.6(4) . . . . ?
C20A C21A C24A F17A -113.7(5) . . . . ?
C22A C21A C24A F17A 64.3(6) . . . . ?
C20A C21A C24A F18A 128.0(5) . . . . ?
C22A C21A C24A F18A -53.9(6) . . . . ?
C9A B1A C25A C26A 81.2(5) . . . . ?
C17A B1A C25A C26A -40.8(6) . . . . ?
C1A B1A C25A C26A -156.1(4) . . . . ?
C9A B1A C25A C30A -91.4(5) . . . . ?
C17A B1A C25A C30A 146.6(4) . . . . ?
C1A B1A C25A C30A 31.3(6) . . . . ?
C30A C25A C26A C27A -1.1(7) . . . . ?
B1A C25A C26A C27A -174.2(4) . . . . ?
C25A C26A C27A C28A 0.8(7) . . . . ?
C25A C26A C27A C31A -176.5(4) . . . . ?
C26A C27A C28A C29A -0.2(7) . . . . ?
C31A C27A C28A C29A 177.2(4) . . . . ?
C27A C28A C29A C30A -0.1(7) . . . . ?
C27A C28A C29A C32A 179.7(4) . . . . ?
C28A C29A C30A C25A -0.2(7) . . . . ?
C32A C29A C30A C25A 180.0(4) . . . . ?
C26A C25A C30A C29A 0.7(6) . . . . ?
B1A C25A C30A C29A 173.8(4) . . . . ?
C26A C27A C31A F19A -15.3(7) . . . . ?
C28A C27A C31A F19A 167.3(4) . . . . ?
C26A C27A C31A F20A 105.2(6) . . . . ?
C28A C27A C31A F20A -72.2(6) . . . . ?
C26A C27A C31A F21A -136.2(5) . . . . ?
C28A C27A C31A F21A 46.5(6) . . . . ?
C28A C29A C32A F23A 131.0(5) . . . . ?
C30A C29A C32A F23A -49.2(6) . . . . ?
C28A C29A C32A F22A 9.8(6) . . . . ?
C30A C29A C32A F22A -170.4(4) . . . . ?
C28A C29A C32A F24A -109.7(5) . . . . ?
C30A C29A C32A F24A 70.1(6) . . . . ?
C17B B1B C1B C6B 79.7(5) . . . . ?
C9B B1B C1B C6B -41.5(6) . . . . ?
C25B B1B C1B C6B -159.4(4) . . . . ?
C17B B1B C1B C2B -91.5(5) . . . . ?
C9B B1B C1B C2B 147.3(4) . . . . ?
C25B B1B C1B C2B 29.5(7) . . . . ?
C6B C1B C2B C3B 0.5(7) . . . . ?
B1B C1B C2B C3B 172.1(4) . . . . ?
C1B C2B C3B C4B 0.1(8) . . . . ?
C1B C2B C3B C7B 179.9(5) . . . . ?
C2B C3B C4B C5B -0.7(7) . . . . ?
C7B C3B C4B C5B 179.5(5) . . . . ?
C3B C4B C5B C6B 0.7(7) . . . . ?
C3B C4B C5B C8B -178.8(5) . . . . ?
C4B C5B C6B C1B -0.1(7) . . . . ?
C8B C5B C6B C1B 179.5(4) . . . . ?
C2B C1B C6B C5B -0.6(7) . . . . ?
B1B C1B C6B C5B -172.5(4) . . . . ?
C4B C3B C7B F2Y 132(2) . . . . ?
C2B C3B C7B F2Y -48(2) . . . . ?
C4B C3B C7B F1B -145.3(7) . . . . ?
C2B C3B C7B F1B 34.9(9) . . . . ?
C4B C3B C7B F3Y 5(2) . . . . ?
C2B C3B C7B F3Y -175(2) . . . . ?
C4B C3B C7B F3B -23.1(9) . . . . ?
C2B C3B C7B F3B 157.1(7) . . . . ?
C4B C3B C7B F2B 95.6(7) . . . . ?
C2B C3B C7B F2B -84.3(7) . . . . ?
C4B C3B C7B F1Y -107(2) . . . . ?
C2B C3B C7B F1Y 73(2) . . . . ?
C6B C5B C8B F4Y 153(2) . . . . ?
C4B C5B C8B F4Y -28(2) . . . . ?
C6B C5B C8B F6Y -66(2) . . . . ?
C4B C5B C8B F6Y 113(2) . . . . ?
C6B C5B C8B F5B 76.5(7) . . . . ?
C4B C5B C8B F5B -104.0(7) . . . . ?
C6B C5B C8B F6B -41.9(7) . . . . ?
C4B C5B C8B F6B 137.7(6) . . . . ?
C6B C5B C8B F4B -162.7(6) . . . . ?
C4B C5B C8B F4B 16.9(8) . . . . ?
C6B C5B C8B F5Y 41(2) . . . . ?
C4B C5B C8B F5Y -139.9(19) . . . . ?
C1B B1B C9B C10B -33.8(6) . . . . ?
C17B B1B C9B C10B -148.0(4) . . . . ?
C25B B1B C9B C10B 89.8(5) . . . . ?
C1B B1B C9B C14B 152.2(4) . . . . ?
C17B B1B C9B C14B 38.1(6) . . . . ?
C25B B1B C9B C14B -84.2(5) . . . . ?
C14B C9B C10B C11B -1.6(7) . . . . ?
B1B C9B C10B C11B -175.9(4) . . . . ?
C9B C10B C11B C12B 1.5(7) . . . . ?
C9B C10B C11B C15B -177.9(5) . . . . ?
C10B C11B C12B C13B -0.5(7) . . . . ?
C15B C11B C12B C13B 179.0(5) . . . . ?
C11B C12B C13B C14B -0.3(7) . . . . ?
C11B C12B C13B C16B 179.6(4) . . . . ?
C12B C13B C14B C9B 0.1(7) . . . . ?
C16B C13B C14B C9B -179.8(4) . . . . ?
C10B C9B C14B C13B 0.8(7) . . . . ?
B1B C9B C14B C13B 175.0(4) . . . . ?
C12B C11B C15B F8B -174.5(5) . . . . ?
C10B C11B C15B F8B 4.9(7) . . . . ?
C12B C11B C15B F7B 64.2(6) . . . . ?
C10B C11B C15B F7B -116.3(5) . . . . ?
C12B C11B C15B F9B -53.7(7) . . . . ?
C10B C11B C15B F9B 125.7(5) . . . . ?
C12B C13B C16B F11B -75.0(6) . . . . ?
C14B C13B C16B F11B 105.0(6) . . . . ?
C12B C13B C16B F12B 163.8(4) . . . . ?
C14B C13B C16B F12B -16.3(7) . . . . ?
C12B C13B C16B F10B 44.1(6) . . . . ?
C14B C13B C16B F10B -136.0(5) . . . . ?
C1B B1B C17B C22B 83.0(5) . . . . ?
C9B B1B C17B C22B -157.7(4) . . . . ?
C25B B1B C17B C22B -39.6(6) . . . . ?
C1B B1B C17B C18B -89.1(5) . . . . ?
C9B B1B C17B C18B 30.2(6) . . . . ?
C25B B1B C17B C18B 148.3(4) . . . . ?
C22B C17B C18B C19B 0.2(7) . . . . ?
B1B C17B C18B C19B 172.8(4) . . . . ?
C17B C18B C19B C20B 0.1(8) . . . . ?
C17B C18B C19B C23B -178.6(5) . . . . ?
C18B C19B C20B C21B 0.1(7) . . . . ?
C23B C19B C20B C21B 178.9(5) . . . . ?
C19B C20B C21B C22B -0.8(7) . . . . ?
C19B C20B C21B C24B -179.5(5) . . . . ?
C18B C17B C22B C21B -0.9(7) . . . . ?
B1B C17B C22B C21B -173.7(4) . . . . ?
C20B C21B C22B C17B 1.2(7) . . . . ?
C24B C21B C22B C17B 180.0(5) . . . . ?
C20B C19B C23B F13B -108.5(12) . . . . ?
C18B C19B C23B F13B 70.3(13) . . . . ?
C20B C19B C23B F15" 55.4(11) . . . . ?
C18B C19B C23B F15" -125.8(10) . . . . ?
C20B C19B C23B F14" -179.2(10) . . . . ?
C18B C19B C23B F14" -0.4(12) . . . . ?
C20B C19B C23B F15B 17.1(12) . . . . ?
C18B C19B C23B F15B -164.1(10) . . . . ?
C20B C19B C23B F14B 131.0(10) . . . . ?
C18B C19B C23B F14B -50.2(11) . . . . ?
C20B C19B C23B F13" -64.1(9) . . . . ?
C18B C19B C23B F13" 114.7(9) . . . . ?
C20B C21B C24B F16B -1.0(7) . . . . ?
C22B C21B C24B F16B -179.7(4) . . . . ?
C20B C21B C24B F17B -123.4(5) . . . . ?
C22B C21B C24B F17B 57.9(6) . . . . ?
C20B C21B C24B F18B 118.7(5) . . . . ?
C22B C21B C24B F18B -60.0(6) . . . . ?
C1B B1B C25B C30B 36.1(6) . . . . ?
C17B B1B C25B C30B 151.4(4) . . . . ?
C9B B1B C25B C30B -85.2(5) . . . . ?
C1B B1B C25B C26B -149.6(4) . . . . ?
C17B B1B C25B C26B -34.3(6) . . . . ?
C9B B1B C25B C26B 89.0(5) . . . . ?
C30B C25B C26B C27B -0.8(7) . . . . ?
B1B C25B C26B C27B -175.4(5) . . . . ?
C25B C26B C27B C28B 0.0(8) . . . . ?
C25B C26B C27B C31B -179.8(5) . . . . ?
C26B C27B C28B C29B 0.8(7) . . . . ?
C31B C27B C28B C29B -179.5(5) . . . . ?
C27B C28B C29B C30B -0.6(7) . . . . ?
C27B C28B C29B C32B -178.3(4) . . . . ?
C28B C29B C30B C25B -0.3(8) . . . . ?
C32B C29B C30B C25B 177.3(5) . . . . ?
C26B C25B C30B C29B 1.0(7) . . . . ?
B1B C25B C30B C29B 175.5(5) . . . . ?
C26B C27B C31B F19" 74.4(10) . . . . ?
C28B C27B C31B F19" -105.3(10) . . . . ?
C26B C27B C31B F21" -50.3(10) . . . . ?
C28B C27B C31B F21" 130.0(9) . . . . ?
C26B C27B C31B F21B -99.4(9) . . . . ?
C28B C27B C31B F21B 80.9(9) . . . . ?
C26B C27B C31B F20B 135.7(8) . . . . ?
C28B C27B C31B F20B -44.1(10) . . . . ?
C26B C27B C31B F20" -167.7(9) . . . . ?
C28B C27B C31B F20" 12.5(11) . . . . ?
C26B C27B C31B F19B 18.7(10) . . . . ?
C28B C27B C31B F19B -161.1(7) . . . . ?
C28B C29B C32B F24B -154.6(5) . . . . ?
C30B C29B C32B F24B 27.7(7) . . . . ?
C28B C29B C32B F23B 86.0(6) . . . . ?
C30B C29B C32B F23B -91.7(6) . . . . ?
C28B C29B C32B F22B -33.4(7) . . . . ?
C30B C29B C32B F22B 149.0(5) . . . . ?
C4C O1C C1C C2C -29.5(14) . . . . ?
Li1C O1C C1C C2C 144.5(9) . . . . ?
O1C C1C C2C C3C 35.8(14) . . . . ?
C1C C2C C3C C4C -30.9(16) . . . . ?
C1C O1C C4C C3C 10.0(15) . . . . ?
Li1C O1C C4C C3C -163.2(9) . . . . ?
C2C C3C C4C O1C 12.5(16) . . . . ?
C4C' O1C C1C' C2C' -1.4(16) . . . . ?
Li1C O1C C1C' C2C' 158.3(10) . . . . ?
O1C C1C' C2C' C3C' 19.0(17) . . . . ?
C1C' C2C' C3C' C4C' -28.6(18) . . . . ?
C2C' C3C' C4C' O1C 27.1(16) . . . . ?
C1C' O1C C4C' C3C' -16.5(16) . . . . ?
Li1C O1C C4C' C3C' -176.8(9) . . . . ?
C8C O2C C5C C6C 27(3) . . . . ?
Li1C O2C C5C C6C -176.9(14) . . . . ?
O2C C5C C6C C7C -48(3) . . . . ?
C5C C6C C7C C8C 50(2) . . . . ?
C5C O2C C8C C7C 6(3) . . . . ?
Li1C O2C C8C C7C -146.2(12) . . . . ?
C6C C7C C8C O2C -35(2) . . . . ?
C8C' O2C C5C' C6C' -49.4(16) . . . . ?
Li1C O2C C5C' C6C' 141.5(9) . . . . ?
O2C C5C' C6C' C7C' 38.8(19) . . . . ?
C5C' C6C' C7C' C8C' -14.8(19) . . . . ?
C5C' O2C C8C' C7C' 38.8(13) . . . . ?
Li1C O2C C8C' C7C' -152.8(9) . . . . ?
C6C' C7C' C8C' O2C -14.3(16) . . . . ?
C12C O3C C9C C10C 0.6(6) . . . . ?
Li1C O3C C9C C10C 172.7(5) . . . . ?
O3C C9C C10C C11C -22.9(5) . . . . ?
C9C C10C C11C C12C 35.4(5) . . . . ?
C9C O3C C12C C11C 22.3(6) . . . . ?
Li1C O3C C12C C11C -148.9(5) . . . . ?
C10C C11C C12C O3C -35.8(5) . . . . ?
C16C O4C C13C C14C -14.3(6) . . . . ?
Li1C O4C C13C C14C -176.0(5) . . . . ?
O4C C13C C14C C15C 31.8(6) . . . . ?
C13C C14C C15C C16C -36.8(6) . . . . ?
C13C O4C C16C C15C -9.4(6) . . . . ?
Li1C O4C C16C C15C 151.9(5) . . . . ?
C14C C15C C16C O4C 28.5(6) . . . . ?
C4D O1D C1D C2D -23.7(6) . . . . ?
Li1D O1D C1D C2D 133.7(5) . . . . ?
O1D C1D C2D C3D 37.3(6) . . . . ?
C1D C2D C3D C4D -36.7(6) . . . . ?
C1D O1D C4D C3D -0.2(6) . . . . ?
Li1D O1D C4D C3D -158.4(5) . . . . ?
C2D C3D C4D O1D 23.7(6) . . . . ?
C8D O2D C5D C6D -12.9(6) . . . . ?
Li1D O2D C5D C6D 144.8(5) . . . . ?
O2D C5D C6D C7D 31.7(6) . . . . ?
C5D C6D C7D C8D -37.8(6) . . . . ?
C5D O2D C8D C7D -10.9(6) . . . . ?
Li1D O2D C8D C7D -170.3(5) . . . . ?
C6D C7D C8D O2D 30.4(6) . . . . ?
C12D O3D C9D C10D 33.8(17) . . . . ?
Li1D O3D C9D C10D -139.5(8) . . . . ?
O3D C9D C10D C11D -53.0(16) . . . . ?
C9D C10D C11D C12D 50.4(18) . . . . ?
C9D O3D C12D C11D -1(2) . . . . ?
Li1D O3D C12D C11D 171.9(10) . . . . ?
C10D C11D C12D O3D -34(2) . . . . ?
C12' O3D C9D' C10' -18.3(15) . . . . ?
Li1D O3D C9D' C10' 175.8(7) . . . . ?
O3D C9D' C10' C11' 43.0(13) . . . . ?
C9D' C10' C11' C12' -51.7(16) . . . . ?
C9D' O3D C12' C11' -14.5(19) . . . . ?
Li1D O3D C12' C11' 150.7(9) . . . . ?
C10' C11' C12' O3D 42.6(18) . . . . ?
C16D O4D C13D C14D -40.5(6) . . . . ?
Li1D O4D C13D C14D 116.0(5) . . . . ?
O4D C13D C14D C15D 34.9(6) . . . . ?
C13D C14D C15D C16D -16.2(6) . . . . ?
C13D O4D C16D C15D 29.9(6) . . . . ?
Li1D O4D C16D C15D -127.9(5) . . . . ?
C14D C15D C16D O4D -7.6(6) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.078


# start Validation Reply Form
_vrf_PLAT029_mo_MV199_05         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.876 Note  
RESPONSE: The sample crystallized always as a multicomponent crystal. The
measured sample was formed by two crystals with a ratio of 51:49. No more
reflections could be collected.
;
# end Validation Reply Form


# start Validation Reply Form
_vrf_PLAT911_mo_MV199_05         
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.594       2218 Report
RESPONSE: The sample crystallized as a multicomponent crystal. It was not
possible to collect the complete dataset due to the interferences with other
crystals. No better crystals could be measured.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_mo_MV195_05
_database_code_depnum_ccdc_archive 'CCDC 1546300'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 B0.50 F12 Na0.50 O3'
_chemical_formula_weight         659.42
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.9001(8)
_cell_length_b                   18.5829(8)
_cell_length_c                   35.8142(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.5574(14)
_cell_angle_gamma                90
_cell_volume                     11912.5(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             5408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            19343
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.137
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_full        25.064
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19343
_reflns_number_gt                14906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²+24.1529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19343
_refine_ls_number_parameters     975
_refine_ls_number_restraints     608
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.74818(19) 0.50657(19) 0.62270(10) 0.0187(8) Uani 1 1 d . . . . .
C1 C 0.73276(19) 0.45018(17) 0.65692(9) 0.0216(7) Uani 1 1 d . . . . .
