# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
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data_190304lyz_158_0m
_database_code_depnum_ccdc_archive 'CCDC 2024931'
loop_
_audit_author_name
_audit_author_address
'Yuezhou Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H22 F4 O4)'
_chemical_formula_sum            'C50 H44 F8 O8'
_chemical_formula_weight         924.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1525(2)
_cell_length_b                   13.3382(3)
_cell_length_c                   20.1751(4)
_cell_angle_alpha                86.3770(10)
_cell_angle_beta                 88.4620(10)
_cell_angle_gamma                73.9160(10)
_cell_volume                     2361.68(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.910
_cell_measurement_theta_min      4.725
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1254 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.6994. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30529
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.892
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7536
_reflns_number_total             8894
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+0.9157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C15(H15A,H15B), C22(H22A,H22B), C26(H26A,H26B), C33(H33A,H33B),
 C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C18(H18), C21(H21), C35(H35), C38(H38), C45(H45), C48(H48)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43251(12) 0.58030(8) 0.82199(5) 0.0436(3) Uani 1 1 d . . . . .
F2 F 0.55518(12) 0.39317(8) 0.88170(5) 0.0451(3) Uani 1 1 d . . . . .
F3 F 0.10593(11) 0.44036(8) 0.70322(5) 0.0380(2) Uani 1 1 d . . . . .
F4 F 0.23354(11) 0.25240(7) 0.75975(5) 0.0372(2) Uani 1 1 d . . . . .
O1 O 0.07541(13) 0.96941(8) 0.83010(6) 0.0339(3) Uani 1 1 d . . . . .
O2 O -0.04276(13) 0.58770(9) 0.81308(6) 0.0374(3) Uani 1 1 d . . . . .
O3 O 0.60152(12) 0.14608(9) 0.98202(5) 0.0356(3) Uani 1 1 d . . . . .
O4 O -0.00610(13) 0.16138(10) 0.96740(6) 0.0394(3) Uani 1 1 d . . . . .
C1 C -0.05536(17) 0.84879(12) 0.86947(7) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.05429(17) 0.87164(12) 0.82610(8) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.13352(17) 0.79849(12) 0.78270(7) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.210468 0.814268 0.754820 0.034 Uiso 1 1 calc R . . . .
C4 C 0.10268(17) 0.70273(12) 0.77916(7) 0.0285(3) Uani 1 1 d . . . . .
C5 C -0.01068(18) 0.68144(12) 0.82056(8) 0.0291(3) Uani 1 1 d . . . . .
C6 C -0.08594(17) 0.75292(12) 0.86572(7) 0.0290(3) Uani 1 1 d . . . . .
H6 H -0.160101 0.735907 0.894749 0.035 Uiso 1 1 calc R . . . .
C7 C 0.1782(2) 0.99832(15) 0.78402(10) 0.0458(5) Uani 1 1 d . . . . .
H7A H 0.145013 0.994415 0.738712 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.280168 0.950602 0.790643 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.180615 1.069945 0.790833 0.069 Uiso 1 1 calc GR . . . .
C8 C -0.1419(3) 0.55740(17) 0.86064(11) 0.0557(6) Uani 1 1 d . . . . .
H8A H -0.148773 0.487310 0.852182 0.084 Uiso 1 1 calc GR . . . .
H8B H -0.243132 0.607119 0.857232 0.084 Uiso 1 1 calc GR . . . .
H8C H -0.102192 0.556842 0.905333 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.18885(19) 0.62538(13) 0.72989(8) 0.0335(4) Uani 1 1 d . . . . .
H9A H 0.117582 0.618986 0.695387 0.040 Uiso 1 1 calc R . . . .
H9B H 0.268372 0.653228 0.707661 0.040 Uiso 1 1 calc R . . . .
C10 C 0.26281(17) 0.51803(12) 0.76142(7) 0.0285(3) Uani 1 1 d . . . . .
C11 C 0.37896(18) 0.50003(12) 0.80688(8) 0.0313(3) Uani 1 1 d . . . . .
C12 C 0.39560(17) 0.31635(12) 0.82465(7) 0.0283(3) Uani 1 1 d . . . . .
C13 C 0.28293(18) 0.33371(12) 0.77758(8) 0.0287(3) Uani 1 1 d . . . . .
