# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jly-2021-02
_database_code_depnum_ccdc_archive 'CCDC 2092729'
loop_
_audit_author_name
_audit_author_address
'Liyin ljiang'
;the Institute of Chemical Research of Catalonia
Spain
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H41 F O4'
_chemical_formula_weight         460.61

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'
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                   10.3779(6)
_cell_length_b                   7.2974(4)
_cell_length_c                   33.470(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.797(6)
_cell_angle_gamma                90
_cell_volume                     2504.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3464
_cell_measurement_theta_min      2.4780
_cell_measurement_theta_max      25.2160

_exptl_crystal_description       Plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            14278
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_point_group_measured_fraction_full 0.840
_reflns_number_total             8152
_reflns_number_gt                5410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.551
_reflns_Friedel_fraction_max     0.540
_reflns_Friedel_fraction_full    0.685

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    Sir2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0646P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8152
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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
O1A O 0.1070(3) 0.1409(4) 0.54102(9) 0.0398(8) Uani 1 1 d . . . . .
O2A O -0.0992(3) 0.1531(5) 0.55281(11) 0.0598(10) Uani 1 1 d . . . . .
O3A O 0.4269(3) 0.2809(5) 0.90571(9) 0.0476(9) Uani 1 1 d . . . . .
O4A O 0.5597(3) 0.4985(4) 0.93713(9) 0.0427(8) Uani 1 1 d . . . . .
F1A F 0.7714(2) 0.1240(4) 0.85655(8) 0.0461(7) Uani 1 1 d . . . . .
C1A C 0.5670(4) 0.2599(6) 0.82770(13) 0.0337(10) Uani 1 1 d . . . . .
H1A H 0.477585 0.281831 0.834354 0.040 Uiso 1 1 calc R U . . .
C2A C 0.5478(4) 0.1764(5) 0.78490(13) 0.0284(10) Uani 1 1 d . . . . .
C3A C 0.4409(4) 0.0277(6) 0.77589(13) 0.0320(10) Uani 1 1 d . . . . .
H3AA H 0.470505 -0.086020 0.790618 0.038 Uiso 1 1 calc R U . . .
H3AB H 0.360562 0.069944 0.785628 0.038 Uiso 1 1 calc R U . . .
C4A C 0.4111(4) -0.0125(6) 0.73077(12) 0.0306(10) Uani 1 1 d . . . . .
H4AA H 0.338162 -0.101261 0.726126 0.037 Uiso 1 1 calc R U . . .
H4AB H 0.488291 -0.072089 0.722334 0.037 Uiso 1 1 calc R U . . .
C5A C 0.3749(4) 0.1552(6) 0.70367(13) 0.0290(10) Uani 1 1 d . . . . .
H5A H 0.288433 0.198024 0.709720 0.035 Uiso 1 1 calc R U . . .
C6A C 0.3546(4) 0.1107(6) 0.65799(12) 0.0284(10) Uani 1 1 d . . . . .
C7A C 0.2308(4) -0.0098(6) 0.64775(13) 0.0316(10) Uani 1 1 d . . . . .
H7AA H 0.250247 -0.133092 0.659465 0.038 Uiso 1 1 calc R U . . .
H7AB H 0.160861 0.043917 0.661136 0.038 Uiso 1 1 calc R U . . .
C8A C 0.1790(4) -0.0316(6) 0.60283(13) 0.0332(11) Uani 1 1 d . . . . .
H8AA H 0.243387 -0.098582 0.589372 0.040 Uiso 1 1 calc R U . . .
H8AB H 0.096949 -0.102949 0.599286 0.040 Uiso 1 1 calc R U . . .
C9A C 0.1546(4) 0.1556(6) 0.58402(13) 0.0353(11) Uani 1 1 d . . . . .
H9A H 0.088408 0.221330 0.597501 0.042 Uiso 1 1 calc R U . . .
C10A C 0.2792(4) 0.2666(6) 0.58884(13) 0.0357(11) Uani 1 1 d . . . . .
H10A H 0.343891 0.204699 0.574578 0.043 Uiso 1 1 calc R U . . .
H10B H 0.261254 0.389200 0.576595 0.043 Uiso 1 1 calc R U . . .
C11A C 0.3342(4) 0.2870(6) 0.63316(13) 0.0304(10) Uani 1 1 d . . . . .
C12A C 0.3596(4) 0.4534(6) 0.64946(13) 0.0317(11) Uani 1 1 d . . . . .
H12A H 0.341169 0.556736 0.632269 0.038 Uiso 1 1 calc R U . . .
C13A C 0.4143(4) 0.4879(6) 0.69233(13) 0.0308(10) Uani 1 1 d . . . . .
H13A H 0.344710 0.537980 0.706393 0.037 Uiso 1 1 calc R U . . .
H13B H 0.483658 0.581662 0.693500 0.037 Uiso 1 1 calc R U . . .
C14A C 0.4704(4) 0.3176(5) 0.71444(13) 0.0276(10) Uani 1 1 d . . . . .
H14A H 0.555055 0.287354 0.705173 0.033 Uiso 1 1 calc R U . . .
C15A C 0.4950(4) 0.3453(5) 0.75979(13) 0.0298(10) Uani 1 1 d . . . . .
H15A H 0.408425 0.374402 0.767907 0.036 Uiso 1 1 calc R U . . .
C16A C 0.5875(4) 0.5003(6) 0.77667(13) 0.0367(11) Uani 1 1 d . . . . .
H16A H 0.542904 0.620552 0.773311 0.044 Uiso 1 1 calc R U . . .
H16B H 0.665286 0.503857 0.762881 0.044 Uiso 1 1 calc R U . . .
C17A C 0.6257(4) 0.4528(6) 0.82182(14) 0.0402(12) Uani 1 1 d . . . . .
H17A H 0.589808 0.544692 0.838890 0.048 Uiso 1 1 calc R U . . .
H17B H 0.721782 0.450383 0.829287 0.048 Uiso 1 1 calc R U . . .
C18A C 0.6762(4) 0.1061(6) 0.77308(13) 0.0364(11) Uani 1 1 d . . . . .
H18A H 0.664185 0.081926 0.743950 0.055 Uiso 1 1 calc R U . . .
H18B H 0.702008 -0.007260 0.787860 0.055 Uiso 1 1 calc R U . . .
H18C H 0.744327 0.198815 0.779901 0.055 Uiso 1 1 calc R U . . .
C19A C 0.4727(4) 0.0065(6) 0.64520(13) 0.0320(10) Uani 1 1 d . . . . .
H19A H 0.461187 -0.003211 0.615666 0.048 Uiso 1 1 calc R U . . .
H19B H 0.477914 -0.116534 0.657073 0.048 Uiso 1 1 calc R U . . .
H19C H 0.553233 0.073659 0.654813 0.048 Uiso 1 1 calc R U . . .
C20A C 0.6416(4) 0.1550(6) 0.86384(14) 0.0373(11) Uani 1 1 d . . . . .