C2 C 0.66302(19) 0.41806(18) 0.66148(10) 0.0240(7) Uani 1 1 d . . . . .
H2 H 0.6223 0.4338 0.6464 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6510(2) 0.36365(19) 0.68747(10) 0.0273(8) Uani 1 1 d . . . . .
C4 C 0.7092(2) 0.33856(19) 0.71008(10) 0.0279(8) Uani 1 1 d . . . . .
H4 H 0.7011 0.3018 0.7280 0.034 Uiso 1 1 calc R U . . .
C5 C 0.77902(19) 0.36884(18) 0.70553(10) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.79033(18) 0.42406(18) 0.67964(10) 0.0224(7) Uani 1 1 d . . . . .
H6 H 0.8388 0.4444 0.6775 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5746(2) 0.3314(2) 0.69141(12) 0.0372(10) Uani 1 1 d . . . . .
C8 C 0.8443(2) 0.3422(2) 0.72790(11) 0.0305(9) Uani 1 1 d . . . . .
C9 C 0.81736(17) 0.56135(17) 0.63183(9) 0.0188(7) Uani 1 1 d . . . . .
C10 C 0.82728(18) 0.59126(18) 0.66724(9) 0.0221(7) Uani 1 1 d . . . . .
H10 H 0.7960 0.5755 0.6869 0.027 Uiso 1 1 calc R U . . .
C11 C 0.88098(18) 0.64309(19) 0.67493(10) 0.0254(7) Uani 1 1 d . . . . .
C12 C 0.92758(19) 0.66800(19) 0.64706(10) 0.0264(8) Uani 1 1 d . . . . .
H12 H 0.9650 0.7029 0.6523 0.032 Uiso 1 1 calc R U . . .
C13 C 0.91788(18) 0.64038(18) 0.61134(10) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.86420(18) 0.58813(18) 0.60397(10) 0.0219(7) Uani 1 1 d . . . . .
H14 H 0.8591 0.5700 0.5793 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8885(2) 0.6723(2) 0.71369(11) 0.0384(10) Uani 1 1 d D . . . .
C16 C 0.9633(2) 0.6686(2) 0.57977(12) 0.0323(9) Uani 1 1 d . . . . .
C17 C 0.76538(19) 0.45299(17) 0.58734(9) 0.0211(7) Uani 1 1 d . . . . .
C18 C 0.83592(19) 0.42387(18) 0.58163(10) 0.0233(7) Uani 1 1 d . . . . .
H18 H 0.8761 0.4390 0.5973 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8498(2) 0.37376(19) 0.55398(10) 0.0272(8) Uani 1 1 d . . . . .
C20 C 0.7924(2) 0.35032(19) 0.53045(10) 0.0293(8) Uani 1 1 d . . . . .
H20 H 0.8016 0.3164 0.5112 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7217(2) 0.37790(18) 0.53595(10) 0.0260(8) Uani 1 1 d . . . . .
C22 C 0.70827(19) 0.42834(17) 0.56383(10) 0.0226(7) Uani 1 1 d . . . . .
H22 H 0.6591 0.4464 0.5669 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9263(2) 0.3432(2) 0.54892(11) 0.0389(9) Uani 1 1 d D U . . .
C24 C 0.6580(2) 0.3509(2) 0.51276(11) 0.0313(9) Uani 1 1 d . . . . .
C25 C 0.67775(17) 0.56095(17) 0.61417(9) 0.0199(7) Uani 1 1 d . . . . .
C26 C 0.66879(19) 0.59322(18) 0.57907(10) 0.0248(7) Uani 1 1 d . . . . .
H26 H 0.7007 0.5787 0.5594 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6154(2) 0.6453(2) 0.57181(10) 0.0286(8) Uani 1 1 d . . . . .
C28 C 0.56752(19) 0.66809(19) 0.59981(11) 0.0301(8) Uani 1 1 d . . . . .
H28 H 0.5306 0.7037 0.5950 0.036 Uiso 1 1 calc R U . . .
C29 C 0.57524(19) 0.63749(19) 0.63485(10) 0.0258(8) Uani 1 1 d . . . . .
C30 C 0.62929(18) 0.58497(18) 0.64175(10) 0.0230(7) Uani 1 1 d . . . . .
H30 H 0.6332 0.5649 0.6661 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6087(2) 0.6791(2) 0.53401(12) 0.0431(10) Uani 1 1 d D U . . .
C32 C 0.5260(2) 0.6607(2) 0.66611(13) 0.0350(9) Uani 1 1 d . . . . .
F1 F 0.53978(14) 0.32370(16) 0.65863(8) 0.0578(8) Uani 1 1 d . U . . .
F2 F 0.53059(18) 0.3722(2) 0.71114(13) 0.1076(16) Uani 1 1 d . U . . .
F3 F 0.57616(15) 0.26561(17) 0.70543(9) 0.0697(10) Uani 1 1 d . U . . .
F4 F 0.82769(13) 0.28862(13) 0.75089(7) 0.0486(7) Uani 1 1 d . U . . .
F5 F 0.87593(15) 0.39432(14) 0.74846(8) 0.0524(7) Uani 1 1 d . U . . .
F6 F 0.89920(14) 0.31792(16) 0.70607(7) 0.0530(7) Uani 1 1 d . U . . .
F7 F 0.8217(4) 0.6900(6) 0.7274(4) 0.037(2) Uani 0.6 1 d D U P A 1
F8 F 0.9122(3) 0.6187(4) 0.7381(2) 0.0506(17) Uani 0.6 1 d D U P A 1
F9 F 0.9336(4) 0.7263(4) 0.7186(2) 0.062(2) Uani 0.6 1 d D U P A 1
F7' F 0.8260(6) 0.6739(9) 0.7333(6) 0.040(4) Uani 0.4 1 d D U P A 2
F8' F 0.9401(5) 0.6405(6) 0.7329(3) 0.070(4) Uani 0.4 1 d D U P A 2
F9' F 0.9095(5) 0.7441(4) 0.7104(3) 0.040(2) Uani 0.4 1 d D U P A 2
F10 F 1.01750(16) 0.71264(18) 0.59024(8) 0.0684(9) Uani 1 1 d . U . . .
F11 F 0.9960(2) 0.61612(16) 0.56068(10) 0.0787(11) Uani 1 1 d . U . . .
F12 F 0.92282(16) 0.70433(19) 0.55528(8) 0.0689(10) Uani 1 1 d . U . . .
F13 F 0.9772(3) 0.3686(4) 0.57117(19) 0.0718(16) Uani 0.6 1 d D U P B 1
F14 F 0.9264(2) 0.2702(2) 0.55546(17) 0.0564(12) Uani 0.6 1 d D U P B 1
F15 F 0.9498(4) 0.3469(4) 0.51416(16) 0.0712(18) Uani 0.6 1 d D U P B 1
F14' F 0.9508(5) 0.3079(6) 0.5770(2) 0.079(2) Uani 0.4 1 d D U P B 2
F13' F 0.9771(4) 0.4023(4) 0.5481(3) 0.0633(19) Uani 0.4 1 d D U P B 2
F15' F 0.9384(6) 0.3144(5) 0.5165(2) 0.059(2) Uani 0.4 1 d D U P B 2
F16 F 0.67932(14) 0.33068(14) 0.47831(7) 0.0487(7) Uani 1 1 d . U . . .
F17 F 0.60424(13) 0.40043(13) 0.50761(7) 0.0438(6) Uani 1 1 d . U . . .
F18 F 0.62502(16) 0.29401(14) 0.52760(8) 0.0551(7) Uani 1 1 d . U . . .
F19 F 0.6597(3) 0.6617(3) 0.51127(13) 0.0651(14) Uani 0.65 1 d D U P C 1
F20 F 0.5411(2) 0.6643(3) 0.51842(12) 0.0602(11) Uani 0.65 1 d D U P C 1
F21 F 0.6060(3) 0.7520(2) 0.53683(13) 0.0499(11) Uani 0.65 1 d D U P C 1
F19' F 0.5990(7) 0.6273(5) 0.5073(2) 0.077(2) Uani 0.35 1 d D U P C 2
F20' F 0.5697(6) 0.7336(6) 0.5288(3) 0.084(3) Uani 0.35 1 d D U P C 2
F21' F 0.6808(4) 0.7009(6) 0.5219(3) 0.070(2) Uani 0.35 1 d D U P C 2
F22 F 0.48176(15) 0.71577(14) 0.65707(8) 0.0542(7) Uani 1 1 d . U . . .
F23 F 0.48094(16) 0.60756(15) 0.67722(10) 0.0674(9) Uani 1 1 d . U . . .
F24 F 0.56403(15) 0.68017(17) 0.69640(7) 0.0545(7) Uani 1 1 d . U . . .
Na1 Na 0.7419(3) 0.5011(3) 0.3666(6) 0.0227(17) Uani 0.82(7) 1 d . . P D 1
Na1' Na 0.747(2) 0.5018(13) 0.3778(16) 0.017(5) Uani 0.18(7) 1 d . U P D 2
O1A O 0.7848(5) 0.5162(4) 0.4301(2) 0.0532(14) Uani 0.8 1 d D U P D 1
C1A C 0.7704(4) 0.5749(4) 0.4562(2) 0.0618(17) Uani 0.8 1 d D U P D 1
H1A1 H 0.7166 0.5773 0.4622 0.074 Uiso 0.8 1 calc R U P D 1
H1A2 H 0.7859 0.6216 0.4455 0.074 Uiso 0.8 1 calc R U P D 1
C2A C 0.8167(4) 0.5578(4) 0.49129(17) 0.0664(16) Uani 0.8 1 d D U P D 1
H2A1 H 0.7869 0.5305 0.5097 0.080 Uiso 0.8 1 calc R U P D 1
H2A2 H 0.8358 0.6023 0.5032 0.080 Uiso 0.8 1 calc R U P D 1
C3A C 0.8808(4) 0.5118(4) 0.4759(2) 0.0625(15) Uani 0.8 1 d D U P D 1
H3A1 H 0.9020 0.4798 0.4954 0.075 Uiso 0.8 1 calc R U P D 1
H3A2 H 0.9212 0.5423 0.4658 0.075 Uiso 0.8 1 calc R U P D 1
C4A C 0.8418(4) 0.4683(4) 0.44479(18) 0.0571(15) Uani 0.8 1 d D U P D 1
H4A1 H 0.8777 0.4548 0.4251 0.069 Uiso 0.8 1 calc R U P D 1
H4A2 H 0.8191 0.4240 0.4550 0.069 Uiso 0.8 1 calc R U P D 1
O1A' O 0.793(2) 0.5267(16) 0.4341(7) 0.047(4) Uani 0.2 1 d D U P D 2
C1A' C 0.7894(14) 0.6003(13) 0.4494(6) 0.052(4) Uani 0.2 1 d D U P D 2
H1A3 H 0.7369 0.6140 0.4539 0.062 Uiso 0.2 1 calc R U P D 2
H1A4 H 0.8110 0.6349 0.4314 0.062 Uiso 0.2 1 calc R U P D 2
C2A' C 0.8340(13) 0.6017(11) 0.4861(5) 0.050(4) Uani 0.2 1 d D U P D 2
H2A3 H 0.8793 0.6317 0.4835 0.061 Uiso 0.2 1 calc R U P D 2
H2A4 H 0.8033 0.6215 0.5065 0.061 Uiso 0.2 1 calc R U P D 2
C3A' C 0.8551(15) 0.5238(11) 0.4942(5) 0.050(4) Uani 0.2 1 d D U P D 2
H3A3 H 0.8232 0.5039 0.5142 0.060 Uiso 0.2 1 calc R U P D 2
H3A4 H 0.9080 0.5206 0.5024 0.060 Uiso 0.2 1 calc R U P D 2
C4A' C 0.8430(18) 0.4824(12) 0.4577(6) 0.048(4) Uani 0.2 1 d D U P D 2
H4A3 H 0.8912 0.4745 0.4450 0.058 Uiso 0.2 1 calc R U P D 2
H4A4 H 0.8199 0.4350 0.4627 0.058 Uiso 0.2 1 calc R U P D 2
O1B O 0.7572(2) 0.3758(2) 0.36402(15) 0.0419(10) Uani 0.7 1 d D U P D 1
C1B C 0.6918(4) 0.3306(3) 0.3577(2) 0.0540(15) Uani 0.7 1 d D U P D 1
H1B1 H 0.6877 0.3162 0.3311 0.065 Uiso 0.7 1 calc R U P D 1
H1B2 H 0.6456 0.3559 0.3649 0.065 Uiso 0.7 1 calc R U P D 1
C2B C 0.7060(5) 0.2643(4) 0.3830(2) 0.0649(17) Uani 0.7 1 d D U P D 1
H2B1 H 0.6751 0.2671 0.4057 0.078 Uiso 0.7 1 calc R U P D 1
H2B2 H 0.6935 0.2193 0.3695 0.078 Uiso 0.7 1 calc R U P D 1
C3B C 0.7879(5) 0.2660(4) 0.3931(2) 0.0629(17) Uani 0.7 1 d D U P D 1
H3B1 H 0.8121 0.2197 0.3869 0.076 Uiso 0.7 1 calc R U P D 1
H3B2 H 0.7949 0.2754 0.4202 0.076 Uiso 0.7 1 calc R U P D 1
C4B C 0.8209(3) 0.3280(3) 0.3697(2) 0.0521(14) Uani 0.7 1 d D U P D 1
H4B1 H 0.8618 0.3527 0.3834 0.063 Uiso 0.7 1 calc R U P D 1
H4B2 H 0.8400 0.3101 0.3456 0.063 Uiso 0.7 1 calc R U P D 1
O1B' O 0.7475(5) 0.3816(4) 0.3875(3) 0.0342(19) Uani 0.3 1 d D U P D 2
C1B' C 0.6832(5) 0.3337(6) 0.3800(5) 0.041(2) Uani 0.3 1 d D U P D 2
H1B3 H 0.6480 0.3560 0.3620 0.049 Uiso 0.3 1 calc R U P D 2
H1B4 H 0.6562 0.3230 0.4034 0.049 Uiso 0.3 1 calc R U P D 2
C2B' C 0.7178(7) 0.2642(7) 0.3636(5) 0.051(3) Uani 0.3 1 d D U P D 2
H2B3 H 0.6935 0.2210 0.3741 0.061 Uiso 0.3 1 calc R U P D 2
H2B4 H 0.7117 0.2634 0.3361 0.061 Uiso 0.3 1 calc R U P D 2
C3B' C 0.8012(7) 0.2664(7) 0.3746(6) 0.057(3) Uani 0.3 1 d D U P D 2
H3B3 H 0.8142 0.2249 0.3907 0.068 Uiso 0.3 1 calc R U P D 2
H3B4 H 0.8328 0.2648 0.3520 0.068 Uiso 0.3 1 calc R U P D 2
C4B' C 0.8135(6) 0.3371(6) 0.3957(5) 0.048(2) Uani 0.3 1 d D U P D 2
H4B3 H 0.8181 0.3281 0.4229 0.057 Uiso 0.3 1 calc R U P D 2
H4B4 H 0.8595 0.3613 0.3871 0.057 Uiso 0.3 1 calc R U P D 2
O1C O 0.70566(19) 0.48782(18) 0.30363(10) 0.0510(9) Uani 1 1 d . . . . .
C1C C 0.7357(3) 0.4357(3) 0.27819(15) 0.0585(14) Uani 1 1 d . . . . .
H1C1 H 0.7608 0.3962 0.2920 0.070 Uiso 1 1 calc R U . . .
H1C2 H 0.7723 0.4585 0.2613 0.070 Uiso 1 1 calc R U . . .
C2C C 0.6700(2) 0.4078(2) 0.25655(13) 0.0459(11) Uani 1 1 d . . . . .
H2C1 H 0.6432 0.3700 0.2706 0.055 Uiso 1 1 calc R U . . .
H2C2 H 0.6852 0.3883 0.2320 0.055 Uiso 1 1 calc R U . . .
C3C C 0.6232(3) 0.4743(3) 0.25208(13) 0.0480(11) Uani 1 1 d . . . . .
H3C1 H 0.6387 0.5023 0.2299 0.058 Uiso 1 1 calc R U . . .
H3C2 H 0.5696 0.4620 0.2495 0.058 Uiso 1 1 calc R U . . .
C4C C 0.6378(3) 0.5157(2) 0.28736(14) 0.0425(10) Uani 1 1 d . . . . .
H4C1 H 0.6434 0.5676 0.2818 0.051 Uiso 1 1 calc R U . . .
H4C2 H 0.5958 0.5096 0.3048 0.051 Uiso 1 1 calc R U . . .
O1D O 0.72275(15) 0.62431(14) 0.35712(8) 0.0367(7) Uani 1 1 d . . . . .
C1D C 0.7575(3) 0.6584(2) 0.32604(13) 0.0437(10) Uani 1 1 d . . . . .
H1D1 H 0.7200 0.6702 0.3065 0.052 Uiso 1 1 calc R U . . .
H1D2 H 0.7958 0.6265 0.3151 0.052 Uiso 1 1 calc R U . . .
C2D C 0.7935(3) 0.7269(2) 0.34150(13) 0.0443(10) Uani 1 1 d . . . . .
H2D1 H 0.8480 0.7204 0.3451 0.053 Uiso 1 1 calc R U . . .
H2D2 H 0.7847 0.7681 0.3245 0.053 Uiso 1 1 calc R U . . .
C3D C 0.7547(2) 0.7383(2) 0.37883(13) 0.0436(11) Uani 1 1 d . . . . .
