# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_1880_auto
_database_code_depnum_ccdc_archive 'CCDC 2306449'
loop_
_audit_author_name
_audit_author_address
LBX
;Tsinghua university
China
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H26 F2 O3)'
_chemical_formula_sum            'C52 H52 F4 O6'
_chemical_formula_weight         848.93
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3175(2)
_cell_length_b                   5.50070(10)
_cell_length_c                   47.3454(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.079(2)
_cell_angle_gamma                90
_cell_volume                     2164.72(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11408
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.2590
_cell_measurement_theta_min      4.6490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            29331
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.126
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.886
_reflns_number_gt                7670
_reflns_number_total             8543
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2818 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.097
_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)+(0.0520P)²+1.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C012(H012), C013(H013), C018(H018), C01A(H01R)
1.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00Y(H00C,H00D), C016(H01P,H01Q), C017(H01A,H01B), C019(H01C,
 H01D), C01E(H01U,H01V), C01F(H01F,H01G), C01Q(H01,HB)
1.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C014(H014), C015(H015), C01B(H01S), C01C(H01E), C01D(H01T),
 C01G(H01H), C01H(H01I), C01I(H01W), C01K(H01M), C01L(H01N), C01M(H01X),
 C01N(H01O), C01O(H01Y)
1.d Idealised Me refined as rotating group:
 C01J(H01J,H01K,H01L), C01P(H01Z,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F001 F -0.2368(3) 0.1887(5) 0.27272(5) 0.0453(6) Uani 1 1 d . . . . .
F002 F -0.1630(3) -0.0476(5) 0.30822(5) 0.0456(6) Uani 1 1 d . . . . .
O003 O 0.6354(4) 0.9935(5) 0.46832(6) 0.0409(7) Uani 1 1 d . . . . .
O004 O 0.1341(3) 0.4082(5) 0.46799(5) 0.0384(7) Uani 1 1 d . . . . .
O005 O 0.2225(4) -0.0123(5) 0.12493(6) 0.0407(7) Uani 1 1 d . . . . .
O006 O 0.0488(4) 0.0215(5) 0.23645(6) 0.0399(7) Uani 1 1 d . . . . .
O007 O 0.5442(4) 0.5207(5) 0.23683(6) 0.0401(7) Uani 1 1 d . . . . .
F4 F 0.2542(3) 0.6368(6) 0.27782(6) 0.0611(8) Uani 1 1 d . . . . .
O009 O 0.7237(4) 0.5334(5) 0.12544(6) 0.0403(7) Uani 1 1 d . . . . .
F3 F 0.3774(4) 0.4404(5) 0.31237(6) 0.0657(9) Uani 1 1 d . . . . .
C00B C 0.4543(4) 0.9276(7) 0.38518(8) 0.0304(8) Uani 1 1 d . . . . .
C00C C 0.0684(5) 0.4130(7) 0.44107(7) 0.0304(8) Uani 1 1 d . . . . .
C00D C 0.0974(5) 0.0328(7) 0.20909(8) 0.0316(8) Uani 1 1 d . . . . .
C00E C 0.3622(5) 0.0849(7) 0.08360(8) 0.0332(8) Uani 1 1 d . . . . .
C00F C 0.8649(5) 0.4204(8) 0.08502(8) 0.0323(8) Uani 1 1 d . . . . .
C00G C 0.5700(5) 0.9817(7) 0.44130(8) 0.0313(8) Uani 1 1 d . . . . .
C00H C -0.0391(5) 0.2409(7) 0.43013(8) 0.0332(8) Uani 1 1 d . . . . .
H00H H -0.0743 0.1112 0.4416 0.040 Uiso 1 1 calc R U . . .
C00I C 0.7356(5) 0.3386(7) 0.17208(8) 0.0358(9) Uani 1 1 d . . . . .
H00I H 0.8023 0.2104 0.1659 0.043 Uiso 1 1 calc R U . . .
C00J C 0.5611(5) 0.7595(7) 0.39784(8) 0.0337(8) Uani 1 1 d . . . . .
H00J H 0.5947 0.6236 0.3871 0.040 Uiso 1 1 calc R U . . .
C00K C 0.1954(5) 0.2126(8) 0.19832(8) 0.0347(9) Uani 1 1 d . . . . .
H00K H 0.2327 0.3416 0.2102 0.042 Uiso 1 1 calc R U . . .
C00L C -0.1157(5) 0.1418(8) 0.29157(8) 0.0330(8) Uani 1 1 d . . . . .