C21A C 0.5865(4) -0.0353(6) 0.87048(14) 0.0443(12) Uani 1 1 d . . . . .
H21A H 0.494013 -0.024611 0.873086 0.066 Uiso 1 1 calc R U . . .
H21B H 0.634345 -0.089032 0.895228 0.066 Uiso 1 1 calc R U . . .
H21C H 0.595850 -0.114091 0.847389 0.066 Uiso 1 1 calc R U . . .
C22A C 0.6568(4) 0.2708(6) 0.90204(13) 0.0366(11) Uani 1 1 d . . . . .
C23A C 0.7720(4) 0.3042(7) 0.92430(15) 0.0509(13) Uani 1 1 d . . . . .
H23A H 0.777023 0.375884 0.948174 0.061 Uiso 1 1 calc R U . . .
H23B H 0.849312 0.256222 0.916309 0.061 Uiso 1 1 calc R U . . .
C24A C 0.5352(4) 0.3455(7) 0.91438(13) 0.0395(11) Uani 1 1 d . . . . .
C25A C 0.4460(4) 0.5859(7) 0.94927(15) 0.0470(13) Uani 1 1 d . . . . .
H25A H 0.394864 0.495609 0.962365 0.056 Uiso 1 1 calc R U . . .
H25B H 0.389535 0.636983 0.925347 0.056 Uiso 1 1 calc R U . . .
C26A C 0.4934(5) 0.7359(8) 0.97829(15) 0.0562(14) Uani 1 1 d . . . . .
H26A H 0.418598 0.797908 0.986956 0.084 Uiso 1 1 calc R U . . .
H26B H 0.543951 0.824417 0.965018 0.084 Uiso 1 1 calc R U . . .
H26C H 0.548731 0.683785 1.001904 0.084 Uiso 1 1 calc R U . . .
C27A C -0.0230(4) 0.1424(6) 0.52944(15) 0.0398(11) Uani 1 1 d . . . . .
C28A C -0.0570(4) 0.1319(7) 0.48466(14) 0.0480(12) Uani 1 1 d . . . . .
H28A H -0.133886 0.208011 0.475774 0.072 Uiso 1 1 calc R U . . .
H28B H -0.076102 0.004491 0.476588 0.072 Uiso 1 1 calc R U . . .
H28C H 0.016473 0.176320 0.472146 0.072 Uiso 1 1 calc R U . . .
O1B O 0.5912(3) 0.5814(4) 0.54524(9) 0.0433(8) Uani 1 1 d . . . . .
O2B O 0.4016(3) 0.7074(5) 0.55414(10) 0.0564(10) Uani 1 1 d . . . . .
O3B O 0.8920(3) 0.7138(4) 0.90083(9) 0.0447(8) Uani 1 1 d . . . . .
O4B O 0.9813(3) 0.8750(4) 0.95476(9) 0.0446(8) Uani 1 1 d . . . . .
F1B F 1.26467(19) 0.7477(4) 0.86218(7) 0.0391(6) Uani 1 1 d . . . . .
C1B C 1.0499(4) 0.8035(5) 0.82728(13) 0.0297(10) Uani 1 1 d . . . . .
H1B H 0.957580 0.805377 0.832495 0.036 Uiso 1 1 calc R U . . .
C2B C 1.0470(3) 0.7087(5) 0.78565(13) 0.0276(10) Uani 1 1 d . . . . .
C3B C 0.9549(4) 0.5436(5) 0.77745(12) 0.0291(10) Uani 1 1 d . . . . .
H3BA H 0.993426 0.436963 0.793253 0.035 Uiso 1 1 calc R U . . .
H3BB H 0.870674 0.572618 0.786438 0.035 Uiso 1 1 calc R U . . .
C4B C 0.9310(4) 0.4941(6) 0.73234(12) 0.0298(10) Uani 1 1 d . . . . .
H4BA H 1.013649 0.448065 0.724720 0.036 Uiso 1 1 calc R U . . .
H4BB H 0.866935 0.392710 0.728214 0.036 Uiso 1 1 calc R U . . .
C5B C 0.8811(4) 0.6512(5) 0.70380(13) 0.0279(10) Uani 1 1 d . . . . .
H5B H 0.793470 0.683996 0.710601 0.033 Uiso 1 1 calc R U . . .
C6B C 0.8579(4) 0.6002(6) 0.65882(12) 0.0272(10) Uani 1 1 d . . . . .
C7B C 0.7428(4) 0.4625(6) 0.65131(13) 0.0331(10) Uani 1 1 d . . . . .
H7BA H 0.772763 0.343510 0.663580 0.040 Uiso 1 1 calc R U . . .
H7BB H 0.672116 0.507526 0.665529 0.040 Uiso 1 1 calc R U . . .
C8B C 0.6864(4) 0.4300(6) 0.60694(13) 0.0355(11) Uani 1 1 d . . . . .
H8BA H 0.752861 0.372073 0.592767 0.043 Uiso 1 1 calc R U . . .
H8BB H 0.610419 0.346657 0.605072 0.043 Uiso 1 1 calc R U . . .
C9B C 0.6451(4) 0.6108(6) 0.58746(13) 0.0372(11) Uani 1 1 d . . . . .
H9B H 0.577566 0.668418 0.601791 0.045 Uiso 1 1 calc R U . . .
C10B C 0.7618(4) 0.7380(6) 0.58945(13) 0.0368(11) Uani 1 1 d . . . . .
H10C H 0.826752 0.683428 0.574186 0.044 Uiso 1 1 calc R U . . .
H10D H 0.733421 0.856640 0.576678 0.044 Uiso 1 1 calc R U . . .
C11B C 0.8236(4) 0.7700(6) 0.63257(13) 0.0293(10) Uani 1 1 d . . . . .
C12B C 0.8448(4) 0.9388(6) 0.64700(13) 0.0320(11) Uani 1 1 d . . . . .
H12B H 0.820578 1.037314 0.628841 0.038 Uiso 1 1 calc R U . . .
C13B C 0.9031(4) 0.9870(6) 0.68908(13) 0.0299(10) Uani 1 1 d . . . . .
H13C H 0.834214 1.037964 0.703292 0.036 Uiso 1 1 calc R U . . .
H13D H 0.969573 1.083683 0.688184 0.036 Uiso 1 1 calc R U . . .
C14B C 0.9662(4) 0.8251(5) 0.71297(12) 0.0273(10) Uani 1 1 d . . . . .
H14B H 1.053295 0.802126 0.704628 0.033 Uiso 1 1 calc R U . . .
C15B C 0.9858(4) 0.8640(5) 0.75782(12) 0.0276(10) Uani 1 1 d . . . . .
H15B H 0.896095 0.880857 0.764698 0.033 Uiso 1 1 calc R U . . .
C16B C 1.0612(4) 1.0346(5) 0.77396(12) 0.0301(10) Uani 1 1 d . . . . .
