# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_mo_CHEM1089
_database_code_depnum_ccdc_archive 'CCDC 2179741'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 F2 O4, C2 H6 O'
_chemical_formula_sum            'C30 H24 F2 O5'
_chemical_formula_weight         502.49

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.6027(19)
_cell_length_b                   9.943(2)
_cell_length_c                   14.283(3)
_cell_angle_alpha                95.747(7)
_cell_angle_beta                 98.450(7)
_cell_angle_gamma                104.466(5)
_cell_volume                     1292.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1691
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            29719
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5752
_reflns_number_gt                3048
_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       'APEX3 v2019.3-2click4 (Bruker Nano, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_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)+(0.0598P)²+0.0518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5752
_refine_ls_number_parameters     381
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.013
_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
F1 F 0.01440(12) 0.53645(15) 0.10759(10) 0.0717(4) Uani 1 1 d . . . . .
F2 F 0.92302(15) 1.17334(14) 0.01756(11) 0.0759(5) Uani 1 1 d . . . . .
O1 O 0.84407(15) -0.15400(17) 0.40390(12) 0.0590(5) Uani 1 1 d . . . . .
O2 O 0.68841(16) -0.29575(16) 0.47662(11) 0.0510(4) Uani 1 1 d . . . . .
H2A H 0.763(2) -0.332(2) 0.4897(15) 0.076 Uiso 1 1 calc R U . . .
O3 O 0.11960(16) -0.08628(16) 0.38434(12) 0.0612(5) Uani 1 1 d . . . . .
H3 H 0.028(3) -0.1256(19) 0.3979(17) 0.092 Uiso 1 1 calc R U . . .
O4 O 0.17408(15) -0.26300(17) 0.45308(12) 0.0589(5) Uani 1 1 d . . . . .
C1 C 0.60583(19) -0.1239(2) 0.39873(13) 0.0326(5) Uani 1 1 d . . . . .
C2 C 0.6400(2) -0.0026(2) 0.35609(13) 0.0335(5) Uani 1 1 d . . . . .
H2 H 0.735880 0.031028 0.343202 0.040 Uiso 1 1 calc R U . . .
C3 C 0.53605(19) 0.07100(19) 0.33178(13) 0.0325(5) Uani 1 1 d . . . . .
C4 C 0.3961(2) 0.0178(2) 0.35111(13) 0.0338(5) Uani 1 1 d . . . . .
H4 H 0.323749 0.065839 0.335446 0.041 Uiso 1 1 calc R U . . .
C5 C 0.35973(19) -0.1047(2) 0.39304(13) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.4652(2) -0.1752(2) 0.41767(13) 0.0337(5) Uani 1 1 d . . . . .
H6 H 0.441516 -0.257578 0.447094 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7247(2) -0.1923(2) 0.42677(14) 0.0373(5) Uani 1 1 d . . . . .
C8 C 0.2097(2) -0.1608(2) 0.41374(15) 0.0386(5) Uani 1 1 d . . . . .
C9 C 0.57473(19) 0.2026(2) 0.28818(14) 0.0337(5) Uani 1 1 d . . . . .
C10 C 0.6640(2) 0.2154(2) 0.21884(14) 0.0385(5) Uani 1 1 d . . . . .
H10 H 0.697646 0.137629 0.197426 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7045(2) 0.3397(2) 0.18048(15) 0.0384(5) Uani 1 1 d . . . . .
H11 H 0.766972 0.346252 0.134367 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6542(2) 0.4554(2) 0.20922(14) 0.0350(5) Uani 1 1 d . . . . .
C13 C 0.5634(2) 0.4415(2) 0.27787(14) 0.0405(5) Uani 1 1 d . . . . .
H13 H 0.527533 0.518268 0.298250 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5249(2) 0.3184(2) 0.31665(14) 0.0391(5) Uani 1 1 d . . . . .
H14 H 0.463502 0.312305 0.363389 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7036(2) 0.5882(2) 0.16990(14) 0.0377(5) Uani 1 1 d . . . . .
H15 H 0.804175 0.615209 0.165197 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6251(2) 0.6760(2) 0.13988(14) 0.0339(5) Uani 1 1 d . . . . .
C17 C 0.7014(2) 0.8104(2) 0.10921(14) 0.0358(5) Uani 1 1 d . . . . .