H3D1 H 0.7899 0.7307 0.4000 0.052 Uiso 1 1 calc R U . . .
H3D2 H 0.7337 0.7875 0.3805 0.052 Uiso 1 1 calc R U . . .
C4D C 0.6930(2) 0.6820(2) 0.37884(13) 0.0416(10) Uani 1 1 d . . . . .
H4D1 H 0.6821 0.6659 0.4046 0.050 Uiso 1 1 calc R U . . .
H4D2 H 0.6466 0.7011 0.3673 0.050 Uiso 1 1 calc R U . . .
O1E O 0.61728(17) 0.50211(15) 0.39227(10) 0.0433(8) Uani 1 1 d . . . . .
C1E C 0.5561(2) 0.5469(2) 0.38100(12) 0.0407(10) Uani 1 1 d . . . . .
H1E1 H 0.5182 0.5187 0.3669 0.049 Uiso 1 1 calc R U . . .
H1E2 H 0.5736 0.5869 0.3651 0.049 Uiso 1 1 calc R U . . .
C2E C 0.5241(3) 0.5751(3) 0.41688(14) 0.0549(12) Uani 1 1 d . . . . .
H2E1 H 0.5516 0.6182 0.4257 0.066 Uiso 1 1 calc R U . . .
H2E2 H 0.4706 0.5873 0.4139 0.066 Uiso 1 1 calc R U . . .
C3E C 0.5348(3) 0.5131(3) 0.44314(17) 0.0650(15) Uani 1 1 d . . . . .
H3E1 H 0.4885 0.4841 0.4448 0.078 Uiso 1 1 calc R U . . .
H3E2 H 0.5488 0.5303 0.4684 0.078 Uiso 1 1 calc R U . . .
C4E C 0.5979(3) 0.4689(3) 0.42613(15) 0.0548(13) Uani 1 1 d . . . . .
H4E1 H 0.6416 0.4678 0.4433 0.066 Uiso 1 1 calc R U . . .
H4E2 H 0.5812 0.4189 0.4216 0.066 Uiso 1 1 calc R U . . .
O1F O 0.87362(16) 0.50906(15) 0.35185(9) 0.0370(7) Uani 1 1 d . . . . .
C1F C 0.9122(3) 0.4817(3) 0.32016(15) 0.0473(11) Uani 1 1 d . . . . .
H1F1 H 0.8834 0.4917 0.2970 0.057 Uiso 1 1 calc R U . . .
H1F2 H 0.9189 0.4290 0.3224 0.057 Uiso 1 1 calc R U . . .
C2F C 0.9876(2) 0.5189(3) 0.31897(15) 0.0492(12) Uani 1 1 d . . . . .
H2F1 H 1.0029 0.5286 0.2930 0.059 Uiso 1 1 calc R U . . .
H2F2 H 1.0267 0.4898 0.3316 0.059 Uiso 1 1 calc R U . . .
C3F C 0.9728(2) 0.5884(3) 0.34004(13) 0.0446(11) Uani 1 1 d . . . . .
H3F1 H 1.0193 0.6084 0.3511 0.054 Uiso 1 1 calc R U . . .
H3F2 H 0.9492 0.6251 0.3237 0.054 Uiso 1 1 calc R U . . .
C4F C 0.9199(2) 0.5630(3) 0.36979(13) 0.0461(11) Uani 1 1 d . . . . .
H4F1 H 0.9479 0.5419 0.3911 0.055 Uiso 1 1 calc R U . . .
H4F2 H 0.8890 0.6033 0.3790 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C9 1.634(4) . ?
B1 C1 1.638(5) . ?
B1 C25 1.642(5) . ?
B1 C17 1.642(5) . ?
C1 C6 1.394(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 C7 1.502(5) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 C8 1.495(5) . ?
C6 H6 0.9500 . ?
C7 F2 1.306(5) . ?
C7 F3 1.322(5) . ?
C7 F1 1.331(5) . ?
C8 F4 1.328(4) . ?
C8 F5 1.338(5) . ?
C8 F6 1.340(5) . ?
C9 C10 1.395(5) . ?
C9 C14 1.401(5) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 C15 1.496(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 C16 1.494(5) . ?
C14 H14 0.9500 . ?
C15 F8' 1.289(8) . ?
C15 F9 1.299(7) . ?
C15 F7' 1.327(10) . ?
C15 F7 1.339(8) . ?
C15 F8 1.388(7) . ?
C15 F9' 1.392(8) . ?
C16 F12 1.313(5) . ?
C16 F10 1.320(5) . ?
C16 F11 1.330(5) . ?
C17 C18 1.391(5) . ?
C17 C22 1.395(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C23 1.496(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C24 1.491(5) . ?
C22 H22 0.9500 . ?
C23 F14' 1.275(7) . ?
C23 F13 1.294(6) . ?
C23 F15' 1.300(8) . ?
C23 F15 1.320(6) . ?
C23 F14 1.376(6) . ?
C23 F13' 1.427(7) . ?
C24 F18 1.325(5) . ?
C24 F17 1.344(4) . ?
C24 F16 1.348(5) . ?
C25 C30 1.394(5) . ?
C25 C26 1.401(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(5) . ?
C27 C31 1.497(6) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(5) . ?
C29 C32 1.495(5) . ?
C30 H30 0.9500 . ?
C31 F20' 1.243(8) . ?
C31 F19 1.271(6) . ?
C31 F20 1.357(5) . ?
C31 F21 1.359(6) . ?
C31 F19' 1.367(8) . ?
C31 F21' 1.424(8) . ?
C32 F24 1.325(5) . ?
C32 F22 1.332(5) . ?
C32 F23 1.338(5) . ?
Na1 O1D 2.339(6) . ?
Na1 O1B 2.348(7) . ?
Na1 O1C 2.35(2) . ?
Na1 O1A 2.41(2) . ?
Na1 O1E 2.421(9) . ?
Na1 O1F 2.426(7) . ?
Na1' O1A' 2.22(6) . ?
Na1' O1B' 2.26(3) . ?
Na1' O1E 2.39(3) . ?
Na1' O1D 2.43(3) . ?
Na1' O1F 2.45(2) . ?
Na1' O1C 2.76(6) . ?
O1A C4A 1.450(7) . ?
O1A C1A 1.462(8) . ?
C1A C2A 1.530(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.538(8) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.539(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
O1A' C1A' 1.474(12) . ?
O1A' C4A' 1.476(12) . ?
C1A' C2A' 1.530(12) . ?
C1A' H1A3 0.9900 . ?
C1A' H1A4 0.9900 . ?
C2A' C3A' 1.523(12) . ?
C2A' H2A3 0.9900 . ?
C2A' H2A4 0.9900 . ?
C3A' C4A' 1.533(12) . ?
C3A' H3A3 0.9900 . ?
C3A' H3A4 0.9900 . ?
C4A' H4A3 0.9900 . ?
C4A' H4A4 0.9900 . ?
O1B C1B 1.456(6) . ?
O1B C4B 1.457(6) . ?
C1B C2B 1.549(8) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.507(9) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.546(8) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O1B' C4B' 1.469(10) . ?
O1B' C1B' 1.477(10) . ?
C1B' C2B' 1.550(11) . ?
C1B' H1B3 0.9900 . ?
C1B' H1B4 0.9900 . ?
C2B' C3B' 1.542(11) . ?
C2B' H2B3 0.9900 . ?
C2B' H2B4 0.9900 . ?
C3B' C4B' 1.530(11) . ?
C3B' H3B3 0.9900 . ?
C3B' H3B4 0.9900 . ?
C4B' H4B3 0.9900 . ?
C4B' H4B4 0.9900 . ?
O1C C1C 1.438(5) . ?
O1C C4C 1.438(6) . ?
C1C C2C 1.495(6) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C C3C 1.501(6) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.500(6) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
O1D C1D 1.429(5) . ?
O1D C4D 1.430(5) . ?
C1D C2D 1.528(6) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.527(6) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.523(6) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
O1E C4E 1.407(6) . ?
O1E C1E 1.430(5) . ?
C1E C2E 1.506(6) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.498(7) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C4E 1.528(8) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
O1F C1F 1.428(6) . ?
O1F C4F 1.446(5) . ?
C1F C2F 1.518(6) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F C3F 1.521(7) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F C4F 1.509(6) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F1 0.9900 . ?
C4F H4F2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 B1 C1 112.4(3) . . ?
C9 B1 C25 103.5(3) . . ?
C1 B1 C25 113.5(3) . . ?
C9 B1 C17 112.6(3) . . ?
C1 B1 C17 102.9(3) . . ?
C25 B1 C17 112.3(3) . . ?
C6 C1 C2 116.1(3) . . ?
C6 C1 B1 122.0(3) . . ?
C2 C1 B1 121.3(3) . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 C7 119.9(3) . . ?
C4 C3 C7 119.2(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 C8 120.4(3) . . ?
C6 C5 C8 118.7(3) . . ?
C1 C6 C5 122.1(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
F2 C7 F3 110.0(4) . . ?
F2 C7 F1 105.1(4) . . ?
F3 C7 F1 104.1(4) . . ?
F2 C7 C3 111.9(4) . . ?
F3 C7 C3 112.9(3) . . ?
F1 C7 C3 112.3(3) . . ?
F4 C8 F5 107.3(3) . . ?
F4 C8 F6 106.2(3) . . ?
F5 C8 F6 104.9(3) . . ?
F4 C8 C5 113.7(3) . . ?
F5 C8 C5 112.3(3) . . ?
F6 C8 C5 111.9(3) . . ?
C10 C9 C14 115.7(3) . . ?
C10 C9 B1 121.3(3) . . ?
C14 C9 B1 122.5(3) . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 C15 119.8(3) . . ?
C10 C11 C15 119.5(3) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 C16 120.2(3) . . ?
C14 C13 C16 118.8(3) . . ?
C13 C14 C9 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
F8' C15 F7' 109.4(9) . . ?
F9 C15 F7 108.5(7) . . ?
F9 C15 F8 106.5(5) . . ?
F7 C15 F8 102.4(6) . . ?
F8' C15 F9' 107.0(6) . . ?
F7' C15 F9' 104.6(8) . . ?
F8' C15 C11 112.8(6) . . ?
F9 C15 C11 117.1(4) . . ?
F7' C15 C11 115.4(10) . . ?
F7 C15 C11 110.9(7) . . ?
F8 C15 C11 110.4(4) . . ?
F9' C15 C11 107.0(5) . . ?
F12 C16 F10 106.0(3) . . ?
F12 C16 F11 105.7(4) . . ?
F10 C16 F11 106.0(3) . . ?
F12 C16 C13 112.4(3) . . ?
F10 C16 C13 114.0(3) . . ?
F11 C16 C13 112.1(3) . . ?
C18 C17 C22 116.4(3) . . ?
C18 C17 B1 121.8(3) . . ?
C22 C17 B1 121.5(3) . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 C23 120.9(3) . . ?
C20 C19 C23 118.6(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 C24 119.5(3) . . ?
C22 C21 C24 119.3(3) . . ?
C21 C22 C17 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
F14' C23 F15' 115.7(6) . . ?
F13 C23 F15 109.4(5) . . ?
F13 C23 F14 104.8(5) . . ?
F15 C23 F14 102.2(4) . . ?
F14' C23 F13' 101.4(6) . . ?
F15' C23 F13' 100.9(6) . . ?
F14' C23 C19 114.1(5) . . ?
F13 C23 C19 115.3(4) . . ?
F15' C23 C19 115.2(6) . . ?
F15 C23 C19 113.3(5) . . ?
F14 C23 C19 110.7(3) . . ?
F13' C23 C19 107.1(4) . . ?
F18 C24 F17 106.2(3) . . ?
F18 C24 F16 106.0(3) . . ?
F17 C24 F16 105.9(3) . . ?
F18 C24 C21 112.8(3) . . ?
F17 C24 C21 112.9(3) . . ?
F16 C24 C21 112.5(3) . . ?
C30 C25 C26 115.6(3) . . ?
C30 C25 B1 123.2(3) . . ?
C26 C25 B1 120.8(3) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 C31 120.9(3) . . ?
C28 C27 C31 118.6(3) . . ?
C29 C28 C27 118.1(3) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 C32 120.4(3) . . ?
C30 C29 C32 118.8(3) . . ?
C25 C30 C29 122.3(3) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
F19 C31 F20 109.2(5) . . ?
F19 C31 F21 109.2(5) . . ?
F20 C31 F21 101.5(4) . . ?
F20' C31 F19' 113.6(7) . . ?
F20' C31 F21' 103.4(7) . . ?
F19' C31 F21' 95.5(6) . . ?
F20' C31 C27 121.2(6) . . ?
F19 C31 C27 114.9(4) . . ?
F20 C31 C27 110.5(4) . . ?
F21 C31 C27 110.8(4) . . ?
F19' C31 C27 110.2(5) . . ?
F21' C31 C27 109.3(5) . . ?
F24 C32 F22 106.8(3) . . ?
F24 C32 F23 105.3(4) . . ?
F22 C32 F23 106.2(3) . . ?
F24 C32 C29 113.0(3) . . ?
F22 C32 C29 113.1(4) . . ?
F23 C32 C29 111.8(3) . . ?
O1D Na1 O1B 169.2(10) . . ?
O1D Na1 O1C 85.7(5) . . ?
O1B Na1 O1C 83.6(5) . . ?
O1D Na1 O1A 93.9(5) . . ?
O1B Na1 O1A 96.7(6) . . ?
O1C Na1 O1A 177.3(4) . . ?
O1D Na1 O1E 85.0(2) . . ?
O1B Na1 O1E 97.5(3) . . ?
O1C Na1 O1E 96.8(4) . . ?
O1A Na1 O1E 85.9(7) . . ?
O1D Na1 O1F 92.9(2) . . ?
O1B Na1 O1F 86.4(2) . . ?
O1C Na1 O1F 93.3(6) . . ?
O1A Na1 O1F 84.1(5) . . ?
O1E Na1 O1F 169.6(9) . . ?
O1A' Na1' O1B' 94(2) . . ?
O1A' Na1' O1E 98.7(18) . . ?
O1B' Na1' O1E 88.1(9) . . ?
O1A' Na1' O1D 98.4(15) . . ?
O1B' Na1' O1D 166(3) . . ?
O1E Na1' O1D 83.6(11) . . ?
O1A' Na1' O1F 90(2) . . ?
O1B' Na1' O1F 96.6(10) . . ?
O1E Na1' O1F 170(3) . . ?
O1D Na1' O1F 89.9(9) . . ?
O1A' Na1' O1C 170.9(16) . . ?
O1B' Na1' O1C 93.2(15) . . ?
O1E Na1' O1C 87.3(18) . . ?
O1D Na1' O1C 75.5(16) . . ?
O1F Na1' O1C 83.3(13) . . ?
C4A O1A C1A 110.6(5) . . ?
C4A O1A Na1 119.2(5) . . ?
C1A O1A Na1 129.5(5) . . ?
O1A C1A C2A 105.9(5) . . ?
O1A C1A H1A1 110.6 . . ?
C2A C1A H1A1 110.6 . . ?
O1A C1A H1A2 110.6 . . ?
C2A C1A H1A2 110.6 . . ?
H1A1 C1A H1A2 108.7 . . ?
C1A C2A C3A 102.8(5) . . ?
C1A C2A H2A1 111.2 . . ?
C3A C2A H2A1 111.2 . . ?
C1A C2A H2A2 111.2 . . ?
C3A C2A H2A2 111.2 . . ?
H2A1 C2A H2A2 109.1 . . ?
C2A C3A C4A 102.5(5) . . ?
C2A C3A H3A1 111.3 . . ?
C4A C3A H3A1 111.3 . . ?
C2A C3A H3A2 111.3 . . ?
C4A C3A H3A2 111.3 . . ?
H3A1 C3A H3A2 109.2 . . ?
O1A C4A C3A 104.7(5) . . ?
O1A C4A H4A1 110.8 . . ?
C3A C4A H4A1 110.8 . . ?
O1A C4A H4A2 110.8 . . ?
C3A C4A H4A2 110.8 . . ?
H4A1 C4A H4A2 108.9 . . ?
C1A' O1A' C4A' 109.5(8) . . ?
C1A' O1A' Na1' 121.0(16) . . ?
C4A' O1A' Na1' 128.2(15) . . ?
O1A' C1A' C2A' 108.1(7) . . ?
O1A' C1A' H1A3 110.1 . . ?
C2A' C1A' H1A3 110.1 . . ?
O1A' C1A' H1A4 110.1 . . ?
C2A' C1A' H1A4 110.1 . . ?
H1A3 C1A' H1A4 108.4 . . ?
C3A' C2A' C1A' 106.0(7) . . ?
C3A' C2A' H2A3 110.5 . . ?
C1A' C2A' H2A3 110.5 . . ?
C3A' C2A' H2A4 110.5 . . ?
C1A' C2A' H2A4 110.5 . . ?
H2A3 C2A' H2A4 108.7 . . ?
C2A' C3A' C4A' 106.3(8) . . ?
C2A' C3A' H3A3 110.5 . . ?
C4A' C3A' H3A3 110.5 . . ?
C2A' C3A' H3A4 110.5 . . ?
C4A' C3A' H3A4 110.5 . . ?
H3A3 C3A' H3A4 108.7 . . ?
O1A' C4A' C3A' 106.8(8) . . ?
O1A' C4A' H4A3 110.4 . . ?
C3A' C4A' H4A3 110.4 . . ?
O1A' C4A' H4A4 110.4 . . ?
C3A' C4A' H4A4 110.4 . . ?
H4A3 C4A' H4A4 108.6 . . ?
C1B O1B C4B 107.2(4) . . ?