H16C H 1.009067 1.146705 0.766769 0.036 Uiso 1 1 calc R U . . .
H16D H 1.144315 1.044372 0.763044 0.036 Uiso 1 1 calc R U . . .
C17B C 1.0860(4) 1.0063(6) 0.81981(13) 0.0339(10) Uani 1 1 d . . . . .
H17C H 1.031213 1.090604 0.833190 0.041 Uiso 1 1 calc R U . . .
H17D H 1.178700 1.029728 0.830654 0.041 Uiso 1 1 calc R U . . .
C18B C 1.1845(4) 0.6587(5) 0.77730(13) 0.0302(10) Uani 1 1 d . . . . .
H18D H 1.180888 0.628695 0.748614 0.045 Uiso 1 1 calc R U . . .
H18E H 1.216918 0.552592 0.793785 0.045 Uiso 1 1 calc R U . . .
H18F H 1.243180 0.762978 0.784197 0.045 Uiso 1 1 calc R U . . .
C19B C 0.9802(4) 0.5109(6) 0.64518(13) 0.0341(10) Uani 1 1 d . . . . .
H19D H 0.964807 0.493715 0.615791 0.051 Uiso 1 1 calc R U . . .
H19E H 0.996861 0.391771 0.658490 0.051 Uiso 1 1 calc R U . . .
H19F H 1.055850 0.590897 0.652650 0.051 Uiso 1 1 calc R U . . .
C20B C 1.1301(4) 0.7231(6) 0.86527(13) 0.0337(11) Uani 1 1 d . . . . .
C21B C 1.1145(4) 0.5169(6) 0.87144(14) 0.0388(11) Uani 1 1 d . . . . .
H21D H 1.021785 0.487194 0.869850 0.058 Uiso 1 1 calc R U . . .
H21E H 1.160917 0.481653 0.898062 0.058 Uiso 1 1 calc R U . . .
H21F H 1.150881 0.449842 0.850377 0.058 Uiso 1 1 calc R U . . .
C22B C 1.1079(4) 0.8306(6) 0.90284(13) 0.0323(10) Uani 1 1 d . . . . .
C23B C 1.1937(4) 0.9524(7) 0.92061(14) 0.0447(12) Uani 1 1 d . . . . .
H23C H 1.175196 1.019667 0.943363 0.054 Uiso 1 1 calc R U . . .
H23D H 1.273311 0.971999 0.910531 0.054 Uiso 1 1 calc R U . . .
C24B C 0.9827(4) 0.7979(6) 0.91816(13) 0.0352(11) Uani 1 1 d . . . . .
C25B C 0.8642(4) 0.8416(8) 0.97261(15) 0.0514(13) Uani 1 1 d . . . . .
H25C H 0.847871 0.708268 0.973924 0.062 Uiso 1 1 calc R U . . .
H25D H 0.787983 0.899235 0.955883 0.062 Uiso 1 1 calc R U . . .
C26B C 0.8832(5) 0.9204(10) 1.01350(16) 0.0723(19) Uani 1 1 d . . . . .
H26D H 0.805140 0.898583 1.026024 0.108 Uiso 1 1 calc R U . . .
H26E H 0.898348 1.052508 1.011891 0.108 Uiso 1 1 calc R U . . .
H26F H 0.958636 0.862458 1.029848 0.108 Uiso 1 1 calc R U . . .
C27B C 0.4688(4) 0.6353(6) 0.53247(14) 0.0335(10) Uani 1 1 d . . . . .
C28B C 0.4282(4) 0.5943(7) 0.48913(14) 0.0462(12) Uani 1 1 d . . . . .
H28D H 0.388362 0.703594 0.475368 0.069 Uiso 1 1 calc R U . . .
H28E H 0.364658 0.493988 0.486282 0.069 Uiso 1 1 calc R U . . .
H28F H 0.504524 0.558247 0.477005 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C27A 1.346(5) . ?
O1A C9A 1.453(5) . ?
O2A C27A 1.196(5) . ?
O3A C24A 1.212(5) . ?
O4A C24A 1.353(5) . ?
O4A C25A 1.453(5) . ?
F1A C20A 1.423(5) . ?
C1A C20A 1.537(6) . ?
C1A C2A 1.541(6) . ?
C1A C17A 1.558(6) . ?
C2A C18A 1.535(5) . ?
C2A C15A 1.544(6) . ?
C2A C3A 1.548(5) . ?
C3A C4A 1.523(6) . ?
C4A C5A 1.535(6) . ?
C5A C6A 1.546(6) . ?
C5A C14A 1.552(5) . ?
C6A C11A 1.529(6) . ?
C6A C7A 1.552(5) . ?
C6A C19A 1.556(5) . ?
C7A C8A 1.526(6) . ?
C8A C9A 1.509(6) . ?
C9A C10A 1.514(6) . ?
C10A C11A 1.513(6) . ?
C11A C12A 1.341(6) . ?
C12A C13A 1.481(6) . ?
C13A C14A 1.517(6) . ?
C14A C15A 1.513(6) . ?
C15A C16A 1.535(6) . ?
C16A C17A 1.542(6) . ?
C20A C22A 1.521(6) . ?
C20A C21A 1.531(6) . ?
C22A C23A 1.331(6) . ?
C22A C24A 1.490(6) . ?
C25A C26A 1.496(7) . ?
C27A C28A 1.488(6) . ?
O1B C27B 1.335(5) . ?
O1B C9B 1.454(5) . ?
O2B C27B 1.202(5) . ?
O3B C24B 1.196(5) . ?
O4B C24B 1.350(5) . ?
O4B C25B 1.454(5) . ?
F1B C20B 1.427(4) . ?
C1B C20B 1.526(6) . ?
C1B C2B 1.552(6) . ?
C1B C17B 1.556(6) . ?
C2B C3B 1.536(5) . ?
C2B C18B 1.539(5) . ?
C2B C15B 1.541(6) . ?
C3B C4B 1.535(5) . ?
C4B C5B 1.531(6) . ?
C5B C6B 1.534(6) . ?
C5B C14B 1.550(5) . ?
C6B C11B 1.530(6) . ?
C6B C7B 1.551(5) . ?
C6B C19B 1.556(5) . ?
C7B C8B 1.529(6) . ?
C8B C9B 1.505(6) . ?
C9B C10B 1.519(6) . ?
C10B C11B 1.505(6) . ?
C11B C12B 1.329(6) . ?
C12B C13B 1.488(6) . ?
C13B C14B 1.518(6) . ?
C14B C15B 1.511(6) . ?
C15B C16B 1.524(6) . ?
C16B C17B 1.530(6) . ?
C20B C22B 1.529(6) . ?
C20B C21B 1.531(6) . ?
C22B C23B 1.332(6) . ?
C22B C24B 1.488(6) . ?
C25B C26B 1.470(7) . ?
C27B C28B 1.478(6) . ?

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
C27A O1A C9A 117.3(3) . . ?
C24A O4A C25A 115.4(3) . . ?
