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

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

data_Tol
_database_code_depnum_ccdc_archive 'CCDC 1883339'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-08 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         'C28 H14 B2 F10 O5'
_chemical_formula_sum            'C28 H14 B2 F10 O5'
_chemical_formula_weight         642.01

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

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

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

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

_cell_length_a                   13.1277(5)
_cell_length_b                   23.5508(10)
_cell_length_c                   8.6572(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.0870(10)
_cell_angle_gamma                90
_cell_volume                     2584.27(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6695
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.982
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19002
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.607
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5894
_reflns_number_gt                4190
_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)+(0.0514P)²+1.0727P] 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         5894
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
C06 C 1.08183(17) 0.36788(9) 1.0966(3) 0.0319(5) Uani 1 1 d . . . . .
H06A H 1.1563 0.3785 1.1163 0.048 Uiso 1 1 calc R U . . .
H06B H 1.0731 0.3277 1.0663 0.048 Uiso 1 1 calc R U . . .
H06C H 1.0585 0.3741 1.1940 0.048 Uiso 1 1 calc R U . . .
F06 F 0.73698(8) 0.67971(5) 0.20300(15) 0.0320(3) Uani 1 1 d . . . . .
F07 F 0.85121(9) 0.76027(5) 0.10952(16) 0.0363(3) Uani 1 1 d . . . . .
F08 F 1.06341(9) 0.76600(6) 0.24212(17) 0.0402(3) Uani 1 1 d . . . . .
F09 F 1.15734(9) 0.68988(6) 0.46795(16) 0.0384(3) Uani 1 1 d . . . . .
F10 F 1.04688(8) 0.60840(5) 0.56174(14) 0.0302(3) Uani 1 1 d . . . . .
F05 F 0.77006(8) 0.44982(5) 0.16962(16) 0.0332(3) Uani 1 1 d . . . . .
F04 F 0.66999(10) 0.37378(6) -0.04747(17) 0.0391(3) Uani 1 1 d . . . . .
F02 F 0.34803(9) 0.42093(6) 0.06296(15) 0.0344(3) Uani 1 1 d . . . . .
F01 F 0.44308(8) 0.49852(5) 0.27101(14) 0.0301(3) Uani 1 1 d . . . . .
F03 F 0.46027(10) 0.35812(6) -0.10295(16) 0.0382(3) Uani 1 1 d . . . . .
C05 C 1.01644(16) 0.40387(8) 0.9629(2) 0.0236(4) Uani 1 1 d . . . . .
C04 C 0.90846(16) 0.39378(9) 0.9030(2) 0.0269(5) Uani 1 1 d . . . . .
H04A H 0.8761 0.3642 0.9480 0.032 Uiso 1 1 calc R U . . .
C03 C 0.84796(15) 0.42599(8) 0.7795(2) 0.0241(4) Uani 1 1 d . . . . .
H03A H 0.7750 0.4179 0.7382 0.029 Uiso 1 1 calc R U . . .
C02 C 0.89430(14) 0.47030(8) 0.7158(2) 0.0197(4) Uani 1 1 d . . . . .
C01 C 0.83168(14) 0.50576(8) 0.5872(2) 0.0186(4) Uani 1 1 d . . . . .
O04 O 0.87112(10) 0.55366(6) 0.56210(16) 0.0215(3) Uani 1 1 d . . . . .
B02 B 0.80908(16) 0.59180(9) 0.4281(3) 0.0187(4) Uani 1 1 d . . . . .
O03 O 0.73365(10) 0.62465(5) 0.51088(16) 0.0215(3) Uani 1 1 d . . . . .
C15 C 0.63873(14) 0.60756(8) 0.4922(2) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.56634(15) 0.64224(8) 0.5553(2) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.60239(16) 0.69062(9) 0.6450(3) 0.0276(5) Uani 1 1 d . . . . .
H17A H 0.6735 0.7026 0.6605 0.033 Uiso 1 1 calc R U . . .
C18 C 0.53490(17) 0.72128(9) 0.7116(3) 0.0310(5) Uani 1 1 d . . . . .
H18A H 0.5602 0.7541 0.7736 0.037 Uiso 1 1 calc R U . . .
C19 C 0.42998(16) 0.70472(9) 0.6892(2) 0.0263(4) Uani 1 1 d . . . . .
C20 C 0.35720(19) 0.73837(11) 0.7636(3) 0.0401(6) Uani 1 1 d . . . . .
H20A H 0.2996 0.7139 0.7766 0.060 Uiso 1 1 calc R U . . .
H20B H 0.3280 0.7705 0.6940 0.060 Uiso 1 1 calc R U . . .
H20C H 0.3967 0.7526 0.8684 0.060 Uiso 1 1 calc R U . . .
C07 C 1.06155(15) 0.44797(9) 0.8976(2) 0.0230(4) Uani 1 1 d . . . . .
H07A H 1.1350 0.4551 0.9365 0.028 Uiso 1 1 calc R U . . .
C08 C 1.00191(15) 0.48175(8) 0.7770(2) 0.0210(4) Uani 1 1 d . . . . .
H08A H 1.0337 0.5125 0.7359 0.025 Uiso 1 1 calc R U . . .
C23 C 0.88544(14) 0.63909(8) 0.3839(2) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.84147(14) 0.68008(8) 0.2701(2) 0.0200(4) Uani 1 1 d . . . . .
C25 C 0.89853(15) 0.72223(8) 0.2213(2) 0.0227(4) Uani 1 1 d . . . . .
C26 C 1.00573(15) 0.72553(8) 0.2885(3) 0.0245(4) Uani 1 1 d . . . . .
C27 C 1.05259(14) 0.68667(9) 0.4024(2) 0.0237(4) Uani 1 1 d . . . . .
C28 C 0.99336(14) 0.64478(8) 0.4481(2) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.46146(15) 0.62536(8) 0.5303(2) 0.0215(4) Uani 1 1 d . . . . .
H22A H 0.4362 0.5927 0.4679 0.026 Uiso 1 1 calc R U . . .
C21 C 0.39462(15) 0.65661(9) 0.5973(2) 0.0238(4) Uani 1 1 d . . . . .
H21A H 0.3232 0.6450 0.5802 0.029 Uiso 1 1 calc R U . . .
O02 O 0.60474(10) 0.56044(5) 0.42460(16) 0.0214(3) Uani 1 1 d . . . . .
B01 B 0.67872(16) 0.52418(9) 0.3556(3) 0.0188(4) Uani 1 1 d . . . . .
O05 O 0.74921(9) 0.55877(5) 0.30222(15) 0.0184(3) Uani 1 1 d . . . . .
C09 C 0.61201(14) 0.47924(8) 0.2283(2) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.66460(14) 0.44527(8) 0.1433(2) 0.0221(4) Uani 1 1 d . . . . .
C13 C 0.61518(16) 0.40535(9) 0.0320(2) 0.0247(4) Uani 1 1 d . . . . .
C12 C 0.50790(16) 0.39740(9) 0.0037(2) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.45209(14) 0.42911(9) 0.0861(2) 0.0236(4) Uani 1 1 d . . . . .
C10 C 0.50406(14) 0.46930(8) 0.1952(2) 0.0203(4) Uani 1 1 d . . . . .
O01 O 0.74075(10) 0.48894(5) 0.50659(15) 0.0206(3) 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
C06 C05 1.509(3) . ?
F06 C24 1.343(2) . ?
F07 C25 1.346(2) . ?
F08 C26 1.342(2) . ?
F09 C27 1.346(2) . ?
F10 C28 1.355(2) . ?
F05 C14 1.348(2) . ?
F04 C13 1.342(2) . ?
F02 C11 1.342(2) . ?
F01 C10 1.348(2) . ?
F03 C12 1.341(2) . ?
C05 C07 1.387(3) . ?
C05 C04 1.397(3) . ?
C04 C03 1.381(3) . ?
C03 C02 1.392(3) . ?
C02 C08 1.400(3) . ?
C02 C01 1.462(3) . ?
C01 O01 1.279(2) . ?
C01 O04 1.283(2) . ?
O04 B02 1.525(2) . ?
B02 O05 1.401(2) . ?
B02 O03 1.569(2) . ?
B02 C23 1.610(3) . ?
O03 C15 1.279(2) . ?
C15 O02 1.280(2) . ?
C15 C16 1.462(3) . ?
C16 C17 1.391(3) . ?
C16 C22 1.395(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.396(3) . ?
C19 C21 1.393(3) . ?
C19 C20 1.508(3) . ?
C07 C08 1.382(3) . ?
C23 C28 1.387(2) . ?
C23 C24 1.393(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.378(3) . ?
C26 C27 1.369(3) . ?
C27 C28 1.376(3) . ?
C22 C21 1.383(3) . ?
O02 B01 1.527(2) . ?
B01 O05 1.398(2) . ?
B01 O01 1.583(2) . ?
B01 C09 1.612(3) . ?
C09 C14 1.387(3) . ?
C09 C10 1.391(3) . ?
C14 C13 1.381(3) . ?
C13 C12 1.378(3) . ?
C12 C11 1.369(3) . ?
C11 C10 1.385(3) . ?

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
C07 C05 C04 118.38(18) . . ?
C07 C05 C06 121.02(18) . . ?
C04 C05 C06 120.60(19) . . ?
C03 C04 C05 121.18(19) . . ?
C04 C03 C02 119.73(18) . . ?
C03 C02 C08 119.77(17) . . ?
C03 C02 C01 120.86(17) . . ?
C08 C02 C01 119.36(17) . . ?
O01 C01 O04 122.72(17) . . ?
O01 C01 C02 119.91(17) . . ?
O04 C01 C02 117.36(16) . . ?
C01 O04 B02 119.19(14) . . ?
O05 B02 O04 110.18(15) . . ?
O05 B02 O03 109.63(15) . . ?
O04 B02 O03 102.61(15) . . ?
O05 B02 C23 117.21(17) . . ?
O04 B02 C23 110.25(15) . . ?
O03 B02 C23 105.88(15) . . ?
C15 O03 B02 119.79(15) . . ?
O03 C15 O02 122.90(17) . . ?
O03 C15 C16 118.91(17) . . ?
O02 C15 C16 118.16(16) . . ?
C17 C16 C22 119.89(18) . . ?
C17 C16 C15 120.43(17) . . ?
C22 C16 C15 119.63(17) . . ?
C18 C17 C16 120.00(19) . . ?
C17 C18 C19 120.9(2) . . ?
C21 C19 C18 118.47(19) . . ?
C21 C19 C20 121.2(2) . . ?
C18 C19 C20 120.4(2) . . ?
C08 C07 C05 121.40(18) . . ?
C07 C08 C02 119.51(18) . . ?
C28 C23 C24 114.13(17) . . ?
C28 C23 B02 127.27(17) . . ?
C24 C23 B02 118.60(16) . . ?
F06 C24 C25 116.66(17) . . ?
F06 C24 C23 119.33(16) . . ?
C25 C24 C23 124.01(17) . . ?
F07 C25 C24 121.00(17) . . ?
F07 C25 C26 119.70(17) . . ?
C24 C25 C26 119.30(18) . . ?
F08 C26 C27 120.51(18) . . ?
F08 C26 C25 120.50(18) . . ?
C27 C26 C25 118.99(18) . . ?
F09 C27 C26 118.96(18) . . ?
F09 C27 C28 120.71(18) . . ?
C26 C27 C28 120.33(17) . . ?
F10 C28 C27 115.91(16) . . ?
F10 C28 C23 120.85(17) . . ?
C27 C28 C23 123.24(17) . . ?
C21 C22 C16 119.48(18) . . ?
C22 C21 C19 121.26(18) . . ?
C15 O02 B01 118.84(15) . . ?
O05 B01 O02 110.27(16) . . ?
O05 B01 O01 109.62(15) . . ?
O02 B01 O01 102.28(14) . . ?
O05 B01 C09 116.45(17) . . ?
O02 B01 C09 110.29(15) . . ?
O01 B01 C09 106.93(15) . . ?
B01 O05 B02 110.61(15) . . ?
C14 C09 C10 114.51(17) . . ?
C14 C09 B01 118.98(16) . . ?
C10 C09 B01 126.49(17) . . ?
F05 C14 C13 116.59(17) . . ?
F05 C14 C09 119.73(17) . . ?
C13 C14 C09 123.68(18) . . ?
F04 C13 C12 119.53(18) . . ?
F04 C13 C14 121.16(17) . . ?
C12 C13 C14 119.31(18) . . ?
F03 C12 C11 121.19(18) . . ?
F03 C12 C13 119.21(19) . . ?
C11 C12 C13 119.59(18) . . ?
F02 C11 C12 120.40(18) . . ?
F02 C11 C10 120.08(18) . . ?
C12 C11 C10 119.51(17) . . ?
F01 C10 C11 115.55(16) . . ?
F01 C10 C09 121.06(17) . . ?
C11 C10 C09 123.38(18) . . ?
C01 O01 B01 119.64(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
C07 C05 C04 C03 1.3(3) . . . . ?
C06 C05 C04 C03 -179.3(2) . . . . ?
C05 C04 C03 C02 -1.7(3) . . . . ?
C04 C03 C02 C08 0.2(3) . . . . ?
C04 C03 C02 C01 -178.80(19) . . . . ?
C03 C02 C01 O01 -16.3(3) . . . . ?
C08 C02 C01 O01 164.65(17) . . . . ?
C03 C02 C01 O04 162.62(18) . . . . ?
C08 C02 C01 O04 -16.4(3) . . . . ?
O01 C01 O04 B02 -1.7(3) . . . . ?
C02 C01 O04 B02 179.39(16) . . . . ?
C01 O04 B02 O05 -32.1(2) . . . . ?
C01 O04 B02 O03 84.57(18) . . . . ?
C01 O04 B02 C23 -163.02(16) . . . . ?
O05 B02 O03 C15 19.5(2) . . . . ?
O04 B02 O03 C15 -97.61(18) . . . . ?
C23 B02 O03 C15 146.77(16) . . . . ?
B02 O03 C15 O02 8.9(3) . . . . ?
B02 O03 C15 C16 -173.24(16) . . . . ?
O03 C15 C16 C17 -5.1(3) . . . . ?
O02 C15 C16 C17 172.92(18) . . . . ?
O03 C15 C16 C22 177.46(17) . . . . ?
O02 C15 C16 C22 -4.6(3) . . . . ?
C22 C16 C17 C18 1.1(3) . . . . ?
C15 C16 C17 C18 -176.35(19) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C21 -0.3(3) . . . . ?
C17 C18 C19 C20 179.6(2) . . . . ?
C04 C05 C07 C08 0.5(3) . . . . ?
C06 C05 C07 C08 -178.89(19) . . . . ?
C05 C07 C08 C02 -2.0(3) . . . . ?
C03 C02 C08 C07 1.6(3) . . . . ?
C01 C02 C08 C07 -179.40(18) . . . . ?
O05 B02 C23 C28 -124.0(2) . . . . ?
O04 B02 C23 C28 3.1(3) . . . . ?
O03 B02 C23 C28 113.4(2) . . . . ?
O05 B02 C23 C24 56.7(2) . . . . ?
O04 B02 C23 C24 -176.23(16) . . . . ?
O03 B02 C23 C24 -65.9(2) . . . . ?
C28 C23 C24 F06 -178.15(16) . . . . ?
B02 C23 C24 F06 1.2(3) . . . . ?
C28 C23 C24 C25 1.3(3) . . . . ?
B02 C23 C24 C25 -179.35(18) . . . . ?
F06 C24 C25 F07 -1.2(3) . . . . ?
C23 C24 C25 F07 179.37(18) . . . . ?
F06 C24 C25 C26 178.60(18) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
F07 C25 C26 F08 -0.7(3) . . . . ?
C24 C25 C26 F08 179.50(19) . . . . ?
F07 C25 C26 C27 179.75(19) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
F08 C26 C27 F09 0.4(3) . . . . ?
C25 C26 C27 F09 179.95(18) . . . . ?
F08 C26 C27 C28 -179.16(18) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
F09 C27 C28 F10 0.5(3) . . . . ?
C26 C27 C28 F10 -179.95(18) . . . . ?
F09 C27 C28 C23 -179.44(18) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C24 C23 C28 F10 179.16(17) . . . . ?
B02 C23 C28 F10 -0.2(3) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
B02 C23 C28 C27 179.78(19) . . . . ?
C17 C16 C22 C21 -0.9(3) . . . . ?
C15 C16 C22 C21 176.61(18) . . . . ?
C16 C22 C21 C19 0.0(3) . . . . ?
C18 C19 C21 C22 0.6(3) . . . . ?
C20 C19 C21 C22 -179.3(2) . . . . ?
O03 C15 O02 B01 -3.1(3) . . . . ?
C16 C15 O02 B01 178.97(16) . . . . ?
C15 O02 B01 O05 -31.1(2) . . . . ?
C15 O02 B01 O01 85.39(18) . . . . ?
C15 O02 B01 C09 -161.14(16) . . . . ?
O02 B01 O05 B02 59.06(19) . . . . ?
O01 B01 O05 B02 -52.81(19) . . . . ?
C09 B01 O05 B02 -174.31(16) . . . . ?
O04 B02 O05 B01 59.36(19) . . . . ?
O03 B02 O05 B01 -52.85(19) . . . . ?
C23 B02 O05 B01 -173.51(16) . . . . ?
O05 B01 C09 C14 48.5(2) . . . . ?
O02 B01 C09 C14 175.14(16) . . . . ?
O01 B01 C09 C14 -74.4(2) . . . . ?
O05 B01 C09 C10 -133.07(19) . . . . ?
O02 B01 C09 C10 -6.4(3) . . . . ?
O01 B01 C09 C10 104.0(2) . . . . ?
C10 C09 C14 F05 -177.75(17) . . . . ?
B01 C09 C14 F05 0.8(3) . . . . ?
C10 C09 C14 C13 1.2(3) . . . . ?
B01 C09 C14 C13 179.79(19) . . . . ?
F05 C14 C13 F04 -1.3(3) . . . . ?
C09 C14 C13 F04 179.68(18) . . . . ?
F05 C14 C13 C12 177.89(18) . . . . ?
C09 C14 C13 C12 -1.1(3) . . . . ?
F04 C13 C12 F03 0.1(3) . . . . ?
C14 C13 C12 F03 -179.18(18) . . . . ?
F04 C13 C12 C11 179.22(19) . . . . ?
C14 C13 C12 C11 0.0(3) . . . . ?
F03 C12 C11 F02 0.8(3) . . . . ?
C13 C12 C11 F02 -178.32(18) . . . . ?
F03 C12 C11 C10 -179.97(18) . . . . ?
C13 C12 C11 C10 0.9(3) . . . . ?
F02 C11 C10 F01 -0.7(3) . . . . ?
C12 C11 C10 F01 -179.95(17) . . . . ?
F02 C11 C10 C09 178.46(17) . . . . ?
C12 C11 C10 C09 -0.8(3) . . . . ?
C14 C09 C10 F01 178.88(17) . . . . ?
B01 C09 C10 F01 0.4(3) . . . . ?
C14 C09 C10 C11 -0.3(3) . . . . ?
B01 C09 C10 C11 -178.74(18) . . . . ?
O04 C01 O01 B01 7.8(3) . . . . ?
C02 C01 O01 B01 -173.33(16) . . . . ?
O05 B01 O01 C01 19.8(2) . . . . ?
O02 B01 O01 C01 -97.21(18) . . . . ?
C09 B01 O01 C01 146.86(16) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_Ph
_database_code_depnum_ccdc_archive 'CCDC 1883340'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-08 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         'C26 H10 B2 F10 O5'
_chemical_formula_sum            'C26 H10 B2 F10 O5'
_chemical_formula_weight         613.96