C14 C 0.21802(17) 0.43080(13) 0.74741(7) 0.0288(3) Uani 1 1 d . . . . .
C15 C 0.46514(18) 0.20979(12) 0.85834(8) 0.0309(3) Uani 1 1 d . . . . .
H15A H 0.569887 0.205811 0.871843 0.037 Uiso 1 1 calc R . . . .
H15B H 0.472240 0.156083 0.825784 0.037 Uiso 1 1 calc R . . . .
C16 C 0.37723(17) 0.18395(11) 0.91916(7) 0.0266(3) Uani 1 1 d . . . . .
C17 C 0.45127(17) 0.14800(12) 0.97902(8) 0.0275(3) Uani 1 1 d . . . . .
C18 C 0.37295(18) 0.11247(12) 1.03162(8) 0.0288(3) Uani 1 1 d . . . . .
H18 H 0.425185 0.085850 1.071811 0.035 Uiso 1 1 calc R . . . .
C19 C 0.22146(17) 0.11489(12) 1.02693(7) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.14519(17) 0.15709(12) 0.96844(8) 0.0284(3) Uani 1 1 d . . . . .
C21 C 0.22322(18) 0.19008(12) 0.91518(8) 0.0297(3) Uani 1 1 d . . . . .
H21 H 0.170441 0.217386 0.875214 0.036 Uiso 1 1 calc R . . . .
C22 C 0.14049(18) 0.07132(12) 1.08290(8) 0.0302(3) Uani 1 1 d . . . . .
H22A H 0.216157 0.015549 1.108253 0.036 Uiso 1 1 calc R . . . .
H22B H 0.067501 0.038812 1.063688 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6723(2) 0.12389(16) 1.04573(9) 0.0418(4) Uani 1 1 d . . . . .
H23A H 0.775812 0.131358 1.041967 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.676315 0.052227 1.061641 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.613293 0.172885 1.077200 0.063 Uiso 1 1 calc GR . . . .
C24 C -0.0895(2) 0.20703(16) 0.90924(9) 0.0445(4) Uani 1 1 d . . . . .
H24A H -0.047024 0.165874 0.871207 0.067 Uiso 1 1 calc GR . . . .
H24B H -0.082549 0.278740 0.900822 0.067 Uiso 1 1 calc GR . . . .
H24C H -0.196353 0.207883 0.915700 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.44238(18) 0.40317(13) 0.83782(8) 0.0309(3) Uani 1 1 d . . . . .
F5 F 0.07539(12) 0.08428(9) 0.36240(6) 0.0505(3) Uani 1 1 d . . . . .
F6 F 0.10539(12) 0.27324(8) 0.37899(5) 0.0477(3) Uani 1 1 d . . . . .
F7 F 0.45494(11) 0.03416(8) 0.19622(5) 0.0408(2) Uani 1 1 d . . . . .
F8 F 0.48976(12) 0.22172(8) 0.21419(5) 0.0419(3) Uani 1 1 d . . . . .
O5 O 0.15700(14) 0.55311(9) 0.51184(6) 0.0384(3) Uani 1 1 d . . . . .
O6 O 0.57611(13) 0.25175(9) 0.37701(6) 0.0388(3) Uani 1 1 d . . . . .
O7 O 0.30871(14) 0.23531(9) 0.59393(6) 0.0426(3) Uani 1 1 d . . . . .
O8 O 0.81188(14) 0.23993(9) 0.73654(6) 0.0429(3) Uani 1 1 d . . . . .
C26 C 0.24094(19) -0.05235(12) 0.26663(8) 0.0323(4) Uani 1 1 d . . . . .
H26A H 0.254862 -0.062967 0.218499 0.039 Uiso 1 1 calc R . . . .
H26B H 0.134131 -0.049643 0.278143 0.039 Uiso 1 1 calc R . . . .
C27 C 0.26560(17) 0.05158(12) 0.27933(8) 0.0287(3) Uani 1 1 d . . . . .
C28 C 0.18155(18) 0.11657(13) 0.32570(8) 0.0328(4) Uani 1 1 d . . . . .
C29 C 0.19776(18) 0.21386(13) 0.33463(8) 0.0319(4) Uani 1 1 d . . . . .