C20A C1A C2A 120.9(4) . . ?
C20A C1A C17A 112.9(3) . . ?
C2A C1A C17A 103.7(3) . . ?
C18A C2A C1A 112.2(3) . . ?
C18A C2A C15A 112.1(3) . . ?
C1A C2A C15A 100.1(3) . . ?
C18A C2A C3A 109.9(3) . . ?
C1A C2A C3A 116.4(3) . . ?
C15A C2A C3A 105.6(3) . . ?
C4A C3A C2A 111.1(3) . . ?
C3A C4A C5A 115.2(3) . . ?
C4A C5A C6A 113.6(3) . . ?
C4A C5A C14A 112.4(3) . . ?
C6A C5A C14A 112.1(3) . . ?
C11A C6A C5A 110.3(3) . . ?
C11A C6A C7A 108.4(3) . . ?
C5A C6A C7A 108.7(3) . . ?
C11A C6A C19A 108.1(3) . . ?
C5A C6A C19A 112.4(3) . . ?
C7A C6A C19A 108.8(3) . . ?
C8A C7A C6A 115.6(3) . . ?
C9A C8A C7A 109.2(3) . . ?
O1A C9A C8A 110.9(3) . . ?
O1A C9A C10A 107.5(3) . . ?
C8A C9A C10A 110.7(3) . . ?
C11A C10A C9A 110.2(3) . . ?
C12A C11A C10A 120.6(4) . . ?
C12A C11A C6A 122.6(4) . . ?
C10A C11A C6A 116.7(4) . . ?
C11A C12A C13A 124.8(4) . . ?
C12A C13A C14A 113.3(4) . . ?
C15A C14A C13A 111.9(3) . . ?
C15A C14A C5A 109.8(3) . . ?
C13A C14A C5A 109.2(3) . . ?
C14A C15A C16A 117.9(3) . . ?
C14A C15A C2A 115.5(3) . . ?
C16A C15A C2A 103.8(3) . . ?
C15A C16A C17A 104.4(3) . . ?
C16A C17A C1A 106.3(3) . . ?
F1A C20A C22A 104.7(3) . . ?
F1A C20A C21A 105.4(3) . . ?
C22A C20A C21A 112.0(4) . . ?
F1A C20A C1A 108.7(3) . . ?
C22A C20A C1A 111.1(4) . . ?
C21A C20A C1A 114.3(3) . . ?
C23A C22A C24A 120.3(4) . . ?
C23A C22A C20A 122.7(4) . . ?
C24A C22A C20A 117.0(4) . . ?
O3A C24A O4A 122.9(4) . . ?
O3A C24A C22A 125.8(4) . . ?
O4A C24A C22A 111.3(4) . . ?
O4A C25A C26A 107.6(4) . . ?
O2A C27A O1A 123.1(4) . . ?
O2A C27A C28A 125.7(4) . . ?
O1A C27A C28A 111.2(4) . . ?
C27B O1B C9B 118.2(3) . . ?
C24B O4B C25B 115.4(3) . . ?
C20B C1B C2B 120.7(3) . . ?
C20B C1B C17B 112.7(3) . . ?
C2B C1B C17B 104.6(3) . . ?
C3B C2B C18B 110.5(3) . . ?
C3B C2B C15B 106.3(3) . . ?
C18B C2B C15B 111.9(3) . . ?
C3B C2B C1B 115.9(3) . . ?
C18B C2B C1B 112.2(3) . . ?
C15B C2B C1B 99.5(3) . . ?
C4B C3B C2B 111.3(3) . . ?
C5B C4B C3B 115.2(3) . . ?
C4B C5B C6B 114.7(3) . . ?
C4B C5B C14B 111.2(3) . . ?
C6B C5B C14B 113.1(3) . . ?
C11B C6B C5B 110.8(3) . . ?
C11B C6B C7B 109.0(3) . . ?
C5B C6B C7B 108.5(3) . . ?
C11B C6B C19B 107.4(3) . . ?
C5B C6B C19B 112.1(3) . . ?
C7B C6B C19B 108.9(3) . . ?
C8B C7B C6B 115.4(3) . . ?
C9B C8B C7B 109.0(4) . . ?
O1B C9B C8B 109.5(4) . . ?
O1B C9B C10B 108.6(3) . . ?
C8B C9B C10B 110.1(3) . . ?
C11B C10B C9B 110.9(3) . . ?
C12B C11B C10B 121.0(4) . . ?
C12B C11B C6B 122.1(4) . . ?
C10B C11B C6B 116.9(4) . . ?
C11B C12B C13B 125.7(4) . . ?
C12B C13B C14B 113.3(3) . . ?
C15B C14B C13B 111.0(3) . . ?
C15B C14B C5B 109.7(3) . . ?
C13B C14B C5B 110.3(3) . . ?
C14B C15B C16B 119.3(3) . . ?
C14B C15B C2B 116.3(3) . . ?
C16B C15B C2B 104.2(3) . . ?
C15B C16B C17B 104.1(3) . . ?
C16B C17B C1B 106.4(3) . . ?
F1B C20B C1B 107.8(3) . . ?
F1B C20B C22B 105.5(3) . . ?
C1B C20B C22B 110.9(3) . . ?
F1B C20B C21B 105.0(3) . . ?
C1B C20B C21B 115.8(4) . . ?
C22B C20B C21B 111.1(4) . . ?
C23B C22B C24B 120.8(4) . . ?
C23B C22B C20B 122.4(4) . . ?
C24B C22B C20B 116.8(4) . . ?
O3B C24B O4B 122.4(4) . . ?
O3B C24B C22B 125.4(4) . . ?
O4B C24B C22B 112.2(4) . . ?
O4B C25B C26B 108.4(4) . . ?
O2B C27B O1B 123.2(4) . . ?
O2B C27B C28B 125.2(4) . . ?
O1B C27B C28B 111.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20A C1A C2A C18A -50.1(5) . . . . ?
C17A C1A C2A C18A 77.7(4) . . . . ?
C20A C1A C2A C15A -169.2(3) . . . . ?
C17A C1A C2A C15A -41.3(4) . . . . ?
C20A C1A C2A C3A 77.7(4) . . . . ?
C17A C1A C2A C3A -154.5(3) . . . . ?
C18A C2A C3A C4A -63.7(4) . . . . ?
C1A C2A C3A C4A 167.4(3) . . . . ?
C15A C2A C3A C4A 57.4(4) . . . . ?
C2A C3A C4A C5A -54.2(4) . . . . ?
C3A C4A C5A C6A 176.0(3) . . . . ?
C3A C4A C5A C14A 47.3(5) . . . . ?
C4A C5A C6A C11A -173.6(3) . . . . ?
C14A C5A C6A C11A -44.8(4) . . . . ?
C4A C5A C6A C7A 67.6(4) . . . . ?
C14A C5A C6A C7A -163.5(3) . . . . ?
C4A C5A C6A C19A -52.9(4) . . . . ?