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'

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

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

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

_cell_length_a                   8.0225(15)
_cell_length_b                   11.695(2)
_cell_length_c                   13.036(3)
_cell_angle_alpha                89.744(5)
_cell_angle_beta                 76.108(4)
_cell_angle_gamma                89.936(5)
_cell_volume                     1187.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4706
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.41

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26312
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.143
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5436
_reflns_number_gt                3429
_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)+(0.0436P)²+0.3738P] 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         5436
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
F10 F 0.23119(17) 0.59185(11) 0.73484(9) 0.0294(3) Uani 1 1 d . . . . .
F06 F 0.32134(16) 0.43854(11) 1.05353(9) 0.0281(3) Uani 1 1 d . . . . .
F07 F 0.10949(16) 0.59369(12) 1.16177(10) 0.0321(3) Uani 1 1 d . . . . .
F05 F 0.56665(17) 0.27294(12) 0.43075(10) 0.0330(3) Uani 1 1 d . . . . .
F01 F 0.25271(18) 0.11660(11) 0.75481(10) 0.0342(4) Uani 1 1 d . . . . .
F08 F -0.05080(17) 0.74657(12) 1.06028(11) 0.0370(4) Uani 1 1 d . . . . .
O05 O 0.34446(17) 0.35640(12) 0.74226(11) 0.0166(3) Uani 1 1 d . . . . .
O04 O 0.56880(17) 0.49227(12) 0.75022(11) 0.0180(3) Uani 1 1 d . . . . .
O01 O 0.60072(17) 0.38312(12) 0.60546(11) 0.0185(3) Uani 1 1 d . . . . .
O03 O 0.49714(17) 0.33811(12) 0.87874(11) 0.0187(3) Uani 1 1 d . . . . .
F09 F 0.01206(18) 0.74403(12) 0.84570(11) 0.0378(4) Uani 1 1 d . . . . .
F03 F 0.20463(19) -0.03990(13) 0.43417(12) 0.0439(4) Uani 1 1 d . . . . .
F04 F 0.43189(19) 0.11600(13) 0.32736(10) 0.0420(4) Uani 1 1 d . . . . .
F02 F 0.1183(2) -0.03896(12) 0.64925(12) 0.0452(4) Uani 1 1 d . . . . .
O02 O 0.58954(18) 0.23076(12) 0.73377(11) 0.0190(3) Uani 1 1 d . . . . .
C01 C 0.6344(2) 0.47341(18) 0.65243(16) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.5723(3) 0.24873(18) 0.83195(17) 0.0188(5) Uani 1 1 d . . . . .
C15 C 0.6419(3) 0.16525(18) 0.89472(16) 0.0189(5) Uani 1 1 d . . . . .
C02 C 0.7562(3) 0.55565(18) 0.59175(17) 0.0181(5) Uani 1 1 d . . . . .
C03 C 0.7985(3) 0.55160(19) 0.48208(17) 0.0202(5) Uani 1 1 d . . . . .
H00A H 0.7475 0.4959 0.4464 0.024 Uiso 1 1 calc R U . . .
C08 C 0.4126(2) 0.20402(18) 0.59836(16) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.2505(3) 0.51320(19) 0.99721(16) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.2032(3) 0.58870(18) 0.84105(16) 0.0200(5) Uani 1 1 d . . . . .
C25 C 0.0902(3) 0.66823(18) 0.89654(18) 0.0232(5) Uani 1 1 d . . . . .
C24 C 0.0577(3) 0.66951(19) 1.00480(18) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.4556(3) 0.19811(18) 0.48920(17) 0.0198(5) Uani 1 1 d . . . . .
C21 C 0.2871(2) 0.50737(17) 0.88809(16) 0.0170(5) Uani 1 1 d . . . . .
C09 C 0.2991(3) 0.12055(19) 0.64840(17) 0.0223(5) Uani 1 1 d . . . . .
C07 C 0.8309(3) 0.63699(18) 0.64489(18) 0.0232(5) Uani 1 1 d . . . . .
H00B H 0.7999 0.6409 0.7199 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2289(3) 0.03906(19) 0.59553(19) 0.0266(5) Uani 1 1 d . . . . .
C23 C 0.1390(3) 0.59203(19) 1.05546(16) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.3877(3) 0.1172(2) 0.43349(17) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.2734(3) 0.03840(19) 0.48719(19) 0.0273(6) Uani 1 1 d . . . . .
C16 C 0.5979(3) 0.1710(2) 1.00472(18) 0.0253(5) Uani 1 1 d . . . . .
H00C H 0.5245 0.2300 1.0396 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6621(3) 0.0901(2) 1.06232(19) 0.0304(6) Uani 1 1 d . . . . .
H00D H 0.6324 0.0930 1.1373 0.036 Uiso 1 1 calc R U . . .
C05 C 0.9923(3) 0.7079(2) 0.47736(19) 0.0272(6) Uani 1 1 d . . . . .
H01A H 1.0746 0.7599 0.4381 0.033 Uiso 1 1 calc R U . . .
C04 C 0.9152(3) 0.6291(2) 0.42497(18) 0.0253(5) Uani 1 1 d . . . . .
H01B H 0.9423 0.6282 0.3499 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7493(3) 0.0792(2) 0.84345(18) 0.0265(5) Uani 1 1 d . . . . .
H01C H 0.7781 0.0750 0.7685 0.032 Uiso 1 1 calc R U . . .
C06 C 0.9507(3) 0.7117(2) 0.5866(2) 0.0297(6) Uani 1 1 d . . . . .
H01D H 1.0048 0.7661 0.6218 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8139(3) 0.0000(2) 0.9026(2) 0.0347(6) Uani 1 1 d . . . . .
H01E H 0.8893 -0.0582 0.8683 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7690(3) 0.0052(2) 1.0115(2) 0.0339(6) Uani 1 1 d . . . . .
H01F H 0.8124 -0.0503 1.0518 0.041 Uiso 1 1 calc R U . . .
B02 B 0.4135(3) 0.4196(2) 0.81332(19) 0.0173(5) Uani 1 1 d . . . . .
B01 B 0.4748(3) 0.2980(2) 0.67065(19) 0.0175(5) 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
F10 C26 1.349(2) . ?
F06 C22 1.349(2) . ?
F07 C23 1.349(2) . ?
F05 C13 1.345(2) . ?
F01 C09 1.348(2) . ?
F08 C24 1.340(2) . ?
O05 B02 1.401(3) . ?
O05 B01 1.402(3) . ?
O04 C01 1.277(2) . ?
O04 B02 1.567(3) . ?
O01 C01 1.284(2) . ?
O01 B01 1.522(3) . ?
O03 C14 1.287(2) . ?
O03 B02 1.533(3) . ?
F09 C25 1.346(2) . ?
F03 C11 1.346(2) . ?
F04 C12 1.343(2) . ?
F02 C10 1.345(3) . ?
O02 C14 1.272(2) . ?
O02 B01 1.581(3) . ?
C01 C02 1.460(3) . ?
C14 C15 1.465(3) . ?
C15 C20 1.389(3) . ?
C15 C16 1.394(3) . ?
C02 C03 1.389(3) . ?
C02 C07 1.397(3) . ?
C03 C04 1.384(3) . ?
C03 H00A 0.9500 . ?
C08 C13 1.383(3) . ?
C08 C09 1.385(3) . ?
C08 B01 1.607(3) . ?
C22 C23 1.380(3) . ?
C22 C21 1.384(3) . ?
C26 C25 1.378(3) . ?
C26 C21 1.387(3) . ?
C25 C24 1.372(3) . ?
C24 C23 1.372(3) . ?
C13 C12 1.385(3) . ?
C21 B02 1.602(3) . ?
C09 C10 1.376(3) . ?
C07 C06 1.382(3) . ?
C07 H00B 0.9500 . ?
C10 C11 1.371(3) . ?
C12 C11 1.366(3) . ?
C16 C17 1.380(3) . ?
C16 H00C 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H00D 0.9500 . ?
C05 C04 1.381(3) . ?
C05 C06 1.383(3) . ?
C05 H01A 0.9500 . ?
C04 H01B 0.9500 . ?
C20 C19 1.381(3) . ?
C20 H01C 0.9500 . ?
C06 H01D 0.9500 . ?
C19 C18 1.380(4) . ?
C19 H01E 0.9500 . ?
C18 H01F 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
B02 O05 B01 110.47(16) . . ?
C01 O04 B02 120.89(17) . . ?
C01 O01 B01 117.33(16) . . ?
C14 O03 B02 117.22(16) . . ?
C14 O02 B01 120.23(16) . . ?
O04 C01 O01 122.58(19) . . ?
O04 C01 C02 119.12(19) . . ?
O01 C01 C02 118.28(18) . . ?
O02 C14 O03 122.70(19) . . ?
O02 C14 C15 119.05(19) . . ?
O03 C14 C15 118.25(19) . . ?
C20 C15 C16 120.5(2) . . ?
C20 C15 C14 119.24(19) . . ?
C16 C15 C14 120.23(19) . . ?
C03 C02 C07 120.6(2) . . ?
C03 C02 C01 119.9(2) . . ?
C07 C02 C01 119.47(19) . . ?
C04 C03 C02 119.7(2) . . ?
C04 C03 H00A 120.2 . . ?
C02 C03 H00A 120.2 . . ?
C13 C08 C09 114.82(19) . . ?
C13 C08 B01 127.20(19) . . ?
C09 C08 B01 117.95(18) . . ?
F06 C22 C23 115.75(18) . . ?
F06 C22 C21 120.80(18) . . ?
C23 C22 C21 123.4(2) . . ?
F10 C26 C25 116.73(19) . . ?
F10 C26 C21 119.38(18) . . ?
C25 C26 C21 123.9(2) . . ?
F09 C25 C24 120.03(19) . . ?
F09 C25 C26 120.7(2) . . ?
C24 C25 C26 119.3(2) . . ?
F08 C24 C23 120.4(2) . . ?
F08 C24 C25 120.2(2) . . ?
C23 C24 C25 119.34(19) . . ?
F05 C13 C08 121.02(19) . . ?
F05 C13 C12 116.01(19) . . ?
C08 C13 C12 123.0(2) . . ?
C22 C21 C26 114.34(19) . . ?
C22 C21 B02 127.39(19) . . ?
C26 C21 B02 118.27(18) . . ?
F01 C09 C10 116.7(2) . . ?
F01 C09 C08 119.57(19) . . ?
C10 C09 C08 123.7(2) . . ?
C06 C07 C02 118.9(2) . . ?
C06 C07 H00B 120.6 . . ?
C02 C07 H00B 120.6 . . ?
F02 C10 C11 120.4(2) . . ?
F02 C10 C09 120.5(2) . . ?
C11 C10 C09 119.1(2) . . ?
F07 C23 C24 119.72(19) . . ?
F07 C23 C22 120.6(2) . . ?
C24 C23 C22 119.7(2) . . ?
F04 C12 C11 119.8(2) . . ?
F04 C12 C13 120.7(2) . . ?
C11 C12 C13 119.5(2) . . ?
F03 C11 C12 120.3(2) . . ?
F03 C11 C10 119.9(2) . . ?
C12 C11 C10 119.9(2) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H00C 120.4 . . ?
C15 C16 H00C 120.4 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H00D 119.9 . . ?
C16 C17 H00D 119.9 . . ?
C04 C05 C06 120.5(2) . . ?
C04 C05 H01A 119.8 . . ?
C06 C05 H01A 119.8 . . ?
C05 C04 C03 119.8(2) . . ?
C05 C04 H01B 120.1 . . ?
C03 C04 H01B 120.1 . . ?
C19 C20 C15 119.3(2) . . ?
C19 C20 H01C 120.4 . . ?
C15 C20 H01C 120.4 . . ?
C07 C06 C05 120.5(2) . . ?
C07 C06 H01D 119.8 . . ?
C05 C06 H01D 119.8 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H01E 119.9 . . ?
C20 C19 H01E 119.9 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H01F 119.7 . . ?
C19 C18 H01F 119.7 . . ?
O05 B02 O03 109.55(18) . . ?
O05 B02 O04 109.31(17) . . ?
O03 B02 O04 103.15(15) . . ?
O05 B02 C21 116.78(17) . . ?
O03 B02 C21 110.91(17) . . ?
O04 B02 C21 106.20(17) . . ?
O05 B01 O01 109.97(18) . . ?
O05 B01 O02 109.25(17) . . ?
O01 B01 O02 102.82(16) . . ?
O05 B01 C08 116.07(18) . . ?
O01 B01 C08 112.25(17) . . ?
O02 B01 C08 105.50(16) . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_C6F5
_database_code_depnum_ccdc_archive 'CCDC 1883342'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-08 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         'C26 B2 F20 O5'
_chemical_formula_sum            'C26 B2 F20 O5'
_chemical_formula_weight         793.88

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'
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'

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

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

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

_cell_length_a                   9.397(3)
_cell_length_b                   12.429(3)
_cell_length_c                   12.801(4)
_cell_angle_alpha                64.642(6)
_cell_angle_beta                 74.280(7)
_cell_angle_gamma                86.374(7)
_cell_volume                     1298.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5245
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.68

