# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_fa098

_audit_creation_date             2013-03-13T14:16:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H38 B2 F4 O8'
_chemical_formula_sum            'C42 H38 B2 F4 O8'
_chemical_formula_weight         768.34
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1429(4)
_cell_length_b                   14.0177(4)
_cell_length_c                   14.2677(5)
_cell_angle_alpha                73.452(1)
_cell_angle_beta                 68.556(1)
_cell_angle_gamma                69.722(1)
_cell_volume                     1913.58(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22355
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      26.37
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.088
_diffrn_reflns_number            22355
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             7794
_reflns_number_gt                3153
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1490P)²+0.1514P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7794
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.308
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4062(5) 0.1196(3) 0.6123(3) 0.0778(12) Uani 1 1 d . . .
H1 H 0.4912 0.1247 0.6023 0.093 Uiso 1 1 calc R . .
C2 C 0.3027(5) 0.2088(3) 0.6044(3) 0.0691(11) Uani 1 1 d . . .
C3 C 0.3174(5) 0.3097(3) 0.5894(3) 0.0737(12) Uani 1 1 d . . .
H3 H 0.398 0.3155 0.5896 0.088 Uiso 1 1 calc R . .
C4 C 0.2206(4) 0.3967(3) 0.5751(3) 0.0701(11) Uani 1 1 d . . .
H4 H 0.1415 0.3883 0.5749 0.084 Uiso 1 1 calc R . .
C5 C 0.2248(4) 0.5023(3) 0.5600(3) 0.0661(11) Uani 1 1 d . . .
C6 C 0.3305(4) 0.5264(3) 0.5688(3) 0.0714(11) Uani 1 1 d . . .
H6 H 0.4013 0.4735 0.5861 0.086 Uiso 1 1 calc R . .
C7 C 0.3317(5) 0.6277(3) 0.5523(3) 0.0769(12) Uani 1 1 d . . .
H7 H 0.4044 0.6425 0.5568 0.092 Uiso 1 1 calc R . .
C8 C 0.2268(5) 0.7070(3) 0.5293(3) 0.0722(12) Uani 1 1 d . . .
C9 C 0.1194(5) 0.6861(3) 0.5224(3) 0.0789(13) Uani 1 1 d . . .
H9 H 0.0472 0.7395 0.5081 0.095 Uiso 1 1 calc R . .
C10 C 0.1203(4) 0.5841(3) 0.5371(3) 0.0760(12) Uani 1 1 d . . .
H10 H 0.048 0.5699 0.5314 0.091 Uiso 1 1 calc R . .
C11 C 0.3842(5) 0.0229(3) 0.6349(3) 0.0721(12) Uani 1 1 d . . .
C12 C 0.4855(5) -0.0714(3) 0.6509(3) 0.0770(12) Uani 1 1 d . . .
H12 H 0.5693 -0.0671 0.6456 0.092 Uiso 1 1 calc R . .
C13 C 0.4658(5) -0.1648(3) 0.6730(3) 0.0749(12) Uani 1 1 d . . .
H13 H 0.3803 -0.1657 0.6789 0.09 Uiso 1 1 calc R . .
C14 C 0.5594(5) -0.2646(3) 0.6892(3) 0.0671(11) Uani 1 1 d . . .
C15 C 0.6907(5) -0.2761(3) 0.6837(3) 0.0787(13) Uani 1 1 d . . .
H15 H 0.7199 -0.2176 0.6702 0.094 Uiso 1 1 calc R . .
C16 C 0.7782(5) -0.3724(3) 0.6980(3) 0.0807(13) Uani 1 1 d . . .
H16 H 0.8649 -0.3784 0.6958 0.097 Uiso 1 1 calc R . .
C17 C 0.7375(5) -0.4609(3) 0.7158(3) 0.0733(12) Uani 1 1 d . . .
C18 C 0.6083(5) -0.4515(3) 0.7231(3) 0.0771(12) Uani 1 1 d . . .
H18 H 0.5792 -0.51 0.7364 0.093 Uiso 1 1 calc R . .
C19 C 0.5215(5) -0.3539(3) 0.7104(3) 0.0765(12) Uani 1 1 d . . .
H19 H 0.4334 -0.3483 0.7165 0.092 Uiso 1 1 calc R . .
C20 C 0.1343(6) 0.8895(4) 0.4941(5) 0.1141(19) Uani 1 1 d . . .