C14A C5A C6A C19A 76.0(4) . . . . ?
C11A C6A C7A C8A 47.1(5) . . . . ?
C5A C6A C7A C8A 167.0(3) . . . . ?
C19A C6A C7A C8A -70.3(4) . . . . ?
C6A C7A C8A C9A -55.6(5) . . . . ?
C27A O1A C9A C8A 94.2(4) . . . . ?
C27A O1A C9A C10A -144.6(4) . . . . ?
C7A C8A C9A O1A 179.1(3) . . . . ?
C7A C8A C9A C10A 59.9(4) . . . . ?
O1A C9A C10A C11A -180.0(3) . . . . ?
C8A C9A C10A C11A -58.7(5) . . . . ?
C9A C10A C11A C12A -125.0(4) . . . . ?
C9A C10A C11A C6A 53.1(4) . . . . ?
C5A C6A C11A C12A 13.3(5) . . . . ?
C7A C6A C11A C12A 132.2(4) . . . . ?
C19A C6A C11A C12A -109.9(4) . . . . ?
C5A C6A C11A C10A -164.8(3) . . . . ?
C7A C6A C11A C10A -45.9(4) . . . . ?
C19A C6A C11A C10A 72.0(4) . . . . ?
C10A C11A C12A C13A -179.5(3) . . . . ?
C6A C11A C12A C13A 2.4(6) . . . . ?
C11A C12A C13A C14A 14.1(5) . . . . ?
C12A C13A C14A C15A -166.1(3) . . . . ?
C12A C13A C14A C5A -44.3(4) . . . . ?
C4A C5A C14A C15A -46.0(4) . . . . ?
C6A C5A C14A C15A -175.5(3) . . . . ?
C4A C5A C14A C13A -169.1(3) . . . . ?
C6A C5A C14A C13A 61.5(4) . . . . ?
C13A C14A C15A C16A -58.6(4) . . . . ?
C5A C14A C15A C16A 180.0(3) . . . . ?
C13A C14A C15A C2A 178.0(3) . . . . ?
C5A C14A C15A C2A 56.6(4) . . . . ?
C18A C2A C15A C14A 57.8(4) . . . . ?
C1A C2A C15A C14A 176.9(3) . . . . ?
C3A C2A C15A C14A -61.8(4) . . . . ?
C18A C2A C15A C16A -72.7(4) . . . . ?
C1A C2A C15A C16A 46.4(4) . . . . ?
C3A C2A C15A C16A 167.6(3) . . . . ?
C14A C15A C16A C17A -162.2(3) . . . . ?
C2A C15A C16A C17A -33.1(4) . . . . ?
C15A C16A C17A C1A 6.8(4) . . . . ?
C20A C1A C17A C16A 154.4(4) . . . . ?
C2A C1A C17A C16A 21.9(4) . . . . ?
C2A C1A C20A F1A 60.9(5) . . . . ?
C17A C1A C20A F1A -62.6(4) . . . . ?
C2A C1A C20A C22A 175.6(3) . . . . ?
C17A C1A C20A C22A 52.1(5) . . . . ?
C2A C1A C20A C21A -56.4(5) . . . . ?
C17A C1A C20A C21A -180.0(4) . . . . ?
F1A C20A C22A C23A -8.4(6) . . . . ?
C21A C20A C22A C23A 105.3(5) . . . . ?
C1A C20A C22A C23A -125.5(5) . . . . ?
F1A C20A C22A C24A 172.4(4) . . . . ?
C21A C20A C22A C24A -73.9(5) . . . . ?
C1A C20A C22A C24A 55.3(5) . . . . ?
C25A O4A C24A O3A -2.5(6) . . . . ?
C25A O4A C24A C22A 177.6(4) . . . . ?
C23A C22A C24A O3A -154.2(5) . . . . ?
C20A C22A C24A O3A 25.0(7) . . . . ?
C23A C22A C24A O4A 25.7(6) . . . . ?
C20A C22A C24A O4A -155.1(4) . . . . ?
C24A O4A C25A C26A 172.7(4) . . . . ?
C9A O1A C27A O2A -0.8(6) . . . . ?
C9A O1A C27A C28A 178.3(4) . . . . ?
C20B C1B C2B C3B 80.3(4) . . . . ?
C17B C1B C2B C3B -151.6(3) . . . . ?
C20B C1B C2B C18B -47.8(5) . . . . ?
C17B C1B C2B C18B 80.3(4) . . . . ?
C20B C1B C2B C15B -166.2(3) . . . . ?
C17B C1B C2B C15B -38.1(3) . . . . ?
C18B C2B C3B C4B -66.6(4) . . . . ?
C15B C2B C3B C4B 55.0(4) . . . . ?
C1B C2B C3B C4B 164.4(3) . . . . ?
C2B C3B C4B C5B -54.6(4) . . . . ?
C3B C4B C5B C6B 179.9(3) . . . . ?
C3B C4B C5B C14B 49.9(4) . . . . ?
C4B C5B C6B C11B -173.5(3) . . . . ?
C14B C5B C6B C11B -44.5(4) . . . . ?
C4B C5B C6B C7B 66.9(4) . . . . ?
C14B C5B C6B C7B -164.1(3) . . . . ?
C4B C5B C6B C19B -53.5(4) . . . . ?
C14B C5B C6B C19B 75.6(4) . . . . ?
C11B C6B C7B C8B 46.0(5) . . . . ?
C5B C6B C7B C8B 166.8(3) . . . . ?
C19B C6B C7B C8B -70.9(4) . . . . ?
C6B C7B C8B C9B -56.1(5) . . . . ?
C27B O1B C9B C8B 121.4(4) . . . . ?
C27B O1B C9B C10B -118.3(4) . . . . ?
C7B C8B C9B O1B -180.0(3) . . . . ?
C7B C8B C9B C10B 60.7(4) . . . . ?
O1B C9B C10B C11B -178.7(3) . . . . ?
C8B C9B C10B C11B -58.9(5) . . . . ?
C9B C10B C11B C12B -127.3(4) . . . . ?
C9B C10B C11B C6B 51.6(5) . . . . ?
C5B C6B C11B C12B 15.6(5) . . . . ?
C7B C6B C11B C12B 135.0(4) . . . . ?
C19B C6B C11B C12B -107.2(4) . . . . ?
C5B C6B C11B C10B -163.2(3) . . . . ?
C7B C6B C11B C10B -43.8(4) . . . . ?
C19B C6B C11B C10B 74.0(4) . . . . ?
C10B C11B C12B C13B 179.0(3) . . . . ?
C6B C11B C12B C13B 0.2(6) . . . . ?
C11B C12B C13B C14B 13.0(6) . . . . ?
C12B C13B C14B C15B -162.3(3) . . . . ?
C12B C13B C14B C5B -40.5(4) . . . . ?
C4B C5B C14B C15B -48.4(4) . . . . ?
C6B C5B C14B C15B -179.2(3) . . . . ?