C18 C 0.8425(2) 0.8858(2) 0.15609(16) 0.0435(5) Uani 1 1 d . . . . .
H18 H 0.887522 0.854173 0.210205 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9173(2) 1.0070(2) 0.12401(18) 0.0522(6) Uani 1 1 d . . . . .
H19 H 1.013423 1.056786 0.155203 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8504(3) 1.0528(2) 0.04729(17) 0.0495(6) Uani 1 1 d . . . . .
C21 C 0.7118(3) 0.9835(2) -0.00029(17) 0.0516(6) Uani 1 1 d . . . . .
H21 H 0.667733 1.017375 -0.053711 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6376(2) 0.8628(2) 0.03146(15) 0.0416(5) Uani 1 1 d . . . . .
H22 H 0.541319 0.814776 -0.000397 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4623(2) 0.6401(2) 0.13031(13) 0.0328(5) Uani 1 1 d . . . . .
C24 C 0.3927(2) 0.7386(2) 0.16226(14) 0.0404(5) Uani 1 1 d . . . . .
H24 H 0.449302 0.830743 0.189360 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2425(2) 0.7043(2) 0.15510(15) 0.0473(6) Uani 1 1 d . . . . .
H25 H 0.195412 0.771239 0.177871 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1626(2) 0.5705(3) 0.11405(15) 0.0479(6) Uani 1 1 d . . . . .
C27 C 0.2256(2) 0.4708(2) 0.07966(15) 0.0459(6) Uani 1 1 d . . . . .
H27 H 0.167633 0.379880 0.051045 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3763(2) 0.5066(2) 0.08786(14) 0.0394(5) Uani 1 1 d . . . . .
H28 H 0.422052 0.439211 0.064178 0.047 Uiso 1 1 calc R U . . .
O5_1 O 0.9254(3) -0.3747(4) 0.5259(2) 0.0409(8) Uani 0.565(3) 1 d D . P A 1
H5_1 H 0.9952(16) -0.333(4) 0.4932(6) 0.061 Uiso 0.565(3) 1 calc DR U P A 1
C29_1 C 0.9855(4) -0.3555(7) 0.6240(3) 0.0630(13) Uani 0.565(3) 1 d D . P A 1
H29A_1 H 1.047124 -0.257683 0.641725 0.076 Uiso 0.565(3) 1 calc R U P A 1
H29B_1 H 1.050844 -0.417757 0.633050 0.076 Uiso 0.565(3) 1 calc R U P A 1
C30_1 C 0.8820(6) -0.3821(7) 0.6922(3) 0.0753(16) Uani 0.565(3) 1 d D . P A 1
H30A_1 H 0.814705 -0.322836 0.683690 0.113 Uiso 0.565(3) 1 calc R U P A 1
H30B_1 H 0.936849 -0.359857 0.757820 0.113 Uiso 0.565(3) 1 calc R U P A 1
H30C_1 H 0.826186 -0.481035 0.680016 0.113 Uiso 0.565(3) 1 calc R U P A 1
O5_2 O 0.8760(8) -0.4279(8) 0.5271(5) 0.0409(8) Uani 0.283(3) 1 d D . P B 2
H5_2 H 0.933(3) -0.391(10) 0.4851(15) 0.061 Uiso 0.283(3) 1 calc DR U P B 2
C29_2 C 0.9598(8) -0.3984(10) 0.6200(5) 0.0630(13) Uani 0.283(3) 1 d D . P B 2
H29A_2 H 1.063555 -0.360574 0.614694 0.076 Uiso 0.283(3) 1 calc R U P B 2
H29B_2 H 0.951468 -0.488215 0.645918 0.076 Uiso 0.283(3) 1 calc R U P B 2
C30_2 C 0.9230(14) -0.2989(12) 0.6910(6) 0.0753(16) Uani 0.283(3) 1 d D . P B 2
H30A_2 H 0.953303 -0.203586 0.675055 0.113 Uiso 0.283(3) 1 calc R U P B 2
H30B_2 H 0.974158 -0.302093 0.755085 0.113 Uiso 0.283(3) 1 calc R U P B 2
H30C_2 H 0.817292 -0.325520 0.689807 0.113 Uiso 0.283(3) 1 calc R U P B 2
O5_3 O 0.8274(12) -0.4697(12) 0.5460(8) 0.0409(8) Uani 0.121(3) 1 d D . P C 3
