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

data_lyn-1
_database_code_depnum_ccdc_archive 'CCDC 2321837'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H28 F3 N O2'
_chemical_formula_sum            'C32 H28 F3 N O2'
_chemical_formula_weight         515.55
_chemical_absolute_configuration rm
_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           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'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                   16.52160(10)
_cell_length_b                   16.52160(10)
_cell_length_c                   20.1532(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5501.08(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17852
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.4210
_cell_measurement_theta_min      3.4280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60788
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3351
_reflns_number_total             4940
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.049
_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)+(0.1090P)²+0.4620P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.6712(4) -0.2211(4) 0.0516(6) 0.321(6) Uani 1 1 d . . . . .
F2 F 0.5932(4) -0.1364(5) 0.0722(4) 0.255(3) Uani 1 1 d . . . . .
F3 F 0.6217(5) -0.1529(6) -0.0210(4) 0.298(5) Uani 1 1 d . . . . .
O1 O 0.9843(5) -0.0686(2) 0.1607(3) 0.185(3) Uani 1 1 d . . . . .
O2 O 0.8219(2) 0.1814(3) 0.1578(2) 0.1394(13) Uani 1 1 d . . . . .
N1 N 0.9181(3) 0.0630(2) 0.06027(17) 0.1124(12) Uani 1 1 d . . . . .
H1 H 0.9356 0.0837 0.0238 0.135 Uiso 1 1 calc R . . . .
C1 C 0.6560(6) -0.1492(5) 0.0354(5) 0.159(3) Uani 1 1 d . . . . .
C2 C 0.7213(4) -0.0936(3) 0.0418(3) 0.1170(16) Uani 1 1 d . . . . .
C3 C 0.7394(5) -0.0588(4) 0.1016(3) 0.152(3) Uani 1 1 d . . . . .
H3 H 0.7077 -0.0716 0.1383 0.182 Uiso 1 1 calc R . . . .
C4 C 0.8020(5) -0.0063(4) 0.1093(3) 0.150(2) Uani 1 1 d . . . . .
H4 H 0.8106 0.0178 0.1504 0.179 Uiso 1 1 calc R . . . .
C5 C 0.8533(3) 0.0119(3) 0.0565(2) 0.1051(14) Uani 1 1 d . . . . .
C6 C 0.8333(4) -0.0228(4) -0.0026(3) 0.1307(18) Uani 1 1 d . . . . .
H6 H 0.8647 -0.0110 -0.0397 0.157 Uiso 1 1 calc R . . . .
C7 C 0.7697(4) -0.0737(5) -0.0098(3) 0.148(2) Uani 1 1 d . . . . .
H7 H 0.7590 -0.0955 -0.0514 0.178 Uiso 1 1 calc R . . . .
C8 C 0.9604(3) 0.0856(2) 0.1222(2) 0.1033(14) Uani 1 1 d . . . . .
H8 H 0.9306 0.0624 0.1597 0.124 Uiso 1 1 calc R . . . .
C9 C 0.9624(3) 0.1776(2) 0.13058(18) 0.0894(11) Uani 1 1 d . . . . .
C10 C 1.0232(3) 0.2141(3) 0.0802(2) 0.0971(12) Uani 1 1 d . . . . .
H10A H 1.0041 0.2033 0.0356 0.117 Uiso 1 1 calc R . . . .
H10B H 1.0248 0.2724 0.0861 0.117 Uiso 1 1 calc R . . . .
C11 C 1.1074(3) 0.1810(3) 0.0875(2) 0.1113(14) Uani 1 1 d . . . . .
H11A H 1.1368 0.1913 0.0467 0.134 Uiso 1 1 calc R . . . .
H11B H 1.1346 0.2104 0.1226 0.134 Uiso 1 1 calc R . . . .
C12 C 1.1124(4) 0.0932(4) 0.1025(2) 0.1132(15) Uani 1 1 d . . . . .
C13 C 1.1890(4) 0.0547(5) 0.1012(3) 0.146(2) Uani 1 1 d . . . . .
H13 H 1.2349 0.0830 0.0879 0.175 Uiso 1 1 calc R . . . .
C14 C 1.1943(7) -0.0248(6) 0.1200(4) 0.176(4) Uani 1 1 d . . . . .
H14 H 1.2450 -0.0492 0.1194 0.211 Uiso 1 1 calc R . . . .
C15 C 1.1301(8) -0.0698(5) 0.1394(4) 0.178(4) Uani 1 1 d . . . . .
H15 H 1.1363 -0.1238 0.1514 0.213 Uiso 1 1 calc R . . . .
C16 C 1.0539(6) -0.0322(4) 0.1409(3) 0.150(3) Uani 1 1 d . . . . .
C17 C 1.0464(5) 0.0493(3) 0.1218(2) 0.1159(18) Uani 1 1 d . . . . .
C18 C 0.9881(8) -0.1482(4) 0.1883(5) 0.235(6) Uani 1 1 d . . . . .