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.998
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29750
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         28.768
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6711
_reflns_number_gt                3626
_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)+(0.0551P)²+0.7672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6711
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
F20 F 0.29506(17) 0.57163(14) -0.04875(14) 0.0356(4) Uani 1 1 d . . . . .
F19 F 0.16361(18) 0.64291(14) -0.22462(14) 0.0396(4) Uani 1 1 d . . . . .
F16 F 0.07364(19) 0.18310(14) 0.10930(15) 0.0396(4) Uani 1 1 d . . . . .
F05 F -0.06044(18) 0.08483(14) 0.40875(14) 0.0404(4) Uani 1 1 d . . . . .
F06 F 0.44299(19) 0.62464(14) 0.12746(15) 0.0407(4) Uani 1 1 d . . . . .
F18 F -0.01442(19) 0.48761(16) -0.23731(15) 0.0442(5) Uani 1 1 d . . . . .
F10 F 0.5349(2) 0.28997(15) 0.45694(15) 0.0434(4) Uani 1 1 d . . . . .
F17 F -0.06576(19) 0.25942(16) -0.06464(16) 0.0455(5) Uani 1 1 d . . . . .
O05 O 0.33994(19) 0.41370(15) 0.16070(15) 0.0259(4) Uani 1 1 d . . . . .
F15 F 0.5397(2) 0.13881(16) 0.00493(15) 0.0507(5) Uani 1 1 d . . . . .
O03 O 0.36888(19) 0.22584(15) 0.14659(16) 0.0279(4) Uani 1 1 d . . . . .
O04 O 0.13746(19) 0.26334(15) 0.26629(16) 0.0275(4) Uani 1 1 d . . . . .
F09 F 0.6968(2) 0.43252(17) 0.49574(16) 0.0504(5) Uani 1 1 d . . . . .
F07 F 0.6038(2) 0.76420(15) 0.16896(16) 0.0475(5) Uani 1 1 d . . . . .
F01 F 0.0513(2) 0.37259(17) 0.52899(17) 0.0497(5) Uani 1 1 d . . . . .
F08 F 0.7290(2) 0.67114(17) 0.35255(17) 0.0513(5) Uani 1 1 d . . . . .
O02 O 0.48153(19) 0.25589(15) 0.26653(16) 0.0283(4) Uani 1 1 d . . . . .
F04 F -0.2954(2) 0.00296(17) 0.59890(15) 0.0534(5) Uani 1 1 d . . . . .
O01 O 0.2530(2) 0.30711(16) 0.37656(16) 0.0293(4) Uani 1 1 d . . . . .
F11 F 0.6335(2) 0.08163(18) 0.36977(18) 0.0589(6) Uani 1 1 d . . . . .
F14 F 0.7543(2) -0.00195(17) -0.02619(17) 0.0578(5) Uani 1 1 d . . . . .
F02 F -0.1855(2) 0.2888(2) 0.71926(17) 0.0617(6) Uani 1 1 d . . . . .
F03 F -0.3610(2) 0.1045(2) 0.75426(16) 0.0628(6) Uani 1 1 d . . . . .
F13 F 0.9058(2) -0.10559(18) 0.1404(2) 0.0656(6) Uani 1 1 d . . . . .
F12 F 0.8388(3) -0.0680(2) 0.3398(2) 0.0808(8) Uani 1 1 d . . . . .
C14 C 0.4694(3) 0.2067(2) 0.2002(2) 0.0262(6) Uani 1 1 d . . . . .
C15 C 0.5817(3) 0.1211(2) 0.1857(2) 0.0281(6) Uani 1 1 d . . . . .
C02 C 0.0051(3) 0.2302(2) 0.4634(2) 0.0257(6) Uani 1 1 d . . . . .
C21 C 0.1930(3) 0.3723(2) 0.0381(2) 0.0267(6) Uani 1 1 d . . . . .
C08 C 0.4811(3) 0.4503(2) 0.2897(2) 0.0269(6) Uani 1 1 d . . . . .
C01 C 0.1415(3) 0.2705(2) 0.3611(2) 0.0265(6) Uani 1 1 d . . . . .
C26 C 0.2109(3) 0.4899(2) -0.0506(2) 0.0268(6) Uani 1 1 d . . . . .
C25 C 0.1429(3) 0.5287(2) -0.1417(2) 0.0302(7) Uani 1 1 d . . . . .
C09 C 0.5019(3) 0.5730(2) 0.2207(2) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.5495(3) 0.4081(3) 0.3826(2) 0.0313(6) Uani 1 1 d . . . . .
C24 C 0.0514(3) 0.4514(3) -0.1485(2) 0.0324(7) Uani 1 1 d . . . . .
C07 C -0.0889(3) 0.1384(3) 0.4824(2) 0.0303(6) Uani 1 1 d . . . . .
C22 C 0.1000(3) 0.2981(2) 0.0273(2) 0.0300(6) Uani 1 1 d . . . . .
C10 C 0.5845(3) 0.6465(2) 0.2406(3) 0.0318(6) Uani 1 1 d . . . . .
C12 C 0.6323(3) 0.4790(3) 0.4046(3) 0.0341(7) Uani 1 1 d . . . . .
C23 C 0.0273(3) 0.3342(3) -0.0617(3) 0.0325(7) Uani 1 1 d . . . . .
C20 C 0.6137(3) 0.0938(2) 0.0875(3) 0.0332(7) Uani 1 1 d . . . . .
C11 C 0.6491(3) 0.6000(3) 0.3326(3) 0.0353(7) Uani 1 1 d . . . . .
C03 C -0.0292(3) 0.2800(3) 0.5450(3) 0.0333(7) Uani 1 1 d . . . . .
C06 C -0.2102(3) 0.0949(3) 0.5810(3) 0.0356(7) Uani 1 1 d . . . . .
C04 C -0.1518(3) 0.2377(3) 0.6433(3) 0.0398(8) Uani 1 1 d . . . . .
C16 C 0.6614(3) 0.0652(3) 0.2698(3) 0.0385(7) Uani 1 1 d . . . . .
C19 C 0.7232(3) 0.0193(3) 0.0711(3) 0.0397(7) Uani 1 1 d . . . . .
C05 C -0.2407(3) 0.1449(3) 0.6604(2) 0.0401(8) Uani 1 1 d . . . . .
C18 C 0.8002(3) -0.0326(3) 0.1551(3) 0.0444(8) Uani 1 1 d . . . . .
C17 C 0.7670(4) -0.0125(3) 0.2558(3) 0.0471(9) Uani 1 1 d . . . . .
B02 B 0.2655(3) 0.3289(3) 0.1476(3) 0.0268(7) Uani 1 1 d . . . . .
B01 B 0.3892(3) 0.3659(3) 0.2646(3) 0.0272(7) 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
F20 C26 1.337(3) . ?
F19 C25 1.347(3) . ?
F16 C22 1.351(3) . ?
F05 C07 1.336(3) . ?
F06 C09 1.342(3) . ?
F18 C24 1.336(3) . ?
F10 C13 1.356(3) . ?
F17 C23 1.334(3) . ?
O05 B02 1.392(4) . ?
O05 B01 1.400(4) . ?
F15 C20 1.325(3) . ?
O03 C14 1.266(3) . ?
O03 B02 1.561(3) . ?
O04 C01 1.266(3) . ?
O04 B02 1.579(3) . ?
F09 C12 1.350(3) . ?
F07 C10 1.344(3) . ?
F01 C03 1.328(3) . ?
F08 C11 1.339(3) . ?
O02 C14 1.270(3) . ?
O02 B01 1.566(3) . ?
F04 C06 1.339(3) . ?
O01 C01 1.262(3) . ?
O01 B01 1.567(3) . ?
F11 C16 1.336(3) . ?
F14 C19 1.335(3) . ?
F02 C04 1.337(3) . ?
F03 C05 1.339(3) . ?
F13 C18 1.332(3) . ?
F12 C17 1.337(4) . ?
C14 C15 1.483(4) . ?
C15 C16 1.390(4) . ?
C15 C20 1.392(4) . ?
C02 C07 1.383(4) . ?
C02 C03 1.387(4) . ?
C02 C01 1.489(4) . ?
C21 C22 1.382(4) . ?
C21 C26 1.400(4) . ?
C21 B02 1.595(4) . ?
C08 C09 1.391(4) . ?
C08 C13 1.393(4) . ?
C08 B01 1.582(4) . ?
C26 C25 1.373(4) . ?
C25 C24 1.372(4) . ?
C09 C10 1.378(4) . ?
C13 C12 1.370(4) . ?
C24 C23 1.389(4) . ?
C07 C06 1.378(4) . ?
C22 C23 1.382(4) . ?
C10 C11 1.360(4) . ?
C12 C11 1.379(4) . ?
C20 C19 1.374(4) . ?
C03 C04 1.382(4) . ?
C06 C05 1.364(4) . ?
C04 C05 1.371(5) . ?
C16 C17 1.371(4) . ?
C19 C18 1.365(4) . ?
C18 C17 1.368(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
B02 O05 B01 112.9(2) . . ?
C14 O03 B02 117.9(2) . . ?
C01 O04 B02 119.1(2) . . ?
C14 O02 B01 119.6(2) . . ?
C01 O01 B01 117.7(2) . . ?
O03 C14 O02 124.5(2) . . ?
O03 C14 C15 118.6(2) . . ?
O02 C14 C15 116.9(2) . . ?
C16 C15 C20 116.7(2) . . ?
C16 C15 C14 121.2(3) . . ?
C20 C15 C14 122.0(2) . . ?
C07 C02 C03 117.8(2) . . ?
C07 C02 C01 120.7(2) . . ?
C03 C02 C01 121.4(3) . . ?
C22 C21 C26 114.6(2) . . ?
C22 C21 B02 122.4(2) . . ?
C26 C21 B02 122.9(3) . . ?
C09 C08 C13 113.9(3) . . ?
C09 C08 B01 123.2(2) . . ?
C13 C08 B01 122.9(2) . . ?
O01 C01 O04 125.0(2) . . ?
O01 C01 C02 117.5(2) . . ?
O04 C01 C02 117.5(2) . . ?
F20 C26 C25 116.4(2) . . ?
F20 C26 C21 120.6(2) . . ?
C25 C26 C21 122.9(3) . . ?
F19 C25 C24 119.2(2) . . ?
F19 C25 C26 120.5(3) . . ?
C24 C25 C26 120.3(3) . . ?
F06 C09 C10 116.8(2) . . ?
F06 C09 C08 119.8(2) . . ?
C10 C09 C08 123.4(3) . . ?
F10 C13 C12 116.9(2) . . ?
F10 C13 C08 119.0(3) . . ?
C12 C13 C08 124.1(3) . . ?
F18 C24 C25 120.9(3) . . ?
F18 C24 C23 119.7(3) . . ?
C25 C24 C23 119.3(3) . . ?
F05 C07 C06 117.7(3) . . ?
F05 C07 C02 120.8(2) . . ?
C06 C07 C02 121.4(3) . . ?
F16 C22 C21 119.3(2) . . ?
F16 C22 C23 116.5(3) . . ?
C21 C22 C23 124.2(3) . . ?
F07 C10 C11 119.3(3) . . ?
F07 C10 C09 120.7(3) . . ?
C11 C10 C09 120.0(3) . . ?
F09 C12 C13 121.2(3) . . ?
F09 C12 C11 119.6(3) . . ?
C13 C12 C11 119.2(3) . . ?
F17 C23 C22 121.4(3) . . ?
F17 C23 C24 119.9(3) . . ?
C22 C23 C24 118.6(3) . . ?
F15 C20 C19 116.8(3) . . ?
F15 C20 C15 121.3(2) . . ?
C19 C20 C15 121.9(3) . . ?
F08 C11 C10 120.2(3) . . ?
F08 C11 C12 120.3(3) . . ?
C10 C11 C12 119.5(3) . . ?
F01 C03 C04 117.8(3) . . ?
F01 C03 C02 121.2(3) . . ?
C04 C03 C02 121.0(3) . . ?
F04 C06 C05 120.7(3) . . ?
F04 C06 C07 119.7(3) . . ?
C05 C06 C07 119.5(3) . . ?
F02 C04 C05 120.3(3) . . ?
F02 C04 C03 120.2(3) . . ?
C05 C04 C03 119.5(3) . . ?
F11 C16 C17 117.5(3) . . ?
F11 C16 C15 121.0(2) . . ?
C17 C16 C15 121.4(3) . . ?
F14 C19 C18 120.2(3) . . ?
F14 C19 C20 120.3(3) . . ?
C18 C19 C20 119.5(3) . . ?
F03 C05 C06 119.3(3) . . ?
F03 C05 C04 119.9(3) . . ?
C06 C05 C04 120.7(3) . . ?
F13 C18 C19 119.9(3) . . ?
F13 C18 C17 119.7(3) . . ?
C19 C18 C17 120.3(3) . . ?
F12 C17 C18 119.7(3) . . ?
F12 C17 C16 120.3(3) . . ?
C18 C17 C16 120.0(3) . . ?
O05 B02 O03 109.4(2) . . ?
O05 B02 O04 108.6(2) . . ?
O03 B02 O04 102.22(19) . . ?
O05 B02 C21 118.4(2) . . ?
O03 B02 C21 109.9(2) . . ?
O04 B02 C21 107.1(2) . . ?
O05 B01 O01 108.9(2) . . ?
O05 B01 O02 108.8(2) . . ?
O01 B01 O02 102.3(2) . . ?
O05 B01 C08 118.9(2) . . ?
O01 B01 C08 108.1(2) . . ?
O02 B01 C08 108.6(2) . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_DZHU40
_database_code_depnum_ccdc_archive 'CCDC 1883341'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-08 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         'C25 H21 B F5 N2 O2 P'
_chemical_formula_sum            'C25 H21 B F5 N2 O2 P'
_chemical_formula_weight         518.22

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

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

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

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

_cell_length_a                   9.2726(7)
_cell_length_b                   10.5988(8)
_cell_length_c                   12.9343(8)
_cell_angle_alpha                107.415(5)
_cell_angle_beta                 91.051(5)
_cell_angle_gamma                98.916(6)
_cell_volume                     1195.41(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3330
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      22.86

_exptl_crystal_description       Cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25590
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.866
_diffrn_reflns_theta_max         27.168
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5280
_reflns_number_gt                3114
_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)+(0.0435P)²+0.0414P] 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         5280
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
P01 P 0.90972(6) 0.77128(6) 0.70523(5) 0.02297(16) Uani 1 1 d . . . . .
O02 O 0.75284(15) 0.77468(15) 0.74696(11) 0.0251(4) Uani 1 1 d . . . . .
F003 F 0.49531(16) 0.84515(15) 0.88466(11) 0.0446(4) Uani 1 1 d . . . . .
F004 F 0.54709(17) 0.40104(14) 0.69179(11) 0.0470(4) Uani 1 1 d . . . . .
O01 O 0.92778(16) 0.77584(16) 0.59322(12) 0.0303(4) Uani 1 1 d . . . . .
F006 F 0.39444(18) 0.31263(16) 0.83544(12) 0.0564(5) Uani 1 1 d . . . . .
F007 F 0.28096(16) 0.48527(17) 1.00104(12) 0.0549(5) Uani 1 1 d . . . . .
F008 F 0.33443(18) 0.75286(18) 1.02513(12) 0.0617(5) Uani 1 1 d . . . . .
N01 N 0.52336(19) 0.76833(19) 0.64363(14) 0.0226(4) Uani 1 1 d . . . . .
N02 N 0.25892(19) 0.98063(19) 0.52093(14) 0.0256(5) Uani 1 1 d . . . . .
C21 C 0.3430(2) 0.9116(2) 0.56086(17) 0.0223(5) Uani 1 1 d . . . . .
C07 C 0.9658(2) 0.6230(2) 0.72234(17) 0.0223(5) Uani 1 1 d . . . . .
C19 C 0.4164(2) 0.7048(2) 0.56465(17) 0.0254(5) Uani 1 1 d . . . . .
H19A H 0.4028 0.6097 0.5374 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4551(2) 0.9765(2) 0.64385(17) 0.0238(5) Uani 1 1 d . . . . .
H22A H 0.4712 1.0714 0.6735 0.029 Uiso 1 1 calc R U . . .
C01 C 1.0148(2) 0.9144(2) 0.80409(17) 0.0232(5) Uani 1 1 d . . . . .
C20 C 0.3269(2) 0.7699(2) 0.52203(18) 0.0255(5) Uani 1 1 d . . . . .
H20A H 0.2538 0.7203 0.4662 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0551(2) 0.5535(2) 0.64824(19) 0.0291(6) Uani 1 1 d . . . . .
H12A H 1.0853 0.5843 0.5889 0.035 Uiso 1 1 calc R U . . .
C08 C 0.9215(2) 0.5748(2) 0.80740(18) 0.0293(6) Uani 1 1 d . . . . .
H08A H 0.8594 0.6204 0.8579 0.035 Uiso 1 1 calc R U . . .
C02 C 0.9506(3) 1.0224(2) 0.86184(19) 0.0307(6) Uani 1 1 d . . . . .
H02A H 0.8479 1.0182 0.8525 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1481(2) 0.9108(2) 0.43159(18) 0.0315(6) Uani 1 1 d . . . . .
H24A H 0.1001 0.9766 0.4109 0.047 Uiso 1 1 calc R U . . .
H24B H 0.0751 0.8496 0.4550 0.047 Uiso 1 1 calc R U . . .
H24C H 0.1951 0.8596 0.3691 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5257(2) 0.6280(2) 0.77979(18) 0.0255(5) Uani 1 1 d . . . . .
C10 C 1.0570(3) 0.3940(2) 0.7459(2) 0.0341(6) Uani 1 1 d . . . . .
H10A H 1.0889 0.3164 0.7544 0.041 Uiso 1 1 calc R U . . .
C03 C 1.0342(3) 1.1354(2) 0.9324(2) 0.0339(6) Uani 1 1 d . . . . .
H03A H 0.9892 1.2089 0.9706 0.041 Uiso 1 1 calc R U . . .
C04 C 1.1834(3) 1.1418(2) 0.94754(19) 0.0322(6) Uani 1 1 d . . . . .
H04A H 1.2410 1.2195 0.9965 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4969(2) 0.4938(3) 0.77322(19) 0.0303(6) Uani 1 1 d . . . . .
C23 C 0.5399(2) 0.9036(2) 0.68127(18) 0.0245(5) Uani 1 1 d . . . . .
H23A H 0.6147 0.9501 0.7367 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2744(3) 1.1259(2) 0.5669(2) 0.0338(6) Uani 1 1 d . . . . .
H25A H 0.2087 1.1599 0.5254 0.051 Uiso 1 1 calc R U . . .
H25B H 0.3758 1.1669 0.5634 0.051 Uiso 1 1 calc R U . . .
H25C H 0.2492 1.1486 0.6428 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4696(2) 0.7107(3) 0.86800(19) 0.0298(6) Uani 1 1 d . . . . .
C15 C 0.4174(3) 0.4446(3) 0.8459(2) 0.0350(6) Uani 1 1 d . . . . .
C06 C 1.1649(2) 0.9228(3) 0.8203(2) 0.0335(6) Uani 1 1 d . . . . .
H06A H 1.2109 0.8501 0.7819 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3617(3) 0.5307(3) 0.9301(2) 0.0359(7) Uani 1 1 d . . . . .
C09 C 0.9666(3) 0.4613(3) 0.8196(2) 0.0355(6) Uani 1 1 d . . . . .
H09A H 0.9358 0.4295 0.8783 0.043 Uiso 1 1 calc R U . . .
C05 C 1.2481(3) 1.0362(3) 0.8920(2) 0.0376(6) Uani 1 1 d . . . . .
H05A H 1.3506 1.0406 0.9027 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3876(3) 0.6666(3) 0.94186(19) 0.0379(7) Uani 1 1 d . . . . .
C11 C 1.1002(3) 0.4400(3) 0.6606(2) 0.0369(6) Uani 1 1 d . . . . .
H11A H 1.1613 0.3935 0.6098 0.044 Uiso 1 1 calc R U . . .
B01 B 0.6184(3) 0.6822(3) 0.6908(2) 0.0250(6) Uani 1 1 d D . . . .
H1B H 0.644(2) 0.5984(18) 0.6190(14) 0.030 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
P01 O01 1.4756(15) . ?
P01 O02 1.5627(15) . ?
P01 C01 1.795(2) . ?
P01 C07 1.802(2) . ?
O02 B01 1.485(3) . ?
F003 C18 1.357(3) . ?
F004 C14 1.354(3) . ?
F006 C15 1.347(3) . ?
F007 C16 1.346(3) . ?
F008 C17 1.345(3) . ?
N01 C19 1.351(3) . ?
N01 C23 1.352(3) . ?
N01 B01 1.595(3) . ?
N02 C21 1.341(3) . ?
N02 C25 1.458(3) . ?
N02 C24 1.465(3) . ?
C21 C22 1.415(3) . ?
C21 C20 1.416(3) . ?
C07 C08 1.388(3) . ?
C07 C12 1.394(3) . ?
C19 C20 1.363(3) . ?
C19 H19A 0.9500 . ?
C22 C23 1.359(3) . ?
C22 H22A 0.9500 . ?
C01 C06 1.389(3) . ?
C01 C02 1.392(3) . ?
C20 H20A 0.9500 . ?
C12 C11 1.384(3) . ?
C12 H12A 0.9500 . ?
C08 C09 1.384(3) . ?
C08 H08A 0.9500 . ?
C02 C03 1.378(3) . ?
C02 H02A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 C18 1.381(3) . ?
C13 C14 1.382(3) . ?
C13 B01 1.635(3) . ?
C10 C11 1.377(3) . ?
C10 C09 1.388(3) . ?
C10 H10A 0.9500 . ?
C03 C04 1.382(3) . ?
C03 H03A 0.9500 . ?
C04 C05 1.368(3) . ?
C04 H04A 0.9500 . ?
C14 C15 1.378(3) . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 C17 1.376(3) . ?
C15 C16 1.363(3) . ?
C06 C05 1.385(3) . ?
C06 H06A 0.9500 . ?
C16 C17 1.384(4) . ?
C09 H09A 0.9500 . ?
C05 H05A 0.9500 . ?
C11 H11A 0.9500 . ?
B01 H1B 1.134(15) . ?