C4B C5B C14B C13B -171.0(3) . . . . ?
C6B C5B C14B C13B 58.2(4) . . . . ?
C13B C14B C15B C16B -54.9(4) . . . . ?
C5B C14B C15B C16B -177.0(3) . . . . ?
C13B C14B C15B C2B 178.9(3) . . . . ?
C5B C14B C15B C2B 56.8(4) . . . . ?
C3B C2B C15B C14B -59.6(4) . . . . ?
C18B C2B C15B C14B 61.1(4) . . . . ?
C1B C2B C15B C14B 179.7(3) . . . . ?
C3B C2B C15B C16B 166.9(3) . . . . ?
C18B C2B C15B C16B -72.3(4) . . . . ?
C1B C2B C15B C16B 46.3(3) . . . . ?
C14B C15B C16B C17B -168.3(3) . . . . ?
C2B C15B C16B C17B -36.5(4) . . . . ?
C15B C16B C17B C1B 11.7(4) . . . . ?
C20B C1B C17B C16B 149.8(3) . . . . ?
C2B C1B C17B C16B 17.0(4) . . . . ?
C2B C1B C20B F1B 70.0(4) . . . . ?
C17B C1B C20B F1B -54.4(4) . . . . ?
C2B C1B C20B C22B -175.0(3) . . . . ?
C17B C1B C20B C22B 60.6(4) . . . . ?
C2B C1B C20B C21B -47.2(5) . . . . ?
C17B C1B C20B C21B -171.6(3) . . . . ?
F1B C20B C22B C23B 14.3(5) . . . . ?
C1B C20B C22B C23B -102.2(5) . . . . ?
C21B C20B C22B C23B 127.5(4) . . . . ?
F1B C20B C22B C24B -167.8(3) . . . . ?
C1B C20B C22B C24B 75.7(4) . . . . ?
C21B C20B C22B C24B -54.6(5) . . . . ?
C25B O4B C24B O3B 2.8(6) . . . . ?
C25B O4B C24B C22B -177.2(4) . . . . ?
C23B C22B C24B O3B 167.8(4) . . . . ?
C20B C22B C24B O3B -10.1(6) . . . . ?
C23B C22B C24B O4B -12.2(6) . . . . ?
C20B C22B C24B O4B 169.9(4) . . . . ?
C24B O4B C25B C26B 175.1(4) . . . . ?
C9B O1B C27B O2B 0.3(6) . . . . ?
C9B O1B C27B C28B -179.4(4) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_JLY-202101
_database_code_depnum_ccdc_archive 'CCDC 2092730'
loop_
_audit_author_name
_audit_author_address
'Liyin ljiang'
;the Institute of Chemical Research of Catalonia
Spain
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H39 F O4'
_chemical_formula_weight         434.57

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'
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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   14.7648(15)
_cell_length_b                   6.0876(5)
_cell_length_c                   26.974(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.281(9)
_cell_angle_gamma                90
_cell_volume                     2409.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1425
_cell_measurement_theta_min      3.0440
_cell_measurement_theta_max      28.5220

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            8906
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             4779
_reflns_number_gt                3878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_max     0.637
_reflns_Friedel_fraction_full    0.827

_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       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_structure_solution    Sir2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0583P)²+1.8686P] 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 1326 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4779
_refine_ls_number_parameters     294
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.030
_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
F1 F 0.75782(12) 0.6322(3) 0.88153(7) 0.0313(5) Uani 1 1 d . . . . .
O1 O 0.95157(17) 0.1499(5) 0.84597(9) 0.0401(6) Uani 1 1 d . . . . .
O2 O 0.99797(17) 0.1436(5) 0.92772(9) 0.0415(7) Uani 1 1 d . . . . .
O3 O 0.42056(14) 0.8504(4) 0.55570(8) 0.0240(5) Uani 1 1 d . . . . .
O4 O 0.28812(14) 1.0240(4) 0.56373(8) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.8122(2) 0.4753(6) 0.85873(12) 0.0251(7) Uani 1 1 d . . . . .
C2 C 0.8533(2) 0.5985(6) 0.81797(12) 0.0250(7) Uani 1 1 d . . . . .
H2A H 0.896170 0.500922 0.802696 0.030 Uiso 1 1 calc R U . . .
H2AB H 0.888249 0.725947 0.832669 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7798(2) 0.6795(5) 0.77742(12) 0.0231(7) Uani 1 1 d . . . . .
H3A H 0.809922 0.752209 0.750779 0.028 Uiso 1 1 calc R U . . .
H3AB H 0.741843 0.790954 0.792120 0.028 Uiso 1 1 calc R U . . .
C4 C 0.71719(19) 0.4958(5) 0.75387(11) 0.0196(7) Uani 1 1 d . . . . .
C5 C 0.63635(19) 0.5968(5) 0.71931(11) 0.0165(6) Uani 1 1 d . . . . .
H5 H 0.605340 0.701727 0.740449 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6661(2) 0.7325(5) 0.67575(11) 0.0213(7) Uani 1 1 d . . . . .
H6A H 0.698648 0.635746 0.654099 0.026 Uiso 1 1 calc R U . . .
H6AB H 0.709100 0.848338 0.689174 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5847(2) 0.8405(5) 0.64427(11) 0.0204(7) Uani 1 1 d . . . . .
H7A H 0.556097 0.949714 0.664864 0.024 Uiso 1 1 calc R U . . .
H7AB H 0.606591 0.918732 0.615705 0.024 Uiso 1 1 calc R U . . .
C8 C 0.51363(19) 0.6691(5) 0.62485(11) 0.0188(6) Uani 1 1 d . . . . .
C9 C 0.4200(2) 0.7587(6) 0.60560(11) 0.0202(7) Uani 1 1 d . . . . .
H9 H 0.402811 0.876380 0.628669 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3539(2) 0.5631(6) 0.60743(12) 0.0253(7) Uani 1 1 d . . . . .
H10A H 0.344455 0.487670 0.574757 0.030 Uiso 1 1 calc R U . . .
H10B H 0.294151 0.612740 0.616717 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4021(2) 0.4088(6) 0.64814(12) 0.0267(7) Uani 1 1 d . . . . .
H11A H 0.361630 0.375459 0.674104 0.032 Uiso 1 1 calc R U . . .
H11B H 0.420645 0.269304 0.633309 0.032 Uiso 1 1 calc R U . . .
C12 C 0.48560(18) 0.5407(5) 0.66996(11) 0.0178(6) Uani 1 1 d . . . . .
H12 H 0.462468 0.652547 0.692641 0.021 Uiso 1 1 calc R U . . .
C13 C 0.56407(19) 0.4236(5) 0.70058(11) 0.0181(6) Uani 1 1 d . . . . .
H13 H 0.592086 0.316721 0.678578 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5294(2) 0.2976(5) 0.74396(12) 0.0205(7) Uani 1 1 d . . . . .
H14A H 0.493382 0.398049 0.763017 0.025 Uiso 1 1 calc R U . . .