H18A H 1.0040 -0.1859 0.1545 0.353 Uiso 1 1 calc GR . . . .
H18B H 0.9358 -0.1630 0.2051 0.353 Uiso 1 1 calc GR . . . .
H18C H 1.0269 -0.1491 0.2237 0.353 Uiso 1 1 calc GR . . . .
C19 C 0.8742(3) 0.2056(3) 0.1200(2) 0.1076(13) Uani 1 1 d . . . . .
C20 C 0.8514(4) 0.2603(4) 0.0619(3) 0.1305(19) Uani 1 1 d . . . . .
C21 C 0.8013(5) 0.2271(7) 0.0131(4) 0.188(3) Uani 1 1 d . . . . .
H21 H 0.7812 0.1748 0.0172 0.225 Uiso 1 1 calc R . . . .
C22 C 0.7815(9) 0.2772(12) -0.0444(6) 0.239(7) Uani 1 1 d . . . . .
H22 H 0.7532 0.2595 -0.0816 0.287 Uiso 1 1 calc R . . . .
C23 C 0.8113(10) 0.3554(13) -0.0352(11) 0.255(9) Uani 1 1 d . . . . .
H23 H 0.7961 0.3902 -0.0693 0.306 Uiso 1 1 calc R . . . .
C24 C 0.8558(8) 0.3921(11) 0.0102(11) 0.268(10) Uani 1 1 d . . . . .
H24 H 0.8710 0.4463 0.0089 0.322 Uiso 1 1 calc R . . . .
C25 C 0.8765(5) 0.3380(5) 0.0600(6) 0.195(4) Uani 1 1 d . . . . .
H25 H 0.9097 0.3564 0.0941 0.234 Uiso 1 1 calc R . . . .
C26 C 0.9876(3) 0.1962(2) 0.20279(18) 0.0964(12) Uani 1 1 d . . . . .
H26A H 0.9489 0.1707 0.2324 0.116 Uiso 1 1 calc R . . . .
H26B H 1.0399 0.1714 0.2110 0.116 Uiso 1 1 calc R . . . .
C27 C 0.9931(3) 0.2846(3) 0.2204(2) 0.1025(13) Uani 1 1 d . . . . .
C28 C 0.9268(5) 0.3242(4) 0.2443(5) 0.184(4) Uani 1 1 d . . . . .
H28 H 0.8776 0.2971 0.2478 0.221 Uiso 1 1 calc R . . . .
C29 C 0.9324(8) 0.4032(7) 0.2633(8) 0.267(7) Uani 1 1 d . . . . .
H29 H 0.8877 0.4290 0.2818 0.320 Uiso 1 1 calc R . . . .
C30 C 1.0028(10) 0.4446(5) 0.2553(8) 0.269(8) Uani 1 1 d . . . . .
H30 H 1.0045 0.4995 0.2651 0.322 Uiso 1 1 calc R . . . .
C31 C 1.0688(6) 0.4080(5) 0.2337(5) 0.197(4) Uani 1 1 d . . . . .
H31 H 1.1177 0.4357 0.2306 0.237 Uiso 1 1 calc R . . . .
C32 C 1.0636(4) 0.3267(3) 0.2155(3) 0.1281(18) Uani 1 1 d . . . . .
H32 H 1.1096 0.3005 0.1997 0.154 Uiso 1 1 calc R . . . .


_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 1.257(10) . ?
F2 C1 1.292(10) . ?
F3 C1 1.270(10) . ?
O1 C16 1.358(11) . ?
O1 C18 1.428(8) . ?
O2 C19 1.218(6) . ?
N1 C5 1.366(6) . ?
N1 C8 1.479(5) . ?
C1 C2 1.423(9) . ?
C2 C3 1.369(8) . ?
C2 C7 1.352(8) . ?
C3 C4 1.359(8) . ?
C4 C5 1.393(8) . ?
C5 C6 1.363(7) . ?
C6 C7 1.352(9) . ?
C8 C9 1.530(6) . ?
C8 C17 1.543(9) . ?
C9 C10 1.549(6) . ?
C9 C19 1.544(7) . ?
C9 C26 1.544(6) . ?
C10 C11 1.503(7) . ?
C11 C12 1.483(8) . ?
C12 C13 1.417(8) . ?
C12 C17 1.366(8) . ?
C13 C14 1.370(13) . ?
C14 C15 1.353(14) . ?
C15 C16 1.404(12) . ?
C16 C17 1.406(8) . ?
C19 C20 1.526(8) . ?
C20 C21 1.398(11) . ?
C20 C25 1.350(11) . ?
C21 C22 1.462(16) . ?
C22 C23 1.40(2) . ?
C23 C24 1.32(3) . ?
C24 C25 1.388(15) . ?
C26 C27 1.507(6) . ?
C27 C28 1.364(8) . ?
C27 C32 1.359(7) . ?
C28 C29 1.364(12) . ?