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
O01 P01 O02 116.99(9) . . ?
O01 P01 C01 112.22(10) . . ?
O02 P01 C01 101.73(9) . . ?
O01 P01 C07 110.80(10) . . ?
O02 P01 C07 106.46(9) . . ?
C01 P01 C07 107.92(10) . . ?
B01 O02 P01 125.02(14) . . ?
C19 N01 C23 117.06(19) . . ?
C19 N01 B01 119.45(19) . . ?
C23 N01 B01 123.45(19) . . ?
C21 N02 C25 120.60(19) . . ?
C21 N02 C24 120.4(2) . . ?
C25 N02 C24 118.95(18) . . ?
N02 C21 C22 121.8(2) . . ?
N02 C21 C20 122.4(2) . . ?
C22 C21 C20 115.8(2) . . ?
C08 C07 C12 118.6(2) . . ?
C08 C07 P01 121.75(17) . . ?
C12 C07 P01 119.60(17) . . ?
N01 C19 C20 123.4(2) . . ?
N01 C19 H19A 118.3 . . ?
C20 C19 H19A 118.3 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C06 C01 C02 118.3(2) . . ?
C06 C01 P01 120.16(18) . . ?
C02 C01 P01 121.43(17) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C11 C12 C07 120.4(2) . . ?
C11 C12 H12A 119.8 . . ?
C07 C12 H12A 119.8 . . ?
C09 C08 C07 120.9(2) . . ?
C09 C08 H08A 119.6 . . ?
C07 C08 H08A 119.6 . . ?
C03 C02 C01 120.8(2) . . ?
C03 C02 H02A 119.6 . . ?
C01 C02 H02A 119.6 . . ?
N02 C24 H24A 109.5 . . ?
N02 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N02 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C13 C14 113.8(2) . . ?
C18 C13 B01 123.6(2) . . ?
C14 C13 B01 122.5(2) . . ?
C11 C10 C09 119.7(2) . . ?
C11 C10 H10A 120.2 . . ?
C09 C10 H10A 120.2 . . ?
C02 C03 C04 120.0(2) . . ?
C02 C03 H03A 120.0 . . ?
C04 C03 H03A 120.0 . . ?
C05 C04 C03 119.9(2) . . ?
C05 C04 H04A 120.0 . . ?
C03 C04 H04A 120.0 . . ?
F004 C14 C15 115.6(2) . . ?
F004 C14 C13 120.4(2) . . ?
C15 C14 C13 124.0(2) . . ?
N01 C23 C22 123.4(2) . . ?
N01 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
N02 C25 H25A 109.5 . . ?
N02 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N02 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F003 C18 C17 116.6(2) . . ?
F003 C18 C13 119.0(2) . . ?
C17 C18 C13 124.5(2) . . ?
F006 C15 C16 119.3(2) . . ?
F006 C15 C14 121.0(2) . . ?
C16 C15 C14 119.6(2) . . ?
C05 C06 C01 120.6(2) . . ?
C05 C06 H06A 119.7 . . ?
C01 C06 H06A 119.7 . . ?
F007 C16 C15 121.0(2) . . ?
F007 C16 C17 119.7(2) . . ?
C15 C16 C17 119.3(2) . . ?
C08 C09 C10 119.9(2) . . ?
C08 C09 H09A 120.1 . . ?
C10 C09 H09A 120.1 . . ?
C04 C05 C06 120.4(2) . . ?
C04 C05 H05A 119.8 . . ?
C06 C05 H05A 119.8 . . ?
F008 C17 C18 121.3(2) . . ?
F008 C17 C16 119.9(2) . . ?
C18 C17 C16 118.8(2) . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
O02 B01 N01 106.80(19) . . ?
O02 B01 C13 108.85(18) . . ?
N01 B01 C13 108.72(18) . . ?
O02 B01 H1B 112.1(11) . . ?
N01 B01 H1B 106.9(11) . . ?
C13 B01 H1B 113.2(11) . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1883343'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-08 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         'C27 H17 B F10 N2 O2'
_chemical_formula_sum            'C27 H17 B F10 N2 O2'
_chemical_formula_weight         602.23

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8565(12)
_cell_length_b                   11.5001(11)
_cell_length_c                   20.5732(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.633(7)
_cell_angle_gamma                90
_cell_volume                     2556.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6884
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      21.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76234
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.664
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5858
_reflns_number_gt                3407
_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)+(0.0415P)²+1.4458P] 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         5858
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
F06 F 0.02731(12) 0.24682(12) 0.39139(6) 0.0285(3) Uani 1 1 d . . . . .
F05 F 0.19210(13) 0.39039(11) 0.48126(6) 0.0294(3) Uani 1 1 d . . . . .
F01 F 0.12462(13) 0.59304(12) 0.28019(6) 0.0301(3) Uani 1 1 d . . . . .
F10 F 0.45023(13) 0.22360(12) 0.35500(7) 0.0366(4) Uani 1 1 d . . . . .
F04 F 0.12290(14) 0.57659(12) 0.54318(6) 0.0348(4) Uani 1 1 d . . . . .
F02 F 0.04458(14) 0.77586(12) 0.34355(7) 0.0399(4) Uani 1 1 d . . . . .
F07 F 0.04170(15) 0.03341(13) 0.44342(7) 0.0421(4) Uani 1 1 d . . . . .
F03 F 0.04152(14) 0.77028(12) 0.47572(7) 0.0404(4) Uani 1 1 d . . . . .
O01 O 0.32939(14) 0.41743(13) 0.30725(7) 0.0214(4) Uani 1 1 d . . . . .
F09 F 0.46520(14) 0.01935(13) 0.41294(8) 0.0456(4) Uani 1 1 d . . . . .
O02 O 0.42883(15) 0.45474(15) 0.40583(8) 0.0292(4) Uani 1 1 d . . . . .
F08 F 0.26188(16) -0.08200(13) 0.45651(8) 0.0500(5) Uani 1 1 d . . . . .
N01 N 0.12518(17) 0.34839(16) 0.27042(9) 0.0189(4) Uani 1 1 d . . . . .
N02 N -0.0935(2) 0.27938(18) 0.09674(10) 0.0310(5) Uani 1 1 d . . . . .
C13 C 0.4262(2) 0.4538(2) 0.34664(11) 0.0225(5) Uani 1 1 d . . . . .
C21 C 0.0022(2) 0.3688(2) 0.26437(11) 0.0235(5) Uani 1 1 d . . . . .
H21A H -0.0338 0.4007 0.3007 0.028 Uiso 1 1 calc R U . . .
C07 C 0.2369(2) 0.2483(2) 0.37118(10) 0.0203(5) Uani 1 1 d . . . . .
C02 C 0.1220(2) 0.5830(2) 0.34586(11) 0.0216(5) Uani 1 1 d . . . . .
C22 C -0.0730(2) 0.3459(2) 0.20890(12) 0.0263(6) Uani 1 1 d . . . . .
H22A H -0.1590 0.3623 0.2073 0.032 Uiso 1 1 calc R U . . .
C23 C -0.0238(2) 0.2978(2) 0.15354(11) 0.0257(6) Uani 1 1 d . . . . .
C14 C 0.5302(2) 0.49476(19) 0.31041(11) 0.0225(5) Uani 1 1 d . . . . .
C01 C 0.1597(2) 0.47924(19) 0.37651(11) 0.0191(5) Uani 1 1 d . . . . .
C06 C 0.1569(2) 0.4840(2) 0.44394(11) 0.0214(5) Uani 1 1 d . . . . .
C08 C 0.1379(2) 0.1921(2) 0.39491(11) 0.0232(5) Uani 1 1 d . . . . .
C20 C 0.6438(2) 0.5183(2) 0.34511(12) 0.0276(6) Uani 1 1 d . . . . .
H20A H 0.6557 0.5034 0.3907 0.033 Uiso 1 1 calc R U . . .
C05 C 0.1207(2) 0.5794(2) 0.47771(11) 0.0236(5) Uani 1 1 d . . . . .
C17 C 0.7248(2) 0.5880(2) 0.24712(14) 0.0320(6) Uani 1 1 d . . . . .
C11 C 0.3551(2) 0.0747(2) 0.40614(12) 0.0298(6) Uani 1 1 d . . . . .
C15 C 0.5158(2) 0.5136(2) 0.24358(12) 0.0264(6) Uani 1 1 d . . . . .
H15A H 0.4397 0.4946 0.2191 0.032 Uiso 1 1 calc R U . . .
C03 C 0.0819(2) 0.6794(2) 0.37723(12) 0.0265(6) Uani 1 1 d . . . . .
C26 C 0.1038(2) 0.2723(2) 0.16149(11) 0.0264(6) Uani 1 1 d . . . . .
H26A H 0.1419 0.2365 0.1270 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1725(2) 0.2988(2) 0.21857(11) 0.0235(5) Uani 1 1 d . . . . .
H27A H 0.2585 0.2815 0.2222 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7395(2) 0.5634(2) 0.31303(14) 0.0327(6) Uani 1 1 d . . . . .
H19A H 0.8172 0.5778 0.3371 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3453(2) 0.1833(2) 0.37709(11) 0.0248(5) Uani 1 1 d . . . . .
C09 C 0.1427(2) 0.0829(2) 0.42222(11) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.6114(2) 0.5598(2) 0.21230(13) 0.0308(6) Uani 1 1 d . . . . .
H16A H 0.6001 0.5727 0.1665 0.037 Uiso 1 1 calc R U . . .
C04 C 0.0808(2) 0.6782(2) 0.44425(12) 0.0262(6) Uani 1 1 d . . . . .
C10 C 0.2535(3) 0.0238(2) 0.42832(12) 0.0320(6) Uani 1 1 d . . . . .
C25 C -0.0384(3) 0.2293(2) 0.04076(12) 0.0384(7) Uani 1 1 d . . . . .
H25A H -0.1020 0.2220 0.0037 0.058 Uiso 1 1 calc R U . . .
H25B H 0.0281 0.2802 0.0286 0.058 Uiso 1 1 calc R U . . .
H25C H -0.0044 0.1524 0.0525 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8247(3) 0.6464(3) 0.21302(15) 0.0457(8) Uani 1 1 d . . . . .
H18A H 0.7964 0.6561 0.1666 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8430 0.7228 0.2328 0.068 Uiso 1 1 calc R U . . .
H18C H 0.8996 0.5984 0.2175 0.068 Uiso 1 1 calc R U . . .
C24 C -0.2212(3) 0.3196(2) 0.08795(13) 0.0410(7) Uani 1 1 d . . . . .
H24A H -0.2578 0.2990 0.0440 0.061 Uiso 1 1 calc R U . . .
H24B H -0.2684 0.2826 0.1205 0.061 Uiso 1 1 calc R U . . .
H24C H -0.2232 0.4042 0.0934 0.061 Uiso 1 1 calc R U . . .
B01 B 0.2166(2) 0.3746(2) 0.33488(12) 0.0196(6) 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
F06 C08 1.351(3) . ?
F05 C06 1.355(3) . ?
F01 C02 1.359(3) . ?
F10 C12 1.350(3) . ?
F04 C05 1.345(3) . ?
F02 C03 1.349(3) . ?
F07 C09 1.346(3) . ?
F03 C04 1.333(3) . ?
O01 C13 1.330(3) . ?
O01 B01 1.484(3) . ?
F09 C11 1.349(3) . ?
O02 C13 1.215(3) . ?
F08 C10 1.347(3) . ?
N01 C21 1.349(3) . ?
N01 C27 1.355(3) . ?
N01 B01 1.605(3) . ?
N02 C23 1.345(3) . ?
N02 C24 1.455(3) . ?
N02 C25 1.467(3) . ?
C13 C14 1.489(3) . ?
C21 C22 1.362(3) . ?
C21 H21A 0.9500 . ?
C07 C08 1.384(3) . ?
C07 C12 1.389(3) . ?
C07 B01 1.638(3) . ?
C02 C03 1.375(3) . ?
C02 C01 1.392(3) . ?
C22 C23 1.417(3) . ?
C22 H22A 0.9500 . ?
C23 C26 1.410(3) . ?
C14 C15 1.386(3) . ?
C14 C20 1.389(3) . ?
C01 C06 1.392(3) . ?
C01 B01 1.633(3) . ?
C06 C05 1.377(3) . ?
C08 C09 1.375(3) . ?
C20 C19 1.386(4) . ?
C20 H20A 0.9500 . ?
C05 C04 1.376(3) . ?
C17 C19 1.379(4) . ?
C17 C16 1.400(4) . ?
C17 C18 1.506(4) . ?
C11 C10 1.366(4) . ?
C11 C12 1.385(3) . ?
C15 C16 1.380(3) . ?
C15 H15A 0.9500 . ?
C03 C04 1.380(3) . ?
C26 C27 1.363(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C19 H19A 0.9500 . ?
C09 C10 1.376(4) . ?
C16 H16A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O01 B01 120.23(18) . . ?
C21 N01 C27 116.68(19) . . ?
C21 N01 B01 124.72(19) . . ?
C27 N01 B01 118.56(19) . . ?
C23 N02 C24 120.4(2) . . ?
C23 N02 C25 120.4(2) . . ?
C24 N02 C25 119.0(2) . . ?
O02 C13 O01 123.6(2) . . ?
O02 C13 C14 123.6(2) . . ?
O01 C13 C14 112.77(19) . . ?
N01 C21 C22 123.3(2) . . ?
N01 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C08 C07 C12 113.5(2) . . ?
C08 C07 B01 120.0(2) . . ?
C12 C07 B01 126.3(2) . . ?
F01 C02 C03 115.9(2) . . ?
F01 C02 C01 119.3(2) . . ?
C03 C02 C01 124.8(2) . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
N02 C23 C26 122.0(2) . . ?
N02 C23 C22 122.4(2) . . ?
C26 C23 C22 115.6(2) . . ?
C15 C14 C20 119.2(2) . . ?
C15 C14 C13 122.0(2) . . ?
C20 C14 C13 118.9(2) . . ?
C02 C01 C06 112.6(2) . . ?
C02 C01 B01 120.2(2) . . ?
C06 C01 B01 126.7(2) . . ?
F05 C06 C05 115.20(19) . . ?
F05 C06 C01 120.1(2) . . ?
C05 C06 C01 124.7(2) . . ?
F06 C08 C09 116.5(2) . . ?
F06 C08 C07 118.7(2) . . ?
C09 C08 C07 124.8(2) . . ?
C19 C20 C14 119.8(2) . . ?
C19 C20 H20A 120.1 . . ?
C14 C20 H20A 120.1 . . ?
F04 C05 C04 119.7(2) . . ?
F04 C05 C06 120.5(2) . . ?
C04 C05 C06 119.8(2) . . ?
C19 C17 C16 117.8(2) . . ?
C19 C17 C18 122.0(2) . . ?
C16 C17 C18 120.1(2) . . ?
F09 C11 C10 120.0(2) . . ?
F09 C11 C12 120.0(2) . . ?
C10 C11 C12 120.0(2) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
F02 C03 C02 121.0(2) . . ?
F02 C03 C04 119.4(2) . . ?
C02 C03 C04 119.6(2) . . ?
C27 C26 C23 120.1(2) . . ?
C27 C26 H26A 119.9 . . ?
C23 C26 H26A 119.9 . . ?
N01 C27 C26 123.7(2) . . ?
N01 C27 H27A 118.1 . . ?
C26 C27 H27A 118.1 . . ?
C17 C19 C20 121.7(2) . . ?
C17 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
F10 C12 C07 121.4(2) . . ?
F10 C12 C11 115.0(2) . . ?
C07 C12 C11 123.5(2) . . ?
F07 C09 C08 121.3(2) . . ?
F07 C09 C10 119.6(2) . . ?
C08 C09 C10 119.1(2) . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
F03 C04 C05 120.9(2) . . ?
F03 C04 C03 120.7(2) . . ?
C05 C04 C03 118.4(2) . . ?
F08 C10 C11 120.5(2) . . ?
F08 C10 C09 120.5(2) . . ?
C11 C10 C09 119.0(2) . . ?
N02 C25 H25A 109.5 . . ?
N02 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N02 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N02 C24 H24A 109.5 . . ?
N02 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N02 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O01 B01 N01 102.26(17) . . ?
O01 B01 C01 108.94(19) . . ?
N01 B01 C01 109.67(18) . . ?
O01 B01 C07 112.93(19) . . ?
N01 B01 C07 104.80(18) . . ?
C01 B01 C07 117.09(18) . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_Final_a
_database_code_depnum_ccdc_archive 'CCDC 1883344'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-08 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         'C40 H14 B2 F20 O4'
_chemical_formula_sum            'C40 H14 B2 F20 O4'
_chemical_formula_weight         960.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   11.7743(11)
_cell_length_b                   37.178(3)
_cell_length_c                   17.9821(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.016(2)
_cell_angle_gamma                90
_cell_volume                     7566.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      19.81
_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             3808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            187761
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.482
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             33225
_reflns_number_gt                17292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.942