C30 C 0.30222(17) 0.25417(12) 0.29883(7) 0.0281(3) Uani 1 1 d . . . . .
C31 C 0.38703(17) 0.18897(12) 0.25271(8) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.36924(18) 0.09194(12) 0.24361(8) 0.0288(3) Uani 1 1 d . . . . .
C33 C 0.3183(2) 0.36223(12) 0.30750(8) 0.0318(4) Uani 1 1 d . . . . .
H33A H 0.225249 0.414527 0.290997 0.038 Uiso 1 1 calc R . . . .
H33B H 0.404902 0.372034 0.279863 0.038 Uiso 1 1 calc R . . . .
C34 C 0.34378(18) 0.38269(12) 0.37866(7) 0.0282(3) Uani 1 1 d . . . . .
C35 C 0.23804(18) 0.45994(12) 0.41131(8) 0.0288(3) Uani 1 1 d . . . . .
H35 H 0.151531 0.501956 0.388026 0.035 Uiso 1 1 calc R . . . .
C36 C 0.25665(18) 0.47672(11) 0.47723(8) 0.0287(3) Uani 1 1 d . . . . .
C37 C 0.37831(18) 0.41226(12) 0.51344(7) 0.0278(3) Uani 1 1 d . . . . .
C38 C 0.48678(18) 0.33778(12) 0.47998(8) 0.0294(3) Uani 1 1 d . . . . .
H38 H 0.573143 0.295550 0.503262 0.035 Uiso 1 1 calc R . . . .
C39 C 0.47131(18) 0.32392(12) 0.41314(8) 0.0288(3) Uani 1 1 d . . . . .
C40 C 0.0468(2) 0.63048(14) 0.47413(9) 0.0445(4) Uani 1 1 d . . . . .
H40A H -0.011164 0.683550 0.503458 0.067 Uiso 1 1 calc GR . . . .
H40B H -0.022581 0.597644 0.453423 0.067 Uiso 1 1 calc GR . . . .
H40C H 0.098125 0.663518 0.439541 0.067 Uiso 1 1 calc GR . . . .
C41 C 0.7094(2) 0.1928(2) 0.41028(11) 0.0647(7) Uani 1 1 d . . . . .
H41A H 0.681925 0.149586 0.446995 0.097 Uiso 1 1 calc GR . . . .
H41B H 0.761666 0.240289 0.427805 0.097 Uiso 1 1 calc GR . . . .
H41C H 0.776869 0.147709 0.379088 0.097 Uiso 1 1 calc GR . . . .
C42 C 0.38592(19) 0.42322(12) 0.58736(8) 0.0319(4) Uani 1 1 d . . . . .
H42A H 0.429865 0.481647 0.594422 0.038 Uiso 1 1 calc R . . . .
H42B H 0.281067 0.442086 0.605694 0.038 Uiso 1 1 calc R . . . .
C43 C 0.47835(18) 0.32655(12) 0.62584(7) 0.0289(3) Uani 1 1 d . . . . .
C44 C 0.43911(18) 0.23243(13) 0.62731(8) 0.0305(3) Uani 1 1 d . . . . .
C45 C 0.52933(18) 0.14336(12) 0.66064(8) 0.0302(3) Uani 1 1 d . . . . .
H45 H 0.503670 0.079212 0.659333 0.036 Uiso 1 1 calc R . . . .
C46 C 0.65606(17) 0.14628(12) 0.69575(7) 0.0275(3) Uani 1 1 d . . . . .
C47 C 0.69014(18) 0.24146(12) 0.69755(8) 0.0298(3) Uani 1 1 d . . . . .
C48 C 0.60412(18) 0.32951(12) 0.66187(8) 0.0300(3) Uani 1 1 d . . . . .
H48 H 0.631870 0.393048 0.662119 0.036 Uiso 1 1 calc R . . . .
C49 C 0.2634(3) 0.14281(19) 0.59519(17) 0.0889(10) Uani 1 1 d . . . . .
H49A H 0.261305 0.114778 0.641185 0.133 Uiso 1 1 calc GR . . . .
H49B H 0.335553 0.091339 0.569103 0.133 Uiso 1 1 calc GR . . . .
H49C H 0.161664 0.157798 0.576161 0.133 Uiso 1 1 calc GR . . . .