C1B O1B Na1 119.0(4) . . ?
C4B O1B Na1 133.7(4) . . ?
O1B C1B C2B 103.9(5) . . ?
O1B C1B H1B1 111.0 . . ?
C2B C1B H1B1 111.0 . . ?
O1B C1B H1B2 111.0 . . ?
C2B C1B H1B2 111.0 . . ?
H1B1 C1B H1B2 109.0 . . ?
C3B C2B C1B 106.1(5) . . ?
C3B C2B H2B1 110.5 . . ?
C1B C2B H2B1 110.5 . . ?
C3B C2B H2B2 110.5 . . ?
C1B C2B H2B2 110.5 . . ?
H2B1 C2B H2B2 108.7 . . ?
C2B C3B C4B 105.1(5) . . ?
C2B C3B H3B1 110.7 . . ?
C4B C3B H3B1 110.7 . . ?
C2B C3B H3B2 110.7 . . ?
C4B C3B H3B2 110.7 . . ?
H3B1 C3B H3B2 108.8 . . ?
O1B C4B C3B 103.1(5) . . ?
O1B C4B H4B1 111.1 . . ?
C3B C4B H4B1 111.1 . . ?
O1B C4B H4B2 111.1 . . ?
C3B C4B H4B2 111.1 . . ?
H4B1 C4B H4B2 109.1 . . ?
C4B' O1B' C1B' 108.7(7) . . ?
C4B' O1B' Na1' 125.8(13) . . ?
C1B' O1B' Na1' 124.7(14) . . ?
O1B' C1B' C2B' 104.9(6) . . ?
O1B' C1B' H1B3 110.8 . . ?
C2B' C1B' H1B3 110.8 . . ?
O1B' C1B' H1B4 110.8 . . ?
C2B' C1B' H1B4 110.8 . . ?
H1B3 C1B' H1B4 108.8 . . ?
C3B' C2B' C1B' 105.7(6) . . ?
C3B' C2B' H2B3 110.6 . . ?
C1B' C2B' H2B3 110.6 . . ?
C3B' C2B' H2B4 110.6 . . ?
C1B' C2B' H2B4 110.6 . . ?
H2B3 C2B' H2B4 108.7 . . ?
C4B' C3B' C2B' 106.4(6) . . ?
C4B' C3B' H3B3 110.4 . . ?
C2B' C3B' H3B3 110.4 . . ?
C4B' C3B' H3B4 110.4 . . ?
C2B' C3B' H3B4 110.4 . . ?
H3B3 C3B' H3B4 108.6 . . ?
O1B' C4B' C3B' 105.8(7) . . ?
O1B' C4B' H4B3 110.6 . . ?
C3B' C4B' H4B3 110.6 . . ?
O1B' C4B' H4B4 110.6 . . ?
C3B' C4B' H4B4 110.6 . . ?
H4B3 C4B' H4B4 108.7 . . ?
C1C O1C C4C 107.8(3) . . ?
C1C O1C Na1 125.2(3) . . ?
C4C O1C Na1 125.0(3) . . ?
C1C O1C Na1' 124.9(6) . . ?
C4C O1C Na1' 125.1(6) . . ?
O1C C1C C2C 105.4(4) . . ?
O1C C1C H1C1 110.7 . . ?
C2C C1C H1C1 110.7 . . ?
O1C C1C H1C2 110.7 . . ?
C2C C1C H1C2 110.7 . . ?
H1C1 C1C H1C2 108.8 . . ?
C1C C2C C3C 101.8(4) . . ?
C1C C2C H2C1 111.4 . . ?
C3C C2C H2C1 111.4 . . ?
C1C C2C H2C2 111.4 . . ?
C3C C2C H2C2 111.4 . . ?
H2C1 C2C H2C2 109.3 . . ?
C4C C3C C2C 103.9(4) . . ?
C4C C3C H3C1 111.0 . . ?
C2C C3C H3C1 111.0 . . ?
C4C C3C H3C2 111.0 . . ?
C2C C3C H3C2 111.0 . . ?
H3C1 C3C H3C2 109.0 . . ?
O1C C4C C3C 107.2(3) . . ?
O1C C4C H4C1 110.3 . . ?
C3C C4C H4C1 110.3 . . ?
O1C C4C H4C2 110.3 . . ?
C3C C4C H4C2 110.3 . . ?
H4C1 C4C H4C2 108.5 . . ?
C1D O1D C4D 105.0(3) . . ?
C1D O1D Na1 118.9(5) . . ?
C4D O1D Na1 135.2(5) . . ?
C1D O1D Na1' 124.9(8) . . ?
C4D O1D Na1' 127.1(11) . . ?
O1D C1D C2D 105.8(3) . . ?
O1D C1D H1D1 110.6 . . ?
C2D C1D H1D1 110.6 . . ?
O1D C1D H1D2 110.6 . . ?
C2D C1D H1D2 110.6 . . ?
H1D1 C1D H1D2 108.7 . . ?
C3D C2D C1D 103.9(3) . . ?
C3D C2D H2D1 111.0 . . ?
C1D C2D H2D1 111.0 . . ?
C3D C2D H2D2 111.0 . . ?
C1D C2D H2D2 111.0 . . ?
H2D1 C2D H2D2 109.0 . . ?
C4D C3D C2D 103.9(3) . . ?
C4D C3D H3D1 111.0 . . ?
C2D C3D H3D1 111.0 . . ?
C4D C3D H3D2 111.0 . . ?
C2D C3D H3D2 111.0 . . ?
H3D1 C3D H3D2 109.0 . . ?
O1D C4D C3D 104.0(3) . . ?
O1D C4D H4D1 111.0 . . ?
C3D C4D H4D1 111.0 . . ?
O1D C4D H4D2 111.0 . . ?
C3D C4D H4D2 111.0 . . ?
H4D1 C4D H4D2 109.0 . . ?
C4E O1E C1E 107.7(3) . . ?
C4E O1E Na1' 115.8(14) . . ?
C1E O1E Na1' 133.2(11) . . ?
C4E O1E Na1 124.0(5) . . ?
C1E O1E Na1 127.1(4) . . ?
O1E C1E C2E 104.9(4) . . ?
O1E C1E H1E1 110.8 . . ?
C2E C1E H1E1 110.8 . . ?
O1E C1E H1E2 110.8 . . ?
C2E C1E H1E2 110.8 . . ?
H1E1 C1E H1E2 108.8 . . ?
C3E C2E C1E 102.8(4) . . ?
C3E C2E H2E1 111.2 . . ?
C1E C2E H2E1 111.2 . . ?
C3E C2E H2E2 111.2 . . ?
C1E C2E H2E2 111.2 . . ?
H2E1 C2E H2E2 109.1 . . ?
C2E C3E C4E 104.6(4) . . ?
C2E C3E H3E1 110.8 . . ?
C4E C3E H3E1 110.8 . . ?
C2E C3E H3E2 110.8 . . ?
C4E C3E H3E2 110.8 . . ?
H3E1 C3E H3E2 108.9 . . ?
O1E C4E C3E 107.3(4) . . ?
O1E C4E H4E1 110.3 . . ?
C3E C4E H4E1 110.3 . . ?
O1E C4E H4E2 110.3 . . ?
C3E C4E H4E2 110.3 . . ?
H4E1 C4E H4E2 108.5 . . ?
C1F O1F C4F 108.7(3) . . ?
C1F O1F Na1 129.1(5) . . ?
C4F O1F Na1 119.9(4) . . ?
C1F O1F Na1' 137.3(12) . . ?
C4F O1F Na1' 113.3(11) . . ?
O1F C1F C2F 107.3(4) . . ?
O1F C1F H1F1 110.3 . . ?
C2F C1F H1F1 110.3 . . ?
O1F C1F H1F2 110.3 . . ?
C2F C1F H1F2 110.3 . . ?
H1F1 C1F H1F2 108.5 . . ?
C1F C2F C3F 102.4(4) . . ?
C1F C2F H2F1 111.3 . . ?
C3F C2F H2F1 111.3 . . ?
C1F C2F H2F2 111.3 . . ?
C3F C2F H2F2 111.3 . . ?
H2F1 C2F H2F2 109.2 . . ?
C4F C3F C2F 101.4(4) . . ?
C4F C3F H3F1 111.5 . . ?
C2F C3F H3F1 111.5 . . ?
C4F C3F H3F2 111.5 . . ?
C2F C3F H3F2 111.5 . . ?
H3F1 C3F H3F2 109.3 . . ?
O1F C4F C3F 105.3(4) . . ?
O1F C4F H4F1 110.7 . . ?
C3F C4F H4F1 110.7 . . ?
O1F C4F H4F2 110.7 . . ?
C3F C4F H4F2 110.7 . . ?
H4F1 C4F H4F2 108.8 . . ?

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
C9 B1 C1 C6 -33.0(4) . . . . ?
C25 B1 C1 C6 -150.0(3) . . . . ?
C17 B1 C1 C6 88.4(3) . . . . ?
C9 B1 C1 C2 156.2(3) . . . . ?
C25 B1 C1 C2 39.2(4) . . . . ?
C17 B1 C1 C2 -82.4(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
B1 C1 C2 C3 172.1(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C7 179.5(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C7 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C5 C8 -177.6(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
B1 C1 C6 C5 -171.3(3) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C8 C5 C6 C1 177.9(3) . . . . ?
C2 C3 C7 F2 -79.3(5) . . . . ?
C4 C3 C7 F2 100.6(5) . . . . ?
C2 C3 C7 F3 155.9(4) . . . . ?
C4 C3 C7 F3 -24.2(5) . . . . ?
C2 C3 C7 F1 38.6(5) . . . . ?
C4 C3 C7 F1 -141.5(4) . . . . ?
C4 C5 C8 F4 0.7(5) . . . . ?
C6 C5 C8 F4 -178.4(3) . . . . ?
C4 C5 C8 F5 -121.4(4) . . . . ?
C6 C5 C8 F5 59.5(5) . . . . ?
C4 C5 C8 F6 121.0(4) . . . . ?
C6 C5 C8 F6 -58.1(5) . . . . ?
C1 B1 C9 C10 -40.2(4) . . . . ?
C25 B1 C9 C10 82.6(3) . . . . ?
C17 B1 C9 C10 -155.9(3) . . . . ?
C1 B1 C9 C14 148.0(3) . . . . ?
C25 B1 C9 C14 -89.1(3) . . . . ?
C17 B1 C9 C14 32.3(4) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
B1 C9 C10 C11 -173.7(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C15 -179.6(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C15 C11 C12 C13 -178.9(3) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C11 C12 C13 C16 176.2(3) . . . . ?
C12 C13 C14 C9 0.4(5) . . . . ?
C16 C13 C14 C9 -177.2(3) . . . . ?
C10 C9 C14 C13 0.9(5) . . . . ?
B1 C9 C14 C13 173.2(3) . . . . ?
C12 C11 C15 F8' -83.7(7) . . . . ?
C10 C11 C15 F8' 96.3(7) . . . . ?
C12 C11 C15 F9 7.6(7) . . . . ?
C10 C11 C15 F9 -172.4(5) . . . . ?
C12 C11 C15 F7' 149.6(8) . . . . ?
C10 C11 C15 F7' -30.4(9) . . . . ?
C12 C11 C15 F7 132.8(6) . . . . ?
C10 C11 C15 F7 -47.2(7) . . . . ?
C12 C11 C15 F8 -114.5(4) . . . . ?
C10 C11 C15 F8 65.5(5) . . . . ?
C12 C11 C15 F9' 33.7(6) . . . . ?
C10 C11 C15 F9' -146.3(5) . . . . ?
C12 C13 C16 F12 -112.1(4) . . . . ?
C14 C13 C16 F12 65.6(5) . . . . ?
C12 C13 C16 F10 8.6(5) . . . . ?
C14 C13 C16 F10 -173.7(3) . . . . ?
C12 C13 C16 F11 129.0(4) . . . . ?
C14 C13 C16 F11 -53.3(5) . . . . ?
C9 B1 C17 C18 38.0(4) . . . . ?
C1 B1 C17 C18 -83.3(4) . . . . ?
C25 B1 C17 C18 154.3(3) . . . . ?
C9 B1 C17 C22 -148.9(3) . . . . ?
C1 B1 C17 C22 89.8(3) . . . . ?
C25 B1 C17 C22 -32.6(4) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
B1 C17 C18 C19 174.1(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 C23 -179.5(3) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C23 C19 C20 C21 178.7(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C19 C20 C21 C24 -176.4(3) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C24 C21 C22 C17 177.2(3) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
B1 C17 C22 C21 -174.1(3) . . . . ?
C18 C19 C23 F14' 62.3(8) . . . . ?
C20 C19 C23 F14' -117.3(7) . . . . ?
C18 C19 C23 F13 -2.0(7) . . . . ?
C20 C19 C23 F13 178.5(5) . . . . ?
C18 C19 C23 F15' -160.4(6) . . . . ?
C20 C19 C23 F15' 20.1(7) . . . . ?
C18 C19 C23 F15 -129.2(5) . . . . ?
C20 C19 C23 F15 51.3(6) . . . . ?
C18 C19 C23 F14 116.7(4) . . . . ?
C20 C19 C23 F14 -62.9(5) . . . . ?
C18 C19 C23 F13' -49.1(6) . . . . ?
C20 C19 C23 F13' 131.4(5) . . . . ?
C20 C21 C24 F18 88.8(4) . . . . ?
C22 C21 C24 F18 -88.5(4) . . . . ?
C20 C21 C24 F17 -150.7(3) . . . . ?
C22 C21 C24 F17 31.9(5) . . . . ?
C20 C21 C24 F16 -31.0(5) . . . . ?
C22 C21 C24 F16 151.7(3) . . . . ?
C9 B1 C25 C30 -90.5(3) . . . . ?
C1 B1 C25 C30 31.6(4) . . . . ?
C17 B1 C25 C30 147.8(3) . . . . ?
C9 B1 C25 C26 81.3(3) . . . . ?
C1 B1 C25 C26 -156.5(3) . . . . ?
C17 B1 C25 C26 -40.4(4) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
B1 C25 C26 C27 -172.7(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C27 C31 179.0(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C31 C27 C28 C29 -178.7(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C27 C28 C29 C32 179.1(3) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
B1 C25 C30 C29 172.4(3) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C32 C29 C30 C25 -179.4(3) . . . . ?
C26 C27 C31 F20' -168.2(8) . . . . ?
C28 C27 C31 F20' 10.7(9) . . . . ?
C26 C27 C31 F19 -6.8(7) . . . . ?
C28 C27 C31 F19 172.2(5) . . . . ?
C26 C27 C31 F20 117.2(4) . . . . ?
C28 C27 C31 F20 -63.8(5) . . . . ?
C26 C27 C31 F21 -131.0(4) . . . . ?
C28 C27 C31 F21 47.9(5) . . . . ?
C26 C27 C31 F19' 55.5(7) . . . . ?
C28 C27 C31 F19' -125.5(6) . . . . ?
C26 C27 C31 F21' -48.2(7) . . . . ?
C28 C27 C31 F21' 130.8(6) . . . . ?
C28 C29 C32 F24 -127.1(4) . . . . ?
C30 C29 C32 F24 52.4(5) . . . . ?
C28 C29 C32 F22 -5.6(5) . . . . ?
C30 C29 C32 F22 173.9(3) . . . . ?
C28 C29 C32 F23 114.3(4) . . . . ?
C30 C29 C32 F23 -66.2(5) . . . . ?
C4A O1A C1A C2A -5.6(10) . . . . ?
Na1 O1A C1A C2A -176.1(7) . . . . ?
O1A C1A C2A C3A 26.2(8) . . . . ?
C1A C2A C3A C4A -35.9(7) . . . . ?
C1A O1A C4A C3A -17.4(10) . . . . ?
Na1 O1A C4A C3A 154.1(6) . . . . ?
C2A C3A C4A O1A 33.1(8) . . . . ?
C4A' O1A' C1A' C2A' -5(4) . . . . ?
Na1' O1A' C1A' C2A' -173(2) . . . . ?
O1A' C1A' C2A' C3A' -7(3) . . . . ?
C1A' C2A' C3A' C4A' 16(3) . . . . ?
C1A' O1A' C4A' C3A' 15(4) . . . . ?
Na1' O1A' C4A' C3A' -178(3) . . . . ?
C2A' C3A' C4A' O1A' -19(3) . . . . ?
C4B O1B C1B C2B 34.9(8) . . . . ?
Na1 O1B C1B C2B -141.8(8) . . . . ?
O1B C1B C2B C3B -16.4(9) . . . . ?
C1B C2B C3B C4B -6.5(9) . . . . ?
C1B O1B C4B C3B -39.0(7) . . . . ?
Na1 O1B C4B C3B 137.0(9) . . . . ?
C2B C3B C4B O1B 27.1(8) . . . . ?
C4B' O1B' C1B' C2B' -29.3(15) . . . . ?
Na1' O1B' C1B' C2B' 140.8(17) . . . . ?
O1B' C1B' C2B' C3B' 18.4(18) . . . . ?
C1B' C2B' C3B' C4B' -2(2) . . . . ?
C1B' O1B' C4B' C3B' 28.4(16) . . . . ?
Na1' O1B' C4B' C3B' -142(2) . . . . ?
C2B' C3B' C4B' O1B' -16(2) . . . . ?
C4C O1C C1C C2C -26.4(5) . . . . ?
Na1 O1C C1C C2C 138.3(4) . . . . ?
Na1' O1C C1C C2C 137.5(7) . . . . ?
O1C C1C C2C C3C 37.0(5) . . . . ?