_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)+(0.0430P)²+1.1832P] 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 
;
 Flack x determined using 5905 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         33225
_refine_ls_number_parameters     2385
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.017
_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
F20 F 0.3743(3) 0.65995(9) 0.9559(2) 0.0288(9) Uani 1 1 d . . . . .
F30 F 0.4760(3) 0.62865(10) 0.1002(2) 0.0390(10) Uani 1 1 d . . . . .
F25 F 0.6480(3) 0.65928(9) 0.3905(2) 0.0359(9) Uani 1 1 d . . . . .
F55 F 0.3371(3) 0.35053(9) 0.2946(2) 0.0374(10) Uani 1 1 d . . . . .
F65 F 0.7534(3) 0.34307(10) 1.0627(2) 0.0388(10) Uani 1 1 d . . . . .
F60 F 0.1989(3) 0.42553(10) 0.3686(2) 0.0372(9) Uani 1 1 d . . . . .
F31 F 0.2102(3) 0.55047(10) 0.2969(2) 0.0439(11) Uani 1 1 d . . . . .
F56 F 0.5072(3) 0.38747(10) 0.5837(2) 0.0357(9) Uani 1 1 d . . . . .
F45 F 0.8796(3) 0.39320(10) 0.2730(2) 0.0424(10) Uani 1 1 d . . . . .
F26 F 0.7791(3) 0.58540(10) 0.3127(2) 0.0388(9) Uani 1 1 d . . . . .
F71 F 0.6040(3) 0.34513(10) 0.7311(2) 0.0392(10) Uani 1 1 d . . . . .
F5 F -0.1267(3) 0.71390(10) 0.6556(2) 0.0417(10) Uani 1 1 d . . . . .
F40 F 0.1719(3) 0.68214(11) 0.1882(2) 0.0471(11) Uani 1 1 d . . . . .
F61 F 1.0880(3) 0.29111(10) 1.0087(2) 0.0449(10) Uani 1 1 d . . . . .
F10 F 0.1318(3) 0.71443(10) 0.8822(2) 0.0436(10) Uani 1 1 d . . . . .
F46 F 0.7551(4) 0.46404(9) 0.3777(2) 0.0441(10) Uani 1 1 d . . . . .
F16 F 0.1142(3) 0.57001(9) 0.8202(2) 0.0424(10) Uani 1 1 d . . . . .
F29 F 0.6217(4) 0.62228(11) 0.0100(2) 0.0475(11) Uani 1 1 d . . . . .
F75 F 0.8435(3) 0.44083(9) 0.8596(2) 0.0411(10) Uani 1 1 d . . . . .
F21 F 0.5159(3) 0.54022(9) 0.3258(2) 0.0429(10) Uani 1 1 d . . . . .
F19 F 0.2404(3) 0.66720(10) 1.0524(2) 0.0446(10) Uani 1 1 d . . . . .
O9 O 0.7284(3) 0.40246(10) 0.4538(2) 0.0231(10) Uani 1 1 d . . . . .
F1 F 0.2356(3) 0.66841(10) 0.6296(2) 0.0423(10) Uani 1 1 d . . . . .
O12 O 0.6299(4) 0.35357(10) 0.3658(2) 0.0275(11) Uani 1 1 d . . . . .
O6 O 0.4824(3) 0.65060(10) 0.2484(2) 0.0226(9) Uani 1 1 d . . . . .
F24 F 0.7375(3) 0.63958(10) 0.5366(2) 0.0468(11) Uani 1 1 d . . . . .
F18 F 0.0366(3) 0.62959(10) 1.0302(2) 0.0485(11) Uani 1 1 d . . . . .
O8 O 0.2515(3) 0.61136(10) 0.2248(2) 0.0256(10) Uani 1 1 d . . . . .
O11 O 0.4989(3) 0.36199(10) 0.4360(2) 0.0260(10) Uani 1 1 d . . . . .
F17 F -0.0259(3) 0.58080(11) 0.9118(2) 0.0506(11) Uani 1 1 d . . . . .
F27 F 0.9208(3) 0.57849(11) 0.2220(3) 0.0537(12) Uani 1 1 d . . . . .
F41 F 0.8270(3) 0.33657(10) 0.4969(2) 0.0449(10) Uani 1 1 d . . . . .
F44 F 1.0851(3) 0.36051(10) 0.2947(3) 0.0498(11) Uani 1 1 d . . . . .
F59 F 0.0589(3) 0.43339(11) 0.4593(3) 0.0514(12) Uani 1 1 d . . . . .
O15 O 0.5858(3) 0.35941(11) 0.8735(2) 0.0277(10) Uani 1 1 d . . . . .
F54 F 0.2355(3) 0.36947(11) 0.1480(2) 0.0501(11) Uani 1 1 d . . . . .
F51 F 0.4538(3) 0.47131(9) 0.3523(2) 0.0445(11) Uani 1 1 d . . . . .
O10 O 0.5544(3) 0.42587(10) 0.4612(2) 0.0261(10) Uani 1 1 d . . . . .
O2 O 0.2629(4) 0.59859(11) 0.7425(2) 0.0272(10) Uani 1 1 d . . . . .
F32 F 0.2720(4) 0.50481(11) 0.4151(2) 0.0551(12) Uani 1 1 d . . . . .
F6 F -0.1348(3) 0.63813(11) 0.7070(2) 0.0506(11) Uani 1 1 d . . . . .
F4 F -0.1752(4) 0.73961(12) 0.5127(2) 0.0600(12) Uani 1 1 d . . . . .
F74 F 0.9874(3) 0.43087(11) 0.7707(2) 0.0524(12) Uani 1 1 d . . . . .
F35 F 0.3887(4) 0.64533(11) 0.4636(2) 0.0548(12) Uani 1 1 d . . . . .
O7 O 0.3512(3) 0.65924(10) 0.3174(2) 0.0271(10) Uani 1 1 d . . . . .
F80 F 0.4579(4) 0.40086(12) 0.9420(2) 0.0549(12) Uani 1 1 d . . . . .
F8 F -0.2126(4) 0.67490(12) 0.9363(2) 0.0652(13) Uani 1 1 d . . . . .
F57 F 0.3621(4) 0.39483(10) 0.6741(2) 0.0486(11) Uani 1 1 d . . . . .
F3 F -0.0198(4) 0.73197(11) 0.4270(2) 0.0619(12) Uani 1 1 d . . . . .
O5 O 0.4239(3) 0.58695(10) 0.2180(2) 0.0233(10) Uani 1 1 d . . . . .
F64 F 0.8273(4) 0.31778(10) 1.2083(2) 0.0482(11) Uani 1 1 d . . . . .
F28 F 0.8446(4) 0.59621(11) 0.0691(3) 0.0581(12) Uani 1 1 d . . . . .
F50 F 0.5886(4) 0.36586(11) 0.2171(2) 0.0500(11) Uani 1 1 d . . . . .
O4 O 0.0977(3) 0.63151(11) 0.7175(2) 0.0282(10) Uani 1 1 d . . . . .
O1 O 0.3740(3) 0.65011(10) 0.8083(2) 0.0246(10) Uani 1 1 d . . . . .
F2 F 0.1868(4) 0.69621(11) 0.4868(2) 0.0583(12) Uani 1 1 d . . . . .
F23 F 0.7186(4) 0.57014(12) 0.5799(2) 0.0612(12) Uani 1 1 d . . . . .
F53 F 0.2486(4) 0.43814(12) 0.1009(2) 0.0602(12) Uani 1 1 d . . . . .
O13 O 0.8753(4) 0.37722(10) 0.9622(2) 0.0275(10) Uani 1 1 d . . . . .
O16 O 0.7054(4) 0.40845(11) 0.9404(2) 0.0283(11) Uani 1 1 d . . . . .
F58 F 0.1378(4) 0.41846(11) 0.6137(2) 0.0574(12) Uani 1 1 d . . . . .
F62 F 1.1594(4) 0.26680(11) 1.1533(2) 0.0582(12) Uani 1 1 d . . . . .
O3 O 0.2131(4) 0.68627(11) 0.7773(2) 0.0295(10) Uani 1 1 d . . . . .
F33 F 0.3956(4) 0.52784(12) 0.5574(2) 0.0632(13) Uani 1 1 d . . . . .
F9 F -0.0082(4) 0.71345(11) 0.9745(2) 0.0610(12) Uani 1 1 d . . . . .
F36 F 0.0834(4) 0.61998(11) 0.3945(3) 0.0541(12) Uani 1 1 d . . . . .
O14 O 0.7475(4) 0.32419(11) 0.9091(3) 0.0345(11) Uani 1 1 d . . . . .
F73 F 0.9362(4) 0.38044(11) 0.6560(2) 0.0577(12) Uani 1 1 d . . . . .
F43 F 1.1715(4) 0.31792(13) 0.4204(3) 0.0687(14) Uani 1 1 d . . . . .
F48 F 0.5698(4) 0.48212(12) 0.1152(3) 0.0647(13) Uani 1 1 d . . . . .
F47 F 0.6919(4) 0.50798(10) 0.2568(3) 0.0580(12) Uani 1 1 d . . . . .
F72 F 0.7395(4) 0.33875(11) 0.6356(2) 0.0578(12) Uani 1 1 d . . . . .
F22 F 0.6076(4) 0.52078(11) 0.4713(3) 0.0639(13) Uani 1 1 d . . . . .
F52 F 0.3567(4) 0.48884(11) 0.2055(3) 0.0622(13) Uani 1 1 d . . . . .
F7 F -0.2750(3) 0.63832(13) 0.8005(3) 0.0659(13) Uani 1 1 d . . . . .
F66 F 1.0896(4) 0.37418(13) 0.9447(3) 0.0693(14) Uani 1 1 d . . . . .
F42 F 1.0402(4) 0.30660(13) 0.5212(3) 0.0747(15) Uani 1 1 d . . . . .
F76 F 0.5733(4) 0.45004(12) 0.7322(3) 0.0675(14) Uani 1 1 d . . . . .
F63 F 1.0305(4) 0.27918(11) 1.2543(2) 0.0595(12) Uani 1 1 d . . . . .
F70 F 0.8247(4) 0.28464(12) 0.8144(3) 0.0706(14) Uani 1 1 d . . . . .
F79 F 0.2782(4) 0.44697(14) 0.9147(3) 0.0835(17) Uani 1 1 d . . . . .
F39 F -0.0307(4) 0.71871(14) 0.1640(3) 0.0771(16) Uani 1 1 d . . . . .
F38 F -0.1738(4) 0.70762(14) 0.2563(3) 0.0829(17) Uani 1 1 d . . . . .
F49 F 0.5228(4) 0.41090(14) 0.0974(3) 0.0710(14) Uani 1 1 d . . . . .
F37 F -0.1144(4) 0.65766(13) 0.3721(3) 0.0725(15) Uani 1 1 d . . . . .
F34 F 0.4503(5) 0.59898(14) 0.5800(2) 0.0772(15) Uani 1 1 d . . . . .
F78 F 0.2442(4) 0.49516(13) 0.7970(3) 0.0875(17) Uani 1 1 d . . . . .
F77 F 0.3954(5) 0.49596(14) 0.7072(3) 0.096(2) Uani 1 1 d . . . . .
C5 C 0.0218(5) 0.54553(17) 0.4974(4) 0.0281(15) Uani 1 1 d . . . . .
C44 C 0.0659(6) 0.53736(16) 0.0655(4) 0.0266(15) Uani 1 1 d . . . . .
H44A H -0.0169 0.5344 0.0566 0.032 Uiso 1 1 calc R U . . .
F67 F 1.2155(4) 0.36538(15) 0.8440(4) 0.0962(19) Uani 1 1 d . . . . .
C82 C 0.7293(5) 0.44724(15) 0.5456(3) 0.0192(14) Uani 1 1 d . . . . .
F69 F 0.9540(5) 0.27596(15) 0.7165(3) 0.101(2) Uani 1 1 d . . . . .
C45 C 0.1251(6) 0.51771(16) 0.0208(3) 0.0272(15) Uani 1 1 d . . . . .
C113 C 0.5555(5) 0.34186(15) 0.3995(3) 0.0210(14) Uani 1 1 d . . . . .
C48 C 0.3064(5) 0.54627(15) 0.0905(3) 0.0233(15) Uani 1 1 d . . . . .
H48A H 0.3891 0.5494 0.0989 0.028 Uiso 1 1 calc R U . . .
C85 C 0.8528(5) 0.49391(15) 0.6620(3) 0.0249(15) Uani 1 1 d . . . . .
F68 F 1.1507(5) 0.31647(17) 0.7294(3) 0.105(2) Uani 1 1 d . . . . .
C4 C -0.0322(6) 0.57723(17) 0.5094(4) 0.0305(16) Uani 1 1 d . . . . .
H4A H -0.0995 0.5857 0.4710 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1213(6) 0.53392(16) 0.5535(4) 0.0291(16) Uani 1 1 d . . . . .
H7A H 0.1586 0.5122 0.5456 0.035 Uiso 1 1 calc R U . . .
C88 C 0.8519(5) 0.45213(16) 0.5603(4) 0.0281(16) Uani 1 1 d . . . . .
H88A H 0.8937 0.4395 0.5301 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2758(5) 0.63892(16) 0.9434(4) 0.0225(15) Uani 1 1 d . . . . .
C84 C 0.7306(5) 0.48880(16) 0.6470(4) 0.0253(15) Uani 1 1 d . . . . .
H84A H 0.6891 0.5015 0.6771 0.030 Uiso 1 1 calc R U . . .
C123 C 0.8041(5) 0.45608(16) 1.0572(4) 0.0262(15) Uani 1 1 d . . . . .
H12A H 0.7338 0.4633 1.0198 0.031 Uiso 1 1 calc R U . . .
C62 C 0.4679(5) 0.70750(16) 0.3004(4) 0.0274(15) Uani 1 1 d . . . . .
C94 C 0.9143(6) 0.37187(17) 0.3357(4) 0.0266(15) Uani 1 1 d . . . . .
C117 C 0.4828(6) 0.22981(16) 0.3845(4) 0.0368(17) Uani 1 1 d . . . . .
C112 C 0.2454(6) 0.41733(16) 0.4439(4) 0.0262(15) Uani 1 1 d . . . . .
C3 C 0.0105(5) 0.59631(17) 0.5760(4) 0.0294(16) Uani 1 1 d . . . . .
H3A H -0.0290 0.6176 0.5844 0.035 Uiso 1 1 calc R U . . .
C61 C 0.4303(5) 0.67051(16) 0.2878(3) 0.0223(14) Uani 1 1 d . . . . .
C124 C 0.8491(6) 0.47678(16) 1.1222(4) 0.0297(16) Uani 1 1 d . . . . .
H12B H 0.8108 0.4986 1.1287 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1670(5) 0.55326(16) 0.6203(4) 0.0259(15) Uani 1 1 d . . . . .
H8A H 0.2356 0.5451 0.6581 0.031 Uiso 1 1 calc R U . . .
C107 C 0.3610(5) 0.40496(15) 0.4714(4) 0.0231(14) Uani 1 1 d . . . . .
C47 C 0.2457(6) 0.52285(15) 0.0341(4) 0.0257(15) Uani 1 1 d . . . . .
H47A H 0.2869 0.5101 0.0038 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3236(6) 0.68100(17) 0.8014(3) 0.0250(14) Uani 1 1 d . . . . .
C121 C 0.8125(6) 0.40186(16) 0.9795(4) 0.0250(15) Uani 1 1 d . . . . .
C43 C 0.1261(5) 0.56108(16) 0.1225(3) 0.0252(15) Uani 1 1 d . . . . .
H43A H 0.0849 0.5742 0.1523 0.030 Uiso 1 1 calc R U . . .
C75 C 0.3008(5) 0.60011(18) 0.3735(4) 0.0275(16) Uani 1 1 d . . . . .
C122 C 0.8612(5) 0.42461(15) 1.0462(3) 0.0220(14) Uani 1 1 d . . . . .
C41 C 0.3116(5) 0.58939(15) 0.1965(3) 0.0212(14) Uani 1 1 d . . . . .
C83 C 0.6693(5) 0.46605(15) 0.5900(3) 0.0238(14) Uani 1 1 d . . . . .
H83A H 0.5864 0.4631 0.5809 0.029 Uiso 1 1 calc R U . . .
C63 C 0.4149(6) 0.73077(17) 0.3421(4) 0.0385(18) Uani 1 1 d . . . . .
H63A H 0.3458 0.7236 0.3556 0.046 Uiso 1 1 calc R U . . .