C29 C30 1.358(16) . ?
C30 C31 1.322(14) . ?
C31 C32 1.395(9) . ?

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
C16 O1 C18 119.0(8) . . ?
C5 N1 C8 124.9(4) . . ?
F1 C1 F2 99.6(9) . . ?
F1 C1 F3 106.1(9) . . ?
F1 C1 C2 115.7(8) . . ?
F2 C1 C2 116.7(8) . . ?
F3 C1 F2 99.4(9) . . ?
F3 C1 C2 116.7(8) . . ?
C3 C2 C1 121.1(7) . . ?
C7 C2 C1 122.5(7) . . ?
C7 C2 C3 116.4(5) . . ?
C4 C3 C2 122.4(6) . . ?
C3 C4 C5 120.9(5) . . ?
N1 C5 C4 124.6(4) . . ?
C6 C5 N1 119.9(5) . . ?
C6 C5 C4 115.4(5) . . ?
C7 C6 C5 122.9(6) . . ?
C6 C7 C2 122.0(5) . . ?
N1 C8 C9 110.7(3) . . ?
N1 C8 C17 109.4(4) . . ?
C9 C8 C17 111.5(4) . . ?
C8 C9 C10 109.2(4) . . ?
C8 C9 C19 105.2(4) . . ?
C8 C9 C26 107.8(3) . . ?
C19 C9 C10 113.9(3) . . ?
C26 C9 C10 111.4(4) . . ?
C26 C9 C19 108.9(4) . . ?
C11 C10 C9 113.3(4) . . ?
C12 C11 C10 115.3(5) . . ?
C13 C12 C11 118.9(7) . . ?
C17 C12 C11 122.3(5) . . ?
C17 C12 C13 118.6(6) . . ?
C14 C13 C12 118.9(9) . . ?
C15 C14 C13 123.8(9) . . ?
C14 C15 C16 117.8(8) . . ?
O1 C16 C15 124.8(7) . . ?
O1 C16 C17 115.4(8) . . ?
C15 C16 C17 119.8(9) . . ?
C12 C17 C8 122.0(4) . . ?
C12 C17 C16 121.1(7) . . ?
C16 C17 C8 116.9(7) . . ?
O2 C19 C9 119.0(4) . . ?
O2 C19 C20 119.9(5) . . ?
C20 C19 C9 121.0(4) . . ?
C21 C20 C19 117.0(7) . . ?
C25 C20 C19 120.6(7) . . ?
C25 C20 C21 122.3(8) . . ?
C20 C21 C22 118.0(12) . . ?
C23 C22 C21 109.8(13) . . ?
C24 C23 C22 135.5(17) . . ?
C23 C24 C25 110.1(16) . . ?
C20 C25 C24 123.9(13) . . ?
C27 C26 C9 115.5(3) . . ?
C28 C27 C26 119.9(5) . . ?
C32 C27 C26 122.1(4) . . ?
C32 C27 C28 118.0(5) . . ?
C29 C28 C27 120.2(8) . . ?
C30 C29 C28 120.4(8) . . ?
C31 C30 C29 121.1(8) . . ?
C30 C31 C32 118.4(8) . . ?
C27 C32 C31 121.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20231107_lyn
_database_code_depnum_ccdc_archive 'CCDC 2321838'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5-ac6-012
(compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 O'
_chemical_formula_sum            'C26 H24 O'
_chemical_formula_weight         352.45
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.7125(3)
_cell_length_b                   7.21700(10)
_cell_length_c                   22.9642(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3764.20(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20386
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.0370
_cell_measurement_theta_min      3.8820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.307
_diffrn_reflns_theta_min         3.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  83.00   0.50    0.50    --    0.00  64.00  22.61   98
  2  ω    -24.00  28.00   0.50    0.50    --    0.00  64.00  22.61  104
  3  ω    -22.00  80.00   0.50    0.50    --    0.00  56.00 117.19  204
  4  ω    -28.00  15.00   0.50    0.50    --    0.00 -82.00  60.00   86
  5  ω    -30.00  -5.00   0.50    0.50    --    0.00 -82.00  30.00   50
  6  ω     34.00 122.00   0.50    1.00    --   95.20 -82.00 -60.00  176
  7  ω     10.00  41.00   0.50    1.00    --   95.20 -82.00 150.00   62
  8  ω     87.00 126.00   0.50    1.00    --   95.20 -82.00  90.00   78
  9  ω      7.00 112.00   0.50    1.00    --   95.20 -61.00 -60.00  210
 10  ω     89.00 185.00   0.50    1.00    --   95.20  61.00 -90.00  192
 11  ω     76.00 102.00   0.50    1.00    --   95.20 -82.00-150.00   52
 12  ω     61.00 100.00   0.50    1.00    --   95.20 -82.00 150.00   78
 13  ω      6.00 112.00   0.50    1.00    --   95.20 -30.00-180.00  212
 14  ω     65.00 127.00   0.50    1.00    --   95.20 -82.00  30.00  124