H14B H 0.488682 0.177365 0.730529 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6078(2) 0.2012(5) 0.77892(12) 0.0236(7) Uani 1 1 d . . . . .
H15A H 0.583372 0.130671 0.807747 0.028 Uiso 1 1 calc R U . . .
H15B H 0.639464 0.087413 0.761056 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6749(2) 0.3806(5) 0.79733(11) 0.0205(7) Uani 1 1 d . . . . .
H16 H 0.639269 0.495013 0.813371 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7471(2) 0.2945(5) 0.83798(12) 0.0233(7) Uani 1 1 d . . . . .
H17A H 0.716259 0.231130 0.865488 0.028 Uiso 1 1 calc R U . . .
H17B H 0.782408 0.175986 0.823933 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8814(2) 0.3924(6) 0.90035(12) 0.0276(8) Uani 1 1 d . . . . .
C19 C 0.9459(2) 0.2176(6) 0.88733(13) 0.0302(8) Uani 1 1 d . . . . .
C20 C 1.0625(3) -0.0277(8) 0.91846(15) 0.0473(11) Uani 1 1 d D U . . .
H20A H 1.108694 0.033387 0.898293 0.057 Uiso 0.4 1 calc R U P A 1
H20B H 1.029992 -0.147111 0.898965 0.057 Uiso 0.4 1 calc R U P A 1
H20C H 1.094476 0.008373 0.889093 0.057 Uiso 0.6 1 calc R U P B 2
H20D H 1.031418 -0.171026 0.912748 0.057 Uiso 0.6 1 calc R U P B 2
C21 C 1.1096(13) -0.121(3) 0.9660(6) 0.060(4) Uani 0.4 1 d D U P C 1
H21A H 1.155789 -0.227391 0.958156 0.091 Uiso 0.4 1 calc R U P C 1
H21B H 1.064853 -0.194277 0.984586 0.091 Uiso 0.4 1 calc R U P C 1
H21C H 1.139046 -0.002004 0.986300 0.091 Uiso 0.4 1 calc R U P C 1
C21' C 1.1294(8) -0.0330(17) 0.9663(3) 0.050(2) Uani 0.6 1 d D U P C 2
H21D H 1.173132 -0.152894 0.964150 0.074 Uiso 0.6 1 calc R U P C 2
H21E H 1.095666 -0.056382 0.995134 0.074 Uiso 0.6 1 calc R U P C 2
H21F H 1.162226 0.107076 0.970007 0.074 Uiso 0.6 1 calc R U P C 2
C22 C 0.8837(3) 0.4657(7) 0.94668(14) 0.0432(10) Uani 1 1 d . . . . .
H22A H 0.926639 0.407131 0.972058 0.052 Uiso 1 1 calc R U . . .
H22B H 0.842435 0.576829 0.954548 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7737(2) 0.3374(6) 0.72503(12) 0.0245(7) Uani 1 1 d . . . . .
H23A H 0.733100 0.230604 0.706778 0.037 Uiso 1 1 calc R U . . .
H23B H 0.817917 0.259957 0.748551 0.037 Uiso 1 1 calc R U . . .
H23C H 0.806102 0.421044 0.701401 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5505(2) 0.5197(6) 0.58534(12) 0.0242(7) Uani 1 1 d . . . . .
H24A H 0.505767 0.404892 0.575256 0.036 Uiso 1 1 calc R U . . .
H24B H 0.607741 0.451722 0.599526 0.036 Uiso 1 1 calc R U . . .
H24C H 0.561520 0.607813 0.556180 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3496(2) 0.9806(5) 0.53996(12) 0.0238(7) Uani 1 1 d . . . . .
C26 C 0.3564(2) 1.0586(7) 0.48759(13) 0.0396(10) Uani 1 1 d . . . . .
H26A H 0.332329 1.208312 0.483696 0.059 Uiso 1 1 calc R U . . .
H26B H 0.321042 0.960843 0.463968 0.059 Uiso 1 1 calc R U . . .
H26C H 0.420402 1.057410 0.480982 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.429(4) . ?
O1 C19 1.201(4) . ?
O2 C19 1.341(4) . ?
O2 C20 1.453(5) . ?
O3 C25 1.345(4) . ?
O3 C9 1.458(4) . ?
O4 C25 1.197(4) . ?
C1 C2 1.513(5) . ?
C1 C18 1.519(4) . ?
C1 C17 1.526(5) . ?
C2 C3 1.535(4) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.543(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C23 1.541(4) . ?
C4 C16 1.554(4) . ?
C4 C5 1.558(4) . ?
C5 C6 1.539(4) . ?
C5 C13 1.546(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.542(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.530(4) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.523(4) . ?
C8 C12 1.540(4) . ?
C8 C24 1.545(4) . ?
C9 C10 1.544(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.557(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.534(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.524(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.533(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C22 1.324(5) . ?
C18 C19 1.496(5) . ?
C20 C21 1.502(11) . ?
C20 C21' 1.537(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C19 O2 C20 115.5(3) . . ?
C25 O3 C9 115.8(2) . . ?
F1 C1 C2 105.7(3) . . ?
F1 C1 C18 105.6(2) . . ?
C2 C1 C18 114.2(3) . . ?
F1 C1 C17 106.2(2) . . ?
C2 C1 C17 112.2(3) . . ?
C18 C1 C17 112.2(3) . . ?
C1 C2 C3 111.6(3) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2AB 109.3 . . ?
C3 C2 H2AB 109.3 . . ?
H2A C2 H2AB 108.0 . . ?
C2 C3 C4 113.9(3) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3AB 108.8 . . ?
C4 C3 H3AB 108.8 . . ?
H3A C3 H3AB 107.7 . . ?
C23 C4 C3 109.2(2) . . ?
C23 C4 C16 112.5(3) . . ?
C3 C4 C16 106.8(2) . . ?
C23 C4 C5 111.5(2) . . ?
C3 C4 C5 110.2(2) . . ?
C16 C4 C5 106.6(2) . . ?
C6 C5 C13 111.2(2) . . ?
C6 C5 C4 113.9(2) . . ?
C13 C5 C4 112.5(2) . . ?
C6 C5 H5 106.2 . . ?
C13 C5 H5 106.2 . . ?
C4 C5 H5 106.2 . . ?
C5 C6 C7 112.2(2) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6AB 109.2 . . ?
C7 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C8 C7 C6 111.2(3) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7AB 109.4 . . ?
C6 C7 H7AB 109.4 . . ?
H7A C7 H7AB 108.0 . . ?
C9 C8 C7 115.8(3) . . ?
C9 C8 C12 98.0(2) . . ?
C7 C8 C12 108.0(2) . . ?
C9 C8 C24 110.5(2) . . ?
C7 C8 C24 110.9(2) . . ?
C12 C8 C24 113.1(3) . . ?
O3 C9 C8 110.8(2) . . ?
O3 C9 C10 113.1(2) . . ?
