# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_812
_audit_block_doi                 10.5517/ccdc.csd.cc28l3bb
_database_code_depnum_ccdc_archive 'CCDC 2102771'
loop_
_audit_author_name
_audit_author_address
'Matija Gredicak'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-02-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H18 F3 N O2'
_chemical_formula_sum            'C29 H18 F3 N O2'
_chemical_formula_weight         469.44
_chemical_absolute_configuration R,S
_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'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.9864(2)
_cell_length_b                   12.9864(2)
_cell_length_c                   28.7740(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4852.64(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.181
_cell_measurement_theta_min      4.202
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.807
_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    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.552
_diffrn_reflns_theta_min         3.734
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3776
_reflns_number_total             4586
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1322 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²+0.6577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y)
;
_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
O001 O 0.1934(2) 0.7634(2) 0.30172(9) 0.0716(7) Uani 1 1 d . . . . .
O002 O 0.0693(2) 0.5935(2) 0.15676(8) 0.0753(8) Uani 1 1 d . . . . .
N003 N 0.1076(3) 0.6225(2) 0.23386(8) 0.0590(7) Uani 1 1 d . . . . .
H003 H 0.157738 0.664595 0.229374 0.071 Uiso 1 1 calc R U . . .
C004 C 0.1136(3) 0.7578(3) 0.32373(10) 0.0581(8) Uani 1 1 d . . . . .
C005 C 0.0737(3) 0.5906(3) 0.28028(10) 0.0569(8) Uani 1 1 d . . . . .
C006 C 0.0305(3) 0.6816(3) 0.30922(10) 0.0559(8) Uani 1 1 d . . . . .
H006 H 0.002292 0.652117 0.337860 0.067 Uiso 1 1 calc R U . . .
C007 C -0.0257(3) 0.5136(3) 0.22017(11) 0.0621(8) Uani 1 1 d . . . . .
C008 C -0.0128(3) 0.5168(3) 0.26786(11) 0.0592(8) Uani 1 1 d . . . . .
C009 C 0.0530(3) 0.5797(3) 0.19858(10) 0.0592(8) Uani 1 1 d . . . . .
C00A C -0.0559(3) 0.7423(3) 0.28643(11) 0.0601(8) Uani 1 1 d . . . . .
C00B C 0.0927(3) 0.8285(3) 0.36333(11) 0.0605(8) Uani 1 1 d . . . . .
C00C C 0.1591(3) 0.5319(3) 0.30578(11) 0.0608(8) Uani 1 1 d . . . . .
C00D C -0.0757(4) 0.4582(3) 0.29642(13) 0.0710(10) Uani 1 1 d . . . . .
H00D H -0.068155 0.459669 0.328552 0.085 Uiso 1 1 calc R U . . .
C00E C 0.0078(4) 0.8174(4) 0.39255(13) 0.0754(11) Uani 1 1 d . . . . .
H00E H -0.038374 0.763616 0.387898 0.090 Uiso 1 1 calc R U . . .
F00F F 0.4630(4) 0.3217(5) 0.3532(2) 0.187(2) Uani 1 1 d . . . . .
C00G C 0.3047(4) 0.4086(4) 0.35072(16) 0.0834(12) Uani 1 1 d . . . . .
C00H C -0.0360(4) 0.8142(3) 0.25213(15) 0.0759(10) Uani 1 1 d . . . . .
H00H H 0.030802 0.822648 0.241159 0.091 Uiso 1 1 calc R U . . .
C00I C 0.1705(4) 0.5336(4) 0.35391(13) 0.0843(13) Uani 1 1 d . . . . .
H00I H 0.128117 0.575917 0.371590 0.101 Uiso 1 1 calc R U . . .
C00J C -0.1558(4) 0.7308(4) 0.30207(15) 0.0771(11) Uani 1 1 d . . . . .
H00J H -0.170426 0.681947 0.324766 0.093 Uiso 1 1 calc R U . . .
C00K C -0.1502(4) 0.3974(4) 0.27544(16) 0.0809(12) Uani 1 1 d . . . . .
H00K H -0.192761 0.356851 0.293911 0.097 Uiso 1 1 calc R U . . .
C00L C -0.0999(4) 0.4549(4) 0.19966(14) 0.0794(12) Uani 1 1 d . . . . .
H00L H -0.108219 0.454463 0.167560 0.095 Uiso 1 1 calc R U . . .
C00M C 0.2254(4) 0.4689(4) 0.28108(14) 0.0791(11) Uani 1 1 d . . . . .
H00M H 0.221911 0.468337 0.248796 0.095 Uiso 1 1 calc R U . . .
C00N C 0.1605(4) 0.9088(4) 0.37060(16) 0.0814(12) Uani 1 1 d . . . . .