 15  ω     18.00  67.00   0.50    1.00    --   95.20 -82.00  90.00   98
 16  ω     76.00 110.00   0.50    1.00    --   95.20 -45.00  30.00   68
 17  ω     14.00  42.00   0.50    1.00    --   95.20 -45.00  30.00   56
 18  ω     53.00  92.00   0.50    1.00    --   95.20 -45.00-180.00   78
 19  ω     59.00 101.00   0.50    1.00    --   95.20 -82.00-120.00   84
 20  ω     89.00 125.00   0.50    1.00    --   95.20 -82.00   0.00   72
 21  ω     19.00 106.00   0.50    1.00    --   95.20 -82.00-180.00  174
 22  ω     97.00 139.00   0.50    1.00    --   95.20  77.00 -30.00   84
 23  ω     79.00 182.00   0.50    1.00    --   95.20  30.00-150.00  206
 24  ω     74.00 166.00   0.50    1.00    --   95.20  15.00  30.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028302000
_diffrn_orient_matrix_UB_12      0.0378490000
_diffrn_orient_matrix_UB_13      -0.0659597000
_diffrn_orient_matrix_UB_21      -0.0675674000
_diffrn_orient_matrix_UB_22      0.0141273000
_diffrn_orient_matrix_UB_23      0.0036202000
_diffrn_orient_matrix_UB_31      0.0050466000
_diffrn_orient_matrix_UB_32      0.2096497000
_diffrn_orient_matrix_UB_33      0.0116901000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3537
_reflns_number_total             3805
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.036
_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)+(0.0596P)²+1.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1129
_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 Ternary CH refined with riding coordinates:
 C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D), C00D(H00E,H00F), C00H(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00G), C00F(H00H), C00G(H00I), C00I(H00L),
 C00J(H00M), C00K(H00N), C00L(H00O), C00M(H00P), C00N(H00Q), C00P(H00U),
 C00Q(H00V), C00R(H00W)
2.d Idealised Me refined as rotating group:
 C00O(H00R,H00S,H00T)
;
_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 0.23211(3) 0.47421(12) 0.18715(4) 0.0219(2) Uani 1 1 d . . . . .
C002 C 0.39934(5) 0.41351(16) 0.31091(5) 0.0174(2) Uani 1 1 d . . . . .
C003 C 0.33556(5) 0.46137(16) 0.18297(5) 0.0176(2) Uani 1 1 d . . . . .
C004 C 0.39736(5) 0.58695(16) 0.27254(5) 0.0172(2) Uani 1 1 d . . . . .
C005 C 0.34927(5) 0.78310(16) 0.35543(5) 0.0183(2) Uani 1 1 d . . . . .
C006 C 0.43846(5) 0.35870(16) 0.35848(5) 0.0184(2) Uani 1 1 d . . . . .
C007 C 0.38749(5) 0.43140(16) 0.15162(5) 0.0189(2) Uani 1 1 d . . . . .
C008 C 0.33789(5) 0.50220(16) 0.24726(5) 0.0173(2) Uani 1 1 d . . . . .
H008 H 0.303433 0.573051 0.260047 0.021 Uiso 1 1 calc R U . . .
C009 C 0.28138(5) 0.44842(16) 0.15334(5) 0.0187(3) Uani 1 1 d . . . . .
C00A C 0.36761(5) 0.73576(16) 0.41172(5) 0.0204(3) Uani 1 1 d . . . . .
H00A H 0.405421 0.689885 0.417530 0.025 Uiso 1 1 calc R U . . .
C00B C 0.35033(5) 0.34001(16) 0.28759(5) 0.0186(2) Uani 1 1 d . . . . .
H00B H 0.330815 0.228545 0.293949 0.022 Uiso 1 1 calc R U . . .
C00C C 0.44566(5) 0.60337(17) 0.22648(5) 0.0202(3) Uani 1 1 d . . . . .
H00C H 0.440487 0.718598 0.205347 0.024 Uiso 1 1 calc R U . . .
H00D H 0.483650 0.608115 0.245729 0.024 Uiso 1 1 calc R U . . .
C00D C 0.39147(5) 0.77365(16) 0.30461(5) 0.0194(2) Uani 1 1 d . . . . .
H00E H 0.430202 0.808673 0.318611 0.023 Uiso 1 1 calc R U . . .
H00F H 0.379525 0.866283 0.276380 0.023 Uiso 1 1 calc R U . . .
C00E C 0.29207(5) 0.85003(16) 0.34809(5) 0.0205(3) Uani 1 1 d . . . . .
H00G H 0.278887 0.880917 0.310997 0.025 Uiso 1 1 calc R U . . .
C00F C 0.25461(5) 0.87109(17) 0.39537(5) 0.0234(3) Uani 1 1 d . . . . .
H00H H 0.216668 0.916112 0.389745 0.028 Uiso 1 1 calc R U . . .