C00M C 0.2391(5) 0.2043(8) 0.17019(8) 0.0341(8) Uani 1 1 d . . . . .
H00M H 0.3059 0.3278 0.1629 0.041 Uiso 1 1 calc R U . . .
C00N C 0.4074(5) 1.1218(7) 0.40183(8) 0.0331(8) Uani 1 1 d . . . . .
H00N H 0.3347 1.2384 0.3939 0.040 Uiso 1 1 calc R U . . .
C00O C -0.0944(4) 0.2607(7) 0.40213(8) 0.0321(8) Uani 1 1 d . . . . .
H00O H -0.1666 0.1411 0.3947 0.038 Uiso 1 1 calc R U . . .
C00P C 0.6847(5) 0.5168(7) 0.15334(8) 0.0310(8) Uani 1 1 d . . . . .
C00Q C 0.0417(5) -0.1532(7) 0.19146(8) 0.0342(8) Uani 1 1 d . . . . .
H00Q H -0.0268 -0.2752 0.1986 0.041 Uiso 1 1 calc R U . . .
C00R C 0.4634(5) 1.1512(7) 0.42968(8) 0.0346(8) Uani 1 1 d . . . . .
H00R H 0.4292 1.2854 0.4406 0.042 Uiso 1 1 calc R U . . .
C00S C 0.1147(5) 0.6063(7) 0.42413(8) 0.0341(8) Uani 1 1 d . . . . .
H00S H 0.1857 0.7272 0.4317 0.041 Uiso 1 1 calc R U . . .
C00T C 0.1853(5) 0.0164(7) 0.15278(8) 0.0325(8) Uani 1 1 d . . . . .
C00U C -0.0481(5) 0.4485(7) 0.38484(8) 0.0297(8) Uani 1 1 d . . . . .
C00V C -0.0991(5) 0.4577(8) 0.35392(8) 0.0336(8) Uani 1 1 d . . . . .
H00A H -0.1133 0.6293 0.3480 0.040 Uiso 1 1 calc R U . . .
H00B H -0.2040 0.3743 0.3511 0.040 Uiso 1 1 calc R U . . .
C00W C 0.6186(5) 0.7852(8) 0.42520(8) 0.0360(9) Uani 1 1 d . . . . .
H00W H 0.6916 0.6689 0.4331 0.043 Uiso 1 1 calc R U . . .
C00X C 0.0582(5) 0.6224(7) 0.39663(8) 0.0329(8) Uani 1 1 d . . . . .
H00X H 0.0917 0.7542 0.3853 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.3942(4) 0.8994(8) 0.35503(8) 0.0358(9) Uani 1 1 d . . . . .
H00C H 0.3241 1.0393 0.3500 0.043 Uiso 1 1 calc R U . . .
H00D H 0.3278 0.7503 0.3535 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.5849(5) 0.7022(8) 0.16271(8) 0.0388(9) Uani 1 1 d . . . . .
H00Z H 0.5489 0.8252 0.1499 0.047 Uiso 1 1 calc R U . . .
C010 C 0.5898(5) 0.5290(8) 0.20920(8) 0.0346(9) Uani 1 1 d . . . . .
C011 C 0.3905(5) 0.6308(8) 0.29424(9) 0.0393(9) Uani 1 1 d . . . . .
C012 C 0.4635(5) 0.8559(8) 0.30399(8) 0.0339(8) Uani 1 1 d . . . . .
H012 H 0.4139 1.0062 0.2956 0.041 Uiso 1 1 calc R U . . .
C013 C 0.0503(5) 0.1495(8) 0.28383(8) 0.0343(8) Uani 1 1 d . . . . .
H013 H 0.1210 0.0227 0.2930 0.041 Uiso 1 1 calc R U . . .
C014 C 0.6899(5) 0.3454(7) 0.19995(8) 0.0358(9) Uani 1 1 d . . . . .
H014 H 0.7274 0.2237 0.2128 0.043 Uiso 1 1 calc R U . . .
C015 C 0.5381(5) 0.7086(8) 0.19038(8) 0.0388(9) Uani 1 1 d . . . . .
H015 H 0.4706 0.8359 0.1965 0.047 Uiso 1 1 calc R U . . .
C016 C 0.5274(5) 0.8840(9) 0.33399(8) 0.0394(10) Uani 1 1 d . . . . .
H01P H 0.5938 1.0331 0.3354 0.047 Uiso 1 1 calc R U . . .
H01Q H 0.5975 0.7438 0.3389 0.047 Uiso 1 1 calc R U . . .
