# Electronic Supplementary Material (ESI) for ChemComm.
# 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_y_cu_45
_database_code_depnum_ccdc_archive 'CCDC 2173554'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Y-CU-45
_chemical_name_systematic        ?
_chemical_formula_moiety         'C360 H96 F128.001 O412.8 Y96'
_chemical_formula_sum            'C360 H96 F128 O412.80 Y96'
_chemical_formula_weight         21992.52
_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 0.0010 0.0012 '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 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0047 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.9030 2.8530 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   36.079(4)
_cell_length_b                   36.079(4)
_cell_length_c                   36.079(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     46964(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1173
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.618
_cell_measurement_theta_min      1.633
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10454
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            158966
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         22.618
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_source                   'undulator raditaion'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2004
_reflns_number_total             2242
_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       ?
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+69.5387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O3(0.15) C4(0.25) C5(0.125)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_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
Y1 Y 0.47483(2) 0.69951(2) 0.69951(2) 0.03910(18) Uani 1 2 d S T P . .
F1 F 0.53319(6) 0.71681(6) 0.71681(6) 0.0420(8) Uani 1 6 d S T P . .
F2 F 0.44132(6) 0.73711(4) 0.73711(4) 0.0425(5) Uani 1 2 d S T P . .
O1 O 0.50465(5) 0.70153(5) 0.64401(5) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.42620(7) 0.66052(7) 0.71826(9) 0.0809(8) Uani 1 1 d . . . . .
C1 C 0.53269(7) 0.71731(7) 0.63074(10) 0.0421(8) Uani 1 2 d S T P . .
C2 C 0.54945(7) 0.70055(7) 0.59648(10) 0.0418(8) Uani 1 2 d S T P . .
C3 C 0.53389(10) 0.66902(7) 0.58098(7) 0.0422(8) Uani 1 2 d S T P . .
H3 H 0.512595 0.658067 0.591933 0.051 Uiso 1 2 calc R U P . .
O3 O 0.4433(3) 0.65242(19) 0.65242(19) 0.059(2) Uani 0.3 2 d S T P . .
C4 C 0.40831(19) 0.65831(19) 0.750000 0.077(3) Uani 0.5 2 d S T P . .
C5 C 0.3787(4) 0.6287(4) 0.750000 0.112(8) Uani 0.25 2 d S TU P . .


_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
Y1 Y1 3.8605(7) 55_564 ?
Y1 Y1 3.8605(7) 34_645 ?
Y1 Y1 3.8657(7) 175_557 ?
Y1 F1 2.2831(8) . ?
Y1 F2 2.268(2) . ?
Y1 F2 2.3480(12) 175_557 ?
Y1 F2 2.3480(12) 106_576 ?
Y1 O1 2.2743(17) . ?
Y1 O1 2.2743(17) 115 ?
Y1 O2 2.348(2) . ?
Y1 O2 2.348(2) 115 ?
Y1 O3 2.659(9) . ?
O1 C1 1.256(2) . ?
O2 C4 1.317(5) . ?
C1 C2 1.503(5) . ?
C2 C3 1.386(2) 78_456 ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.51(2) . ?