C00G C 0.33195(5) 0.38500(17) 0.06340(5) 0.0228(3) Uani 1 1 d . . . . .
H00I H 0.330931 0.361491 0.023597 0.027 Uiso 1 1 calc R U . . .
C00H C 0.44546(5) 0.44290(17) 0.18333(5) 0.0208(3) Uani 1 1 d . . . . .
H00J H 0.477019 0.459758 0.155378 0.025 Uiso 1 1 calc R U . . .
H00K H 0.452475 0.327751 0.203984 0.025 Uiso 1 1 calc R U . . .
C00I C 0.33007(5) 0.75646(18) 0.45892(5) 0.0237(3) Uani 1 1 d . . . . .
H00L H 0.342785 0.724165 0.496056 0.028 Uiso 1 1 calc R U . . .
C00J C 0.49094(5) 0.45420(17) 0.37001(5) 0.0218(3) Uani 1 1 d . . . . .
H00M H 0.502494 0.550307 0.345578 0.026 Uiso 1 1 calc R U . . .
C00K C 0.38549(5) 0.39374(17) 0.09206(5) 0.0215(3) Uani 1 1 d . . . . .
H00N H 0.420251 0.374425 0.071548 0.026 Uiso 1 1 calc R U . . .
C00L C 0.42262(6) 0.21346(17) 0.39574(5) 0.0223(3) Uani 1 1 d . . . . .
H00O H 0.388107 0.147667 0.388842 0.027 Uiso 1 1 calc R U . . .
C00M C 0.27951(5) 0.41130(17) 0.09394(5) 0.0218(3) Uani 1 1 d . . . . .
H00P H 0.243550 0.404052 0.074704 0.026 Uiso 1 1 calc R U . . .
C00N C 0.27347(5) 0.82537(18) 0.45089(6) 0.0242(3) Uani 1 1 d . . . . .
H00Q H 0.248453 0.840643 0.482585 0.029 Uiso 1 1 calc R U . . .
C00O C 0.17636(5) 0.46676(18) 0.15808(6) 0.0237(3) Uani 1 1 d . . . . .
H00R H 0.175897 0.555039 0.126811 0.036 Uiso 1 1 calc R U . . .
H00S H 0.145562 0.495711 0.185227 0.036 Uiso 1 1 calc R U . . .
H00T H 0.170255 0.344548 0.142720 0.036 Uiso 1 1 calc R U . . .
C00P C 0.52595(6) 0.40736(18) 0.41743(6) 0.0257(3) Uani 1 1 d . . . . .
H00U H 0.560535 0.472437 0.424623 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.45775(6) 0.16680(18) 0.44270(5) 0.0276(3) Uani 1 1 d . . . . .
H00V H 0.446750 0.069589 0.466961 0.033 Uiso 1 1 calc R U . . .
C00R C 0.50939(6) 0.26397(19) 0.45397(6) 0.0285(3) Uani 1 1 d . . . . .
H00W H 0.532643 0.232815 0.485831 0.034 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
O001 C009 1.3746(14) . ?
O001 C00O 1.4325(14) . ?
C002 C004 1.5314(15) . ?
C002 C006 1.4625(16) . ?
C002 C00B 1.3442(16) . ?
C003 C007 1.3987(16) . ?
C003 C008 1.5062(16) . ?
C003 C009 1.4095(16) . ?
C004 C008 1.5924(15) . ?
C004 C00C 1.5285(15) . ?
C004 C00D 1.5414(16) . ?
C005 C00A 1.4005(16) . ?
C005 C00D 1.5118(16) . ?
C005 C00E 1.3962(16) . ?
C006 C00J 1.4021(17) . ?
C006 C00L 1.4002(17) . ?
C007 C00H 1.5069(16) . ?
C007 C00K 1.3951(16) . ?
C008 H008 0.9800 . ?
C008 C00B 1.5192(16) . ?
C009 C00M 1.3908(17) . ?
C00A H00A 0.9300 . ?
C00A C00I 1.3872(17) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C C00H 1.5242(17) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E H00G 0.9300 . ?
C00E C00F 1.3877(17) . ?
C00F H00H 0.9300 . ?
C00F C00N 1.3849(18) . ?
C00G H00I 0.9300 . ?
C00G C00K 1.3841(17) . ?
C00G C00M 1.3951(17) . ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?
C00I H00L 0.9300 . ?
C00I C00N 1.3905(17) . ?
C00J H00M 0.9300 . ?
C00J C00P 1.3901(17) . ?
C00K H00N 0.9300 . ?
C00L H00O 0.9300 . ?
C00L C00Q 1.3833(17) . ?
C00M H00P 0.9300 . ?
C00N H00Q 0.9300 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00O H00T 0.9600 . ?
C00P H00U 0.9300 . ?
C00P C00R 1.384(2) . ?
C00Q H00V 0.9300 . ?
C00Q C00R 1.391(2) . ?
C00R H00W 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
C009 O001 C00O 116.82(9) . . ?