C017 C 0.3275(5) 0.1641(8) 0.11305(8) 0.0365(9) Uani 1 1 d . . . . .
H01A H 0.4288 0.1753 0.1246 0.044 Uiso 1 1 calc R U . . .
H01B H 0.2755 0.3260 0.1127 0.044 Uiso 1 1 calc R U . . .
C018 C -0.0216(4) 0.3372(8) 0.30457(8) 0.0324(8) Uani 1 1 d . . . . .
H018 H -0.0428 0.5019 0.2963 0.039 Uiso 1 1 calc R U . . .
C019 C 0.0942(5) 0.2204(8) 0.25447(8) 0.0394(9) Uani 1 1 d . . . . .
H01C H 0.0360 0.3698 0.2485 0.047 Uiso 1 1 calc R U . . .
H01D H 0.2112 0.2511 0.2537 0.047 Uiso 1 1 calc R U . . .
C01A C 0.5438(5) 0.6847(8) 0.28240(8) 0.0353(9) Uani 1 1 d . . . . .
H01R H 0.6367 0.5868 0.2901 0.042 Uiso 1 1 calc R U . . .
C01B C 0.8099(5) 0.2769(8) 0.06262(9) 0.0390(9) Uani 1 1 d . . . . .
H01S H 0.7486 0.1350 0.0661 0.047 Uiso 1 1 calc R U . . .
C01C C 0.3069(5) 0.2184(8) 0.06067(8) 0.0372(9) Uani 1 1 d . . . . .
H01E H 0.2444 0.3601 0.0636 0.045 Uiso 1 1 calc R U . . .
C01D C 0.9550(5) 0.6287(8) 0.07926(9) 0.0401(9) Uani 1 1 d . . . . .
H01T H 0.9935 0.7292 0.0944 0.048 Uiso 1 1 calc R U . . .
C01E C 0.8289(5) 0.3507(8) 0.11476(8) 0.0376(9) Uani 1 1 d . . . . .
H01U H 0.7763 0.1894 0.1151 0.045 Uiso 1 1 calc R U . . .
H01V H 0.9296 0.3427 0.1265 0.045 Uiso 1 1 calc R U . . .
C01F C 0.0253(5) 0.3364(8) 0.33546(8) 0.0357(9) Uani 1 1 d . . . . .
H01F H 0.1294 0.4218 0.3382 0.043 Uiso 1 1 calc R U . . .
H01G H 0.0408 0.1662 0.3418 0.043 Uiso 1 1 calc R U . . .
C01G C 0.4525(5) -0.1256(8) 0.07908(9) 0.0401(9) Uani 1 1 d . . . . .
H01H H 0.4902 -0.2210 0.0947 0.048 Uiso 1 1 calc R U . . .
C01H C 0.0856(5) -0.1611(8) 0.16368(8) 0.0373(9) Uani 1 1 d . . . . .
H01I H 0.0472 -0.2893 0.1518 0.045 Uiso 1 1 calc R U . . .
C01I C 0.9332(6) 0.5451(10) 0.02975(10) 0.0492(12) Uani 1 1 d . . . . .
H01W H 0.9568 0.5874 0.0109 0.059 Uiso 1 1 calc R U . . .
C01J C 0.0969(6) 0.2023(9) 0.48505(9) 0.0468(11) Uani 1 1 d . . . . .
H01J H 0.1288 0.0530 0.4754 0.070 Uiso 1 1 calc R U . . .
H01K H -0.0191 0.1984 0.4880 0.070 Uiso 1 1 calc R U . . .
H01L H 0.1554 0.2145 0.5033 0.070 Uiso 1 1 calc R U . . .
C01K C 0.4304(6) -0.0587(9) 0.02901(9) 0.0469(11) Uani 1 1 d . . . . .
H01M H 0.4532 -0.1080 0.0103 0.056 Uiso 1 1 calc R U . . .
C01L C 0.3409(6) 0.1496(9) 0.03341(9) 0.0460(11) Uani 1 1 d . . . . .
H01N H 0.3030 0.2446 0.0178 0.055 Uiso 1 1 calc R U . . .
C01M C 0.9879(6) 0.6883(9) 0.05189(9) 0.0468(11) Uani 1 1 d . . . . .
H01X H 1.0491 0.8299 0.0482 0.056 Uiso 1 1 calc R U . . .
C01N C 0.4863(6) -0.1940(9) 0.05185(10) 0.0475(11) Uani 1 1 d . . . . .
H01O H 0.5488 -0.3356 0.0488 0.057 Uiso 1 1 calc R U . . .