C1C C2C C3C C4C -33.4(5) . . . . ?
C1C O1C C4C C3C 4.6(5) . . . . ?
Na1 O1C C4C C3C -160.1(4) . . . . ?
Na1' O1C C4C C3C -159.2(7) . . . . ?
C2C C3C C4C O1C 18.6(5) . . . . ?
C4D O1D C1D C2D 37.8(4) . . . . ?
Na1 O1D C1D C2D -132.6(5) . . . . ?
Na1' O1D C1D C2D -123.8(16) . . . . ?
O1D C1D C2D C3D -17.5(5) . . . . ?
C1D C2D C3D C4D -7.7(5) . . . . ?
C1D O1D C4D C3D -42.6(4) . . . . ?
Na1 O1D C4D C3D 125.4(5) . . . . ?
Na1' O1D C4D C3D 118.4(14) . . . . ?
C2D C3D C4D O1D 30.3(4) . . . . ?
C4E O1E C1E C2E 34.3(5) . . . . ?
Na1' O1E C1E C2E -123.5(17) . . . . ?
Na1 O1E C1E C2E -133.5(6) . . . . ?
O1E C1E C2E C3E -34.8(5) . . . . ?
C1E C2E C3E C4E 22.6(6) . . . . ?
C1E O1E C4E C3E -19.5(5) . . . . ?
Na1' O1E C4E C3E 142.8(10) . . . . ?
Na1 O1E C4E C3E 148.8(5) . . . . ?
C2E C3E C4E O1E -2.9(6) . . . . ?
C4F O1F C1F C2F 1.8(5) . . . . ?
Na1 O1F C1F C2F 164.1(4) . . . . ?
Na1' O1F C1F C2F 171.0(15) . . . . ?
O1F C1F C2F C3F -24.5(5) . . . . ?
C1F C2F C3F C4F 36.5(5) . . . . ?
C1F O1F C4F C3F 22.2(5) . . . . ?
Na1 O1F C4F C3F -142.1(5) . . . . ?
Na1' O1F C4F C3F -149.9(13) . . . . ?
C2F C3F C4F O1F -36.6(5) . . . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_mo_KBarf_0m
_database_code_depnum_ccdc_archive 'CCDC 1546293'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H13 B F24 K O0.50'
_chemical_formula_weight         911.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   13.5095(5)
_cell_length_b                   13.5095(5)
_cell_length_c                   9.2868(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1694.90(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      36.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.317
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            21387
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         36.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4145
_reflns_number_gt                3615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+1.0073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4145
_refine_ls_number_parameters     195
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2500 0.7500 0.5000 0.0113(3) Uani 1 4 d S T P . .
C1 C 0.17924(7) 0.81784(7) 0.39616(11) 0.01158(16) Uani 1 1 d . . . . .
C2 C 0.12896(8) 0.77367(8) 0.28038(11) 0.01463(17) Uani 1 1 d . . . . .
H2 H 0.1386 0.7051 0.2621 0.018 Uiso 1 1 calc R U . . .
C3 C 0.06544(8) 0.82710(9) 0.19157(12) 0.01705(19) Uani 1 1 d D . . . .
C4 C 0.04943(8) 0.92777(9) 0.21352(13) 0.01711(19) Uani 1 1 d . . . . .
H4 H 0.0056 0.9642 0.1537 0.021 Uiso 1 1 calc R U . . .
C5 C 0.09978(8) 0.97310(8) 0.32592(12) 0.01461(18) Uani 1 1 d D . . . .
C6 C 0.16351(7) 0.91948(7) 0.41482(11) 0.01300(16) Uani 1 1 d . . . . .
H6 H 0.1972 0.9529 0.4903 0.016 Uiso 1 1 calc R U . . .
C7 C 0.01812(11) 0.77657(11) 0.06631(16) 0.0265(3) Uani 1 1 d D . . . .
C8 C 0.08977(9) 1.08246(8) 0.34566(14) 0.0196(2) Uani 1 1 d D . . . .
F1 F 0.08212(13) 0.77141(15) -0.04890(17) 0.0371(4) Uani 0.75 1 d D U P A 1
F2 F -0.0080(2) 0.68509(17) 0.0911(3) 0.0539(9) Uani 0.75 1 d D U P A 1
F3 F -0.05806(13) 0.82735(14) 0.0107(2) 0.0407(4) Uani 0.75 1 d D U P A 1
F1' F 0.0447(6) 0.8017(6) -0.0585(5) 0.0556(15) Uani 0.25 1 d D U P A 2
F2' F 0.0208(6) 0.6771(4) 0.0768(9) 0.0380(16) Uani 0.25 1 d D U P A 2
F3' F -0.0840(3) 0.7930(5) 0.0698(7) 0.0487(12) Uani 0.25 1 d D U P A 2
F4 F 0.15789(18) 1.1329(2) 0.2690(3) 0.0287(5) Uani 0.75 1 d D U P B 1
F5 F 0.00161(18) 1.1169(3) 0.3026(4) 0.0285(6) Uani 0.75 1 d D U P B 1
F6 F 0.10094(17) 1.1109(2) 0.4836(2) 0.0300(5) Uani 0.75 1 d D U P B 1
F4' F 0.1429(6) 1.1294(7) 0.2374(7) 0.0315(15) Uani 0.25 1 d D U P B 2
F5' F -0.0013(5) 1.1161(8) 0.3333(10) 0.0243(14) Uani 0.25 1 d D U P B 2
F6' F 0.1296(5) 1.1160(6) 0.4671(7) 0.0331(15) Uani 0.25 1 d D U P B 2
K1 K 0.2500 1.2500 0.06070(7) 0.02583(13) Uani 1 4 d S T P . .
O1 O 0.234(3) 1.272(2) -0.2395(9) 0.042(4) Uani 0.125 1 d . U P C -1
H1O1 H 0.2647 1.2196 -0.2610 0.064 Uiso 0.125 1 d R U P C -1
H1O2 H 0.2740 1.3190 -0.2593 0.064 Uiso 0.125 1 d R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.6382(10) 7_566 ?
B1 C1 1.6382(10) 8_666 ?
B1 C1 1.6382(10) 2_565 ?
B1 C1 1.6382(10) . ?
C1 C6 1.4002(14) . ?
C1 C2 1.4049(14) . ?
C2 C3 1.3920(15) . ?
C3 C4 1.3921(17) . ?
C3 C7 1.4926(17) . ?
C4 C5 1.3883(16) . ?
C5 C6 1.3956(14) . ?
C5 C8 1.4949(16) . ?
C7 F1' 1.260(5) . ?
C7 F2 1.306(2) . ?
C7 F3 1.3401(19) . ?
C7 F2' 1.348(5) . ?
C7 F1 1.377(2) . ?
C7 F3' 1.398(4) . ?
C8 F5' 1.317(6) . ?
C8 F6' 1.329(5) . ?
C8 F5 1.340(2) . ?
C8 F6 1.346(2) . ?
C8 F4 1.348(2) . ?
C8 F4' 1.388(6) . ?
F3 K1 2.8733(18) 5_575 ?
F3' K1 2.615(4) 5_575 ?
F4 K1 2.792(2) . ?
F4' K1 2.728(6) . ?
K1 F3' 2.615(4) 5_575 ?
K1 F3' 2.615(4) 7_565 ?
K1 F3' 2.615(4) 6_665 ?
K1 F3' 2.615(4) 8_675 ?
K1 F4' 2.728(6) 2_575 ?
K1 F4' 2.728(6) 3_665 ?
K1 F4' 2.728(6) 4_465 ?
K1 F4 2.792(2) 2_575 ?
K1 F4 2.792(2) 3_665 ?
K1 F4 2.792(2) 4_465 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C1 107.87(7) 7_566 8_666 ?
C1 B1 C1 110.28(3) 7_566 2_565 ?
C1 B1 C1 110.28(3) 8_666 2_565 ?
C1 B1 C1 110.27(3) 7_566 . ?
C1 B1 C1 110.28(3) 8_666 . ?
C1 B1 C1 107.87(7) 2_565 . ?
C6 C1 C2 115.97(9) . . ?
C6 C1 B1 124.36(8) . . ?
C2 C1 B1 119.67(8) . . ?
C3 C2 C1 122.09(10) . . ?
C2 C3 C4 121.04(10) . . ?
C2 C3 C7 119.25(11) . . ?
C4 C3 C7 119.63(10) . . ?
C5 C4 C3 117.71(10) . . ?
C4 C5 C6 121.20(10) . . ?
C4 C5 C8 118.94(10) . . ?
C6 C5 C8 119.75(10) . . ?
C5 C6 C1 121.97(9) . . ?
F2 C7 F3 110.17(19) . . ?
F1' C7 F2' 109.1(5) . . ?
F2 C7 F1 105.0(2) . . ?
F3 C7 F1 102.05(15) . . ?
F1' C7 F3' 105.1(4) . . ?
F2' C7 F3' 100.6(4) . . ?
F1' C7 C3 118.1(3) . . ?
F2 C7 C3 114.28(18) . . ?
F3 C7 C3 113.26(13) . . ?
F2' C7 C3 112.9(3) . . ?
F1 C7 C3 111.08(13) . . ?
F3' C7 C3 109.4(2) . . ?
F5' C8 F6' 109.5(5) . . ?
F5 C8 F6 106.55(19) . . ?
F5 C8 F4 105.89(19) . . ?
F6 C8 F4 106.39(18) . . ?
F5' C8 F4' 105.2(5) . . ?
F6' C8 F4' 104.5(4) . . ?
F5' C8 C5 114.5(5) . . ?
F6' C8 C5 113.9(4) . . ?
F5 C8 C5 112.76(19) . . ?
F6 C8 C5 112.85(16) . . ?
F4 C8 C5 111.88(16) . . ?
F4' C8 C5 108.4(4) . . ?
C7 F3 K1 126.57(14) . 5_575 ?
C7 F3' K1 143.2(3) . 5_575 ?
C8 F4 K1 163.04(17) . . ?
C8 F4' K1 169.3(6) . . ?
F3' K1 F3' 77.60(13) 5_575 7_565 ?
F3' K1 F3' 124.8(3) 5_575 6_665 ?
F3' K1 F3' 77.60(13) 7_565 6_665 ?
F3' K1 F3' 77.60(13) 5_575 8_675 ?
F3' K1 F3' 124.8(3) 7_565 8_675 ?
F3' K1 F3' 77.60(13) 6_665 8_675 ?
F3' K1 F4' 72.0(2) 5_575 . ?
F3' K1 F4' 83.4(2) 7_565 . ?
F3' K1 F4' 150.1(2) 6_665 . ?
F3' K1 F4' 132.3(3) 8_675 . ?
F3' K1 F4' 150.1(2) 5_575 2_575 ?
F3' K1 F4' 132.3(3) 7_565 2_575 ?
F3' K1 F4' 72.0(2) 6_665 2_575 ?
F3' K1 F4' 83.4(2) 8_675 2_575 ?
F4' K1 F4' 106.0(3) . 2_575 ?
F3' K1 F4' 132.3(3) 5_575 3_665 ?
F3' K1 F4' 72.0(2) 7_565 3_665 ?
F3' K1 F4' 83.4(2) 6_665 3_665 ?
F3' K1 F4' 150.1(2) 8_675 3_665 ?
F4' K1 F4' 68.78(17) . 3_665 ?
F4' K1 F4' 68.78(17) 2_575 3_665 ?
F3' K1 F4' 83.4(2) 5_575 4_465 ?
F3' K1 F4' 150.1(2) 7_565 4_465 ?
F3' K1 F4' 132.3(3) 6_665 4_465 ?
F3' K1 F4' 72.0(2) 8_675 4_465 ?
F4' K1 F4' 68.78(17) . 4_465 ?
F4' K1 F4' 68.78(17) 2_575 4_465 ?
F4' K1 F4' 106.0(3) 3_665 4_465 ?
F4 K1 F4 92.28(11) . 2_575 ?
F4 K1 F4 61.31(6) . 3_665 ?
F4 K1 F4 61.31(6) 2_575 3_665 ?
F4 K1 F4 61.31(6) . 4_465 ?
F4 K1 F4 61.31(6) 2_575 4_465 ?
F4 K1 F4 92.28(11) 3_665 4_465 ?

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
C1 B1 C1 C6 -12.62(9) 7_566 . . . ?
C1 B1 C1 C6 106.41(11) 8_666 . . . ?
C1 B1 C1 C6 -133.10(10) 2_565 . . . ?
C1 B1 C1 C2 168.05(9) 7_566 . . . ?
C1 B1 C1 C2 -72.92(6) 8_666 . . . ?
C1 B1 C1 C2 47.57(7) 2_565 . . . ?
C6 C1 C2 C3 -1.49(15) . . . . ?
B1 C1 C2 C3 177.90(9) . . . . ?
C1 C2 C3 C4 0.40(17) . . . . ?
C1 C2 C3 C7 177.13(11) . . . . ?
C2 C3 C4 C5 0.69(17) . . . . ?
C7 C3 C4 C5 -176.03(12) . . . . ?
C3 C4 C5 C6 -0.64(17) . . . . ?
C3 C4 C5 C8 175.66(11) . . . . ?
C4 C5 C6 C1 -0.51(16) . . . . ?
C8 C5 C6 C1 -176.78(10) . . . . ?
C2 C1 C6 C5 1.54(15) . . . . ?
B1 C1 C6 C5 -177.82(8) . . . . ?
C2 C3 C7 F1' -111.2(4) . . . . ?
C4 C3 C7 F1' 65.6(5) . . . . ?
C2 C3 C7 F2 37.7(2) . . . . ?
C4 C3 C7 F2 -145.6(2) . . . . ?
C2 C3 C7 F3 164.93(15) . . . . ?
C4 C3 C7 F3 -18.3(2) . . . . ?
C2 C3 C7 F2' 17.7(4) . . . . ?
C4 C3 C7 F2' -165.5(4) . . . . ?
C2 C3 C7 F1 -80.91(17) . . . . ?
C4 C3 C7 F1 95.87(16) . . . . ?
C2 C3 C7 F3' 128.7(3) . . . . ?
C4 C3 C7 F3' -54.5(4) . . . . ?
C4 C5 C8 F5' 44.1(5) . . . . ?
C6 C5 C8 F5' -139.6(5) . . . . ?
C4 C5 C8 F6' 171.2(4) . . . . ?
C6 C5 C8 F6' -12.5(4) . . . . ?
C4 C5 C8 F5 30.7(2) . . . . ?
C6 C5 C8 F5 -152.99(18) . . . . ?
C4 C5 C8 F6 151.47(15) . . . . ?
C6 C5 C8 F6 -32.18(18) . . . . ?
C4 C5 C8 F4 -88.58(17) . . . . ?
C6 C5 C8 F4 87.77(17) . . . . ?
C4 C5 C8 F4' -73.0(4) . . . . ?
C6 C5 C8 F4' 103.3(4) . . . . ?
F2 C7 F3 K1 -3.0(3) . . . 5_575 ?
F1 C7 F3 K1 108.12(16) . . . 5_575 ?
C3 C7 F3 K1 -132.40(12) . . . 5_575 ?
F1' C7 F3' K1 55.3(8) . . . 5_575 ?
F2' C7 F3' K1 -58.0(8) . . . 5_575 ?
C3 C7 F3' K1 -177.0(6) . . . 5_575 ?
F5 C8 F4 K1 -16.4(7) . . . . ?
F6 C8 F4 K1 -129.5(6) . . . . ?
C5 C8 F4 K1 106.8(6) . . . . ?
F5' C8 F4' K1 83(3) . . . . ?
F6' C8 F4' K1 -32(3) . . . . ?
C5 C8 F4' K1 -154(3) . . . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_mo_LR336_0m
_database_code_depnum_ccdc_archive 'CCDC 1546296'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H20 B F24 Li O4'
_chemical_formula_weight         942.23
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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Tetragonal
_space_group_IT_number           88
_symmetry_space_group_name_H-M   I4(1)/a
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.9430(4)
_cell_length_b                   15.9430(4)
_cell_length_c                   14.8521(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3775.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6003
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      31.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            17616
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         32.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3220
_reflns_number_gt                2594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+4.7727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3220
_refine_ls_number_parameters     173
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.0000 0.2500 1.1250 0.0103(4) Uani 1 4 d S T P . .
C1 C 0.95222(7) 0.32100(7) 1.06322(7) 0.0109(2) Uani 1 1 d . . . . .
C2 C 0.91261(7) 0.30149(7) 0.98114(8) 0.0135(2) Uani 1 1 d . . . . .
H2 H 0.9189 0.2467 0.9568 0.016 Uiso 1 1 calc R U . . .
C3 C 0.86447(8) 0.36004(8) 0.93445(8) 0.0160(2) Uani 1 1 d . . . . .
C4 C 0.85364(8) 0.44107(8) 0.96675(8) 0.0170(2) Uani 1 1 d . . . . .
H4 H 0.8206 0.4808 0.9349 0.020 Uiso 1 1 calc R U . . .
C5 C 0.89282(7) 0.46181(7) 1.04711(8) 0.0134(2) Uani 1 1 d . . . . .
C6 C 0.94138(7) 0.40354(7) 1.09373(8) 0.0122(2) Uani 1 1 d . . . . .
H6 H 0.9681 0.4203 1.1480 0.015 Uiso 1 1 calc R U . . .
C7 C 0.82504(10) 0.33659(9) 0.84614(10) 0.0264(3) Uani 1 1 d D U . . .