H5_3 H 0.746(9) -0.437(14) 0.539(5) 0.061 Uiso 0.121(3) 1 calc DR U P C 3
C29_3 C 0.9134(14) -0.4147(12) 0.6369(7) 0.0630(13) Uani 0.121(3) 1 d D . P C 3
H29A_3 H 1.004526 -0.445022 0.640486 0.076 Uiso 0.121(3) 1 calc R U P C 3
H29B_3 H 0.860014 -0.458113 0.685320 0.076 Uiso 0.121(3) 1 calc R U P C 3
C30_3 C 0.955(3) -0.2599(13) 0.6647(13) 0.0753(16) Uani 0.121(3) 1 d D . P C 3
H30A_3 H 1.028253 -0.233662 0.723377 0.113 Uiso 0.121(3) 1 calc R U P C 3
H30B_3 H 0.867967 -0.229844 0.675663 0.113 Uiso 0.121(3) 1 calc R U P C 3
H30C_3 H 0.995028 -0.214000 0.613215 0.113 Uiso 0.121(3) 1 calc R U P C 3
O5_4 O 0.972(3) -0.2815(19) 0.5700(19) 0.0409(8) Uani 0.031(2) 1 d D . P D 4
H5_4 H 1.040(3) -0.279(3) 0.531(2) 0.061 Uiso 0.031(2) 1 d D U P D 4
C29_4 C 0.906(3) -0.4221(19) 0.5788(19) 0.0630(13) Uani 0.031(2) 1 d D . P D 4
H29A_4 H 0.985363 -0.467361 0.596669 0.076 Uiso 0.031(2) 1 calc R U P D 4
H29B_4 H 0.851829 -0.470211 0.515042 0.076 Uiso 0.031(2) 1 calc R U P D 4
C30_4 C 0.805(3) -0.448(4) 0.648(2) 0.0753(16) Uani 0.031(2) 1 d D . P D 4
H30A_4 H 0.767107 -0.549170 0.647740 0.113 Uiso 0.031(2) 1 calc R U P D 4
H30B_4 H 0.857615 -0.404318 0.712723 0.113 Uiso 0.031(2) 1 calc R U P D 4
H30C_4 H 0.723535 -0.407180 0.630761 0.113 Uiso 0.031(2) 1 calc R U P D 4


_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
F1 C26 1.365(2) . ?
F2 C20 1.369(2) . ?
O1 C7 1.217(2) . ?
O2 C7 1.314(2) . ?
O2 H2A 0.88(3) . ?
O3 C8 1.323(2) . ?
O3 H3 0.93(3) . ?
O4 C8 1.209(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.396(2) . ?
C1 C7 1.495(3) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C9 1.492(3) . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C8 1.494(3) . ?
C6 H6 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(3) . ?
C12 C15 1.483(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.350(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.496(3) . ?
C16 C23 1.497(3) . ?
C17 C22 1.398(3) . ?
C17 C18 1.404(3) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 C28 1.398(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O5_1 C29_1 1.409(3) . ?
O5_1 H5_1 0.913(13) . ?
C29_1 C30_1 1.487(4) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
O5_2 C29_2 1.409(3) . ?
O5_2 H5_2 0.913(13) . ?
C29_2 C30_2 1.487(4) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
O5_3 C29_3 1.409(3) . ?
O5_3 H5_3 0.913(13) . ?
C29_3 C30_3 1.487(4) . ?
C29_3 H29A_3 0.9900 . ?
C29_3 H29B_3 0.9900 . ?
C30_3 H30A_3 0.9800 . ?
C30_3 H30B_3 0.9800 . ?
C30_3 H30C_3 0.9800 . ?
O5_4 C29_4 1.409(3) . ?
O5_4 H5_4 0.913(13) . ?
C29_4 C30_4 1.487(4) . ?
C29_4 H29A_4 0.9900 . ?
C29_4 H29B_4 0.9900 . ?
C30_4 H30A_4 0.9800 . ?
C30_4 H30B_4 0.9800 . ?
C30_4 H30C_4 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
C7 O2 H2A 109.5 . . ?