C01O C 0.8440(6) 0.3399(10) 0.03508(9) 0.0471(11) Uani 1 1 d . . . . .
H01Y H 0.8057 0.2411 0.0198 0.057 Uiso 1 1 calc R U . . .
C01P C 0.5960(6) 1.1996(9) 0.48485(8) 0.0460(10) Uani 1 1 d . . . . .
H01Z H 0.6324 1.3477 0.4755 0.069 Uiso 1 1 calc R U . . .
H H 0.6492 1.1864 0.5036 0.069 Uiso 1 1 calc R U . . .
HA H 0.4792 1.2067 0.4868 0.069 Uiso 1 1 calc R U . . .
C01Q C 0.5492(6) 0.7476(8) 0.25175(8) 0.0460(11) Uani 1 1 d . . . . .
H01 H 0.4560 0.8502 0.2459 0.055 Uiso 1 1 calc R U . . .
HB H 0.6493 0.8371 0.2479 0.055 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
F001 C00L 1.347(4) . ?
F002 C00L 1.373(4) . ?
O003 C00G 1.374(5) . ?
O003 C01P 1.423(5) . ?
O004 C00C 1.369(4) . ?
O004 C01J 1.432(5) . ?
O005 C00T 1.375(5) . ?
O005 C017 1.434(5) . ?
O006 C00D 1.372(5) . ?
O006 C019 1.429(5) . ?
O007 C010 1.376(5) . ?
O007 C01Q 1.434(5) . ?
F4 C011 1.351(5) . ?
O009 C00P 1.375(5) . ?
O009 C01E 1.437(5) . ?
F3 C011 1.361(5) . ?
C00B C00J 1.402(5) . ?
C00B C00N 1.392(5) . ?
C00B C00Y 1.503(5) . ?
C00C C00H 1.389(5) . ?
C00C C00S 1.395(5) . ?
C00D C00K 1.390(5) . ?
C00D C00Q 1.389(5) . ?
C00E C017 1.499(5) . ?
C00E C01C 1.376(6) . ?
C00E C01G 1.400(6) . ?
C00F C01B 1.386(6) . ?
C00F C01D 1.401(6) . ?
C00F C01E 1.500(5) . ?
C00G C00R 1.386(6) . ?
C00G C00W 1.391(5) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.392(5) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.378(5) . ?
C00I C014 1.387(5) . ?
C00J H00J 0.9500 . ?
C00J C00W 1.372(5) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.394(5) . ?
C00L C013 1.442(5) . ?
C00L C018 1.453(6) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.386(5) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.392(5) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.382(5) . ?
C00P C00Z 1.397(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C01H 1.378(5) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00X 1.371(5) . ?
C00T C01H 1.392(6) . ?
C00U C00V 1.510(5) . ?
C00U C00X 1.404(5) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01F 1.532(5) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C016 1.518(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.381(5) . ?
C010 C014 1.390(6) . ?
C010 C015 1.388(6) . ?
C011 C012 1.447(6) . ?
C011 C01A 1.442(6) . ?
C012 H012 1.0000 . ?
C012 C016 1.506(5) . ?
C012 C01A 1.558(5) . ?
C013 H013 1.0000 . ?
C013 C018 1.559(5) . ?
C013 C019 1.502(5) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H01P 0.9900 . ?
C016 H01Q 0.9900 . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 H018 1.0000 . ?
C018 C01F 1.500(5) . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C01A H01R 1.0000 . ?
C01A C01Q 1.494(5) . ?
C01B H01S 0.9500 . ?
C01B C01O 1.389(6) . ?
C01C H01E 0.9500 . ?
C01C C01L 1.384(6) . ?
C01D H01T 0.9500 . ?
C01D C01M 1.374(6) . ?
C01E H01U 0.9900 . ?
C01E H01V 0.9900 . ?
C01F H01F 0.9900 . ?
C01F H01G 0.9900 . ?
C01G H01H 0.9500 . ?
C01G C01N 1.382(6) . ?
C01H H01I 0.9500 . ?
C01I H01W 0.9500 . ?
C01I C01M 1.375(7) . ?
C01I C01O 1.380(7) . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01J H01L 0.9800 . ?
C01K H01M 0.9500 . ?
C01K C01L 1.386(7) . ?
C01K C01N 1.380(7) . ?
C01L H01N 0.9500 . ?
C01M H01X 0.9500 . ?
C01N H01O 0.9500 . ?
C01O H01Y 0.9500 . ?
C01P H01Z 0.9800 . ?
C01P H 0.9800 . ?
C01P HA 0.9800 . ?