C142 C 0.5617(5) 0.29866(16) 0.8994(4) 0.0277(15) Uani 1 1 d . . . . .
C86 C 0.9177(6) 0.51934(18) 0.7242(4) 0.0401(18) Uani 1 1 d . . . . .
H86A H 0.8889 0.5164 0.7700 0.060 Uiso 1 1 calc R U . . .
H86B H 0.9042 0.5441 0.7054 0.060 Uiso 1 1 calc R U . . .
H86C H 1.0025 0.5140 0.7379 0.060 Uiso 1 1 calc R U . . .
C115 C 0.6027(6) 0.28014(17) 0.3684(4) 0.0343(17) Uani 1 1 d . . . . .
H11A H 0.6677 0.2891 0.3523 0.041 Uiso 1 1 calc R U . . .
C87 C 0.9111(5) 0.47472(17) 0.6172(4) 0.0286(15) Uani 1 1 d . . . . .
H87A H 0.9941 0.4775 0.6266 0.034 Uiso 1 1 calc R U . . .
C81 C 0.6663(6) 0.42400(16) 0.4829(3) 0.0213(14) Uani 1 1 d . . . . .
C34 C 0.3985(5) 0.71257(16) 0.8235(4) 0.0277(15) Uani 1 1 d . . . . .
C14 C -0.0440(6) 0.70892(17) 0.6165(4) 0.0294(16) Uani 1 1 d . . . . .
C2 C 0.1109(5) 0.58505(15) 0.6315(3) 0.0207(14) Uani 1 1 d . . . . .
C116 C 0.5776(6) 0.24375(16) 0.3634(4) 0.0376(17) Uani 1 1 d . . . . .
H11B H 0.6271 0.2280 0.3449 0.045 Uiso 1 1 calc R U . . .
C129 C 0.9169(5) 0.31836(16) 1.0285(4) 0.0265(15) Uani 1 1 d . . . . .
C127 C 1.0074(5) 0.43442(17) 1.1669(4) 0.0294(16) Uani 1 1 d . . . . .
H12C H 1.0766 0.4269 1.2049 0.035 Uiso 1 1 calc R U . . .
C46 C 0.0565(6) 0.49176(17) -0.0402(4) 0.0373(18) Uani 1 1 d . . . . .
H46A H -0.0226 0.5014 -0.0639 0.056 Uiso 1 1 calc R U . . .
H46B H 0.0499 0.4685 -0.0161 0.056 Uiso 1 1 calc R U . . .
H46C H 0.0980 0.4886 -0.0801 0.056 Uiso 1 1 calc R U . . .
C149 C 0.5256(5) 0.42293(16) 0.8387(3) 0.0256(14) Uani 1 1 d . U . . .
C20 C 0.0327(6) 0.69433(17) 0.8589(4) 0.0286(16) Uani 1 1 d . . . . .
C114 C 0.5331(5) 0.30343(15) 0.3968(4) 0.0253(15) Uani 1 1 d . . . . .
C125 C 0.9509(6) 0.46596(17) 1.1788(4) 0.0321(16) Uani 1 1 d . . . . .
C54 C 0.6313(5) 0.62451(16) 0.4081(4) 0.0255(15) Uani 1 1 d . . . . .
C145 C 0.4213(7) 0.24074(18) 0.9181(4) 0.0430(18) Uani 1 1 d . . . . .
C60 C 0.5868(5) 0.61619(16) 0.1330(4) 0.0263(15) Uani 1 1 d . . . . .
C11 C 0.1089(7) 0.70041(19) 0.5288(4) 0.0416(19) Uani 1 1 d . . . . .
C1 C 0.1601(5) 0.60624(16) 0.7006(4) 0.0253(15) Uani 1 1 d . . . . .
C89 C 0.8427(5) 0.36685(16) 0.3843(4) 0.0256(15) Uani 1 1 d . . . . .
C111 C 0.1709(6) 0.42161(17) 0.4902(4) 0.0343(17) Uani 1 1 d . . . . .
C109 C 0.3229(6) 0.40231(17) 0.5983(4) 0.0326(16) Uani 1 1 d . . . . .
C128 C 0.9656(5) 0.41416(16) 1.1021(4) 0.0276(16) Uani 1 1 d . . . . .
H12D H 1.0065 0.3931 1.0945 0.033 Uiso 1 1 calc R U . . .
C57 C 0.8098(5) 0.59129(18) 0.1921(4) 0.0323(17) Uani 1 1 d . . . . .
C141 C 0.6375(6) 0.32927(17) 0.8942(4) 0.0287(15) Uani 1 1 d . . . . .
C51 C 0.6170(6) 0.55517(19) 0.4514(4) 0.0394(18) Uani 1 1 d . . . . .
C18 C -0.1422(6) 0.6754(2) 0.8883(4) 0.0407(19) Uani 1 1 d . . . . .
C154 C 0.4446(6) 0.42377(18) 0.8820(4) 0.0346(16) Uani 1 1 d . U . . .
C6 C -0.0258(6) 0.52452(19) 0.4232(4) 0.046(2) Uani 1 1 d . . . . .
H6A H -0.1101 0.5197 0.4155 0.069 Uiso 1 1 calc R U . . .
H6B H 0.0169 0.5017 0.4266 0.069 Uiso 1 1 calc R U . . .
H6C H -0.0150 0.5386 0.3795 0.069 Uiso 1 1 calc R U . . .
C69 C 0.1372(5) 0.64858(17) 0.2920(4) 0.0269(15) Uani 1 1 d . . . . .
C58 C 0.7720(6) 0.60002(18) 0.1158(5) 0.0358(18) Uani 1 1 d . . . . .
C153 C 0.3523(6) 0.4475(2) 0.8698(5) 0.0453(19) Uani 1 1 d . U . . .
C56 C 0.7343(5) 0.59512(16) 0.2382(4) 0.0249(15) Uani 1 1 d . . . . .
C35 C 0.5195(6) 0.70951(18) 0.8522(4) 0.0432(19) Uani 1 1 d . . . . .
H35A H 0.5556 0.6865 0.8552 0.052 Uiso 1 1 calc R U . . .
C55 C 0.6200(5) 0.60753(15) 0.2111(3) 0.0208(14) Uani 1 1 d . . . . .
C160 C 0.8155(6) 0.41460(17) 0.8060(4) 0.0296(16) Uani 1 1 d . . . . .
C143 C 0.4427(6) 0.30316(18) 0.8890(4) 0.0427(18) Uani 1 1 d . . . . .
H14A H 0.4080 0.3262 0.8755 0.051 Uiso 1 1 calc R U . . .
C101 C 0.4042(5) 0.40986(16) 0.3308(4) 0.0234(15) Uani 1 1 d . . . . .
C155 C 0.7174(5) 0.39277(16) 0.8016(3) 0.0235(15) Uani 1 1 d . . . . .
C148 C 0.6115(6) 0.26483(17) 0.9199(4) 0.0407(18) Uani 1 1 d . . . . .
H14B H 0.6938 0.2614 0.9276 0.049 Uiso 1 1 calc R U . . .
C106 C 0.3471(6) 0.38549(16) 0.2753(4) 0.0286(16) Uani 1 1 d . . . . .
C42 C 0.2476(5) 0.56549(15) 0.1356(3) 0.0215(14) Uani 1 1 d . . . . .
C104 C 0.2983(6) 0.4293(2) 0.1752(4) 0.0382(18) Uani 1 1 d . . . . .
C13 C -0.0731(7) 0.72267(18) 0.5427(4) 0.0406(19) Uani 1 1 d . . . . .
C90 C 0.8907(6) 0.34411(18) 0.4457(4) 0.0341(17) Uani 1 1 d . . . . .
C15 C 0.0083(5) 0.67497(16) 0.7901(4) 0.0284(16) Uani 1 1 d . . . . .
C12 C 0.0045(7) 0.71871(19) 0.4989(4) 0.0405(18) Uani 1 1 d . . . . .
C93 C 1.0223(6) 0.35561(18) 0.3469(4) 0.0354(17) Uani 1 1 d . . . . .
C49 C 0.5723(5) 0.60130(16) 0.3505(4) 0.0238(15) Uani 1 1 d . . . . .
C110 C 0.2102(6) 0.41425(18) 0.5676(5) 0.0390(18) Uani 1 1 d . . . . .
C29 C 0.0767(5) 0.59955(17) 0.9242(4) 0.0278(16) Uani 1 1 d . . . . .
C120 C 0.4402(6) 0.29002(17) 0.4217(4) 0.0385(18) Uani 1 1 d . . . . .
H12E H 0.3940 0.3056 0.4435 0.046 Uiso 1 1 calc R U . . .
C159 C 0.8900(6) 0.41059(18) 0.7586(4) 0.0338(17) Uani 1 1 d . . . . .
C98 C 0.6032(6) 0.4599(2) 0.1768(4) 0.0422(19) Uani 1 1 d . . . . .
C68 C 0.5672(6) 0.71933(16) 0.2795(4) 0.0337(17) Uani 1 1 d . . . . .
H68A H 0.6023 0.7043 0.2492 0.040 Uiso 1 1 calc R U . . .
C19 C -0.0397(7) 0.69468(18) 0.9079(4) 0.0362(18) Uani 1 1 d . . . . .
C52 C 0.6725(6) 0.5800(2) 0.5060(4) 0.0416(19) Uani 1 1 d . . . . .
C119 C 0.4155(6) 0.25348(19) 0.4144(5) 0.049(2) Uani 1 1 d . . . . .
H11C H 0.3505 0.2444 0.4303 0.059 Uiso 1 1 calc R U . . .
C64 C 0.4633(6) 0.76415(18) 0.3633(4) 0.046(2) Uani 1 1 d . . . . .
H64A H 0.4252 0.7800 0.3903 0.056 Uiso 1 1 calc R U . . .
C76 C 0.2734(6) 0.56384(18) 0.3662(4) 0.0319(16) Uani 1 1 d . . . . .
C39 C 0.4168(6) 0.77651(17) 0.8441(4) 0.0402(18) Uani 1 1 d . . . . .
H39A H 0.3810 0.7996 0.8406 0.048 Uiso 1 1 calc R U . . .
C108 C 0.3950(5) 0.39836(16) 0.5499(4) 0.0277(15) Uani 1 1 d . . . . .
C78 C 0.3626(6) 0.5511(2) 0.4989(4) 0.045(2) Uani 1 1 d . . . . .
C53 C 0.6796(6) 0.61480(19) 0.4843(4) 0.0349(17) Uani 1 1 d . . . . .
C59 C 0.6601(6) 0.61293(18) 0.0853(4) 0.0348(17) Uani 1 1 d . . . . .
C27 C 0.2484(5) 0.61543(15) 0.8814(3) 0.0217(14) Uani 1 1 d . . . . .
C80 C 0.3592(6) 0.61034(19) 0.4478(4) 0.0374(19) Uani 1 1 d . . . . .
C91 C 0.9996(7) 0.3280(2) 0.4600(4) 0.0435(19) Uani 1 1 d . . . . .
C130 C 0.8554(6) 0.32358(17) 1.0836(4) 0.0307(16) Uani 1 1 d . . . . .
C147 C 0.5420(7) 0.23640(18) 0.9292(4) 0.045(2) Uani 1 1 d . . . . .
H14C H 0.5770 0.2135 0.9433 0.054 Uiso 1 1 calc R U . . .
C134 C 1.0204(6) 0.29885(17) 1.0562(4) 0.0325(17) Uani 1 1 d . . . . .
C31 C 0.2087(6) 0.64333(16) 0.9941(4) 0.0271(15) Uani 1 1 d . . . . .
C77 C 0.3023(6) 0.53957(19) 0.4266(4) 0.0379(18) Uani 1 1 d . . . . .
C36 C 0.5883(6) 0.73937(19) 0.8764(5) 0.052(2) Uani 1 1 d . . . . .
H36A H 0.6715 0.7367 0.8957 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3460(6) 0.74681(16) 0.8200(4) 0.0346(16) Uani 1 1 d . . . . .
H40A H 0.2627 0.7494 0.8012 0.041 Uiso 1 1 calc R U . . .
C96 C 0.6968(6) 0.44923(18) 0.3096(4) 0.0313(16) Uani 1 1 d . . . . .
C97 C 0.6635(6) 0.47265(19) 0.2478(4) 0.0372(18) Uani 1 1 d . . . . .
C158 C 0.8634(6) 0.38476(19) 0.7015(4) 0.0369(18) Uani 1 1 d . . . . .
C30 C 0.1058(6) 0.62385(19) 0.9835(4) 0.0307(17) Uani 1 1 d . . . . .
C65 C 0.5653(6) 0.77541(16) 0.3467(4) 0.0377(17) Uani 1 1 d . . . . .
C74 C 0.1012(6) 0.67457(18) 0.2347(4) 0.0332(17) Uani 1 1 d . . . . .
C151 C 0.4109(7) 0.47224(19) 0.7665(5) 0.051(2) Uani 1 1 d . . . . .
C133 C 1.0576(6) 0.28573(18) 1.1300(5) 0.0388(19) Uani 1 1 d . . . . .
C28 C 0.1484(6) 0.59548(16) 0.8760(4) 0.0273(15) Uani 1 1 d . . . . .
C102 C 0.4038(5) 0.44474(17) 0.3038(4) 0.0285(16) Uani 1 1 d . . . . .
C67 C 0.6148(6) 0.75305(17) 0.3029(4) 0.0410(18) Uani 1 1 d . . . . .
H67A H 0.6826 0.7608 0.2884 0.049 Uiso 1 1 calc R U . . .
C105 C 0.2925(6) 0.39433(19) 0.1991(4) 0.0353(17) Uani 1 1 d . . . . .
C99 C 0.5799(6) 0.4238(2) 0.1668(4) 0.0434(19) Uani 1 1 d . . . . .
C37 C 0.5382(6) 0.77381(18) 0.8731(4) 0.0455(19) Uani 1 1 d . . . . .
C17 C -0.1726(6) 0.65680(19) 0.8202(4) 0.0408(18) Uani 1 1 d . . . . .
C9 C 0.0591(5) 0.69040(16) 0.6504(4) 0.0287(15) Uani 1 1 d . . . . .
C150 C 0.5032(6) 0.44798(19) 0.7800(4) 0.0404(18) Uani 1 1 d . U . . .
C73 C -0.0008(7) 0.6937(2) 0.2207(4) 0.047(2) Uani 1 1 d . . . . .
C95 C 0.6707(5) 0.41263(16) 0.3048(3) 0.0228(15) Uani 1 1 d . . . . .
C144 C 0.3727(6) 0.27443(18) 0.8980(4) 0.0481(19) Uani 1 1 d . . . . .
H14D H 0.2903 0.2779 0.8904 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1329(6) 0.68706(17) 0.6026(4) 0.0303(16) Uani 1 1 d . . . . .
C131 C 0.8904(6) 0.31105(18) 1.1573(4) 0.0358(17) Uani 1 1 d . . . . .
C157 C 0.7654(6) 0.36416(18) 0.6925(4) 0.0332(17) Uani 1 1 d . . . . .
C72 C -0.0738(6) 0.6883(2) 0.2668(5) 0.048(2) Uani 1 1 d . . . . .
C103 C 0.3530(6) 0.45442(18) 0.2283(4) 0.0385(18) Uani 1 1 d . . . . .
C100 C 0.6136(6) 0.40136(18) 0.2308(4) 0.0343(17) Uani 1 1 d . . . . .
C135 C 0.9464(6) 0.33055(18) 0.8834(4) 0.0348(17) Uani 1 1 d . . . . .
C16 C -0.0989(6) 0.65703(18) 0.7735(4) 0.0342(17) Uani 1 1 d . . . . .
C50 C 0.5682(6) 0.56615(17) 0.3765(4) 0.0299(16) Uani 1 1 d . . . . .
C70 C 0.0599(6) 0.64436(18) 0.3366(4) 0.0365(17) Uani 1 1 d . . . . .
C71 C -0.0437(6) 0.6630(2) 0.3250(5) 0.048(2) Uani 1 1 d . . . . .
C156 C 0.6973(5) 0.36787(17) 0.7421(4) 0.0291(16) Uani 1 1 d . . . . .
C92 C 1.0658(6) 0.3338(2) 0.4089(5) 0.045(2) Uani 1 1 d . . . . .
C132 C 0.9940(7) 0.29159(19) 1.1811(4) 0.0407(19) Uani 1 1 d . . . . .
B6 B 0.4555(6) 0.40030(17) 0.4212(4) 0.0215(16) Uani 1 1 d . . . . .
C140 C 1.0490(7) 0.3501(2) 0.8882(5) 0.047(2) Uani 1 1 d . . . . .
C152 C 0.3351(7) 0.4719(2) 0.8106(5) 0.053(2) Uani 1 1 d . U . . .
C79 C 0.3920(7) 0.5871(2) 0.5089(4) 0.047(2) Uani 1 1 d . . . . .
C66 C 0.6242(7) 0.81066(18) 0.3760(5) 0.057(2) Uani 1 1 d . . . . .
H66A H 0.6352 0.8247 0.3323 0.085 Uiso 1 1 calc R U . . .
H66B H 0.7013 0.8060 0.4128 0.085 Uiso 1 1 calc R U . . .