H20A H 0.1175 0.8838 0.4349 0.171 Uiso 1 1 calc R . .
H20B H 0.159 0.9523 0.4809 0.171 Uiso 1 1 calc R . .
H20C H 0.0548 0.8905 0.5514 0.171 Uiso 1 1 calc R . .
C21 C 0.7996(6) -0.6466(3) 0.7427(4) 0.1036(17) Uani 1 1 d . . .
H21A H 0.7323 -0.6548 0.8074 0.155 Uiso 1 1 calc R . .
H21B H 0.8782 -0.7037 0.7426 0.155 Uiso 1 1 calc R . .
H21C H 0.7661 -0.6444 0.6889 0.155 Uiso 1 1 calc R . .
C22 C 0.1202(4) 0.3349(3) 0.8622(3) 0.0768(12) Uani 1 1 d . . .
H22 H 0.0323 0.3339 0.8765 0.092 Uiso 1 1 calc R . .
C23 C 0.2202(4) 0.2432(3) 0.8606(3) 0.0684(11) Uani 1 1 d . . .
C24 C 0.1935(4) 0.1455(3) 0.8798(3) 0.0734(12) Uani 1 1 d . . .
H24 H 0.1088 0.1453 0.8828 0.088 Uiso 1 1 calc R . .
C25 C 0.2833(4) 0.0546(3) 0.8938(3) 0.0748(12) Uani 1 1 d . . .
H25 H 0.3674 0.0575 0.8895 0.09 Uiso 1 1 calc R . .
C26 C 0.2657(4) -0.0477(3) 0.9149(3) 0.0699(11) Uani 1 1 d . . .
C27 C 0.1514(4) -0.0661(3) 0.9139(3) 0.0732(12) Uani 1 1 d . . .
H27 H 0.0811 -0.0107 0.8993 0.088 Uiso 1 1 calc R . .
C28 C 0.1412(4) -0.1653(3) 0.9343(3) 0.0769(12) Uani 1 1 d . . .
H28 H 0.0641 -0.1762 0.9331 0.092 Uiso 1 1 calc R . .
C29 C 0.2432(5) -0.2491(3) 0.9566(3) 0.0729(12) Uani 1 1 d . . .
C30 C 0.3569(5) -0.2337(4) 0.9584(4) 0.0850(13) Uani 1 1 d . . .
H30 H 0.4267 -0.2894 0.9733 0.102 Uiso 1 1 calc R . .
C31 C 0.3660(5) -0.1330(4) 0.9376(4) 0.0885(14) Uani 1 1 d . . .
H31 H 0.4432 -0.1226 0.9391 0.106 Uiso 1 1 calc R . .
C32 C 0.1482(4) 0.4279(3) 0.8431(3) 0.0666(11) Uani 1 1 d . . .
C33 C 0.0449(4) 0.5241(3) 0.8460(3) 0.0726(12) Uani 1 1 d . . .
H33 H -0.0434 0.5208 0.8684 0.087 Uiso 1 1 calc R . .
C34 C 0.0653(4) 0.6170(3) 0.8192(3) 0.0683(11) Uani 1 1 d . . .
H34 H 0.154 0.6194 0.7942 0.082 Uiso 1 1 calc R . .
C35 C -0.0364(4) 0.7158(3) 0.8249(3) 0.0619(10) Uani 1 1 d . . .
C36 C -0.1669(4) 0.7221(3) 0.8870(4) 0.0786(13) Uani 1 1 d . . .
H36 H -0.1913 0.6619 0.924 0.094 Uiso 1 1 calc R . .
C37 C -0.2602(5) 0.8158(4) 0.8945(4) 0.0905(15) Uani 1 1 d . . .
H37 H -0.3469 0.8186 0.9374 0.109 Uiso 1 1 calc R . .
C38 C -0.2275(5) 0.9056(3) 0.8395(4) 0.0822(13) Uani 1 1 d . . .
C39 C -0.0995(5) 0.9020(3) 0.7791(3) 0.0810(13) Uani 1 1 d . . .
H39 H -0.0757 0.9625 0.7425 0.097 Uiso 1 1 calc R . .
C40 C -0.0053(4) 0.8070(3) 0.7728(3) 0.0781(12) Uani 1 1 d . . .
H40 H 0.0822 0.8048 0.7319 0.094 Uiso 1 1 calc R . .
C41 C 0.3266(6) -0.4339(4) 0.9903(4) 0.1098(18) Uani 1 1 d . . .