H00N H 0.217415 0.917072 0.351359 0.098 Uiso 1 1 calc R U . . .
C00O C 0.2962(4) 0.4072(5) 0.30306(17) 0.0931(14) Uani 1 1 d . . . . .
H00O H 0.338608 0.364253 0.285640 0.112 Uiso 1 1 calc R U . . .
C00Q C -0.1626(4) 0.3957(4) 0.22826(17) 0.0896(13) Uani 1 1 d . . . . .
H00Q H -0.213524 0.354542 0.215174 0.108 Uiso 1 1 calc R U . . .
F00R F 0.3401(5) 0.2426(5) 0.3774(3) 0.213(3) Uani 1 1 d . . . . .
C00S C -0.2338(4) 0.7907(5) 0.28449(19) 0.0987(16) Uani 1 1 d . . . . .
H00S H -0.300527 0.782797 0.295682 0.118 Uiso 1 1 calc R U . . .
C00T C 0.2434(4) 0.4738(5) 0.37585(16) 0.0943(15) Uani 1 1 d . . . . .
H00T H 0.251056 0.477741 0.407938 0.113 Uiso 1 1 calc R U . . .
C00U C 0.3766(5) 0.3374(6) 0.3750(3) 0.116(2) Uani 1 1 d . . . . .
C00V C 0.0594(6) 0.9656(5) 0.43542(19) 0.115(2) Uani 1 1 d . . . . .
H00V H 0.048302 1.011902 0.459588 0.137 Uiso 1 1 calc R U . . .
C00W C -0.0077(5) 0.8862(5) 0.42835(16) 0.0976(16) Uani 1 1 d . . . . .
H00W H -0.064312 0.878453 0.447846 0.117 Uiso 1 1 calc R U . . .
C00X C -0.1155(5) 0.8742(4) 0.23385(19) 0.0979(15) Uani 1 1 d . . . . .
C00Y C 0.1430(5) 0.9771(5) 0.4068(2) 0.114(2) Uani 1 1 d . . . . .
H00Y H 0.188597 1.031223 0.411794 0.137 Uiso 1 1 calc R U . . .
C00Z C -0.2140(5) 0.8619(5) 0.2506(2) 0.1038(17) Uani 1 1 d . . . . .
F1 F 0.3956(6) 0.3589(6) 0.4166(2) 0.249(4) Uani 1 1 d . . . . .


_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
O001 C004 1.216(4) . ?
O002 C009 1.235(4) . ?
N003 H003 0.8600 . ?
N003 C005 1.466(4) . ?
N003 C009 1.358(5) . ?
C004 C006 1.522(5) . ?
C004 C00B 1.488(5) . ?
C005 C006 1.550(5) . ?
C005 C008 1.519(5) . ?
C005 C00C 1.533(5) . ?
C006 H006 0.9800 . ?
C006 C00A 1.520(5) . ?
C007 C008 1.383(5) . ?
C007 C009 1.472(5) . ?
C007 C00L 1.363(6) . ?
C008 C00D 1.386(5) . ?
C00A C00H 1.383(5) . ?
C00A C00J 1.381(6) . ?
C00B C00E 1.394(6) . ?
C00B C00N 1.381(6) . ?
C00C C00I 1.393(5) . ?
C00C C00M 1.384(6) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.388(6) . ?
C00E H00E 0.9300 . ?
C00E C00W 1.378(6) . ?
F00F C00U 1.302(8) . ?
C00G C00O 1.376(7) . ?
C00G C00T 1.368(8) . ?
C00G C00U 1.489(8) . ?
C00H H00H 0.9300 . ?
C00H C00X 1.396(7) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.377(7) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.374(7) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.367(6) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.390(7) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.374(7) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.387(7) . ?
C00O H00O 0.9300 . ?
C00Q H00Q 0.9300 . ?
F00R C00U 1.320(10) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.367(8) . ?
C00T H00T 0.9300 . ?
C00U F1 1.253(8) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.366(10) . ?
C00V C00Y 1.371(10) . ?
C00W H00W 0.9300 . ?
C00X C00Z 1.377(9) . ?
C00Y H00Y 0.9300 . ?

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
C005 N003 H003 122.9 . . ?
C009 N003 H003 122.9 . . ?
C009 N003 C005 114.1(3) . . ?
O001 C004 C006 120.0(3) . . ?
O001 C004 C00B 121.1(3) . . ?
C00B C004 C006 118.8(3) . . ?
N003 C005 C006 112.5(3) . . ?
N003 C005 C008 100.7(3) . . ?
N003 C005 C00C 111.0(3) . . ?
C008 C005 C006 109.9(3) . . ?
C008 C005 C00C 109.4(3) . . ?
C00C C005 C006 112.6(3) . . ?
C004 C006 C005 112.7(3) . . ?