C01Q H01 0.9900 . ?
C01Q HB 0.9900 . ?

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
C00G O003 C01P 117.3(3) . . ?
C00C O004 C01J 116.9(3) . . ?
C00T O005 C017 117.4(3) . . ?
C00D O006 C019 116.6(3) . . ?
C010 O007 C01Q 115.8(3) . . ?
C00P O009 C01E 117.4(3) . . ?
C00J C00B C00Y 121.5(3) . . ?
C00N C00B C00J 116.8(3) . . ?
C00N C00B C00Y 121.8(4) . . ?
O004 C00C C00H 124.3(3) . . ?
O004 C00C C00S 116.1(3) . . ?
C00H C00C C00S 119.5(3) . . ?
O006 C00D C00K 125.1(3) . . ?
O006 C00D C00Q 115.5(3) . . ?
C00Q C00D C00K 119.4(3) . . ?
C01C C00E C017 120.6(4) . . ?
C01C C00E C01G 119.1(4) . . ?
C01G C00E C017 120.3(4) . . ?
C01B C00F C01D 118.8(4) . . ?
C01B C00F C01E 120.0(4) . . ?
C01D C00F C01E 121.2(4) . . ?
O003 C00G C00R 124.3(4) . . ?
O003 C00G C00W 115.7(3) . . ?
C00R C00G C00W 120.0(4) . . ?
C00C C00H H00H 120.4 . . ?
C00C C00H C00O 119.2(4) . . ?
C00O C00H H00H 120.4 . . ?
C00P C00I H00I 119.8 . . ?
C00P C00I C014 120.3(4) . . ?
C014 C00I H00I 119.8 . . ?
C00B C00J H00J 119.0 . . ?
C00W C00J C00B 122.0(4) . . ?
C00W C00J H00J 119.0 . . ?
C00D C00K H00K 119.9 . . ?
C00D C00K C00M 120.3(4) . . ?
C00M C00K H00K 119.9 . . ?
F001 C00L F002 107.6(3) . . ?
F001 C00L C013 121.8(3) . . ?
F001 C00L C018 121.2(4) . . ?
F002 C00L C013 117.7(3) . . ?
F002 C00L C018 118.7(3) . . ?
C013 C00L C018 65.2(3) . . ?
C00K C00M H00M 119.9 . . ?
C00T C00M C00K 120.2(4) . . ?
C00T C00M H00M 119.9 . . ?
C00B C00N H00N 118.8 . . ?
C00B C00N C00R 122.3(4) . . ?
C00R C00N H00N 118.8 . . ?
C00H C00O H00O 118.9 . . ?
C00U C00O C00H 122.2(4) . . ?
C00U C00O H00O 118.9 . . ?
O009 C00P C00I 126.0(4) . . ?
O009 C00P C00Z 114.8(3) . . ?
C00I C00P C00Z 119.1(4) . . ?
C00D C00Q H00Q 119.9 . . ?
C01H C00Q C00D 120.2(4) . . ?
C01H C00Q H00Q 119.9 . . ?
C00G C00R C00N 119.0(4) . . ?
C00G C00R H00R 120.5 . . ?
C00N C00R H00R 120.5 . . ?
C00C C00S H00S 119.9 . . ?
C00X C00S C00C 120.2(4) . . ?
C00X C00S H00S 119.9 . . ?
O005 C00T C00M 125.2(4) . . ?
O005 C00T C01H 115.6(3) . . ?
C00M C00T C01H 119.1(4) . . ?
C00O C00U C00V 121.6(4) . . ?
C00O C00U C00X 117.3(3) . . ?
C00X C00U C00V 120.9(4) . . ?
C00U C00V H00A 109.3 . . ?
C00U C00V H00B 109.3 . . ?
C00U C00V C01F 111.5(3) . . ?
H00A C00V H00B 108.0 . . ?
C01F C00V H00A 109.3 . . ?
C01F C00V H00B 109.3 . . ?
C00G C00W H00W 120.0 . . ?
C00J C00W C00G 119.9(4) . . ?
C00J C00W H00W 120.0 . . ?
C00S C00X C00U 121.5(4) . . ?
C00S C00X H00X 119.2 . . ?
C00U C00X H00X 119.2 . . ?
C00B C00Y H00C 108.8 . . ?
C00B C00Y H00D 108.8 . . ?
C00B C00Y C016 113.8(3) . . ?
H00C C00Y H00D 107.7 . . ?
C016 C00Y H00C 108.8 . . ?
C016 C00Y H00D 108.8 . . ?