C006 C002 C004 131.95(10) . . ?
C00B C002 C004 93.96(9) . . ?
C00B C002 C006 133.94(11) . . ?
C007 C003 C008 120.34(10) . . ?
C007 C003 C009 118.52(11) . . ?
C009 C003 C008 121.13(10) . . ?
C002 C004 C008 85.45(8) . . ?
C002 C004 C00D 116.24(9) . . ?
C00C C004 C002 116.14(9) . . ?
C00C C004 C008 112.72(9) . . ?
C00C C004 C00D 108.97(9) . . ?
C00D C004 C008 115.87(9) . . ?
C00A C005 C00D 120.85(10) . . ?
C00E C005 C00A 118.21(11) . . ?
C00E C005 C00D 120.82(10) . . ?
C00J C006 C002 121.65(11) . . ?
C00L C006 C002 120.18(11) . . ?
C00L C006 C00J 118.10(11) . . ?
C003 C007 C00H 118.64(10) . . ?
C00K C007 C003 120.48(11) . . ?
C00K C007 C00H 120.87(10) . . ?
C003 C008 C004 117.54(9) . . ?
C003 C008 H008 111.6 . . ?
C003 C008 C00B 116.96(10) . . ?
C004 C008 H008 111.6 . . ?
C00B C008 C004 85.17(8) . . ?
C00B C008 H008 111.6 . . ?
O001 C009 C003 115.40(10) . . ?
O001 C009 C00M 123.73(10) . . ?
C00M C009 C003 120.86(11) . . ?
C005 C00A H00A 119.6 . . ?
C00I C00A C005 120.80(11) . . ?
C00I C00A H00A 119.6 . . ?
C002 C00B C008 95.33(9) . . ?
C002 C00B H00B 132.3 . . ?
C008 C00B H00B 132.3 . . ?
C004 C00C H00C 109.0 . . ?
C004 C00C H00D 109.0 . . ?
H00C C00C H00D 107.8 . . ?
C00H C00C C004 112.88(9) . . ?
C00H C00C H00C 109.0 . . ?
C00H C00C H00D 109.0 . . ?
C004 C00D H00E 107.9 . . ?
C004 C00D H00F 107.9 . . ?
C005 C00D C004 117.60(9) . . ?
C005 C00D H00E 107.9 . . ?
C005 C00D H00F 107.9 . . ?
H00E C00D H00F 107.2 . . ?
C005 C00E H00G 119.5 . . ?
C00F C00E C005 120.92(11) . . ?
C00F C00E H00G 119.5 . . ?
C00E C00F H00H 119.8 . . ?
C00N C00F C00E 120.30(11) . . ?
C00N C00F H00H 119.8 . . ?
C00K C00G H00I 119.8 . . ?
C00K C00G C00M 120.32(11) . . ?
C00M C00G H00I 119.8 . . ?
C007 C00H C00C 111.02(9) . . ?
C007 C00H H00J 109.4 . . ?
C007 C00H H00K 109.4 . . ?
C00C C00H H00J 109.4 . . ?
C00C C00H H00K 109.4 . . ?
H00J C00H H00K 108.0 . . ?
C00A C00I H00L 119.9 . . ?
C00A C00I C00N 120.20(11) . . ?
C00N C00I H00L 119.9 . . ?
C006 C00J H00M 119.5 . . ?
C00P C00J C006 120.98(12) . . ?
C00P C00J H00M 119.5 . . ?
C007 C00K H00N 119.9 . . ?
C00G C00K C007 120.25(11) . . ?
C00G C00K H00N 119.9 . . ?
C006 C00L H00O 119.7 . . ?
C00Q C00L C006 120.70(12) . . ?
C00Q C00L H00O 119.7 . . ?
C009 C00M C00G 119.55(11) . . ?
C009 C00M H00P 120.2 . . ?
C00G C00M H00P 120.2 . . ?
C00F C00N C00I 119.56(11) . . ?
C00F C00N H00Q 120.2 . . ?
C00I C00N H00Q 120.2 . . ?
O001 C00O H00R 109.5 . . ?
O001 C00O H00S 109.5 . . ?
O001 C00O H00T 109.5 . . ?
H00R C00O H00S 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00J C00P H00U 120.0 . . ?
C00R C00P C00J 120.08(12) . . ?
C00R C00P H00U 120.0 . . ?
C00L C00Q H00V 119.7 . . ?
C00L C00Q C00R 120.58(12) . . ?
C00R C00Q H00V 119.7 . . ?
C00P C00R C00Q 119.56(12) . . ?
C00P C00R H00W 120.2 . . ?
C00Q C00R H00W 120.2 . . ?

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 C009 C00M C00G -179.24(11) . . . . ?
C002 C004 C008 C003 -119.98(10) . . . . ?
C002 C004 C008 C00B -2.01(8) . . . . ?
C002 C004 C00C C00H 59.63(13) . . . . ?