F1 F 0.81272(11) 0.25540(7) 0.83605(10) 0.0507(4) Uani 0.9 1 d D U P A 1
F2 F 0.87353(10) 0.36001(12) 0.77583(8) 0.0576(4) Uani 0.9 1 d D U P A 1
F3 F 0.75239(9) 0.37541(10) 0.83162(10) 0.0507(4) Uani 0.9 1 d D U P A 1
F1' F 0.8712(6) 0.2841(7) 0.7989(7) 0.0474(19) Uani 0.1 1 d D U P A 2
F2' F 0.8035(8) 0.3985(6) 0.7948(7) 0.051(2) Uani 0.1 1 d D U P A 2
F3' F 0.7531(6) 0.2922(8) 0.8654(8) 0.057(2) Uani 0.1 1 d D U P A 2
C8 C 0.88074(8) 0.54726(8) 1.08701(9) 0.0163(2) Uani 1 1 d . . . . .
F4 F 0.85160(8) 0.60295(6) 1.02793(7) 0.0394(3) Uani 1 1 d . . . . .
F5 F 0.95251(6) 0.57989(6) 1.11942(7) 0.0281(2) Uani 1 1 d . . . . .
F6 F 0.82788(7) 0.54734(6) 1.15712(8) 0.0367(3) Uani 1 1 d . . . . .
Li1 Li 0.5000 0.2500 0.8750 0.0399(14) Uani 1 4 d S T P . .
O1 O 0.55413(11) 0.33819(14) 0.80831(13) 0.0620(5) Uani 1 1 d D . . . .
H1O1 H 0.6065(7) 0.347(2) 0.810(2) 0.093 Uiso 1 1 d D U . . .
H1O2 H 0.5359(18) 0.366(2) 0.7640(17) 0.093 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.6442(11) 15_667 ?
B1 C1 1.6442(11) 6_654 ?
B1 C1 1.6442(11) 12_758 ?
B1 C1 1.6442(11) . ?
C1 C6 1.4025(15) . ?
C1 C2 1.4076(16) . ?
C2 C3 1.3935(16) . ?
C3 C4 1.3887(18) . ?
C3 C7 1.5018(18) . ?
C4 C5 1.3871(17) . ?
C5 C6 1.3936(16) . ?
C5 C8 1.4980(17) . ?
C7 F2' 1.294(7) . ?
C7 F1' 1.318(7) . ?
C7 F1 1.3179(19) . ?
C7 F3 1.3308(18) . ?
C7 F2 1.352(2) . ?
C7 F3' 1.378(7) . ?
C8 F4 1.3320(15) . ?
C8 F6 1.3396(15) . ?
C8 F5 1.3460(15) . ?
Li1 O1 1.9242(16) . ?
Li1 O1 1.9242(16) 6_554 ?
Li1 O1 1.9242(16) 11_667 ?
Li1 O1 1.9242(16) 16_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C1 108.15(4) 15_667 6_654 ?
C1 B1 C1 112.15(8) 15_667 12_758 ?
C1 B1 C1 108.15(4) 6_654 12_758 ?
C1 B1 C1 108.15(4) 15_667 . ?
C1 B1 C1 112.15(8) 6_654 . ?
C1 B1 C1 108.15(4) 12_758 . ?
C6 C1 C2 115.59(10) . . ?
C6 C1 B1 121.51(9) . . ?
C2 C1 B1 122.61(9) . . ?
C3 C2 C1 122.01(11) . . ?
C4 C3 C2 121.32(11) . . ?
C4 C3 C7 118.76(11) . . ?
C2 C3 C7 119.90(11) . . ?
C5 C4 C3 117.58(11) . . ?
C4 C5 C6 121.25(11) . . ?
C4 C5 C8 119.96(11) . . ?
C6 C5 C8 118.76(11) . . ?
C5 C6 C1 122.24(11) . . ?
F2' C7 F1' 108.6(6) . . ?
F1 C7 F3 107.98(15) . . ?
F1 C7 F2 105.59(15) . . ?
F3 C7 F2 104.13(15) . . ?
F2' C7 F3' 107.0(6) . . ?
F1' C7 F3' 104.4(6) . . ?
F2' C7 C3 115.9(5) . . ?
F1' C7 C3 112.9(4) . . ?
F1 C7 C3 113.97(12) . . ?
F3 C7 C3 112.96(13) . . ?
F2 C7 C3 111.50(13) . . ?
F3' C7 C3 107.1(5) . . ?
F4 C8 F6 106.98(12) . . ?
F4 C8 F5 105.93(11) . . ?
F6 C8 F5 104.86(11) . . ?
F4 C8 C5 112.98(11) . . ?
F6 C8 C5 112.91(10) . . ?
F5 C8 C5 112.56(10) . . ?
O1 Li1 O1 118.04(13) . 6_554 ?
O1 Li1 O1 105.37(6) . 11_667 ?
O1 Li1 O1 105.36(6) 6_554 11_667 ?
O1 Li1 O1 105.36(6) . 16_657 ?
O1 Li1 O1 105.36(6) 6_554 16_657 ?
O1 Li1 O1 118.04(13) 11_667 16_657 ?

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
C1 B1 C1 C6 -31.20(11) 15_667 . . . ?
C1 B1 C1 C6 -150.36(11) 6_654 . . . ?
C1 B1 C1 C6 90.47(12) 12_758 . . . ?
C1 B1 C1 C2 155.20(10) 15_667 . . . ?
C1 B1 C1 C2 36.04(8) 6_654 . . . ?
C1 B1 C1 C2 -83.13(7) 12_758 . . . ?
C6 C1 C2 C3 -1.24(17) . . . . ?
B1 C1 C2 C3 172.71(10) . . . . ?
C1 C2 C3 C4 0.36(19) . . . . ?
C1 C2 C3 C7 178.69(12) . . . . ?
C2 C3 C4 C5 0.25(19) . . . . ?
C7 C3 C4 C5 -178.10(12) . . . . ?
C3 C4 C5 C6 0.10(18) . . . . ?
C3 C4 C5 C8 -177.68(11) . . . . ?
C4 C5 C6 C1 -1.08(18) . . . . ?
C8 C5 C6 C1 176.72(11) . . . . ?
C2 C1 C6 C5 1.60(17) . . . . ?
B1 C1 C6 C5 -172.43(9) . . . . ?
C4 C3 C7 F2' 18.3(7) . . . . ?
C2 C3 C7 F2' -160.1(7) . . . . ?
C4 C3 C7 F1' 144.5(6) . . . . ?
C2 C3 C7 F1' -33.9(7) . . . . ?
C4 C3 C7 F1 -157.30(15) . . . . ?
C2 C3 C7 F1 24.3(2) . . . . ?
C4 C3 C7 F3 -33.6(2) . . . . ?
C2 C3 C7 F3 148.04(15) . . . . ?
C4 C3 C7 F2 83.28(17) . . . . ?
C2 C3 C7 F2 -95.10(17) . . . . ?
C4 C3 C7 F3' -101.1(6) . . . . ?
C2 C3 C7 F3' 80.6(6) . . . . ?
C4 C5 C8 F4 -17.68(17) . . . . ?
C6 C5 C8 F4 164.49(12) . . . . ?
C4 C5 C8 F6 103.89(14) . . . . ?
C6 C5 C8 F6 -73.95(15) . . . . ?
C4 C5 C8 F5 -137.62(12) . . . . ?
C6 C5 C8 F5 44.55(15) . . . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_mo_MV198_0m
_database_code_depnum_ccdc_archive 'CCDC 1546292'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H18.76 B Cl0 F24 Na O2.38'
_chemical_formula_weight         931.11

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'
Na Na 0.0362 0.0249 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   13.5537(7)
_cell_length_b                   13.5537(7)
_cell_length_c                   9.7850(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1797.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2165
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            9218
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         28.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2249
_reflns_number_gt                1544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0986P)²+1.6780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2249
_refine_ls_number_parameters     277
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.2500 1.2500 0.1608(2) 0.0423(6) Uani 1 4 d S T P . .
O1 O 0.2500 1.2500 -0.0633(4) 0.0417(9) Uani 1 4 d DS T P . .
H1O H 0.212(3) 1.284(4) -0.115(3) 0.063 Uiso 1 1 d D U . . .
B1 B 0.2500 0.7500 0.5000 0.0242(10) Uani 1 4 d S T P . .
C1 C 0.1829(4) 0.8220(7) 0.4006(8) 0.0207(9) Uani 0.7 1 d D U P A 1
C6 C 0.2297(4) 0.8733(7) 0.2943(8) 0.0277(10) Uani 0.7 1 d D U P A 1
H6 H 0.2984 0.8639 0.2798 0.033 Uiso 0.7 1 calc R U P A 1
C5 C 0.1783(4) 0.9375(5) 0.2094(6) 0.0329(9) Uani 0.7 1 d D U P A 1
C4 C 0.0782(4) 0.9524(6) 0.2233(7) 0.0331(10) Uani 0.7 1 d D U P A 1
H4 H 0.0436 0.9960 0.1644 0.040 Uiso 0.7 1 calc R U P A 1
C3 C 0.0299(4) 0.9015(9) 0.3262(10) 0.0298(9) Uani 0.7 1 d D U P A 1
C2 C 0.0815(5) 0.8382(9) 0.4127(10) 0.0241(10) Uani 0.7 1 d D U P A 1
H2 H 0.0463 0.8047 0.4827 0.029 Uiso 0.7 1 calc R U P A 1
C8 C 0.2350(3) 0.9964(3) 0.1057(4) 0.0421(9) Uani 0.7 1 d D U P A 1
C7 C -0.0788(4) 0.9139(5) 0.3438(7) 0.0420(11) Uani 0.7 1 d D U P A 1
F4 F 0.27958(17) 1.07577(15) 0.1596(2) 0.0422(6) Uani 0.7 1 d D U P A 1
F5 F 0.1750(3) 1.0295(3) 0.0037(4) 0.0685(11) Uani 0.7 1 d D U P A 1
F6 F 0.3055(4) 0.9437(3) 0.0462(4) 0.0802(13) Uani 0.7 1 d D U P A 1
F1 F -0.1096(6) 1.0001(3) 0.2949(6) 0.0635(14) Uani 0.7 1 d D U P A 1
F2 F -0.1077(5) 0.9092(4) 0.4730(5) 0.0647(15) Uani 0.7 1 d D U P A 1
F3 F -0.1248(5) 0.8447(4) 0.2735(6) 0.0827(18) Uani 0.7 1 d D U P A 1
C1' C 0.1911(12) 0.822(3) 0.400(3) 0.039(3) Uani 0.3 1 d D U P A 2
C6' C 0.2374(11) 0.871(2) 0.291(3) 0.046(3) Uani 0.3 1 d D U P A 2
H6' H 0.3063 0.8622 0.2776 0.055 Uiso 0.3 1 calc R U P A 2
C5' C 0.1859(9) 0.9322(18) 0.2013(19) 0.054(2) Uani 0.3 1 d D U P A 2
C4' C 0.0858(9) 0.947(2) 0.217(2) 0.048(3) Uani 0.3 1 d D U P A 2
H4' H 0.0507 0.9886 0.1553 0.058 Uiso 0.3 1 calc R U P A 2
C3' C 0.0378(10) 0.900(3) 0.323(3) 0.041(2) Uani 0.3 1 d D U P A 2
C2' C 0.0894(12) 0.837(3) 0.410(3) 0.039(3) Uani 0.3 1 d D U P A 2
H2' H 0.0541 0.8028 0.4793 0.046 Uiso 0.3 1 calc R U P A 2
C8' C 0.2385(7) 0.9659(8) 0.0737(11) 0.072(2) Uani 0.3 1 d D U P A 2
C7' C -0.0718(8) 0.9078(10) 0.3403(13) 0.042(2) Uani 0.3 1 d D U P A 2
F4' F 0.2049(8) 1.0544(6) 0.0327(13) 0.088(3) Uani 0.3 1 d D U P A 2
F5' F 0.2297(7) 0.9107(6) -0.0430(9) 0.092(2) Uani 0.3 1 d D U P A 2
F6' F 0.3371(6) 0.9714(8) 0.0852(13) 0.084(3) Uani 0.3 1 d D U P A 2
F1' F -0.1201(14) 0.9742(7) 0.2629(13) 0.067(3) Uani 0.3 1 d D U P A 2
F2' F -0.0983(12) 0.9337(8) 0.4712(10) 0.046(3) Uani 0.3 1 d D U P A 2
F3' F -0.1271(11) 0.8233(6) 0.3255(10) 0.050(2) Uani 0.3 1 d D U P A 2
O2' O 0.2500 1.2500 0.3915(7) 0.053(2) Uani 0.620(12) 4 d S T P A 2
H2A' H 0.2634 1.3076 0.4205 0.080 Uiso 0.310(6) 1 d R U P A 2
O2 O 0.1384(13) 1.2385(16) 0.334(2) 0.104(8) Uani 0.190(6) 1 d . . P A 1
H1A H 0.1253 1.1690 0.3616 0.156 Uiso 0.190(6) 1 d R U P A 1
H2B H 0.0974 1.3002 0.3643 0.156 Uiso 0.190(6) 1 d R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.193(5) . ?
Na1 O2' 2.258(7) . ?
Na1 O2 2.274(17) . ?
Na1 O2 2.274(17) 2_575 ?
Na1 O2 2.274(17) 4_465 ?
Na1 O2 2.274(17) 3_665 ?
Na1 F4 2.395(2) . ?
Na1 F4 2.395(2) 3_665 ?
Na1 F4 2.395(2) 4_465 ?
Na1 F4 2.395(2) 2_575 ?
Na1 F4' 2.995(10) . ?
Na1 F4' 2.995(10) 4_465 ?
B1 C1' 1.601(12) 7_566 ?
B1 C1' 1.601(12) 2_565 ?
B1 C1' 1.601(12) 8_666 ?
B1 C1' 1.601(12) . ?
B1 C1 1.650(4) 7_566 ?
B1 C1 1.650(4) 2_565 ?
B1 C1 1.650(4) 8_666 ?
B1 C1 1.650(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.404(4) . ?
C6 C5 1.390(4) . ?
C5 C4 1.378(5) . ?
C5 C8 1.502(5) . ?
C4 C3 1.385(4) . ?
C3 C2 1.393(4) . ?
C3 C7 1.493(4) . ?
C8 F6 1.327(5) . ?
C8 F4 1.342(4) . ?
C8 F5 1.363(5) . ?
C7 F3 1.320(5) . ?
C7 F2 1.325(6) . ?
C7 F1 1.329(5) . ?
C1' C2' 1.396(5) . ?
C1' C6' 1.402(5) . ?
C6' C5' 1.392(5) . ?
C5' C4' 1.380(6) . ?
C5' C8' 1.509(7) . ?
C4' C3' 1.386(6) . ?
C3' C2' 1.396(5) . ?
C3' C7' 1.497(5) . ?
C8' F6' 1.344(9) . ?
C8' F4' 1.345(9) . ?
C8' F5' 1.371(9) . ?
C7' F1' 1.347(9) . ?
C7' F2' 1.376(9) . ?
C7' F3' 1.377(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O2' 180.0 . . ?
O1 Na1 O2 138.0(5) . . ?
O1 Na1 O2 138.0(5) . 2_575 ?
O2 Na1 O2 83.9(11) . 2_575 ?
O1 Na1 O2 138.0(5) . 4_465 ?
O2 Na1 O2 56.4(6) . 4_465 ?
O2 Na1 O2 56.4(6) 2_575 4_465 ?
O1 Na1 O2 138.0(5) . 3_665 ?
O2 Na1 O2 56.4(6) . 3_665 ?
O2 Na1 O2 56.4(6) 2_575 3_665 ?
O2 Na1 O2 83.9(10) 4_465 3_665 ?
O1 Na1 F4 89.71(8) . . ?
O2 Na1 F4 92.7(6) . . ?
O2 Na1 F4 87.7(6) 2_575 . ?
O2 Na1 F4 132.1(5) 4_465 . ?
O2 Na1 F4 48.4(5) 3_665 . ?
O1 Na1 F4 89.71(8) . 3_665 ?
O2 Na1 F4 132.1(5) . 3_665 ?
O2 Na1 F4 48.4(5) 2_575 3_665 ?
O2 Na1 F4 87.7(6) 4_465 3_665 ?
O2 Na1 F4 92.7(6) 3_665 3_665 ?
F4 Na1 F4 89.998(2) . 3_665 ?
O1 Na1 F4 89.71(8) . 4_465 ?
O2 Na1 F4 48.4(5) . 4_465 ?
O2 Na1 F4 132.1(5) 2_575 4_465 ?
O2 Na1 F4 92.7(6) 4_465 4_465 ?
O2 Na1 F4 87.7(6) 3_665 4_465 ?
F4 Na1 F4 89.999(2) . 4_465 ?
F4 Na1 F4 179.43(16) 3_665 4_465 ?
O1 Na1 F4 89.71(8) . 2_575 ?
O2 Na1 F4 87.7(6) . 2_575 ?
O2 Na1 F4 92.7(6) 2_575 2_575 ?
O2 Na1 F4 48.4(5) 4_465 2_575 ?
O2 Na1 F4 132.1(5) 3_665 2_575 ?
F4 Na1 F4 179.43(16) . 2_575 ?
F4 Na1 F4 89.999(1) 3_665 2_575 ?
F4 Na1 F4 89.999(1) 4_465 2_575 ?
O1 Na1 F4' 65.3(2) . . ?
O2' Na1 F4' 114.7(2) . . ?
O1 Na1 F4' 65.3(2) . 4_465 ?
O2' Na1 F4' 114.7(2) . 4_465 ?
F4' Na1 F4' 79.90(18) . 4_465 ?
C1' B1 C1' 112.1(13) 7_566 2_565 ?