C00P C00Z H00Z 119.6 . . ?
C015 C00Z C00P 120.7(4) . . ?
C015 C00Z H00Z 119.6 . . ?
O007 C010 C014 117.7(4) . . ?
O007 C010 C015 122.9(4) . . ?
C015 C010 C014 119.4(4) . . ?
F4 C011 F3 107.3(4) . . ?
F4 C011 C012 119.8(4) . . ?
F4 C011 C01A 120.4(4) . . ?
F3 C011 C012 120.0(4) . . ?
F3 C011 C01A 119.7(4) . . ?
C01A C011 C012 65.3(3) . . ?
C011 C012 H012 114.7 . . ?
C011 C012 C016 121.2(4) . . ?
C011 C012 C01A 57.2(3) . . ?
C016 C012 H012 114.7 . . ?
C016 C012 C01A 122.4(3) . . ?
C01A C012 H012 114.7 . . ?
C00L C013 H013 115.0 . . ?
C00L C013 C018 57.7(3) . . ?
C00L C013 C019 120.7(3) . . ?
C018 C013 H013 115.0 . . ?
C019 C013 H013 115.0 . . ?
C019 C013 C018 121.5(4) . . ?
C00I C014 C010 120.5(4) . . ?
C00I C014 H014 119.8 . . ?
C010 C014 H014 119.8 . . ?
C00Z C015 C010 120.0(4) . . ?
C00Z C015 H015 120.0 . . ?
C010 C015 H015 120.0 . . ?
C00Y C016 H01P 109.1 . . ?
C00Y C016 H01Q 109.1 . . ?
C012 C016 C00Y 112.6(3) . . ?
C012 C016 H01P 109.1 . . ?
C012 C016 H01Q 109.1 . . ?
H01P C016 H01Q 107.8 . . ?
O005 C017 C00E 108.0(3) . . ?
O005 C017 H01A 110.1 . . ?
O005 C017 H01B 110.1 . . ?
C00E C017 H01A 110.1 . . ?
C00E C017 H01B 110.1 . . ?
H01A C017 H01B 108.4 . . ?
C00L C018 C013 57.1(3) . . ?
C00L C018 H018 114.8 . . ?
C00L C018 C01F 121.9(4) . . ?
C013 C018 H018 114.8 . . ?
C01F C018 C013 121.3(3) . . ?
C01F C018 H018 114.8 . . ?
O006 C019 C013 106.6(3) . . ?
O006 C019 H01C 110.4 . . ?
O006 C019 H01D 110.4 . . ?
C013 C019 H01C 110.4 . . ?
C013 C019 H01D 110.4 . . ?
H01C C019 H01D 108.6 . . ?
C011 C01A C012 57.5(3) . . ?
C011 C01A H01R 115.4 . . ?
C011 C01A C01Q 118.9(4) . . ?
C012 C01A H01R 115.4 . . ?
C01Q C01A C012 121.7(4) . . ?
C01Q C01A H01R 115.4 . . ?
C00F C01B H01S 119.9 . . ?
C00F C01B C01O 120.2(4) . . ?
C01O C01B H01S 119.9 . . ?
C00E C01C H01E 119.5 . . ?
C00E C01C C01L 121.1(4) . . ?
C01L C01C H01E 119.5 . . ?
C00F C01D H01T 119.9 . . ?
C01M C01D C00F 120.3(4) . . ?
C01M C01D H01T 119.9 . . ?
O009 C01E C00F 107.2(3) . . ?
O009 C01E H01U 110.3 . . ?
O009 C01E H01V 110.3 . . ?
C00F C01E H01U 110.3 . . ?
C00F C01E H01V 110.3 . . ?
H01U C01E H01V 108.5 . . ?
C00V C01F H01F 108.9 . . ?
C00V C01F H01G 108.9 . . ?
C018 C01F C00V 113.5(3) . . ?
C018 C01F H01F 108.9 . . ?
C018 C01F H01G 108.9 . . ?
H01F C01F H01G 107.7 . . ?
C00E C01G H01H 120.1 . . ?
C01N C01G C00E 119.8(4) . . ?
C01N C01G H01H 120.1 . . ?
C00Q C01H C00T 120.9(4) . . ?
C00Q C01H H01I 119.6 . . ?
C00T C01H H01I 119.6 . . ?
C01M C01I H01W 120.2 . . ?
C01M C01I C01O 119.6(4) . . ?
C01O C01I H01W 120.2 . . ?
O004 C01J H01J 109.5 . . ?
O004 C01J H01K 109.5 . . ?
O004 C01J H01L 109.5 . . ?