C002 C004 C00D C005 -41.69(14) . . . . ?
C002 C006 C00J C00P 176.20(11) . . . . ?
C002 C006 C00L C00Q -176.57(11) . . . . ?
C003 C007 C00H C00C -40.65(14) . . . . ?
C003 C007 C00K C00G -0.22(18) . . . . ?
C003 C008 C00B C002 120.82(10) . . . . ?
C003 C009 C00M C00G 0.54(18) . . . . ?
C004 C002 C006 C00J -12.14(19) . . . . ?
C004 C002 C006 C00L 164.65(11) . . . . ?
C004 C002 C00B C008 -2.38(9) . . . . ?
C004 C008 C00B C002 2.29(9) . . . . ?
C004 C00C C00H C007 59.52(13) . . . . ?
C005 C00A C00I C00N -0.17(19) . . . . ?
C005 C00E C00F C00N -0.15(18) . . . . ?
C006 C002 C004 C008 -173.68(12) . . . . ?
C006 C002 C004 C00C 73.21(15) . . . . ?
C006 C002 C004 C00D -57.01(16) . . . . ?
C006 C002 C00B C008 173.43(12) . . . . ?
C006 C00J C00P C00R 0.33(19) . . . . ?
C006 C00L C00Q C00R 0.31(19) . . . . ?
C007 C003 C008 C004 23.52(16) . . . . ?
C007 C003 C008 C00B -75.62(14) . . . . ?
C007 C003 C009 O001 178.21(10) . . . . ?
C007 C003 C009 C00M -1.59(17) . . . . ?
C008 C003 C007 C00H -0.64(16) . . . . ?
C008 C003 C007 C00K -179.94(11) . . . . ?
C008 C003 C009 O001 -0.42(16) . . . . ?
C008 C003 C009 C00M 179.78(11) . . . . ?
C008 C004 C00C C00H -36.67(13) . . . . ?
C008 C004 C00D C005 56.40(13) . . . . ?
C009 C003 C007 C00H -179.28(10) . . . . ?
C009 C003 C007 C00K 1.43(17) . . . . ?
C009 C003 C008 C004 -157.89(10) . . . . ?
C009 C003 C008 C00B 102.98(13) . . . . ?
C00A C005 C00D C004 87.31(13) . . . . ?
C00A C005 C00E C00F 0.72(17) . . . . ?
C00A C00I C00N C00F 0.76(19) . . . . ?
C00B C002 C004 C008 2.26(9) . . . . ?
C00B C002 C004 C00C -110.85(10) . . . . ?
C00B C002 C004 C00D 118.93(10) . . . . ?
C00B C002 C006 C00J 173.49(13) . . . . ?
C00B C002 C006 C00L -9.7(2) . . . . ?
C00C C004 C008 C003 -3.50(14) . . . . ?
C00C C004 C008 C00B 114.47(10) . . . . ?
C00C C004 C00D C005 -175.23(10) . . . . ?
C00D C004 C008 C003 123.00(11) . . . . ?
C00D C004 C008 C00B -119.03(10) . . . . ?
C00D C004 C00C C00H -166.78(9) . . . . ?
C00D C005 C00A C00I 175.58(11) . . . . ?
C00D C005 C00E C00F -175.42(11) . . . . ?
C00E C005 C00A C00I -0.56(17) . . . . ?
C00E C005 C00D C004 -96.64(13) . . . . ?
C00E C00F C00N C00I -0.61(19) . . . . ?
C00H C007 C00K C00G -179.50(11) . . . . ?
C00J C006 C00L C00Q 0.34(18) . . . . ?
C00J C00P C00R C00Q 0.3(2) . . . . ?
C00K C007 C00H C00C 138.64(11) . . . . ?
C00K C00G C00M C009 0.70(18) . . . . ?
C00L C006 C00J C00P -0.66(17) . . . . ?
C00L C00Q C00R C00P -0.7(2) . . . . ?
C00M C00G C00K C007 -0.86(18) . . . . ?
C00O O001 C009 C003 178.41(10) . . . . ?
C00O O001 C009 C00M -1.79(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.832
_oxdiff_exptl_absorpt_empirical_full_min 0.429
####################################################################### 
# 
# 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_lyn-2
_database_code_depnum_ccdc_archive 'CCDC 2326949'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2024-01-20 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H28 F3 N O2'
_chemical_formula_sum            'C32 H28 F3 N O2'
_chemical_formula_weight         515.55
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.59110(10)
_cell_length_b                   23.4883(4)
_cell_length_c                   11.4860(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7030(10)
_cell_angle_gamma                90
_cell_volume                     2564.20(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6750
_cell_measurement_theta_min      3.7650
_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   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            34183
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3826
_reflns_number_total             4608
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00072(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.083
_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)+(0.0430P)²+0.8900P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.54824(10) 0.92857(4) 0.74074(9) 0.0382(3) Uani 1 1 d . . . . .