C1' B1 C1' 104(2) 7_566 8_666 ?
C1' B1 C1' 112.1(13) 2_565 8_666 ?
C1' B1 C1' 112.1(13) 7_566 . ?
C1' B1 C1' 104(2) 2_565 . ?
C1' B1 C1' 112.1(13) 8_666 . ?
C1 B1 C1 110.3(3) 7_566 2_565 ?
C1 B1 C1 107.8(7) 7_566 8_666 ?
C1 B1 C1 110.3(3) 2_565 8_666 ?
C1 B1 C1 110.3(3) 7_566 . ?
C1 B1 C1 107.8(7) 2_565 . ?
C1 B1 C1 110.3(3) 8_666 . ?
C2 C1 C6 115.4(3) . . ?
C2 C1 B1 125.8(3) . . ?
C6 C1 B1 118.8(3) . . ?
C5 C6 C1 121.8(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 C8 119.5(3) . . ?
C6 C5 C8 118.6(4) . . ?
C5 C4 C3 117.7(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 C7 119.6(3) . . ?
C2 C3 C7 119.6(3) . . ?
C3 C2 C1 122.6(3) . . ?
F6 C8 F4 106.2(4) . . ?
F6 C8 F5 106.6(4) . . ?
F4 C8 F5 107.0(3) . . ?
F6 C8 C5 112.3(4) . . ?
F4 C8 C5 113.0(4) . . ?
F5 C8 C5 111.4(4) . . ?
F3 C7 F2 108.8(5) . . ?
F3 C7 F1 106.8(4) . . ?
F2 C7 F1 107.0(5) . . ?
F3 C7 C3 109.0(8) . . ?
F2 C7 C3 113.4(6) . . ?
F1 C7 C3 111.6(6) . . ?
C8 F4 Na1 135.8(2) . . ?
C2' C1' C6' 115.5(5) . . ?
C2' C1' B1 122.3(8) . . ?
C6' C1' B1 122.1(9) . . ?
C5' C6' C1' 122.3(6) . . ?
C4' C5' C6' 120.8(5) . . ?
C4' C5' C8' 120.6(7) . . ?
C6' C5' C8' 117.6(7) . . ?
C5' C4' C3' 118.5(5) . . ?
C4' C3' C2' 120.3(6) . . ?
C4' C3' C7' 121.2(6) . . ?
C2' C3' C7' 118.2(6) . . ?
C3' C2' C1' 122.5(5) . . ?
F6' C8' F4' 108.2(8) . . ?
F6' C8' F5' 100.7(8) . . ?
F4' C8' F5' 102.1(8) . . ?
F6' C8' C5' 114.7(10) . . ?
F4' C8' C5' 111.0(11) . . ?
F5' C8' C5' 118.9(14) . . ?
F1' C7' F2' 103.1(9) . . ?
F1' C7' F3' 103.4(8) . . ?
F2' C7' F3' 99.7(7) . . ?
F1' C7' C3' 117.8(11) . . ?
F2' C7' C3' 112.3(17) . . ?
F3' C7' C3' 118.2(19) . . ?
C8' F4' Na1 126.6(7) . . ?

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
C1 B1 C1 C2 -108.6(15) 7_566 . . . ?
C1 B1 C1 C2 130.9(14) 2_565 . . . ?
C1 B1 C1 C2 10.4(12) 8_666 . . . ?
C1 B1 C1 C6 70.8(7) 7_566 . . . ?
C1 B1 C1 C6 -49.7(8) 2_565 . . . ?
C1 B1 C1 C6 -170.2(10) 8_666 . . . ?
C2 C1 C6 C5 1.5(17) . . . . ?
B1 C1 C6 C5 -178.0(9) . . . . ?
C1 C6 C5 C4 -1.5(15) . . . . ?
C1 C6 C5 C8 174.8(9) . . . . ?
C6 C5 C4 C3 0.5(14) . . . . ?
C8 C5 C4 C3 -175.8(9) . . . . ?
C5 C4 C3 C2 0.4(18) . . . . ?
C5 C4 C3 C7 -179.0(9) . . . . ?
C4 C3 C2 C1 0(2) . . . . ?
C7 C3 C2 C1 179.0(12) . . . . ?
C6 C1 C2 C3 -0.5(19) . . . . ?
B1 C1 C2 C3 178.9(11) . . . . ?
C4 C5 C8 F6 -143.1(7) . . . . ?
C6 C5 C8 F6 40.5(9) . . . . ?
C4 C5 C8 F4 96.8(7) . . . . ?
C6 C5 C8 F4 -79.6(8) . . . . ?
C4 C5 C8 F5 -23.7(9) . . . . ?
C6 C5 C8 F5 159.9(7) . . . . ?
C4 C3 C7 F3 92.6(12) . . . . ?
C2 C3 C7 F3 -86.8(13) . . . . ?
C4 C3 C7 F2 -146.0(10) . . . . ?
C2 C3 C7 F2 34.6(14) . . . . ?
C4 C3 C7 F1 -25.1(14) . . . . ?
C2 C3 C7 F1 155.5(11) . . . . ?
F6 C8 F4 Na1 132.5(3) . . . . ?
F5 C8 F4 Na1 19.0(6) . . . . ?
C5 C8 F4 Na1 -103.9(4) . . . . ?
C1' B1 C1' C2' -111(5) 7_566 . . . ?
C1' B1 C1' C2' 127(4) 2_565 . . . ?
C1' B1 C1' C2' 6(4) 8_666 . . . ?
C1' B1 C1' C6' 72(2) 7_566 . . . ?
C1' B1 C1' C6' -50(3) 2_565 . . . ?
C1' B1 C1' C6' -171(4) 8_666 . . . ?
C2' C1' C6' C5' 1(6) . . . . ?
B1 C1' C6' C5' 178(3) . . . . ?
C1' C6' C5' C4' 0(5) . . . . ?
C1' C6' C5' C8' -169(3) . . . . ?
C6' C5' C4' C3' 0(5) . . . . ?
C8' C5' C4' C3' 169(3) . . . . ?
C5' C4' C3' C2' -2(6) . . . . ?
C5' C4' C3' C7' -176(3) . . . . ?
C4' C3' C2' C1' 4(7) . . . . ?
C7' C3' C2' C1' 178(4) . . . . ?
C6' C1' C2' C3' -3(6) . . . . ?
B1 C1' C2' C3' 180(4) . . . . ?
C4' C5' C8' F6' 163(2) . . . . ?
C6' C5' C8' F6' -28(3) . . . . ?
C4' C5' C8' F4' 40(3) . . . . ?
C6' C5' C8' F4' -151(2) . . . . ?
C4' C5' C8' F5' -78(3) . . . . ?
C6' C5' C8' F5' 91(3) . . . . ?
C4' C3' C7' F1' -11(4) . . . . ?
C2' C3' C7' F1' 175(3) . . . . ?
C4' C3' C7' F2' -130(3) . . . . ?
C2' C3' C7' F2' 56(4) . . . . ?
C4' C3' C7' F3' 114(3) . . . . ?
C2' C3' C7' F3' -59(4) . . . . ?
F6' C8' F4' Na1 -51.7(13) . . . . ?
F5' C8' F4' Na1 -157.4(7) . . . . ?
C5' C8' F4' Na1 74.9(14) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_IM281ev_0m
_database_code_depnum_ccdc_archive 'CCDC 1546295'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H14 B Cl2 Cs F24'
_chemical_formula_weight         1081.06

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

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

_cell_length_a                   13.7562(4)
_cell_length_b                   13.7562(4)
_cell_length_c                   19.0303(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3601.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3533
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      29.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            9253
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.962
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2373
_reflns_number_gt                1825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+7.9919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2373
_refine_ls_number_parameters     296
_refine_ls_number_restraints     356
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.2500 1.2500 0.28272(2) 0.01790(12) Uani 1 4 d S T P . .
B1 B 0.2500 0.7500 0.5000 0.0114(10) Uani 1 4 d DS T P . .
C1 C 0.3217(4) 0.8107(6) 0.4468(4) 0.0154(17) Uani 0.55 1 d D U P A 1
C2 C 0.3659(8) 0.7630(6) 0.3903(5) 0.0183(18) Uani 0.55 1 d D U P A 1
H2 H 0.3553 0.6953 0.3845 0.022 Uiso 0.55 1 calc R U P A 1
C3 C 0.4251(6) 0.8117(5) 0.3421(4) 0.0224(14) Uani 0.55 1 d D U P A 1
C4 C 0.4417(7) 0.9110(5) 0.3483(5) 0.0216(17) Uani 0.55 1 d D U P A 1
H4 H 0.4808 0.9447 0.3152 0.026 Uiso 0.55 1 calc R U P A 1
C5 C 0.399(3) 0.9595(6) 0.4046(16) 0.0191(14) Uani 0.55 1 d D U P A 1
C6 C 0.338(3) 0.9109(8) 0.4510(19) 0.0165(17) Uani 0.55 1 d D U P A 1
H6 H 0.3057 0.9470 0.4866 0.020 Uiso 0.55 1 calc R U P A 1
C7 C 0.4632(5) 0.7575(4) 0.2801(3) 0.0290(12) Uani 0.55 1 d D U P A 1
C8 C 0.4082(6) 1.0679(5) 0.4105(5) 0.0221(13) Uani 0.55 1 d D U P A 1
F1 F 0.3975(3) 0.7445(3) 0.2290(2) 0.0367(9) Uani 0.55 1 d D U P A 1
F2 F 0.4944(5) 0.6671(4) 0.2962(3) 0.0517(15) Uani 0.55 1 d D U P A 1
F3 F 0.5384(6) 0.8042(7) 0.2501(4) 0.0312(16) Uani 0.55 1 d D U P A 1
F4 F 0.4531(4) 1.1095(6) 0.3558(3) 0.0309(12) Uani 0.55 1 d D U P A 1
F5 F 0.3197(4) 1.1121(8) 0.4141(4) 0.0238(13) Uani 0.55 1 d D U P A 1
F6 F 0.4550(6) 1.0978(12) 0.4682(4) 0.0373(18) Uani 0.55 1 d D U P A 1
C1' C 0.3233 0.8141(7) 0.4499(4) 0.015(2) Uani 0.45 1 d D U P A 2
C2' C 0.3773(10) 0.7651(7) 0.3987(6) 0.018(2) Uani 0.45 1 d D U P A 2
H2' H 0.3702 0.6966 0.3945 0.021 Uiso 0.45 1 calc R U P A 2
C3' C 0.4415(7) 0.8132(6) 0.3537(5) 0.0213(16) Uani 0.45 1 d D U P A 2
C4' C 0.4551(8) 0.9130(6) 0.3587(6) 0.0198(18) Uani 0.45 1 d D U P A 2
H4' H 0.5019 0.9455 0.3305 0.024 Uiso 0.45 1 calc R U P A 2
C5' C 0.398(3) 0.9638(8) 0.4065(19) 0.0188(16) Uani 0.45 1 d D U P A 2
C6' C 0.337(4) 0.9149(10) 0.453(2) 0.016(2) Uani 0.45 1 d D U P A 2
H6' H 0.3024 0.9512 0.4872 0.019 Uiso 0.45 1 calc R U P A 2
C7' C 0.4978(5) 0.7559(5) 0.3011(4) 0.0292(12) Uani 0.45 1 d D U P A 2
C8' C 0.4118(8) 1.0713(6) 0.4148(6) 0.0242(16) Uani 0.45 1 d D U P A 2
F1' F 0.4316(6) 0.7129(8) 0.2569(5) 0.0333(14) Uani 0.25 1 d D U P A 2
F2' F 0.5461(11) 0.8184(10) 0.2591(9) 0.0286(19) Uani 0.25 1 d D U P A 2
F3' F 0.5550(7) 0.6905(6) 0.3247(5) 0.0298(14) Uani 0.25 1 d D U P A 2
F1" F 0.4571(9) 0.6720(9) 0.2815(8) 0.0315(16) Uani 0.2 1 d D U P A 2
F2" F 0.5840(7) 0.7224(8) 0.3342(6) 0.0274(16) Uani 0.2 1 d D U P A 2
F3" F 0.5329(15) 0.7974(17) 0.2424(9) 0.0305(18) Uani 0.2 1 d D U P A 2
F5' F 0.4315(8) 1.0950(14) 0.4810(4) 0.035(2) Uani 0.45 1 d D U P A 2
F4' F 0.4822(5) 1.1062(9) 0.3743(4) 0.050(2) Uani 0.45 1 d D U P A 2
F6' F 0.3304(6) 1.1186(11) 0.3974(5) 0.0309(18) Uani 0.45 1 d D U P A 2
C1S C 0.2500 1.2500 0.0503(6) 0.075(4) Uani 1 4 d S T P B 3
H1SA H 0.2362 1.1954 0.0205 0.091 Uiso 0.25 1 d R U P B 3
H1SB H 0.2638 1.3046 0.0205 0.091 Uiso 0.25 1 d R U P B 3
Cl1S Cl 0.3519(2) 1.2234(3) 0.09772(14) 0.0755(9) Uani 0.5 1 d . . P B 3


_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
Cs1 F6' 3.042(10) 3_665 ?
Cs1 F6' 3.042(10) . ?
Cs1 F6' 3.042(10) 2_575 ?
Cs1 F6' 3.042(10) 4_465 ?
Cs1 F2' 3.063(19) 6_475 ?
Cs1 F2' 3.063(19) 5_655 ?
Cs1 F2' 3.063(19) 7_455 ?
Cs1 F2' 3.063(19) 8_675 ?
Cs1 F3 3.070(11) 6_475 ?
Cs1 F3 3.070(10) 7_455 ?
Cs1 F3 3.070(11) 5_655 ?
Cs1 F3 3.070(10) 8_675 ?
B1 C1 1.642(6) 2_565 ?
B1 C1 1.642(5) 12_666 ?
B1 C1 1.642(6) 11_566 ?
B1 C1 1.642(6) . ?
B1 C1' 1.645(6) . ?
B1 C1' 1.645(6) 2_565 ?
B1 C1' 1.645(6) 12_666 ?
B1 C1' 1.645(6) 11_566 ?
C1 C6 1.398(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.390(5) . ?
C3 C7 1.492(6) . ?
C4 C5 1.389(7) . ?
C5 C6 1.394(5) . ?
C5 C8 1.501(5) . ?
C7 F1 1.340(7) . ?
C7 F3 1.344(7) . ?
C7 F2 1.350(6) . ?
C8 F6 1.337(7) . ?
C8 F4 1.338(7) . ?
C8 F5 1.363(7) . ?
F3 Cs1 3.070(10) 5_645 ?
C1' C6' 1.398(5) . ?
C1' C2' 1.398(5) . ?
C2' C3' 1.397(5) . ?
C3' C4' 1.390(6) . ?
C3' C7' 1.491(6) . ?
C4' C5' 1.389(8) . ?
C5' C6' 1.393(5) . ?
C5' C8' 1.499(5) . ?
C7' F3' 1.276(8) . ?
C7' F1" 1.337(9) . ?
C7' F3" 1.344(10) . ?
C7' F2' 1.349(8) . ?
C7' F1' 1.374(8) . ?
C7' F2" 1.419(8) . ?
C7' Cs1 3.819(7) 5_645 ?
C8' F4' 1.328(8) . ?
C8' F5' 1.331(8) . ?
C8' F6' 1.337(8) . ?
F1' F1" 0.812(13) . ?
F2' Cs1 3.063(19) 5_645 ?
F3' F2" 0.621(10) . ?
F3' F1" 1.598(11) . ?
F3' Cs1 3.470(10) 5_645 ?
F2" Cs1 3.211(11) 5_645 ?
F3" Cs1 3.09(2) 5_645 ?
C1S Cl1S 1.707(6) 3_665 ?
C1S Cl1S 1.707(6) 4_465 ?
C1S Cl1S 1.707(6) 2_575 ?
C1S Cl1S 1.707(6) . ?
Cl1S Cl1S 2.049(4) 3_665 ?
Cl1S Cl1S 2.049(4) 4_465 ?

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
F6' Cs1 F6' 59.0(3) 3_665 . ?
F6' Cs1 F6' 59.0(3) 3_665 2_575 ?
F6' Cs1 F6' 88.3(5) . 2_575 ?
F6' Cs1 F6' 88.3(5) 3_665 4_465 ?
F6' Cs1 F6' 59.0(3) . 4_465 ?
F6' Cs1 F6' 59.0(3) 2_575 4_465 ?
F6' Cs1 F2' 147.3(4) 3_665 6_475 ?
F6' Cs1 F2' 109.7(3) . 6_475 ?
F6' Cs1 F2' 92.1(4) 2_575 6_475 ?
F6' Cs1 F2' 62.0(4) 4_465 6_475 ?
F6' Cs1 F2' 62.0(4) 3_665 5_655 ?
F6' Cs1 F2' 92.1(4) . 5_655 ?
F6' Cs1 F2' 109.7(3) 2_575 5_655 ?
F6' Cs1 F2' 147.3(4) 4_465 5_655 ?
F2' Cs1 F2' 149.9(6) 6_475 5_655 ?
F6' Cs1 F2' 109.7(3) 3_665 7_455 ?
F6' Cs1 F2' 62.0(4) . 7_455 ?
F6' Cs1 F2' 147.3(4) 2_575 7_455 ?
F6' Cs1 F2' 92.1(4) 4_465 7_455 ?
F2' Cs1 F2' 86.14(14) 6_475 7_455 ?
F2' Cs1 F2' 86.14(14) 5_655 7_455 ?
F6' Cs1 F2' 92.1(4) 3_665 8_675 ?
F6' Cs1 F2' 147.3(4) . 8_675 ?