C8 C9 C10 105.5(3) . . ?
O3 C9 H9 109.1 . . ?
C8 C9 H9 109.1 . . ?
C10 C9 H9 109.1 . . ?
C9 C10 C11 104.2(2) . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C12 C11 C10 103.9(2) . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 C8 114.3(2) . . ?
C11 C12 C8 103.7(2) . . ?
C13 C12 H12 106.1 . . ?
C11 C12 H12 106.1 . . ?
C8 C12 H12 106.1 . . ?
C12 C13 C14 110.5(2) . . ?
C12 C13 C5 108.3(2) . . ?
C14 C13 C5 111.6(2) . . ?
C12 C13 H13 108.8 . . ?
C14 C13 H13 108.8 . . ?
C5 C13 H13 108.8 . . ?
C15 C14 C13 111.7(2) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 110.4(3) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.4(3) . . ?
C15 C16 C4 112.3(2) . . ?
C17 C16 C4 112.9(2) . . ?
C15 C16 H16 106.6 . . ?
C17 C16 H16 106.6 . . ?
C4 C16 H16 106.6 . . ?
C1 C17 C16 112.1(3) . . ?
C1 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C1 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C22 C18 C19 120.7(3) . . ?
C22 C18 C1 122.1(3) . . ?
C19 C18 C1 117.2(3) . . ?
O1 C19 O2 123.2(3) . . ?
O1 C19 C18 125.0(3) . . ?
O2 C19 C18 111.8(3) . . ?
O2 C20 C21 112.1(9) . . ?
O2 C20 C21' 104.1(6) . . ?
O2 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
O2 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
O2 C20 H20C 110.9 . . ?
C21' C20 H20C 110.9 . . ?
O2 C20 H20D 110.9 . . ?
C21' C20 H20D 110.9 . . ?
H20C C20 H20D 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18 C22 H22A 120.0 . . ?
C18 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O3 124.8(3) . . ?
O4 C25 C26 124.5(3) . . ?
O3 C25 C26 110.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 C3 -63.9(3) . . . . ?
C18 C1 C2 C3 -179.5(3) . . . . ?
C17 C1 C2 C3 51.4(4) . . . . ?
C1 C2 C3 C4 -55.6(4) . . . . ?
C2 C3 C4 C23 -65.8(3) . . . . ?
C2 C3 C4 C16 56.1(3) . . . . ?
C2 C3 C4 C5 171.4(3) . . . . ?
C23 C4 C5 C6 -60.9(3) . . . . ?
C3 C4 C5 C6 60.5(3) . . . . ?
C16 C4 C5 C6 176.0(2) . . . . ?
C23 C4 C5 C13 66.7(3) . . . . ?
C3 C4 C5 C13 -171.9(2) . . . . ?
C16 C4 C5 C13 -56.4(3) . . . . ?
C13 C5 C6 C7 55.0(3) . . . . ?
C4 C5 C6 C7 -176.7(3) . . . . ?
C5 C6 C7 C8 -55.9(3) . . . . ?
C6 C7 C8 C9 164.1(3) . . . . ?
C6 C7 C8 C12 55.5(3) . . . . ?
C6 C7 C8 C24 -68.9(3) . . . . ?
C25 O3 C9 C8 -164.3(3) . . . . ?
C25 O3 C9 C10 77.5(3) . . . . ?
C7 C8 C9 O3 78.2(3) . . . . ?
C12 C8 C9 O3 -167.4(2) . . . . ?
C24 C8 C9 O3 -49.0(3) . . . . ?
C7 C8 C9 C10 -159.1(3) . . . . ?
C12 C8 C9 C10 -44.6(3) . . . . ?
C24 C8 C9 C10 73.7(3) . . . . ?
O3 C9 C10 C11 145.8(3) . . . . ?
C8 C9 C10 C11 24.5(3) . . . . ?
C9 C10 C11 C12 6.2(3) . . . . ?
C10 C11 C12 C13 -163.1(3) . . . . ?
C10 C11 C12 C8 -34.3(3) . . . . ?
C9 C8 C12 C13 -179.6(3) . . . . ?
C7 C8 C12 C13 -59.1(3) . . . . ?
C24 C8 C12 C13 64.0(3) . . . . ?
C9 C8 C12 C11 48.5(3) . . . . ?
C7 C8 C12 C11 169.0(2) . . . . ?
C24 C8 C12 C11 -67.9(3) . . . . ?
C11 C12 C13 C14 -55.3(4) . . . . ?
C8 C12 C13 C14 -179.0(3) . . . . ?
C11 C12 C13 C5 -177.8(3) . . . . ?
C8 C12 C13 C5 58.4(3) . . . . ?
C6 C5 C13 C12 -54.4(3) . . . . ?
C4 C5 C13 C12 176.5(2) . . . . ?
C6 C5 C13 C14 -176.3(2) . . . . ?
C4 C5 C13 C14 54.7(3) . . . . ?
C12 C13 C14 C15 -173.2(3) . . . . ?
C5 C13 C14 C15 -52.6(3) . . . . ?
C13 C14 C15 C16 55.1(4) . . . . ?
C14 C15 C16 C17 172.1(3) . . . . ?
C14 C15 C16 C4 -60.2(3) . . . . ?
C23 C4 C16 C15 -62.9(3) . . . . ?
C3 C4 C16 C15 177.3(3) . . . . ?
C5 C4 C16 C15 59.6(3) . . . . ?
C23 C4 C16 C17 64.0(3) . . . . ?
C3 C4 C16 C17 -55.7(3) . . . . ?
C5 C4 C16 C17 -173.5(3) . . . . ?
F1 C1 C17 C16 63.0(3) . . . . ?
C2 C1 C17 C16 -52.0(4) . . . . ?
C18 C1 C17 C16 177.8(3) . . . . ?
C15 C16 C17 C1 -177.1(3) . . . . ?
C4 C16 C17 C1 55.5(4) . . . . ?
F1 C1 C18 C22 -0.3(5) . . . . ?
C2 C1 C18 C22 115.3(4) . . . . ?
C17 C1 C18 C22 -115.6(4) . . . . ?
F1 C1 C18 C19 177.7(3) . . . . ?
C2 C1 C18 C19 -66.6(4) . . . . ?
C17 C1 C18 C19 62.5(4) . . . . ?
C20 O2 C19 O1 -0.4(5) . . . . ?
C20 O2 C19 C18 179.8(3) . . . . ?
C22 C18 C19 O1 -176.0(4) . . . . ?
C1 C18 C19 O1 5.9(5) . . . . ?
C22 C18 C19 O2 3.8(5) . . . . ?
C1 C18 C19 O2 -174.3(3) . . . . ?
C19 O2 C20 C21 -172.8(8) . . . . ?
C19 O2 C20 C21' 164.3(5) . . . . ?
C9 O3 C25 O4 -0.1(4) . . . . ?
C9 O3 C25 C26 -178.2(3) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.048