C004 C006 H006 106.8 . . ?
C005 C006 H006 106.8 . . ?
C00A C006 C004 107.8(3) . . ?
C00A C006 C005 115.5(3) . . ?
C00A C006 H006 106.8 . . ?
C008 C007 C009 108.5(3) . . ?
C00L C007 C008 122.2(3) . . ?
C00L C007 C009 129.3(3) . . ?
C007 C008 C005 110.0(3) . . ?
C007 C008 C00D 120.0(3) . . ?
C00D C008 C005 130.0(3) . . ?
O002 C009 N003 125.4(3) . . ?
O002 C009 C007 128.0(3) . . ?
N003 C009 C007 106.6(3) . . ?
C00H C00A C006 121.3(4) . . ?
C00J C00A C006 119.8(3) . . ?
C00J C00A C00H 118.7(4) . . ?
C00E C00B C004 122.8(4) . . ?
C00N C00B C004 117.7(4) . . ?
C00N C00B C00E 119.4(4) . . ?
C00I C00C C005 123.0(3) . . ?
C00M C00C C005 119.9(3) . . ?
C00M C00C C00I 117.0(4) . . ?
C008 C00D H00D 121.1 . . ?
C008 C00D C00K 117.8(3) . . ?
C00K C00D H00D 121.1 . . ?
C00B C00E H00E 120.0 . . ?
C00W C00E C00B 119.9(5) . . ?
C00W C00E H00E 120.0 . . ?
C00O C00G C00U 120.7(5) . . ?
C00T C00G C00O 119.2(4) . . ?
C00T C00G C00U 120.0(5) . . ?
C00A C00H H00H 119.7 . . ?
C00A C00H C00X 120.5(5) . . ?
C00X C00H H00H 119.7 . . ?
C00C C00I H00I 119.3 . . ?
C00T C00I C00C 121.4(4) . . ?
C00T C00I H00I 119.3 . . ?
C00A C00J H00J 119.6 . . ?
C00S C00J C00A 120.8(4) . . ?
C00S C00J H00J 119.6 . . ?
C00D C00K H00K 119.2 . . ?
C00Q C00K C00D 121.5(4) . . ?
C00Q C00K H00K 119.2 . . ?
C007 C00L H00L 121.1 . . ?
C007 C00L C00Q 117.9(4) . . ?
C00Q C00L H00L 121.1 . . ?
C00C C00M H00M 119.2 . . ?
C00O C00M C00C 121.7(4) . . ?
C00O C00M H00M 119.2 . . ?
C00B C00N H00N 120.2 . . ?
C00B C00N C00Y 119.5(5) . . ?
C00Y C00N H00N 120.2 . . ?
C00G C00O H00O 119.9 . . ?
C00M C00O C00G 120.3(5) . . ?
C00M C00O H00O 119.9 . . ?
C00K C00Q C00L 120.7(4) . . ?
C00K C00Q H00Q 119.7 . . ?
C00L C00Q H00Q 119.7 . . ?
C00J C00S H00S 119.8 . . ?
C00Z C00S C00J 120.4(5) . . ?
C00Z C00S H00S 119.8 . . ?
C00G C00T C00I 120.4(4) . . ?
C00G C00T H00T 119.8 . . ?
C00I C00T H00T 119.8 . . ?
F00F C00U C00G 114.2(6) . . ?
F00F C00U F00R 100.9(7) . . ?
F00R C00U C00G 112.2(6) . . ?
F1 C00U F00F 109.1(7) . . ?
F1 C00U C00G 115.7(7) . . ?
F1 C00U F00R 103.2(7) . . ?
C00W C00V H00V 120.1 . . ?
C00W C00V C00Y 119.9(5) . . ?
C00Y C00V H00V 120.1 . . ?
C00E C00W H00W 119.7 . . ?
C00V C00W C00E 120.5(5) . . ?
C00V C00W H00W 119.7 . . ?
C00Z C00X C00H 119.4(5) . . ?
C00N C00Y H00Y 119.6 . . ?
C00V C00Y C00N 120.7(6) . . ?
C00V C00Y H00Y 119.6 . . ?
C00S C00Z C00X 120.2(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
O001 C004 C006 C005 23.1(4) . . . . ?
O001 C004 C006 C00A -105.5(4) . . . . ?
O001 C004 C00B C00E -172.7(4) . . . . ?
O001 C004 C00B C00N 8.0(6) . . . . ?
N003 C005 C006 C004 -69.8(4) . . . . ?
N003 C005 C006 C00A 54.7(4) . . . . ?
N003 C005 C008 C007 -2.3(4) . . . . ?
N003 C005 C008 C00D 178.6(4) . . . . ?
N003 C005 C00C C00I 149.4(4) . . . . ?