F6' Cs1 F2' 62.0(4) 2_575 8_675 ?
F6' Cs1 F2' 109.7(3) 4_465 8_675 ?
F2' Cs1 F2' 86.14(14) 6_475 8_675 ?
F2' Cs1 F2' 86.14(14) 5_655 8_675 ?
F2' Cs1 F2' 149.9(6) 7_455 8_675 ?
F3 Cs1 F3 87.62(6) 6_475 7_455 ?
F3 Cs1 F3 156.5(3) 6_475 5_655 ?
F3 Cs1 F3 87.62(6) 7_455 5_655 ?
F3 Cs1 F3 87.62(6) 6_475 8_675 ?
F3 Cs1 F3 156.5(3) 7_455 8_675 ?
F3 Cs1 F3 87.62(6) 5_655 8_675 ?
C1 B1 C1 112.4(3) 2_565 12_666 ?
C1 B1 C1 112.4(3) 2_565 11_566 ?
C1 B1 C1 103.8(6) 12_666 11_566 ?
C1 B1 C1 103.8(6) 2_565 . ?
C1 B1 C1 112.4(3) 12_666 . ?
C1 B1 C1 112.4(3) 11_566 . ?
C1' B1 C1' 109.1(6) . 2_565 ?
C1' B1 C1' 109.7(3) . 12_666 ?
C1' B1 C1' 109.7(3) 2_565 12_666 ?
C1' B1 C1' 109.7(3) . 11_566 ?
C1' B1 C1' 109.7(3) 2_565 11_566 ?
C1' B1 C1' 109.1(6) 12_666 11_566 ?
C6 C1 C2 115.9(4) . . ?
C6 C1 B1 124.2(5) . . ?
C2 C1 B1 119.8(5) . . ?
C3 C2 C1 122.2(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C7 120.1(4) . . ?
C2 C3 C7 119.0(4) . . ?
C5 C4 C3 118.0(4) . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 C8 120.1(6) . . ?
C6 C5 C8 118.6(4) . . ?
C5 C6 C1 122.2(4) . . ?
F1 C7 F3 106.0(5) . . ?
F1 C7 F2 104.9(6) . . ?
F3 C7 F2 107.0(6) . . ?
F1 C7 C3 113.8(5) . . ?
F3 C7 C3 111.5(7) . . ?
F2 C7 C3 113.1(5) . . ?
F6 C8 F4 106.6(6) . . ?
F6 C8 F5 104.5(6) . . ?
F4 C8 F5 105.1(6) . . ?
F6 C8 C5 114.0(19) . . ?
F4 C8 C5 113.8(7) . . ?
F5 C8 C5 112.0(15) . . ?
C7 F3 Cs1 134.4(6) . 5_645 ?
C8 F4 Cs1 99.7(4) . . ?
C8 F5 Cs1 118.7(5) . . ?
C6' C1' C2' 115.8(5) . . ?
C6' C1' B1 126.1(6) . . ?
C2' C1' B1 118.1(6) . . ?
C3' C2' C1' 122.3(5) . . ?
C4' C3' C2' 120.8(5) . . ?
C4' C3' C7' 119.9(5) . . ?
C2' C3' C7' 119.3(5) . . ?
C5' C4' C3' 117.7(5) . . ?
C4' C5' C6' 120.9(6) . . ?
C4' C5' C8' 119.5(6) . . ?
C6' C5' C8' 119.1(5) . . ?
C5' C6' C1' 122.2(5) . . ?
F3' C7' F1" 75.3(7) . . ?
F3' C7' F3" 111.7(12) . . ?
F1" C7' F3" 106.5(9) . . ?
F3' C7' F2' 110.7(8) . . ?
F1" C7' F2' 126.2(10) . . ?
F3" C7' F2' 19.9(12) . . ?
F3' C7' F1' 108.6(6) . . ?
F1" C7' F1' 34.8(6) . . ?
F3" C7' F1' 85.0(9) . . ?
F2' C7' F1' 103.8(7) . . ?
F3' C7' F2" 25.9(5) . . ?
F1" C7' F2" 101.1(7) . . ?
F3" C7' F2" 102.0(9) . . ?
F2' C7' F2" 93.4(9) . . ?
F1' C7' F2" 133.3(7) . . ?
F3' C7' C3' 117.2(8) . . ?
F1" C7' C3' 115.2(8) . . ?
F3" C7' C3' 121.4(13) . . ?
F2' C7' C3' 108.5(10) . . ?
F1' C7' C3' 107.1(7) . . ?
F2" C7' C3' 107.9(8) . . ?
F3' C7' Cs1 64.7(5) . 5_645 ?
F1" C7' Cs1 104.2(7) . 5_645 ?
F3" C7' Cs1 48.4(10) . 5_645 ?
F2' C7' Cs1 47.0(8) . 5_645 ?
F1' C7' Cs1 109.7(5) . 5_645 ?
F2" C7' Cs1 54.6(5) . 5_645 ?
C3' C7' Cs1 139.8(5) . 5_645 ?
F4' C8' F5' 108.2(8) . . ?
F4' C8' F6' 106.9(7) . . ?
F5' C8' F6' 106.6(7) . . ?
F4' C8' C5' 112.8(8) . . ?
F5' C8' C5' 111.5(19) . . ?
F6' C8' C5' 110(2) . . ?
F1" F1' C7' 70.1(7) . . ?
C7' F2' Cs1 114.2(9) . 5_645 ?
F2" F3' C7' 90.0(11) . . ?
F2" F3' F1" 143.7(12) . . ?
C7' F3' F1" 54.1(5) . . ?
F2" F3' Cs1 60.6(16) . 5_645 ?
C7' F3' Cs1 95.9(5) . 5_645 ?
F1" F3' Cs1 112.7(7) . 5_645 ?
F1' F1" C7' 75.1(9) . . ?
F1' F1" F3' 123.4(10) . . ?
C7' F1" F3' 50.6(4) . . ?
F3' F2" C7' 64.0(9) . . ?
F3' F2" Cs1 109.7(17) . 5_645 ?
C7' F2" Cs1 104.3(6) . 5_645 ?
C7' F3" Cs1 112.7(11) . 5_645 ?
C8' F6' Cs1 140.5(6) . . ?
Cl1S C1S Cl1S 116.2(7) 3_665 4_465 ?
Cl1S C1S Cl1S 73.8(3) 3_665 2_575 ?
Cl1S C1S Cl1S 73.8(3) 4_465 2_575 ?
Cl1S C1S Cl1S 73.8(3) 3_665 . ?
Cl1S C1S Cl1S 73.8(3) 4_465 . ?
Cl1S C1S Cl1S 116.2(7) 2_575 . ?
C1S Cl1S Cl1S 53.11(15) . 3_665 ?
C1S Cl1S Cl1S 53.10(15) . 4_465 ?
Cl1S Cl1S Cl1S 89.999(1) 3_665 4_465 ?
C1S Cl1S Cs1 99.5(3) . . ?
Cl1S Cl1S Cs1 74.39(3) 3_665 . ?
Cl1S Cl1S Cs1 74.39(3) 4_465 . ?

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
C1 B1 C1 C6 128(3) 2_565 . . . ?
C1 B1 C1 C6 7(3) 12_666 . . . ?
C1 B1 C1 C6 -110(3) 11_566 . . . ?
C1 B1 C1 C2 -47.4(7) 2_565 . . . ?
C1 B1 C1 C2 -169.1(8) 12_666 . . . ?
C1 B1 C1 C2 74.2(7) 11_566 . . . ?
C6 C1 C2 C3 2(3) . . . . ?
B1 C1 C2 C3 178.0(8) . . . . ?
C1 C2 C3 C4 -0.6(15) . . . . ?
C1 C2 C3 C7 -175.2(10) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C7 C3 C4 C5 176(2) . . . . ?
C3 C4 C5 C6 -3(5) . . . . ?
C3 C4 C5 C8 -175(2) . . . . ?
C4 C5 C6 C1 5(6) . . . . ?
C8 C5 C6 C1 177(4) . . . . ?
C2 C1 C6 C5 -4(5) . . . . ?
B1 C1 C6 C5 -180(3) . . . . ?
C4 C3 C7 F1 -97.4(8) . . . . ?
C2 C3 C7 F1 77.3(9) . . . . ?
C4 C3 C7 F3 22.4(10) . . . . ?
C2 C3 C7 F3 -163.0(8) . . . . ?
C4 C3 C7 F2 143.1(8) . . . . ?
C2 C3 C7 F2 -42.3(10) . . . . ?
C4 C5 C8 F6 -118(3) . . . . ?
C6 C5 C8 F6 70(4) . . . . ?
C4 C5 C8 F4 4(4) . . . . ?
C6 C5 C8 F4 -168(3) . . . . ?
C4 C5 C8 F5 123(3) . . . . ?
C6 C5 C8 F5 -48(4) . . . . ?
F1 C7 F3 Cs1 -112.9(6) . . . 5_645 ?
F2 C7 F3 Cs1 -1.4(10) . . . 5_645 ?
C3 C7 F3 Cs1 122.8(7) . . . 5_645 ?
F6 C8 F4 Cs1 -119.6(8) . . . . ?
F5 C8 F4 Cs1 -9.0(7) . . . . ?
C5 C8 F4 Cs1 113.8(19) . . . . ?
F6 C8 F5 Cs1 123.5(9) . . . . ?
F4 C8 F5 Cs1 11.4(9) . . . . ?
C5 C8 F5 Cs1 -112.7(14) . . . . ?
C1' B1 C1' C6' 125(3) 2_565 . . . ?
C1' B1 C1' C6' 5(3) 12_666 . . . ?
C1' B1 C1' C6' -115(3) 11_566 . . . ?
C1' B1 C1' C2' -54.0(9) 2_565 . . . ?
C1' B1 C1' C2' -174.1(10) 12_666 . . . ?
C1' B1 C1' C2' 66.2(8) 11_566 . . . ?
C6' C1' C2' C3' 1(3) . . . . ?
B1 C1' C2' C3' -180.0(9) . . . . ?
C1' C2' C3' C4' 0.9(19) . . . . ?
C1' C2' C3' C7' 179.1(12) . . . . ?
C2' C3' C4' C5' -4(3) . . . . ?
C7' C3' C4' C5' 177(3) . . . . ?
C3' C4' C5' C6' 6(6) . . . . ?
C3' C4' C5' C8' 179(3) . . . . ?
C4' C5' C6' C1' -5(8) . . . . ?
C8' C5' C6' C1' -177(4) . . . . ?
C2' C1' C6' C5' 1(6) . . . . ?
B1 C1' C6' C5' -178(4) . . . . ?
C4' C3' C7' F3' 118.0(10) . . . . ?
C2' C3' C7' F3' -60.3(12) . . . . ?
C4' C3' C7' F1" -156.2(11) . . . . ?
C2' C3' C7' F1" 25.6(14) . . . . ?
C4' C3' C7' F3" -25.2(15) . . . . ?
C2' C3' C7' F3" 156.5(12) . . . . ?
C4' C3' C7' F2' -8.3(13) . . . . ?
C2' C3' C7' F2' 173.4(11) . . . . ?
C4' C3' C7' F1' -119.8(10) . . . . ?
C2' C3' C7' F1' 62.0(12) . . . . ?
C4' C3' C7' F2" 91.7(11) . . . . ?
C2' C3' C7' F2" -86.6(11) . . . . ?
C4' C3' C7' Cs1 35.8(14) . . . 5_645 ?
C2' C3' C7' Cs1 -142.4(9) . . . 5_645 ?
C4' C5' C8' F4' -1(5) . . . . ?
C6' C5' C8' F4' 171(4) . . . . ?
C4' C5' C8' F5' -124(3) . . . . ?
C6' C5' C8' F5' 49(5) . . . . ?
C4' C5' C8' F6' 118(4) . . . . ?
C6' C5' C8' F6' -69(5) . . . . ?
F3' C7' F1' F1" 17.6(14) . . . . ?
F3" C7' F1' F1" 128.9(16) . . . . ?
F2' C7' F1' F1" 135.5(15) . . . . ?
F2" C7' F1' F1" 27.2(16) . . . . ?
C3' C7' F1' F1" -109.8(13) . . . . ?
Cs1 C7' F1' F1" 86.6(13) 5_645 . . . ?
F3' C7' F2' Cs1 12.1(11) . . . 5_645 ?
F1" C7' F2' Cs1 -74.5(12) . . . 5_645 ?
F3" C7' F2' Cs1 -85(4) . . . 5_645 ?
F1' C7' F2' Cs1 -104.3(8) . . . 5_645 ?
F2" C7' F2' Cs1 31.9(9) . . . 5_645 ?
C3' C7' F2' Cs1 142.1(8) . . . 5_645 ?
F1" C7' F3' F2" 174.3(18) . . . . ?
F3" C7' F3' F2" 72.0(19) . . . . ?
F2' C7' F3' F2" 50.6(19) . . . . ?
F1' C7' F3' F2" 164.0(16) . . . . ?
C3' C7' F3' F2" -74.6(18) . . . . ?
Cs1 C7' F3' F2" 60.4(16) 5_645 . . . ?
F3" C7' F3' F1" -102.3(10) . . . . ?
F2' C7' F3' F1" -123.6(11) . . . . ?
F1' C7' F3' F1" -10.3(9) . . . . ?
F2" C7' F3' F1" -174.3(18) . . . . ?
C3' C7' F3' F1" 111.1(9) . . . . ?
Cs1 C7' F3' F1" -113.9(7) 5_645 . . . ?
F1" C7' F3' Cs1 113.9(7) . . . 5_645 ?
F3" C7' F3' Cs1 11.6(11) . . . 5_645 ?
F2' C7' F3' Cs1 -9.8(9) . . . 5_645 ?
F1' C7' F3' Cs1 103.6(6) . . . 5_645 ?
F2" C7' F3' Cs1 -60.4(16) . . . 5_645 ?
C3' C7' F3' Cs1 -135.0(5) . . . 5_645 ?
C7' F1' F1" F3' -15.9(13) . . . . ?
F3' C7' F1" F1' -162.7(14) . . . . ?
F3" C7' F1" F1' -54.0(16) . . . . ?
F2' C7' F1" F1' -57.6(16) . . . . ?
F2" C7' F1" F1' -160.2(12) . . . . ?
C3' C7' F1" F1' 83.7(14) . . . . ?
Cs1 C7' F1" F1' -104.2(11) 5_645 . . . ?
F3" C7' F1" F3' 108.7(13) . . . . ?
F2' C7' F1" F3' 105.2(11) . . . . ?
F1' C7' F1" F3' 162.7(14) . . . . ?
F2" C7' F1" F3' 2.5(8) . . . . ?
C3' C7' F1" F3' -113.5(9) . . . . ?
Cs1 C7' F1" F3' 58.5(6) 5_645 . . . ?
F2" F3' F1" F1' 10(4) . . . . ?
C7' F3' F1" F1' 20.1(16) . . . . ?
Cs1 F3' F1" F1' -60.4(19) 5_645 . . . ?
F2" F3' F1" C7' -10(3) . . . . ?
Cs1 F3' F1" C7' -80.5(7) 5_645 . . . ?
F1" F3' F2" C7' 8(3) . . . . ?
Cs1 F3' F2" C7' 96.8(7) 5_645 . . . ?
C7' F3' F2" Cs1 -96.8(7) . . . 5_645 ?
F1" F3' F2" Cs1 -89(3) . . . 5_645 ?
F1" C7' F2" F3' -5.6(18) . . . . ?
F3" C7' F2" F3' -115(2) . . . . ?
F2' C7' F2" F3' -133.6(17) . . . . ?
F1' C7' F2" F3' -21(2) . . . . ?
C3' C7' F2" F3' 115.7(16) . . . . ?
Cs1 C7' F2" F3' -105.2(17) 5_645 . . . ?
F3' C7' F2" Cs1 105.2(17) . . . 5_645 ?
F1" C7' F2" Cs1 99.6(8) . . . 5_645 ?
F3" C7' F2" Cs1 -10.2(12) . . . 5_645 ?
F2' C7' F2" Cs1 -28.3(9) . . . 5_645 ?
F1' C7' F2" Cs1 84.2(9) . . . 5_645 ?
C3' C7' F2" Cs1 -139.1(4) . . . 5_645 ?
F3' C7' F3" Cs1 -14.1(14) . . . 5_645 ?
F1" C7' F3" Cs1 -94.5(10) . . . 5_645 ?
F2' C7' F3" Cs1 77(4) . . . 5_645 ?
F1' C7' F3" Cs1 -122.1(11) . . . 5_645 ?
F2" C7' F3" Cs1 11.1(13) . . . 5_645 ?
C3' C7' F3" Cs1 130.9(10) . . . 5_645 ?
F4' C8' F6' Cs1 13.9(17) . . . . ?
F5' C8' F6' Cs1 129.5(15) . . . . ?
C5' C8' F6' Cs1 -109.2(15) . . . . ?
Cl1S C1S Cl1S Cl1S -124.3(4) 4_465 . . 3_665 ?
Cl1S C1S Cl1S Cl1S -62.1(2) 2_575 . . 3_665 ?
Cl1S C1S Cl1S Cl1S 124.3(4) 3_665 . . 4_465 ?
Cl1S C1S Cl1S Cl1S 62.1(2) 2_575 . . 4_465 ?
Cl1S C1S Cl1S Cs1 62.1(2) 3_665 . . . ?
Cl1S C1S Cl1S Cs1 -62.1(2) 4_465 . . . ?
Cl1S C1S Cl1S Cs1 0.002(0) 2_575 . . . ?

_refine_diff_density_max         0.936
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.102