C50 C 0.8479(2) 0.33527(15) 0.74185(10) 0.0494(5) Uani 1 1 d . . . . .
H50A H 0.934185 0.324391 0.771798 0.074 Uiso 1 1 calc GR . . . .
H50B H 0.759805 0.386891 0.759562 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.874871 0.360765 0.697865 0.074 Uiso 1 1 calc GR . . . .


_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 C11 1.3489(18) . ?
F2 C25 1.3511(18) . ?
F3 C14 1.3512(18) . ?
F4 C13 1.3564(17) . ?
O1 C2 1.3777(18) . ?
O1 C7 1.4167(19) . ?
O2 C5 1.3790(19) . ?
O2 C8 1.419(2) . ?
O3 C17 1.3711(18) . ?
O3 C23 1.432(2) . ?
O4 C20 1.3707(18) . ?
O4 C24 1.425(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.390(2) . ?
C1 C22 1.515(2) 2_567 ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C4 C5 1.393(2) . ?
C4 C9 1.520(2) . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(2) . ?
C10 C11 1.383(2) . ?
C10 C14 1.383(2) . ?
C11 C25 1.377(2) . ?
C12 C13 1.382(2) . ?
C12 C15 1.512(2) . ?
C12 C25 1.384(2) . ?
C13 C14 1.376(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(2) . ?
C16 C17 1.392(2) . ?
C16 C21 1.393(2) . ?
C17 C18 1.396(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 C20 1.393(2) . ?
C19 C22 1.508(2) . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F5 C28 1.3530(18) . ?
F6 C29 1.3494(18) . ?
F7 C32 1.3569(18) . ?
F8 C31 1.3507(17) . ?
O5 C36 1.3778(19) . ?
O5 C40 1.424(2) . ?
O6 C39 1.3848(19) . ?
O6 C41 1.415(2) . ?
O7 C44 1.3762(19) . ?
O7 C49 1.405(2) . ?
O8 C47 1.3759(19) . ?
O8 C50 1.410(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.503(2) . ?
C26 C46 1.516(2) 2_656 ?
C27 C28 1.383(2) . ?
C27 C32 1.381(2) . ?
C28 C29 1.370(2) . ?
C29 C30 1.387(2) . ?
C30 C31 1.384(2) . ?
C30 C33 1.510(2) . ?
C31 C32 1.372(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(2) . ?
C34 C35 1.390(2) . ?
C34 C39 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(2) . ?
C36 C37 1.395(2) . ?
C37 C38 1.389(2) . ?
C37 C42 1.513(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.512(2) . ?
C43 C44 1.397(2) . ?
C43 C48 1.389(2) . ?
C44 C45 1.389(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(2) . ?
C46 C47 1.391(2) . ?
C47 C48 1.389(2) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C2 O1 C7 117.23(12) . . ?
C5 O2 C8 117.32(13) . . ?
C17 O3 C23 117.43(12) . . ?
C20 O4 C24 117.77(12) . . ?
C2 C1 C22 120.15(13) . 2_567 ?
C6 C1 C2 117.92(14) . . ?
C6 C1 C22 121.90(13) . 2_567 ?
O1 C2 C1 115.42(13) . . ?
O1 C2 C3 124.14(13) . . ?
C3 C2 C1 120.44(14) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.40(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.21(14) . . ?
C3 C4 C9 120.10(13) . . ?
C5 C4 C9 121.67(14) . . ?
O2 C5 C4 116.27(14) . . ?
O2 C5 C6 123.34(13) . . ?
C6 C5 C4 120.39(14) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.55(13) . . ?
C5 C6 H6 119.2 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 108.9 . . ?
C4 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C4 113.51(13) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C11 C10 C9 122.49(14) . . ?
C11 C10 C14 115.13(14) . . ?
C14 C10 C9 122.38(15) . . ?
F1 C11 C10 119.00(14) . . ?
F1 C11 C25 118.32(14) . . ?
C25 C11 C10 122.68(14) . . ?
C13 C12 C15 122.52(14) . . ?
C13 C12 C25 115.15(14) . . ?
C25 C12 C15 122.32(15) . . ?
F4 C13 C12 119.34(14) . . ?
F4 C13 C14 117.96(14) . . ?