H66C H 0.5745 0.8242 0.4017 0.085 Uiso 1 1 calc R U . . .
C139 C 1.1177(7) 0.3457(2) 0.8366(5) 0.057(2) Uani 1 1 d . . . . .
C126 C 0.9980(7) 0.4875(2) 1.2513(4) 0.054(2) Uani 1 1 d . . . . .
H12F H 0.9982 0.5131 1.2382 0.081 Uiso 1 1 calc R U . . .
H12G H 1.0787 0.4797 1.2772 0.081 Uiso 1 1 calc R U . . .
H12H H 0.9477 0.4837 1.2859 0.081 Uiso 1 1 calc R U . . .
C118 C 0.4541(7) 0.18999(17) 0.3760(5) 0.058(2) Uani 1 1 d . . . . .
H11D H 0.4089 0.1831 0.4121 0.088 Uiso 1 1 calc R U . . .
H11E H 0.5276 0.1761 0.3874 0.088 Uiso 1 1 calc R U . . .
H11F H 0.4071 0.1850 0.3229 0.088 Uiso 1 1 calc R U . . .
B5 B 0.7149(6) 0.38531(18) 0.3761(4) 0.0238(17) Uani 1 1 d . . . . .
B8 B 0.6381(6) 0.39547(18) 0.8600(4) 0.0210(17) Uani 1 1 d . . . . .
C138 C 1.0851(9) 0.3208(3) 0.7792(5) 0.066(3) Uani 1 1 d . . . . .
C146 C 0.3457(7) 0.20893(19) 0.9271(5) 0.061(2) Uani 1 1 d . . . . .
H14E H 0.3874 0.1948 0.9723 0.091 Uiso 1 1 calc R U . . .
H14F H 0.3300 0.1939 0.8806 0.091 Uiso 1 1 calc R U . . .
H14G H 0.2707 0.2176 0.9341 0.091 Uiso 1 1 calc R U . . .
C136 C 0.9209(7) 0.3058(2) 0.8245(5) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.6127(7) 0.80674(19) 0.8994(6) 0.075(3) Uani 1 1 d . . . . .
H38A H 0.6747 0.8012 0.9469 0.112 Uiso 1 1 calc R U . . .
H38B H 0.5629 0.8262 0.9094 0.112 Uiso 1 1 calc R U . . .
H38C H 0.6490 0.8142 0.8589 0.112 Uiso 1 1 calc R U . . .
C137 C 0.9863(9) 0.3004(2) 0.7725(5) 0.060(3) Uani 1 1 d . . . . .
B3 B 0.5245(6) 0.61208(18) 0.2602(4) 0.0217(17) Uani 1 1 d . . . . .
B1 B 0.3303(6) 0.61291(19) 0.8218(4) 0.0249(17) Uani 1 1 d . . . . .
B7 B 0.8705(7) 0.33733(19) 0.9449(5) 0.0320(19) Uani 1 1 d . . . . .
B2 B 0.0940(6) 0.67126(19) 0.7349(4) 0.0250(17) Uani 1 1 d . . . . .
B4 B 0.2620(6) 0.62853(19) 0.3038(4) 0.0251(17) Uani 1 1 d . . . . .
C21 C 0.4450(5) 0.58768(16) 0.8454(3) 0.0200(14) Uani 1 1 d . U . . .
C22 C 0.5183(5) 0.58516(17) 0.7963(4) 0.0278(15) Uani 1 1 d . U . . .
C23 C 0.6145(6) 0.56244(19) 0.8092(4) 0.0386(17) Uani 1 1 d . U . . .
C24 C 0.6431(6) 0.5416(2) 0.8746(5) 0.048(2) Uani 1 1 d . U . . .
C25 C 0.5755(6) 0.5433(2) 0.9245(5) 0.047(2) Uani 1 1 d . U . . .
C26 C 0.4797(6) 0.56554(18) 0.9092(4) 0.0365(17) Uani 1 1 d . U . . .
F11 F 0.4946(4) 0.60534(12) 0.7321(2) 0.0527(12) Uani 1 1 d . . . . .
F12 F 0.6810(4) 0.56127(13) 0.7594(3) 0.0661(14) Uani 1 1 d . . . . .
F13 F 0.7385(4) 0.51946(13) 0.8890(3) 0.0806(16) Uani 1 1 d . . . . .
F14 F 0.6042(5) 0.52320(15) 0.9898(3) 0.101(2) Uani 1 1 d . . . . .
F15 F 0.4179(4) 0.56603(12) 0.9627(3) 0.0647(14) 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
F20 C32 1.365(6) . ?
F30 C60 1.356(7) . ?
F25 C54 1.358(7) . ?
F55 C106 1.359(7) . ?
F65 C130 1.363(7) . ?
F60 C112 1.348(7) . ?
F31 C76 1.357(7) . ?
F56 C108 1.354(7) . ?
F45 C94 1.347(7) . ?
F26 C56 1.347(7) . ?
F71 C156 1.357(7) . ?
F5 C14 1.362(7) . ?
F40 C74 1.361(7) . ?
F61 C134 1.349(7) . ?
F10 C20 1.351(7) . ?
F46 C96 1.345(7) . ?
F16 C28 1.357(7) . ?
F29 C59 1.350(7) . ?
F75 C160 1.347(7) . ?
F21 C50 1.353(7) . ?
F19 C31 1.346(7) . ?
O9 C81 1.289(7) . ?
O9 B5 1.503(8) . ?
F1 C10 1.362(7) . ?
O12 C113 1.271(7) . ?
O12 B5 1.526(8) . ?
O6 C61 1.291(7) . ?
O6 B3 1.511(8) . ?
F24 C53 1.358(7) . ?
F18 C30 1.339(7) . ?
O8 C41 1.275(7) . ?
O8 B4 1.530(8) . ?
O11 C113 1.295(7) . ?
O11 B6 1.512(8) . ?
F17 C29 1.359(7) . ?
F27 C57 1.355(7) . ?
F41 C90 1.367(7) . ?
F44 C93 1.357(7) . ?
F59 C111 1.355(7) . ?
O15 C141 1.281(7) . ?
O15 B8 1.522(8) . ?
F54 C105 1.344(7) . ?
F51 C102 1.342(7) . ?
O10 C81 1.269(7) . ?
O10 B6 1.521(8) . ?
O2 C1 1.269(7) . ?
O2 B1 1.523(8) . ?
F32 C77 1.342(8) . ?
F6 C16 1.351(7) . ?
F4 C13 1.332(8) . ?
F74 C159 1.339(7) . ?
F35 C80 1.357(8) . ?
O7 C61 1.265(7) . ?
O7 B4 1.524(8) . ?
F80 C154 1.350(7) . ?
F8 C18 1.351(7) . ?
F57 C109 1.343(7) . ?
F3 C12 1.339(8) . ?
O5 C41 1.274(7) . ?
O5 B3 1.535(8) . ?
F64 C131 1.352(7) . ?
F28 C58 1.361(7) . ?
F50 C100 1.360(7) . ?
O4 C1 1.279(7) . ?
O4 B2 1.514(8) . ?
O1 C33 1.283(7) . ?
O1 B1 1.519(8) . ?
F2 C11 1.348(8) . ?
F23 C52 1.340(8) . ?
F53 C104 1.342(8) . ?
O13 C121 1.268(7) . ?
O13 B7 1.513(8) . ?
O16 C121 1.286(7) . ?
O16 B8 1.524(8) . ?
F58 C110 1.352(7) . ?
F62 C133 1.352(7) . ?
O3 C33 1.269(7) . ?
O3 B2 1.506(8) . ?
F33 C78 1.334(8) . ?
F9 C19 1.346(8) . ?
F36 C70 1.350(8) . ?
O14 C141 1.262(7) . ?
O14 B7 1.495(9) . ?
F73 C158 1.348(7) . ?
F43 C92 1.342(7) . ?
F48 C98 1.349(8) . ?
F47 C97 1.354(8) . ?
F72 C157 1.363(7) . ?
F22 C51 1.340(7) . ?
F52 C103 1.348(7) . ?
F7 C17 1.348(8) . ?
F66 C140 1.340(9) . ?
F42 C91 1.335(8) . ?
F76 C150 1.348(8) . ?
F63 C132 1.348(8) . ?
F70 C136 1.350(9) . ?
F79 C153 1.343(8) . ?
F39 C73 1.354(8) . ?
F38 C72 1.347(7) . ?
F49 C99 1.334(8) . ?
F37 C71 1.355(8) . ?
F34 C79 1.346(8) . ?
F78 C152 1.344(8) . ?
F77 C151 1.356(8) . ?
C5 C4 1.384(8) . ?
C5 C7 1.387(8) . ?
C5 C6 1.514(9) . ?
C44 C43 1.389(8) . ?
C44 C45 1.405(8) . ?
C44 H44A 0.9500 . ?
F67 C139 1.340(9) . ?
C82 C83 1.392(8) . ?
C82 C88 1.405(8) . ?
C82 C81 1.452(8) . ?
F69 C137 1.331(9) . ?
C45 C47 1.386(8) . ?
C45 C46 1.515(8) . ?
C113 C114 1.451(8) . ?
C48 C47 1.379(8) . ?
C48 C42 1.399(8) . ?
C48 H48A 0.9500 . ?
C85 C87 1.391(8) . ?
C85 C84 1.402(8) . ?
C85 C86 1.503(8) . ?
F68 C138 1.344(9) . ?
C4 C3 1.362(8) . ?
C4 H4A 0.9500 . ?
C7 C8 1.375(8) . ?
C7 H7A 0.9500 . ?
C88 C87 1.358(8) . ?
C88 H88A 0.9500 . ?
C32 C31 1.372(8) . ?
C32 C27 1.382(8) . ?
C84 C83 1.370(8) . ?
C84 H84A 0.9500 . ?
C123 C124 1.377(8) . ?
C123 C122 1.391(8) . ?
C123 H12A 0.9500 . ?
C62 C68 1.395(8) . ?
C62 C63 1.399(8) . ?
C62 C61 1.443(8) . ?
C94 C93 1.372(9) . ?
C94 C89 1.383(9) . ?
C117 C116 1.375(9) . ?
C117 C119 1.387(9) . ?
C117 C118 1.517(9) . ?
C112 C111 1.375(9) . ?
C112 C107 1.393(8) . ?
C3 C2 1.386(8) . ?
C3 H3A 0.9500 . ?
C124 C125 1.400(9) . ?
C124 H12B 0.9500 . ?
C8 C2 1.395(8) . ?
C8 H8A 0.9500 . ?
C107 C108 1.378(9) . ?
C107 B6 1.624(9) . ?
C47 H47A 0.9500 . ?
C33 C34 1.456(8) . ?
C121 C122 1.451(8) . ?
C43 C42 1.394(8) . ?
C43 H43A 0.9500 . ?
C75 C80 1.377(9) . ?
C75 C76 1.384(9) . ?
C75 B4 1.606(10) . ?
C122 C128 1.410(8) . ?
C41 C42 1.449(8) . ?
C83 H83A 0.9500 . ?
C63 C64 1.375(9) . ?
C63 H63A 0.9500 . ?
C142 C143 1.372(9) . ?
C142 C148 1.394(8) . ?
C142 C141 1.465(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C115 C116 1.383(9) . ?
C115 C114 1.383(8) . ?
C115 H11A 0.9500 . ?
C87 H87A 0.9500 . ?
C34 C35 1.380(8) . ?
C34 C40 1.409(8) . ?
C14 C13 1.375(9) . ?
C14 C9 1.382(9) . ?
C2 C1 1.451(8) . ?
C116 H11B 0.9500 . ?
C129 C134 1.387(8) . ?
C129 C130 1.393(9) . ?
C129 B7 1.614(10) . ?
C127 C128 1.361(8) . ?
C127 C125 1.393(9) . ?
C127 H12C 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C149 C150 1.378(9) . ?
C149 C154 1.388(9) . ?
C149 B8 1.631(9) . ?
C20 C19 1.385(9) . ?
C20 C15 1.391(9) . ?
C114 C120 1.384(8) . ?
C125 C126 1.500(9) . ?
C54 C49 1.379(8) . ?
C54 C53 1.380(9) . ?
C145 C144 1.383(9) . ?
C145 C147 1.389(9) . ?
C145 C146 1.516(9) . ?
C60 C59 1.380(8) . ?
C60 C55 1.387(8) . ?
C11 C10 1.371(9) . ?
C11 C12 1.377(10) . ?
C89 C90 1.382(9) . ?
C89 B5 1.623(9) . ?
C111 C110 1.369(10) . ?
C109 C110 1.363(9) . ?
C109 C108 1.381(9) . ?
C128 H12D 0.9500 . ?
C57 C58 1.359(10) . ?
C57 C56 1.379(9) . ?
C51 C52 1.373(10) . ?
C51 C50 1.373(9) . ?
C18 C19 1.364(10) . ?
C18 C17 1.365(10) . ?
C154 C153 1.369(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C69 C70 1.378(9) . ?
C69 C74 1.391(9) . ?
C69 B4 1.609(9) . ?
C58 C59 1.367(9) . ?
C153 C152 1.373(10) . ?
C56 C55 1.379(8) . ?
C35 C36 1.373(9) . ?
C35 H35A 0.9500 . ?
C55 B3 1.618(9) . ?
C160 C159 1.389(9) . ?
C160 C155 1.396(8) . ?
C143 C144 1.386(9) . ?
C143 H14A 0.9500 . ?
C101 C106 1.378(8) . ?
C101 C102 1.384(8) . ?
C101 B6 1.610(10) . ?
C155 C156 1.385(8) . ?
C155 B8 1.590(9) . ?
C148 C147 1.374(9) . ?
C148 H14B 0.9500 . ?
C106 C105 1.383(9) . ?
C104 C103 1.364(10) . ?
C104 C105 1.378(10) . ?
C13 C12 1.369(10) . ?
C90 C91 1.374(9) . ?
C15 C16 1.385(9) . ?
C15 B2 1.604(10) . ?
C93 C92 1.359(10) . ?
C49 C50 1.393(9) . ?
C49 B3 1.617(9) . ?
C29 C30 1.367(9) . ?
C29 C28 1.376(9) . ?
C120 C119 1.388(9) . ?
C120 H12E 0.9500 . ?
C159 C158 1.377(9) . ?
C98 C97 1.363(10) . ?
C98 C99 1.374(10) . ?
C68 C67 1.390(9) . ?
C68 H68A 0.9500 . ?
C52 C53 1.362(10) . ?
C119 H11C 0.9500 . ?
C64 C65 1.381(9) . ?
C64 H64A 0.9500 . ?
C76 C77 1.381(9) . ?
C39 C40 1.379(8) . ?
C39 C37 1.383(9) . ?
C39 H39A 0.9500 . ?
C78 C77 1.366(10) . ?
C78 C79 1.385(10) . ?
C27 C28 1.372(8) . ?
C27 B1 1.631(9) . ?
C80 C79 1.367(10) . ?
C91 C92 1.376(10) . ?
C130 C131 1.358(9) . ?
C147 H14C 0.9500 . ?
C134 C133 1.368(10) . ?
C31 C30 1.378(9) . ?
C36 C37 1.405(9) . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?
C96 C97 1.380(9) . ?
C96 C95 1.393(8) . ?
C158 C157 1.357(9) . ?
C65 C67 1.381(9) . ?
C65 C66 1.508(9) . ?
C74 C73 1.358(9) . ?
C151 C152 1.347(11) . ?
C151 C150 1.382(9) . ?
C133 C132 1.354(10) . ?
C102 C103 1.372(9) . ?
C67 H67A 0.9500 . ?
C99 C100 1.387(10) . ?
C37 C38 1.504(9) . ?
C17 C16 1.364(9) . ?
C9 C10 1.385(8) . ?
C9 B2 1.626(9) . ?
C73 C72 1.363(10) . ?
C95 C100 1.380(9) . ?
C95 B5 1.607(9) . ?
C144 H14D 0.9500 . ?
C131 C132 1.381(10) . ?
C157 C156 1.361(9) . ?
C72 C71 1.378(11) . ?
C135 C136 1.372(10) . ?
C135 C140 1.392(10) . ?
C135 B7 1.621(10) . ?
C70 C71 1.368(10) . ?
C140 C139 1.398(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C139 C138 1.360(12) . ?
C126 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C138 C137 1.366(12) . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C146 H14G 0.9800 . ?
C136 C137 1.380(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B1 C21 1.603(9) . ?
C21 C26 1.379(9) . ?
C21 C22 1.398(8) . ?
C22 F11 1.341(7) . ?
C22 C23 1.380(9) . ?
C23 F12 1.342(7) . ?
C23 C24 1.370(10) . ?
C24 C25 1.355(10) . ?
C24 F13 1.359(7) . ?
C25 F14 1.354(8) . ?
C25 C26 1.364(9) . ?
C26 F15 1.357(7) . ?