N003 C005 C00C C00M -34.5(5) . . . . ?
C004 C006 C00A C00H 49.0(4) . . . . ?
C004 C006 C00A C00J -126.8(4) . . . . ?
C004 C00B C00E C00W -179.4(4) . . . . ?
C004 C00B C00N C00Y 179.3(5) . . . . ?
C005 N003 C009 O002 -178.3(4) . . . . ?
C005 N003 C009 C007 0.4(4) . . . . ?
C005 C006 C00A C00H -78.1(5) . . . . ?
C005 C006 C00A C00J 106.2(4) . . . . ?
C005 C008 C00D C00K 179.3(4) . . . . ?
C005 C00C C00I C00T 175.1(5) . . . . ?
C005 C00C C00M C00O -173.5(5) . . . . ?
C006 C004 C00B C00E 10.7(5) . . . . ?
C006 C004 C00B C00N -168.6(4) . . . . ?
C006 C005 C008 C007 116.6(3) . . . . ?
C006 C005 C008 C00D -62.5(5) . . . . ?
C006 C005 C00C C00I 22.2(5) . . . . ?
C006 C005 C00C C00M -161.6(4) . . . . ?
C006 C00A C00H C00X -175.6(4) . . . . ?
C006 C00A C00J C00S 174.8(4) . . . . ?
C007 C008 C00D C00K 0.2(6) . . . . ?
C007 C00L C00Q C00K 0.5(8) . . . . ?
C008 C005 C006 C004 178.9(3) . . . . ?
C008 C005 C006 C00A -56.7(4) . . . . ?
C008 C005 C00C C00I -100.3(5) . . . . ?
C008 C005 C00C C00M 75.8(4) . . . . ?
C008 C007 C009 O002 176.7(4) . . . . ?
C008 C007 C009 N003 -1.9(4) . . . . ?
C008 C007 C00L C00Q -1.0(7) . . . . ?
C008 C00D C00K C00Q -0.8(8) . . . . ?
C009 N003 C005 C006 -115.9(3) . . . . ?
C009 N003 C005 C008 1.1(4) . . . . ?
C009 N003 C005 C00C 116.9(3) . . . . ?
C009 C007 C008 C005 2.7(4) . . . . ?
C009 C007 C008 C00D -178.1(3) . . . . ?
C009 C007 C00L C00Q 177.5(5) . . . . ?
C00A C00H C00X C00Z 0.7(8) . . . . ?
C00A C00J C00S C00Z 0.9(8) . . . . ?
C00B C004 C006 C005 -160.4(3) . . . . ?
C00B C004 C006 C00A 71.0(4) . . . . ?
C00B C00E C00W C00V 0.2(8) . . . . ?
C00B C00N C00Y C00V 0.0(10) . . . . ?
C00C C005 C006 C004 56.6(4) . . . . ?
C00C C005 C006 C00A -178.9(3) . . . . ?
C00C C005 C008 C007 -119.3(3) . . . . ?
C00C C005 C008 C00D 61.6(5) . . . . ?
C00C C00I C00T C00G -1.9(9) . . . . ?
C00C C00M C00O C00G -1.7(9) . . . . ?
C00D C00K C00Q C00L 0.4(9) . . . . ?
C00E C00B C00N C00Y 0.0(8) . . . . ?
C00H C00A C00J C00S -1.0(7) . . . . ?
C00H C00X C00Z C00S -0.8(9) . . . . ?
C00I C00C C00M C00O 2.9(7) . . . . ?
C00J C00A C00H C00X 0.2(7) . . . . ?
C00J C00S C00Z C00X 0.0(9) . . . . ?
C00L C007 C008 C005 -178.5(4) . . . . ?
C00L C007 C008 C00D 0.7(6) . . . . ?
C00L C007 C009 O002 -1.9(7) . . . . ?
C00L C007 C009 N003 179.4(4) . . . . ?
C00M C00C C00I C00T -1.1(8) . . . . ?
C00N C00B C00E C00W -0.1(7) . . . . ?
C00O C00G C00T C00I 3.2(9) . . . . ?
C00O C00G C00U F00F 37.3(10) . . . . ?
C00O C00G C00U F00R -76.7(8) . . . . ?
C00O C00G C00U F1 165.2(8) . . . . ?
C00T C00G C00O C00M -1.4(9) . . . . ?
C00T C00G C00U F00F -145.1(7) . . . . ?
C00T C00G C00U F00R 100.9(8) . . . . ?
C00T C00G C00U F1 -17.2(10) . . . . ?
C00U C00G C00O C00M 176.2(6) . . . . ?
C00U C00G C00T C00I -174.4(6) . . . . ?
C00W C00V C00Y C00N 0.1(11) . . . . ?
C00Y C00V C00W C00E -0.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