H01J C01J H01K 109.5 . . ?
H01J C01J H01L 109.5 . . ?
H01K C01J H01L 109.5 . . ?
C01L C01K H01M 120.1 . . ?
C01N C01K H01M 120.1 . . ?
C01N C01K C01L 119.7(4) . . ?
C01C C01L C01K 119.7(4) . . ?
C01C C01L H01N 120.2 . . ?
C01K C01L H01N 120.2 . . ?
C01D C01M C01I 120.7(4) . . ?
C01D C01M H01X 119.6 . . ?
C01I C01M H01X 119.6 . . ?
C01G C01N H01O 119.7 . . ?
C01K C01N C01G 120.7(4) . . ?
C01K C01N H01O 119.7 . . ?
C01B C01O H01Y 119.8 . . ?
C01I C01O C01B 120.4(4) . . ?
C01I C01O H01Y 119.8 . . ?
O003 C01P H01Z 109.5 . . ?
O003 C01P H 109.5 . . ?
O003 C01P HA 109.5 . . ?
H01Z C01P H 109.5 . . ?
H01Z C01P HA 109.5 . . ?
H C01P HA 109.5 . . ?
O007 C01Q C01A 106.0(4) . . ?
O007 C01Q H01 110.5 . . ?
O007 C01Q HB 110.5 . . ?
C01A C01Q H01 110.5 . . ?
C01A C01Q HB 110.5 . . ?
H01 C01Q HB 108.7 . . ?

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
F001 C00L C013 C018 112.6(4) . . . . ?
F001 C00L C013 C019 2.5(6) . . . . ?
F001 C00L C018 C013 -113.5(4) . . . . ?
F001 C00L C018 C01F 137.5(4) . . . . ?
F002 C00L C013 C018 -110.7(4) . . . . ?
F002 C00L C013 C019 139.1(4) . . . . ?
F002 C00L C018 C013 109.4(4) . . . . ?
F002 C00L C018 C01F 0.3(5) . . . . ?
O003 C00G C00R C00N 178.9(4) . . . . ?
O003 C00G C00W C00J -179.3(4) . . . . ?
O004 C00C C00H C00O -178.1(4) . . . . ?
O004 C00C C00S C00X 178.3(3) . . . . ?
O005 C00T C01H C00Q 179.2(4) . . . . ?
O006 C00D C00K C00M 179.2(4) . . . . ?
O006 C00D C00Q C01H -179.0(4) . . . . ?
O007 C010 C014 C00I 177.7(4) . . . . ?
O007 C010 C015 C00Z -178.2(4) . . . . ?
F4 C011 C012 C016 137.0(4) . . . . ?
F4 C011 C012 C01A -112.3(4) . . . . ?
F4 C011 C01A C012 111.3(4) . . . . ?
F4 C011 C01A C01Q 0.1(6) . . . . ?
O009 C00P C00Z C015 -179.3(4) . . . . ?
F3 C011 C012 C016 0.6(6) . . . . ?
F3 C011 C012 C01A 111.3(5) . . . . ?
F3 C011 C01A C012 -111.7(4) . . . . ?
F3 C011 C01A C01Q 137.1(4) . . . . ?
C00B C00J C00W C00G 0.5(6) . . . . ?
C00B C00N C00R C00G 0.1(6) . . . . ?
C00B C00Y C016 C012 -180.0(4) . . . . ?
C00C C00H C00O C00U -1.0(6) . . . . ?
C00C C00S C00X C00U 0.6(6) . . . . ?
C00D O006 C019 C013 -171.5(3) . . . . ?
C00D C00K C00M C00T -0.1(6) . . . . ?
C00D C00Q C01H C00T -0.3(7) . . . . ?
C00E C01C C01L C01K 0.8(7) . . . . ?
C00E C01G C01N C01K -0.8(7) . . . . ?
C00F C01B C01O C01I 0.2(7) . . . . ?
C00F C01D C01M C01I 0.0(7) . . . . ?
C00H C00C C00S C00X -1.8(6) . . . . ?
C00H C00O C00U C00V 175.4(4) . . . . ?
C00H C00O C00U C00X -0.2(5) . . . . ?
C00I C00P C00Z C015 0.3(6) . . . . ?
C00J C00B C00N C00R 0.4(6) . . . . ?
C00J C00B C00Y C016 -56.3(5) . . . . ?
C00K C00D C00Q C01H 1.1(6) . . . . ?
C00K C00M C00T O005 -179.0(4) . . . . ?
C00K C00M C00T C01H 0.9(6) . . . . ?