C14 C13 C12 122.70(14) . . ?
F3 C14 C10 119.53(14) . . ?
F3 C14 C13 118.29(14) . . ?
C13 C14 C10 122.18(15) . . ?
C12 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
C12 C15 C16 114.33(12) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C17 C16 C15 120.52(13) . . ?
C17 C16 C21 118.55(13) . . ?
C21 C16 C15 120.82(14) . . ?
O3 C17 C16 117.17(13) . . ?
O3 C17 C18 123.29(14) . . ?
C16 C17 C18 119.50(14) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.92(14) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 118.36(14) . . ?
C18 C19 C22 121.32(14) . . ?
C20 C19 C22 120.31(14) . . ?
O4 C20 C19 115.98(13) . . ?
O4 C20 C21 123.94(14) . . ?
C21 C20 C19 120.08(14) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.39(14) . . ?
C20 C21 H21 119.3 . . ?
C1 C22 H22A 108.6 2_567 . ?
C1 C22 H22B 108.6 2_567 . ?
C19 C22 C1 114.52(13) . 2_567 ?
C19 C22 H22A 108.6 . . ?
C19 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 C25 C11 118.45(14) . . ?
F2 C25 C12 119.42(14) . . ?
C11 C25 C12 122.12(15) . . ?
C36 O5 C40 117.03(13) . . ?
C39 O6 C41 117.07(14) . . ?
C44 O7 C49 117.52(14) . . ?
C47 O8 C50 117.29(13) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C27 C26 C46 115.71(13) . 2_656 ?
C46 C26 H26A 108.4 2_656 . ?
C46 C26 H26B 108.4 2_656 . ?
C28 C27 C26 122.69(14) . . ?
C32 C27 C26 122.71(14) . . ?
C32 C27 C28 114.54(14) . . ?
F5 C28 C27 118.77(14) . . ?
F5 C28 C29 118.44(14) . . ?
C29 C28 C27 122.76(14) . . ?
F6 C29 C28 118.22(14) . . ?
F6 C29 C30 119.15(14) . . ?
C28 C29 C30 122.62(14) . . ?
C29 C30 C33 122.82(14) . . ?
C31 C30 C29 114.68(14) . . ?
C31 C30 C33 122.47(14) . . ?
F8 C31 C30 119.42(13) . . ?
F8 C31 C32 118.18(13) . . ?
C32 C31 C30 122.39(14) . . ?
F7 C32 C27 118.57(13) . . ?
F7 C32 C31 118.41(13) . . ?
C31 C32 C27 123.00(14) . . ?
C30 C33 H33A 108.8 . . ?
C30 C33 H33B 108.8 . . ?
C30 C33 C34 113.82(13) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C35 C34 C33 120.46(14) . . ?
C39 C34 C33 121.05(14) . . ?
C39 C34 C35 118.48(14) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.12(15) . . ?
C36 C35 H35 119.4 . . ?
O5 C36 C35 123.70(14) . . ?
O5 C36 C37 115.84(13) . . ?
C35 C36 C37 120.42(14) . . ?
C36 C37 C42 119.56(14) . . ?
C38 C37 C36 118.11(14) . . ?
C38 C37 C42 122.30(14) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.24(15) . . ?
C39 C38 H38 119.4 . . ?
O6 C39 C34 115.77(14) . . ?
O6 C39 C38 123.90(14) . . ?
C34 C39 C38 120.32(14) . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 108.6 . . ?
C37 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C37 114.78(13) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C44 C43 C42 121.44(14) . . ?
C48 C43 C42 120.60(14) . . ?
C48 C43 C44 117.96(14) . . ?
O7 C44 C43 115.61(14) . . ?
O7 C44 C45 123.91(14) . . ?
C45 C44 C43 120.48(14) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.28(14) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C26 124.07(13) . 2_656 ?
C45 C46 C47 118.23(14) . . ?
C47 C46 C26 117.69(13) . 2_656 ?
O8 C47 C46 115.07(14) . . ?
O8 C47 C48 124.39(14) . . ?
C48 C47 C46 120.54(14) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.32(14) . . ?
C47 C48 H48 119.3 . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
O7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.415 0.000 0.500 155.1 0.0 ?
2 -0.240 0.500 0.000 195.3 17.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