C8 O3 H3 109.5 . . ?
C2 C1 C6 119.97(17) . . ?
C2 C1 C7 118.23(17) . . ?
C6 C1 C7 121.75(17) . . ?
C1 C2 C3 121.55(17) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 117.57(17) . . ?
C4 C3 C9 121.33(16) . . ?
C2 C3 C9 121.10(16) . . ?
C3 C4 C5 121.57(17) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.92(17) . . ?
C6 C5 C8 118.80(17) . . ?
C4 C5 C8 121.28(17) . . ?
C5 C6 C1 119.42(17) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 O2 123.96(18) . . ?
O1 C7 C1 121.64(19) . . ?
O2 C7 C1 114.40(17) . . ?
O4 C8 O3 123.51(19) . . ?
O4 C8 C5 123.96(18) . . ?
O3 C8 C5 112.53(18) . . ?
C10 C9 C14 117.73(18) . . ?
C10 C9 C3 121.19(17) . . ?
C14 C9 C3 121.07(17) . . ?
C11 C10 C9 121.36(18) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.66(18) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 117.77(18) . . ?
C13 C12 C15 122.66(18) . . ?
C11 C12 C15 119.52(17) . . ?
C14 C13 C12 121.37(18) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 121.10(18) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 C12 128.83(18) . . ?
C16 C15 H15 115.6 . . ?
C12 C15 H15 115.6 . . ?
C15 C16 C17 119.31(17) . . ?
C15 C16 C23 122.39(18) . . ?
C17 C16 C23 118.20(16) . . ?
C22 C17 C18 117.75(19) . . ?
C22 C17 C16 121.58(18) . . ?
C18 C17 C16 120.64(18) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 F2 118.8(2) . . ?
C19 C20 C21 122.4(2) . . ?
F2 C20 C21 118.8(2) . . ?
C20 C21 C22 118.5(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 121.5(2) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C24 C23 C28 118.46(18) . . ?
C24 C23 C16 121.10(17) . . ?
C28 C23 C16 120.44(17) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
F1 C26 C27 118.8(2) . . ?
F1 C26 C25 118.3(2) . . ?
C27 C26 C25 122.87(19) . . ?
C26 C27 C28 118.1(2) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C27 C28 C23 121.26(19) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C29_1 O5_1 H5_1 109.5 . . ?
O5_1 C29_1 C30_1 117.5(3) . . ?
O5_1 C29_1 H29A_1 107.9 . . ?
C30_1 C29_1 H29A_1 107.9 . . ?
O5_1 C29_1 H29B_1 107.9 . . ?
C30_1 C29_1 H29B_1 107.9 . . ?
H29A_1 C29_1 H29B_1 107.2 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C29_2 O5_2 H5_2 109.5 . . ?
O5_2 C29_2 C30_2 117.5(3) . . ?
O5_2 C29_2 H29A_2 107.9 . . ?
C30_2 C29_2 H29A_2 107.9 . . ?
O5_2 C29_2 H29B_2 107.9 . . ?
C30_2 C29_2 H29B_2 107.9 . . ?
H29A_2 C29_2 H29B_2 107.2 . . ?
C29_2 C30_2 H30A_2 109.5 . . ?
C29_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C29_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C29_3 O5_3 H5_3 109.5 . . ?
O5_3 C29_3 C30_3 117.4(3) . . ?
O5_3 C29_3 H29A_3 107.9 . . ?
C30_3 C29_3 H29A_3 107.9 . . ?
O5_3 C29_3 H29B_3 107.9 . . ?
C30_3 C29_3 H29B_3 107.9 . . ?
H29A_3 C29_3 H29B_3 107.2 . . ?
C29_3 C30_3 H30A_3 109.5 . . ?
C29_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C29_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C29_4 O5_4 H5_4 109.5(2) . . ?
O5_4 C29_4 C30_4 117.5(3) . . ?
O5_4 C29_4 H29A_4 107.9 . . ?
C30_4 C29_4 H29A_4 107.9 . . ?
O5_4 C29_4 H29B_4 107.9 . . ?
C30_4 C29_4 H29B_4 107.9 . . ?
H29A_4 C29_4 H29B_4 107.2 . . ?
C29_4 C30_4 H30A_4 109.5 . . ?
C29_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
C29_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049