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
Y1 Y1 Y1 90.001(1) 55_564 175_557 ?
Y1 Y1 Y1 60.046(5) 34_645 175_557 ?
Y1 Y1 Y1 60.000(1) 34_645 55_564 ?
F1 Y1 Y1 84.01(7) . 175_557 ?
F1 Y1 Y1 32.28(3) . 34_645 ?
F1 Y1 Y1 32.28(3) . 55_564 ?
F1 Y1 F2 66.06(6) . 106_576 ?
F1 Y1 F2 66.06(6) . 175_557 ?
F1 Y1 O2 140.72(7) . 115 ?
F1 Y1 O2 140.72(7) . . ?
F1 Y1 O3 138.1(2) . . ?
F2 Y1 Y1 33.78(2) . 175_557 ?
F2 Y1 Y1 34.71(4) 106_576 55_564 ?
F2 Y1 Y1 87.36(5) . 55_564 ?
F2 Y1 Y1 32.47(5) 175_557 175_557 ?
F2 Y1 Y1 34.71(4) 175_557 34_645 ?
F2 Y1 Y1 86.16(5) 106_576 175_557 ?
F2 Y1 Y1 87.36(5) . 34_645 ?
F2 Y1 Y1 87.45(5) 106_576 34_645 ?
F2 Y1 Y1 87.45(5) 175_557 55_564 ?
F2 Y1 F1 99.47(10) . . ?
F2 Y1 F2 65.99(6) . 106_576 ?
F2 Y1 F2 102.09(10) 106_576 175_557 ?
F2 Y1 F2 65.99(6) . 175_557 ?
F2 Y1 O1 139.44(5) . . ?
F2 Y1 O1 139.44(5) . 115 ?
F2 Y1 O2 139.51(8) 175_557 115 ?
F2 Y1 O2 77.74(8) . 115 ?
F2 Y1 O2 139.51(8) 106_576 . ?
F2 Y1 O2 77.58(9) 175_557 . ?
F2 Y1 O2 77.58(8) 106_576 115 ?
F2 Y1 O2 77.74(8) . . ?
F2 Y1 O3 122.4(2) . . ?
F2 Y1 O3 128.52(6) 106_576 . ?
F2 Y1 O3 128.52(6) 175_557 . ?
O1 Y1 Y1 106.74(5) 115 55_564 ?
O1 Y1 Y1 106.84(5) 115 175_557 ?
O1 Y1 Y1 69.07(5) 115 34_645 ?
O1 Y1 Y1 69.07(5) . 55_564 ?
O1 Y1 Y1 159.07(5) . 175_557 ?
O1 Y1 Y1 106.74(5) . 34_645 ?
O1 Y1 F1 78.21(8) 115 . ?
O1 Y1 F1 78.21(8) . . ?
O1 Y1 F2 140.56(7) 115 106_576 ?
O1 Y1 F2 76.63(7) . 106_576 ?
O1 Y1 F2 140.57(7) . 175_557 ?
O1 Y1 F2 76.63(7) 115 175_557 ?
O1 Y1 O1 80.37(9) 115 . ?
O1 Y1 O2 79.45(8) 115 . ?
O1 Y1 O2 128.78(9) . . ?
O1 Y1 O2 79.44(8) . 115 ?
O1 Y1 O2 128.78(9) 115 115 ?
O1 Y1 O3 70.15(18) . . ?
O1 Y1 O3 70.15(18) 115 . ?
O2 Y1 Y1 108.94(7) . 34_645 ?
O2 Y1 Y1 72.15(7) . 175_557 ?
O2 Y1 Y1 162.15(7) . 55_564 ?
O2 Y1 Y1 108.94(7) 115 55_564 ?
O2 Y1 Y1 108.65(7) 115 175_557 ?
O2 Y1 Y1 162.15(8) 115 34_645 ?
O2 Y1 O2 77.70(13) 115 . ?
O2 Y1 O3 58.76(17) . . ?
O2 Y1 O3 58.76(17) 115 . ?
O3 Y1 Y1 138.99(15) . 34_645 ?
O3 Y1 Y1 138.99(15) . 55_564 ?
O3 Y1 Y1 130.70(18) . 175_557 ?
Y1 F1 Y1 115.44(6) . 55_564 ?
Y1 F1 Y1 115.44(6) 34_645 55_564 ?
Y1 F1 Y1 115.44(6) . 34_645 ?
Y1 F2 Y1 113.75(6) . 175_557 ?
Y1 F2 Y1 113.75(6) . 106_576 ?
Y1 F2 Y1 110.59(8) 106_576 175_557 ?
C1 O1 Y1 137.00(19) . . ?
C4 O2 Y1 130.8(4) . . ?
O1 C1 O1 125.8(3) 133_765 . ?
O1 C1 C2 117.08(16) . . ?
O1 C1 C2 117.08(16) 133_765 . ?
C3 C2 C1 119.92(17) 78_456 . ?
C3 C2 C1 119.92(17) . . ?
C3 C2 C3 120.1(3) 78_456 . ?
C2 C3 C2 119.8(3) . 60_564 ?
C2 C3 H3 120.1 . . ?
C2 C3 H3 120.1 60_564 . ?
O2 C4 O2 134.2(8) 13_456 . ?
O2 C4 C5 112.9(4) . . ?
O2 C4 C5 112.9(4) 13_456 . ?

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
Y1 O1 C1 O1 -18.9(6) . . . 133_765 ?
Y1 O1 C1 C2 159.4(2) . . . . ?
Y1 O2 C4 O2 0.29(13) . . . 13_456 ?
Y1 O2 C4 C5 -179.71(13) . . . . ?
O1 C1 C2 C3 0.0(5) 133_765 . . 78_456 ?
O1 C1 C2 C3 0.0(5) . . . . ?
O1 C1 C2 C3 -178.5(4) . . . 78_456 ?
O1 C1 C2 C3 178.4(4) 133_765 . . . ?
C1 C2 C3 C2 -179.8(3) . . . 60_564 ?
C3 C2 C3 C2 -1.3(8) 78_456 . . 60_564 ?

_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 -0.822 -0.841 -0.409 30933.1 7191.7 ?
2 0.125 0.125 0.625 86.2 0.0 ?
3 0.125 0.625 0.125 86.2 0.0 ?
4 0.375 0.375 0.375 86.2 0.0 ?
5 0.375 0.875 0.875 86.2 0.0 ?
6 0.625 0.125 0.125 86.2 0.0 ?
7 0.625 0.625 0.625 86.2 0.0 ?
8 0.875 0.375 0.875 86.2 0.0 ?
9 0.875 0.875 0.375 86.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method MiTEGen
_olex2_submission_special_instructions 'No special instructions were received'