C00L C013 C018 C01F 110.0(4) . . . . ?
C00L C013 C019 O006 -72.3(5) . . . . ?
C00L C018 C01F C00V -89.2(5) . . . . ?
C00M C00T C01H C00Q -0.7(6) . . . . ?
C00N C00B C00J C00W -0.7(6) . . . . ?
C00N C00B C00Y C016 123.4(4) . . . . ?
C00O C00U C00V C01F -92.1(4) . . . . ?
C00O C00U C00X C00S 0.4(6) . . . . ?
C00P O009 C01E C00F -175.0(3) . . . . ?
C00P C00I C014 C010 1.3(6) . . . . ?
C00P C00Z C015 C010 -0.2(7) . . . . ?
C00Q C00D C00K C00M -0.9(6) . . . . ?
C00R C00G C00W C00J 0.0(6) . . . . ?
C00S C00C C00H C00O 2.0(6) . . . . ?
C00T O005 C017 C00E 175.2(3) . . . . ?
C00U C00V C01F C018 179.0(4) . . . . ?
C00V C00U C00X C00S -175.2(4) . . . . ?
C00W C00G C00R C00N -0.3(6) . . . . ?
C00X C00U C00V C01F 83.3(5) . . . . ?
C00Y C00B C00J C00W 179.0(4) . . . . ?
C00Y C00B C00N C00R -179.4(4) . . . . ?
C010 O007 C01Q C01A -163.6(3) . . . . ?
C011 C012 C016 C00Y -71.6(5) . . . . ?
C011 C012 C01A C01Q 106.2(4) . . . . ?
C011 C01A C01Q O007 -81.0(5) . . . . ?
C012 C011 C01A C01Q -111.2(4) . . . . ?
C012 C01A C01Q O007 -148.7(4) . . . . ?
C013 C00L C018 C01F -109.1(4) . . . . ?
C013 C018 C01F C00V -157.4(4) . . . . ?
C014 C00I C00P O009 178.7(4) . . . . ?
C014 C00I C00P C00Z -0.9(6) . . . . ?
C014 C010 C015 C00Z 0.7(6) . . . . ?
C015 C010 C014 C00I -1.2(6) . . . . ?
C016 C012 C01A C011 108.8(5) . . . . ?
C016 C012 C01A C01Q -145.0(4) . . . . ?
C017 O005 C00T C00M 1.1(6) . . . . ?
C017 O005 C00T C01H -178.8(4) . . . . ?
C017 C00E C01C C01L 178.8(4) . . . . ?
C017 C00E C01G C01N -178.7(4) . . . . ?
C018 C00L C013 C019 -110.1(4) . . . . ?
C018 C013 C019 O006 -140.9(4) . . . . ?
C019 O006 C00D C00K 4.5(6) . . . . ?
C019 O006 C00D C00Q -175.4(4) . . . . ?
C019 C013 C018 C00L 108.7(4) . . . . ?
C019 C013 C018 C01F -141.3(4) . . . . ?
C01A C011 C012 C016 -110.8(4) . . . . ?
C01A C012 C016 C00Y -140.2(4) . . . . ?
C01B C00F C01D C01M -0.1(6) . . . . ?
C01B C00F C01E O009 -113.6(4) . . . . ?
C01C C00E C017 O005 113.2(4) . . . . ?
C01C C00E C01G C01N 0.9(6) . . . . ?
C01D C00F C01B C01O 0.0(6) . . . . ?
C01D C00F C01E O009 66.9(5) . . . . ?
C01E O009 C00P C00I -0.9(6) . . . . ?
C01E O009 C00P C00Z 178.7(4) . . . . ?
C01E C00F C01B C01O -179.5(4) . . . . ?
C01E C00F C01D C01M 179.4(4) . . . . ?
C01G C00E C017 O005 -67.2(5) . . . . ?
C01G C00E C01C C01L -0.9(6) . . . . ?
C01J O004 C00C C00H 4.4(5) . . . . ?
C01J O004 C00C C00S -175.7(4) . . . . ?
C01L C01K C01N C01G 0.7(7) . . . . ?
C01M C01I C01O C01B -0.3(7) . . . . ?
C01N C01K C01L C01C -0.7(7) . . . . ?
C01O C01I C01M C01D 0.2(7) . . . . ?
C01P O003 C00G C00R -2.9(6) . . . . ?
C01P O003 C00G C00W 176.3(4) . . . . ?
C01Q O007 C010 C014 136.5(4) . . . . ?
C01Q O007 C010 C015 -44.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