H41A H 0.4052 -0.4317 0.9327 0.165 Uiso 1 1 calc R . .
H41B H 0.2996 -0.4942 0.9969 0.165 Uiso 1 1 calc R . .
H41C H 0.346 -0.4369 1.0515 0.165 Uiso 1 1 calc R . .
C42 C -0.2998(6) 1.0899(4) 0.8055(5) 0.139(3) Uani 1 1 d . . .
H42A H -0.2227 1.0919 0.8193 0.209 Uiso 1 1 calc R . .
H42B H -0.3751 1.1452 0.8308 0.209 Uiso 1 1 calc R . .
H42C H -0.2819 1.0977 0.733 0.209 Uiso 1 1 calc R . .
B1 B 0.1599(7) 0.1058(4) 0.6193(5) 0.0863(17) Uani 1 1 d . . .
B2 B 0.3836(5) 0.3373(4) 0.8258(5) 0.0726(14) Uani 1 1 d . . .
O1 O 0.1850(3) 0.2031(2) 0.6134(3) 0.0898(10) Uani 1 1 d . . .
O2 O 0.2668(3) 0.0154(2) 0.6439(3) 0.0895(10) Uani 1 1 d . . .
O3 O 0.2401(4) 0.8037(2) 0.5166(3) 0.0989(11) Uani 1 1 d . . .
O4 O 0.8330(3) -0.5523(2) 0.7268(3) 0.0979(10) Uani 1 1 d . . .
O5 O 0.3439(3) 0.2428(2) 0.8422(2) 0.0809(9) Uani 1 1 d . . .
O6 O 0.2710(3) 0.4316(2) 0.8215(2) 0.0794(9) Uani 1 1 d . . .
O7 O 0.2213(3) -0.3438(2) 0.9754(3) 0.0999(11) Uani 1 1 d . . .
O8 O -0.3289(3) 0.9940(3) 0.8549(3) 0.1128(13) Uani 1 1 d . . .
F1 F 0.1600(3) 0.1051(2) 0.5211(3) 0.1213(11) Uani 1 1 d . . .
F2 F 0.0433(3) 0.0997(2) 0.6875(3) 0.1378(14) Uani 1 1 d . . .
F3 F 0.4287(3) 0.33268(19) 0.9048(2) 0.0948(9) Uani 1 1 d . . .
F4 F 0.4831(2) 0.34375(18) 0.7345(2) 0.0896(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(6) . ?
C1 C11 1.388(6) . ?
C1 H1 0.93 . ?
C2 O1 1.299(5) . ?
C2 C3 1.427(5) . ?
C3 C4 1.342(5) . ?
C3 H3 0.93 . ?
C4 C5 1.448(5) . ?
C4 H4 0.93 . ?
C5 C6 1.387(6) . ?
C5 C10 1.385(6) . ?
C6 C7 1.376(5) . ?
C6 H6 0.93 . ?
C7 C8 1.372(6) . ?
C7 H7 0.93 . ?
C8 C9 1.370(6) . ?
C8 O3 1.368(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 O2 1.304(5) . ?
C11 C12 1.434(6) . ?
C12 C13 1.332(6) . ?
C12 H12 0.93 . ?
C13 C14 1.442(6) . ?
C13 H13 0.93 . ?
C14 C19 1.376(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.375(6) . ?
C15 H15 0.93 . ?
C16 C17 1.390(6) . ?
C16 H16 0.93 . ?
C17 C18 1.367(6) . ?
C17 O4 1.364(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 O3 1.419(6) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 O4 1.429(5) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C32 1.374(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.93 . ?
C23 O5 1.305(5) . ?
C23 C24 1.430(5) . ?
C24 C25 1.335(6) . ?
C24 H24 0.93 . ?
C25 C26 1.447(6) . ?
C25 H25 0.93 . ?
C26 C31 1.379(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.374(5) . ?
C27 H27 0.93 . ?
C28 C29 1.378(6) . ?
C28 H28 0.93 . ?
C29 C30 1.367(6) . ?
C29 O7 1.366(5) . ?
C30 C31 1.389(6) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
C32 O6 1.304(5) . ?
C32 C33 1.438(5) . ?
C33 C34 1.323(5) . ?
C33 H33 0.93 . ?
C34 C35 1.455(5) . ?
C34 H34 0.93 . ?
C35 C40 1.373(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.367(6) . ?