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
C81 O9 B5 135.6(5) . . ?
C113 O12 B5 136.3(5) . . ?
C61 O6 B3 130.8(5) . . ?
C41 O8 B4 136.6(5) . . ?
C113 O11 B6 130.7(5) . . ?
C141 O15 B8 129.5(5) . . ?
C81 O10 B6 134.9(5) . . ?
C1 O2 B1 129.9(5) . . ?
C61 O7 B4 137.3(5) . . ?
C41 O5 B3 134.5(5) . . ?
C1 O4 B2 144.8(5) . . ?
C33 O1 B1 131.5(5) . . ?
C121 O13 B7 140.1(5) . . ?
C121 O16 B8 129.3(5) . . ?
C33 O3 B2 147.2(5) . . ?
C141 O14 B7 149.0(5) . . ?
C4 C5 C7 118.9(6) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C5 C6 120.9(6) . . ?
C43 C44 C45 121.3(6) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C83 C82 C88 119.0(6) . . ?
C83 C82 C81 120.8(5) . . ?
C88 C82 C81 120.1(5) . . ?
C47 C45 C44 118.4(6) . . ?
C47 C45 C46 121.9(6) . . ?
C44 C45 C46 119.7(6) . . ?
O12 C113 O11 124.2(5) . . ?
O12 C113 C114 117.7(5) . . ?
O11 C113 C114 118.1(5) . . ?
C47 C48 C42 120.7(6) . . ?
C47 C48 H48A 119.7 . . ?
C42 C48 H48A 119.7 . . ?
C87 C85 C84 117.6(6) . . ?
C87 C85 C86 121.6(6) . . ?
C84 C85 C86 120.8(6) . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C8 C7 C5 121.4(6) . . ?
C8 C7 H7A 119.3 . . ?
C5 C7 H7A 119.3 . . ?
C87 C88 C82 120.5(6) . . ?
C87 C88 H88A 119.7 . . ?
C82 C88 H88A 119.7 . . ?
F20 C32 C31 116.2(5) . . ?
F20 C32 C27 119.6(5) . . ?
C31 C32 C27 124.2(6) . . ?
C83 C84 C85 121.9(6) . . ?
C83 C84 H84A 119.0 . . ?
C85 C84 H84A 119.0 . . ?
C124 C123 C122 120.2(6) . . ?
C124 C123 H12A 119.9 . . ?
C122 C123 H12A 119.9 . . ?
C68 C62 C63 118.7(6) . . ?
C68 C62 C61 120.1(5) . . ?
C63 C62 C61 120.7(6) . . ?
F45 C94 C93 115.9(6) . . ?
F45 C94 C89 120.7(6) . . ?
C93 C94 C89 123.4(6) . . ?
C116 C117 C119 117.5(6) . . ?
C116 C117 C118 121.0(6) . . ?
C119 C117 C118 121.5(6) . . ?
F60 C112 C111 115.6(6) . . ?
F60 C112 C107 121.2(6) . . ?
C111 C112 C107 123.1(6) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
O7 C61 O6 123.9(5) . . ?
O7 C61 C62 118.6(5) . . ?
O6 C61 C62 117.5(5) . . ?
C123 C124 C125 120.5(6) . . ?
C123 C124 H12B 119.7 . . ?
C125 C124 H12B 119.7 . . ?
C7 C8 C2 118.8(6) . . ?
C7 C8 H8A 120.6 . . ?
C2 C8 H8A 120.6 . . ?
C108 C107 C112 113.7(6) . . ?
C108 C107 B6 120.0(5) . . ?
C112 C107 B6 126.1(6) . . ?
C48 C47 C45 120.9(6) . . ?
C48 C47 H47A 119.6 . . ?
C45 C47 H47A 119.6 . . ?
O3 C33 O1 125.1(6) . . ?
O3 C33 C34 117.1(5) . . ?
O1 C33 C34 117.8(5) . . ?
O13 C121 O16 123.7(5) . . ?
O13 C121 C122 119.9(5) . . ?
O16 C121 C122 116.4(5) . . ?
C44 C43 C42 119.4(6) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C80 C75 C76 113.7(6) . . ?
C80 C75 B4 122.3(6) . . ?
C76 C75 B4 123.9(6) . . ?
C123 C122 C128 119.4(6) . . ?
C123 C122 C121 120.8(6) . . ?
C128 C122 C121 119.8(5) . . ?
O5 C41 O8 124.6(6) . . ?
O5 C41 C42 117.8(5) . . ?
O8 C41 C42 117.7(5) . . ?
C84 C83 C82 119.5(6) . . ?
C84 C83 H83A 120.2 . . ?
C82 C83 H83A 120.2 . . ?
C64 C63 C62 119.7(6) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C143 C142 C148 119.0(6) . . ?
C143 C142 C141 120.9(6) . . ?
C148 C142 C141 119.9(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C116 C115 C114 119.9(6) . . ?
C116 C115 H11A 120.1 . . ?
C114 C115 H11A 120.1 . . ?
C88 C87 C85 121.4(6) . . ?
C88 C87 H87A 119.3 . . ?
C85 C87 H87A 119.3 . . ?
O10 C81 O9 124.5(5) . . ?
O10 C81 C82 118.2(5) . . ?
O9 C81 C82 117.3(5) . . ?
C35 C34 C40 119.1(6) . . ?
C35 C34 C33 121.4(6) . . ?
C40 C34 C33 119.4(6) . . ?
F5 C14 C13 115.2(6) . . ?
F5 C14 C9 120.4(6) . . ?
C13 C14 C9 124.4(6) . . ?
C3 C2 C8 119.7(5) . . ?
C3 C2 C1 120.9(5) . . ?
C8 C2 C1 119.4(5) . . ?
C117 C116 C115 121.8(6) . . ?
C117 C116 H11B 119.1 . . ?
C115 C116 H11B 119.1 . . ?
C134 C129 C130 113.3(6) . . ?
C134 C129 B7 126.9(6) . . ?
C130 C129 B7 119.5(6) . . ?
C128 C127 C125 121.4(6) . . ?
C128 C127 H12C 119.3 . . ?
C125 C127 H12C 119.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C150 C149 C154 113.5(6) . . ?
C150 C149 B8 125.0(6) . . ?
C154 C149 B8 121.4(6) . . ?
F10 C20 C19 115.4(6) . . ?
F10 C20 C15 120.7(6) . . ?
C19 C20 C15 123.9(7) . . ?
C115 C114 C120 119.7(6) . . ?
C115 C114 C113 120.5(6) . . ?
C120 C114 C113 119.8(6) . . ?
C127 C125 C124 118.6(6) . . ?
C127 C125 C126 120.3(6) . . ?
C124 C125 C126 121.0(6) . . ?
F25 C54 C49 119.8(6) . . ?
F25 C54 C53 115.7(6) . . ?
C49 C54 C53 124.5(6) . . ?
C144 C145 C147 118.4(6) . . ?
C144 C145 C146 121.4(7) . . ?
C147 C145 C146 120.2(7) . . ?
F30 C60 C59 116.8(6) . . ?
F30 C60 C55 119.3(5) . . ?
C59 C60 C55 124.0(6) . . ?
F2 C11 C10 120.6(7) . . ?
F2 C11 C12 120.7(7) . . ?
C10 C11 C12 118.7(7) . . ?
O2 C1 O4 122.7(6) . . ?
O2 C1 C2 118.5(5) . . ?
O4 C1 C2 118.8(5) . . ?
C94 C89 C90 113.7(6) . . ?
C94 C89 B5 126.7(6) . . ?
C90 C89 B5 119.7(6) . . ?
F59 C111 C110 119.9(6) . . ?
F59 C111 C112 120.0(6) . . ?
C110 C111 C112 120.0(6) . . ?
F57 C109 C110 120.1(6) . . ?
F57 C109 C108 121.2(6) . . ?
C110 C109 C108 118.7(6) . . ?
C127 C128 C122 119.7(6) . . ?
C127 C128 H12D 120.1 . . ?
C122 C128 H12D 120.1 . . ?
F27 C57 C58 119.8(6) . . ?
F27 C57 C56 120.5(6) . . ?
C58 C57 C56 119.7(6) . . ?
O14 C141 O15 124.8(6) . . ?
O14 C141 C142 118.6(6) . . ?
O15 C141 C142 116.7(6) . . ?
F22 C51 C52 120.5(6) . . ?
F22 C51 C50 120.2(6) . . ?
C52 C51 C50 119.3(6) . . ?
F8 C18 C19 119.8(7) . . ?
F8 C18 C17 120.7(7) . . ?
C19 C18 C17 119.5(6) . . ?
F80 C154 C153 116.5(6) . . ?
F80 C154 C149 119.2(6) . . ?
C153 C154 C149 124.3(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C70 C69 C74 113.3(6) . . ?
C70 C69 B4 126.6(6) . . ?
C74 C69 B4 120.0(6) . . ?
C57 C58 F28 120.7(6) . . ?
C57 C58 C59 120.0(6) . . ?
F28 C58 C59 119.3(7) . . ?
F79 C153 C154 120.9(7) . . ?
F79 C153 C152 119.6(7) . . ?
C154 C153 C152 119.5(7) . . ?
F26 C56 C55 121.2(5) . . ?
F26 C56 C57 115.4(6) . . ?
C55 C56 C57 123.4(6) . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C56 C55 C60 114.2(6) . . ?
C56 C55 B3 126.8(6) . . ?
C60 C55 B3 118.9(5) . . ?
F75 C160 C159 116.5(6) . . ?
F75 C160 C155 119.8(6) . . ?
C159 C160 C155 123.7(6) . . ?
C142 C143 C144 120.6(6) . . ?
C142 C143 H14A 119.7 . . ?
C144 C143 H14A 119.7 . . ?
C106 C101 C102 114.1(6) . . ?
C106 C101 B6 124.0(5) . . ?
C102 C101 B6 121.6(5) . . ?
C156 C155 C160 113.3(6) . . ?
C156 C155 B8 123.1(5) . . ?
C160 C155 B8 123.6(6) . . ?
C147 C148 C142 120.4(6) . . ?
C147 C148 H14B 119.8 . . ?
C142 C148 H14B 119.8 . . ?
F55 C106 C101 120.2(6) . . ?
F55 C106 C105 115.5(6) . . ?
C101 C106 C105 124.2(6) . . ?
C43 C42 C48 119.4(6) . . ?
C43 C42 C41 119.7(5) . . ?
C48 C42 C41 120.9(5) . . ?
F53 C104 C103 121.5(7) . . ?
F53 C104 C105 119.7(7) . . ?
C103 C104 C105 118.8(6) . . ?
F4 C13 C12 119.3(6) . . ?
F4 C13 C14 121.5(7) . . ?
C12 C13 C14 119.2(7) . . ?
F41 C90 C91 116.2(6) . . ?
F41 C90 C89 119.0(6) . . ?
C91 C90 C89 124.8(6) . . ?
C16 C15 C20 113.2(6) . . ?
C16 C15 B2 121.1(6) . . ?
C20 C15 B2 125.7(6) . . ?
F3 C12 C13 121.1(7) . . ?
F3 C12 C11 119.3(7) . . ?
C13 C12 C11 119.6(7) . . ?
F44 C93 C92 119.6(6) . . ?
F44 C93 C94 120.0(6) . . ?
C92 C93 C94 120.4(7) . . ?
C54 C49 C50 113.1(6) . . ?
C54 C49 B3 124.2(5) . . ?
C50 C49 B3 122.3(6) . . ?
F58 C110 C109 119.9(7) . . ?
F58 C110 C111 120.5(6) . . ?
C109 C110 C111 119.6(6) . . ?
F17 C29 C30 119.2(6) . . ?
F17 C29 C28 120.8(6) . . ?
C30 C29 C28 119.9(6) . . ?
C119 C120 C114 119.1(6) . . ?
C119 C120 H12E 120.5 . . ?
C114 C120 H12E 120.5 . . ?
F74 C159 C158 121.5(7) . . ?
F74 C159 C160 119.8(6) . . ?
C158 C159 C160 118.7(6) . . ?
F48 C98 C97 121.1(7) . . ?
F48 C98 C99 119.2(7) . . ?
C97 C98 C99 119.7(7) . . ?
C67 C68 C62 120.0(6) . . ?
C67 C68 H68A 120.0 . . ?
C62 C68 H68A 120.0 . . ?
F9 C19 C18 120.6(7) . . ?
F9 C19 C20 120.2(7) . . ?
C18 C19 C20 119.1(7) . . ?
F23 C52 C53 120.2(7) . . ?
F23 C52 C51 120.6(7) . . ?
C53 C52 C51 119.2(7) . . ?
C120 C119 C117 122.0(6) . . ?
C120 C119 H11C 119.0 . . ?
C117 C119 H11C 119.0 . . ?
C63 C64 C65 122.1(6) . . ?
C63 C64 H64A 118.9 . . ?
C65 C64 H64A 118.9 . . ?
F31 C76 C77 115.9(6) . . ?
F31 C76 C75 119.9(6) . . ?
C77 C76 C75 124.1(6) . . ?
C40 C39 C37 122.2(6) . . ?
C40 C39 H39A 118.9 . . ?
C37 C39 H39A 118.9 . . ?
F56 C108 C107 119.0(6) . . ?
F56 C108 C109 116.2(6) . . ?
C107 C108 C109 124.8(6) . . ?
F33 C78 C77 120.6(7) . . ?
F33 C78 C79 121.1(7) . . ?
C77 C78 C79 118.2(7) . . ?
C52 C53 F24 120.4(6) . . ?
C52 C53 C54 119.5(6) . . ?
F24 C53 C54 120.1(6) . . ?
F29 C59 C58 120.8(6) . . ?
F29 C59 C60 120.5(6) . . ?
C58 C59 C60 118.7(6) . . ?
C28 C27 C32 113.9(6) . . ?
C28 C27 B1 125.0(5) . . ?
C32 C27 B1 121.2(5) . . ?
F35 C80 C79 115.9(6) . . ?
F35 C80 C75 120.0(6) . . ?
C79 C80 C75 124.2(7) . . ?
F42 C91 C90 121.2(7) . . ?
F42 C91 C92 120.3(7) . . ?
C90 C91 C92 118.5(7) . . ?
C131 C130 F65 117.3(6) . . ?
C131 C130 C129 124.7(6) . . ?
F65 C130 C129 118.0(6) . . ?
C148 C147 C145 120.9(6) . . ?
C148 C147 H14C 119.6 . . ?
C145 C147 H14C 119.6 . . ?
F61 C134 C133 116.9(6) . . ?
F61 C134 C129 119.8(6) . . ?
C133 C134 C129 123.3(7) . . ?
F19 C31 C32 120.7(6) . . ?
F19 C31 C30 119.9(6) . . ?
C32 C31 C30 119.4(6) . . ?
F32 C77 C78 119.7(7) . . ?
F32 C77 C76 120.7(7) . . ?
C78 C77 C76 119.6(7) . . ?
C35 C36 C37 121.3(6) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C39 C40 C34 119.4(6) . . ?
C39 C40 H40A 120.3 . . ?
C34 C40 H40A 120.3 . . ?
F46 C96 C97 115.8(6) . . ?
F46 C96 C95 120.3(6) . . ?
C97 C96 C95 123.9(6) . . ?
F47 C97 C98 119.7(6) . . ?
F47 C97 C96 120.7(7) . . ?
C98 C97 C96 119.6(7) . . ?
F73 C158 C157 121.5(7) . . ?
F73 C158 C159 118.9(6) . . ?
C157 C158 C159 119.6(6) . . ?
F18 C30 C29 121.9(6) . . ?
F18 C30 C31 119.5(6) . . ?
C29 C30 C31 118.5(6) . . ?
C67 C65 C64 118.1(6) . . ?
C67 C65 C66 119.8(7) . . ?
C64 C65 C66 122.1(6) . . ?
C73 C74 F40 116.0(6) . . ?
C73 C74 C69 125.0(7) . . ?
F40 C74 C69 119.1(5) . . ?
C152 C151 F77 120.0(7) . . ?
C152 C151 C150 120.5(7) . . ?
F77 C151 C150 119.5(7) . . ?
F62 C133 C132 118.8(7) . . ?
F62 C133 C134 120.3(7) . . ?
C132 C133 C134 120.8(7) . . ?
F16 C28 C27 120.2(6) . . ?
F16 C28 C29 115.8(5) . . ?
C27 C28 C29 124.0(6) . . ?
F51 C102 C103 116.3(6) . . ?
F51 C102 C101 120.3(6) . . ?
C103 C102 C101 123.4(6) . . ?
C65 C67 C68 121.2(6) . . ?
C65 C67 H67A 119.4 . . ?
C68 C67 H67A 119.4 . . ?
F54 C105 C104 119.6(6) . . ?
F54 C105 C106 121.4(6) . . ?
C104 C105 C106 118.9(6) . . ?
F49 C99 C98 120.3(7) . . ?
F49 C99 C100 121.1(7) . . ?
C98 C99 C100 118.6(7) . . ?
C39 C37 C36 117.4(6) . . ?
C39 C37 C38 120.8(6) . . ?
C36 C37 C38 121.8(6) . . ?
F7 C17 C18 119.3(6) . . ?
F7 C17 C16 121.0(7) . . ?
C18 C17 C16 119.7(7) . . ?
C14 C9 C10 113.4(6) . . ?
C14 C9 B2 126.5(6) . . ?
C10 C9 B2 120.1(6) . . ?
F76 C150 C149 120.4(6) . . ?
F76 C150 C151 116.2(6) . . ?
C149 C150 C151 123.5(7) . . ?
F39 C73 C74 122.1(7) . . ?
F39 C73 C72 118.8(7) . . ?
C74 C73 C72 119.0(7) . . ?
C100 C95 C96 113.4(6) . . ?
C100 C95 B5 122.9(5) . . ?
C96 C95 B5 123.4(6) . . ?
C145 C144 C143 120.8(7) . . ?
C145 C144 H14D 119.6 . . ?
C143 C144 H14D 119.6 . . ?
F1 C10 C11 117.1(6) . . ?
F1 C10 C9 118.1(6) . . ?
C11 C10 C9 124.8(6) . . ?
F64 C131 C130 121.5(7) . . ?
F64 C131 C132 119.4(7) . . ?
C130 C131 C132 119.1(7) . . ?
C158 C157 C156 120.0(6) . . ?
C158 C157 F72 119.2(6) . . ?
C156 C157 F72 120.7(6) . . ?
F38 C72 C73 120.7(8) . . ?
F38 C72 C71 120.1(7) . . ?
C73 C72 C71 119.2(7) . . ?
F52 C103 C104 119.0(7) . . ?
F52 C103 C102 120.5(7) . . ?
C104 C103 C102 120.5(6) . . ?
F50 C100 C95 119.5(6) . . ?
F50 C100 C99 115.8(6) . . ?
C95 C100 C99 124.7(7) . . ?
C136 C135 C140 113.4(7) . . ?
C136 C135 B7 125.9(7) . . ?
C140 C135 B7 120.7(6) . . ?
F6 C16 C17 116.5(6) . . ?
F6 C16 C15 119.0(6) . . ?
C17 C16 C15 124.5(7) . . ?
F21 C50 C51 116.0(6) . . ?
F21 C50 C49 119.6(6) . . ?
C51 C50 C49 124.3(6) . . ?
F36 C70 C71 116.3(6) . . ?
F36 C70 C69 119.8(6) . . ?
C71 C70 C69 123.9(7) . . ?
F37 C71 C70 120.4(8) . . ?
F37 C71 C72 120.1(7) . . ?
C70 C71 C72 119.5(7) . . ?
F71 C156 C157 116.2(6) . . ?
F71 C156 C155 119.2(6) . . ?
C157 C156 C155 124.6(6) . . ?
F43 C92 C93 120.8(7) . . ?
F43 C92 C91 120.0(7) . . ?
C93 C92 C91 119.2(6) . . ?
F63 C132 C133 121.4(7) . . ?
F63 C132 C131 119.9(7) . . ?
C133 C132 C131 118.7(7) . . ?
O11 B6 O10 109.1(5) . . ?
O11 B6 C101 113.6(5) . . ?
O10 B6 C101 111.4(5) . . ?
O11 B6 C107 104.6(5) . . ?
O10 B6 C107 102.8(5) . . ?
C101 B6 C107 114.5(5) . . ?
F66 C140 C135 121.1(7) . . ?
F66 C140 C139 115.5(7) . . ?
C135 C140 C139 123.4(8) . . ?
F78 C152 C151 120.7(7) . . ?
F78 C152 C153 120.4(7) . . ?
C151 C152 C153 118.8(7) . . ?
F34 C79 C80 121.0(7) . . ?
F34 C79 C78 119.0(7) . . ?
C80 C79 C78 120.1(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F67 C139 C138 120.2(8) . . ?
F67 C139 C140 120.5(9) . . ?
C138 C139 C140 119.2(8) . . ?
C125 C126 H12F 109.5 . . ?
C125 C126 H12G 109.5 . . ?
H12F C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
H12F C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
O9 B5 O12 109.8(5) . . ?
O9 B5 C95 113.7(5) . . ?
O12 B5 C95 109.5(5) . . ?
O9 B5 C89 103.8(5) . . ?
O12 B5 C89 104.2(5) . . ?
C95 B5 C89 115.3(5) . . ?
O16 B8 O15 104.8(5) . . ?
O16 B8 C155 113.6(5) . . ?
O15 B8 C155 112.7(5) . . ?
O16 B8 C149 101.6(5) . . ?
O15 B8 C149 104.5(5) . . ?
C155 B8 C149 118.1(5) . . ?
F68 C138 C137 120.5(10) . . ?
F68 C138 C139 119.5(10) . . ?
C137 C138 C139 120.0(8) . . ?
C145 C146 H14E 109.5 . . ?
C145 C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C145 C146 H14G 109.5 . . ?
H14E C146 H14G 109.5 . . ?
H14F C146 H14G 109.5 . . ?
F70 C136 C135 119.4(7) . . ?
F70 C136 C137 115.3(8) . . ?
C135 C136 C137 125.3(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F69 C137 C138 120.2(8) . . ?
F69 C137 C136 121.1(9) . . ?
C138 C137 C136 118.6(8) . . ?
O6 B3 O5 109.2(5) . . ?
O6 B3 C55 105.9(5) . . ?
O5 B3 C55 103.0(5) . . ?
O6 B3 C49 112.7(5) . . ?
O5 B3 C49 110.6(5) . . ?
C55 B3 C49 114.9(5) . . ?
O1 B1 O2 106.3(5) . . ?
O1 B1 C21 106.1(5) . . ?
O2 B1 C21 103.1(5) . . ?
O1 B1 C27 109.9(5) . . ?
O2 B1 C27 112.7(5) . . ?
C21 B1 C27 117.8(5) . . ?
O14 B7 O13 112.7(5) . . ?
O14 B7 C129 107.3(5) . . ?
O13 B7 C129 104.6(5) . . ?
O14 B7 C135 107.8(6) . . ?
O13 B7 C135 107.2(5) . . ?
C129 B7 C135 117.3(5) . . ?
O3 B2 O4 113.0(5) . . ?
O3 B2 C15 108.2(5) . . ?
O4 B2 C15 105.7(5) . . ?
O3 B2 C9 105.7(5) . . ?
O4 B2 C9 104.4(5) . . ?
C15 B2 C9 120.1(5) . . ?
O8 B4 O7 109.7(5) . . ?
O8 B4 C75 112.5(5) . . ?
O7 B4 C75 109.4(5) . . ?
O8 B4 C69 103.6(5) . . ?
O7 B4 C69 103.7(5) . . ?
C75 B4 C69 117.4(5) . . ?
C26 C21 C22 113.1(6) . . ?
C26 C21 B1 127.3(6) . . ?
C22 C21 B1 119.6(5) . . ?
F11 C22 C23 116.9(6) . . ?
F11 C22 C21 119.3(5) . . ?
C23 C22 C21 123.8(6) . . ?
F12 C23 C24 120.2(6) . . ?
F12 C23 C22 120.7(6) . . ?
C24 C23 C22 119.0(6) . . ?
C25 C24 F13 120.4(7) . . ?
C25 C24 C23 119.5(6) . . ?
F13 C24 C23 120.0(7) . . ?
F14 C25 C24 119.8(6) . . ?
F14 C25 C26 120.3(7) . . ?
C24 C25 C26 119.9(7) . . ?
F15 C26 C25 116.2(6) . . ?
F15 C26 C21 119.2(6) . . ?
C25 C26 C21 124.7(7) . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.062