C36 H36 0.93 . ?
C37 C38 1.371(6) . ?
C37 H37 0.93 . ?
C38 C39 1.363(6) . ?
C38 O8 1.365(5) . ?
C39 C40 1.383(5) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 O7 1.421(6) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 O8 1.416(6) . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
B1 F2 1.322(7) . ?
B1 F1 1.404(7) . ?
B1 O1 1.458(6) . ?
B1 O2 1.467(6) . ?
B2 F3 1.369(6) . ?
B2 F4 1.372(6) . ?
B2 O5 1.469(6) . ?
B2 O6 1.479(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
C2 C1 C11 120.7(4) . . ?
C2 C1 H1 119.7 . . ?
C11 C1 H1 119.7 . . ?
O1 C2 C1 120.3(4) . . ?
O1 C2 C3 116.8(4) . . ?
C1 C2 C3 122.8(4) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 127.6(4) . . ?
C3 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C6 C5 C10 117.2(4) . . ?
C6 C5 C4 122.5(4) . . ?
C10 C5 C4 120.3(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 O3 125.3(4) . . ?
C9 C8 C7 120.2(4) . . ?
O3 C8 C7 114.5(4) . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C5 122.5(4) . . ?
C9 C10 H10 118.7 . . ?
C5 C10 H10 118.7 . . ?
O2 C11 C1 119.9(4) . . ?
O2 C11 C12 117.5(4) . . ?
C1 C11 C12 122.6(5) . . ?
C13 C12 C11 123.4(5) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 128.7(5) . . ?
C12 C13 H13 115.7 . . ?
C14 C13 H13 115.7 . . ?
C19 C14 C15 116.8(4) . . ?
C19 C14 C13 120.7(4) . . ?
C15 C14 C13 122.6(4) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 O4 125.0(4) . . ?
C18 C17 C16 119.5(4) . . ?
O4 C17 C16 115.5(4) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 123.0(4) . . ?
C14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C22 C23 121.2(4) . . ?
C32 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
O5 C23 C22 120.3(4) . . ?
O5 C23 C24 117.5(4) . . ?
C22 C23 C24 122.2(4) . . ?
C25 C24 C23 123.6(4) . . ?
C25 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C24 C25 C26 127.8(4) . . ?
C24 C25 H25 116.1 . . ?
C26 C25 H25 116.1 . . ?
C31 C26 C27 116.9(4) . . ?
C31 C26 C25 119.5(4) . . ?
C27 C26 C25 123.6(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 O7 124.7(4) . . ?
C30 C29 C28 119.7(4) . . ?
O7 C29 C28 115.7(4) . . ?
C29 C30 C31 118.6(4) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 123.0(4) . . ?
C26 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
O6 C32 C22 120.6(4) . . ?
O6 C32 C33 117.5(4) . . ?
C22 C32 C33 121.9(4) . . ?
C34 C33 C32 125.2(4) . . ?
C34 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C33 C34 C35 126.9(4) . . ?
C33 C34 H34 116.5 . . ?
C35 C34 H34 116.5 . . ?
C40 C35 C36 117.3(4) . . ?
C40 C35 C34 121.2(4) . . ?
C36 C35 C34 121.4(4) . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 O8 125.1(5) . . ?
C39 C38 C37 119.7(4) . . ?
O8 C38 C37 115.1(4) . . ?
C38 C39 C40 119.1(4) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 122.3(4) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F2 B1 F1 110.9(5) . . ?
F2 B1 O1 110.2(5) . . ?
F1 B1 O1 106.5(4) . . ?
F2 B1 O2 110.1(5) . . ?
F1 B1 O2 106.6(4) . . ?
O1 B1 O2 112.5(4) . . ?
F3 B2 F4 110.4(4) . . ?
F3 B2 O5 109.2(4) . . ?
F4 B2 O5 108.4(4) . . ?
F3 B2 O6 108.1(4) . . ?
F4 B2 O6 108.5(4) . . ?
O5 B2 O6 112.3(4) . . ?
C2 O1 B1 122.2(4) . . ?
C11 O2 B1 122.1(4) . . ?
C8 O3 C20 117.5(4) . . ?
C17 O4 C21 118.7(4) . . ?
C23 O5 B2 122.8(3) . . ?
C32 O6 B2 122.3(3) . . ?
C29 O7 C41 118.8(4) . . ?
C38 O8 C42 118.1(4) . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987442'