F2 F 0.46673(11) 0.99025(4) 0.61303(9) 0.0392(3) Uani 1 1 d . . . . .
F3 F 0.37337(11) 0.98017(5) 0.77157(10) 0.0471(3) Uani 1 1 d . . . . .
O1 O 0.12842(10) 0.71015(4) 0.70796(9) 0.0224(2) Uani 1 1 d . . . . .
O2 O -0.19350(11) 0.85316(5) 0.49976(10) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.06813(12) 0.78008(5) 0.46523(11) 0.0200(3) Uani 1 1 d . . . . .
H1 H 0.0910 0.7679 0.3978 0.024 Uiso 1 1 calc R . . . .
C1 C 0.42657(16) 0.95148(7) 0.68742(14) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.32880(16) 0.90820(6) 0.62862(14) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.33211(16) 0.89350(7) 0.51178(14) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.3942 0.9129 0.4675 0.032 Uiso 1 1 calc R . . . .
C4 C 0.24616(16) 0.85106(7) 0.45950(14) 0.0243(3) Uani 1 1 d . . . . .
H4 H 0.2516 0.8409 0.3802 0.029 Uiso 1 1 calc R . . . .
C5 C 0.15046(15) 0.82255(6) 0.52190(13) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.14762(16) 0.83792(6) 0.63888(14) 0.0235(3) Uani 1 1 d . . . . .
H6 H 0.0842 0.8193 0.6831 0.028 Uiso 1 1 calc R . . . .
C7 C 0.23565(16) 0.87988(6) 0.69141(14) 0.0246(3) Uani 1 1 d . . . . .
H7 H 0.2324 0.8895 0.7714 0.030 Uiso 1 1 calc R . . . .
C8 C -0.05443(15) 0.75326(6) 0.50725(13) 0.0187(3) Uani 1 1 d . . . . .
H8 H -0.0700 0.7721 0.5825 0.022 Uiso 1 1 calc R . . . .
C9 C -0.18488(15) 0.76214(6) 0.41879(13) 0.0215(3) Uani 1 1 d . . . . .
C10 C -0.25487(16) 0.81483(7) 0.41853(14) 0.0258(4) Uani 1 1 d . . . . .
C11 C -0.37474(17) 0.82523(8) 0.34012(15) 0.0330(4) Uani 1 1 d . . . . .
H11 H -0.4219 0.8608 0.3406 0.040 Uiso 1 1 calc R . . . .
C12 C -0.42511(17) 0.78317(8) 0.26088(16) 0.0355(4) Uani 1 1 d . . . . .
H12 H -0.5080 0.7900 0.2075 0.043 Uiso 1 1 calc R . . . .
C13 C -0.35705(17) 0.73157(8) 0.25814(15) 0.0309(4) Uani 1 1 d . . . . .
H13 H -0.3924 0.7035 0.2024 0.037 Uiso 1 1 calc R . . . .
C14 C -0.23537(15) 0.72045(7) 0.33775(13) 0.0237(3) Uani 1 1 d . . . . .
C15 C -0.16523(16) 0.66293(7) 0.33606(14) 0.0250(3) Uani 1 1 d . . . . .
H15A H -0.1513 0.6539 0.2542 0.030 Uiso 1 1 calc R . . . .
H15B H -0.2290 0.6338 0.3619 0.030 Uiso 1 1 calc R . . . .
C16 C -0.02310(15) 0.65912(6) 0.41419(13) 0.0209(3) Uani 1 1 d . . . . .
H16A H 0.0503 0.6766 0.3728 0.025 Uiso 1 1 calc R . . . .
H16B H 0.0017 0.6186 0.4285 0.025 Uiso 1 1 calc R . . . .
C17 C -0.02556(15) 0.68935(6) 0.53239(13) 0.0185(3) Uani 1 1 d . . . . .
C18 C -0.2573(2) 0.90814(8) 0.50238(18) 0.0401(5) Uani 1 1 d . . . . .
H18A H -0.2616 0.9260 0.4249 0.060 Uiso 1 1 calc GR . . . .
H18B H -0.2012 0.9320 0.5611 0.060 Uiso 1 1 calc GR . . . .
H18C H -0.3527 0.9041 0.5229 0.060 Uiso 1 1 calc GR . . . .
C19 C -0.13793(15) 0.66440(6) 0.60439(13) 0.0202(3) Uani 1 1 d . . . . .
H19A H -0.1465 0.6899 0.6717 0.024 Uiso 1 1 calc R . . . .
H19B H -0.2301 0.6638 0.5540 0.024 Uiso 1 1 calc R . . . .
C20 C -0.10463(15) 0.60484(6) 0.65048(14) 0.0218(3) Uani 1 1 d . . . . .
C21 C -0.13089(16) 0.55668(6) 0.57988(15) 0.0248(3) Uani 1 1 d . . . . .
H21 H -0.1752 0.5609 0.5013 0.030 Uiso 1 1 calc R . . . .
C22 C -0.09367(17) 0.50279(7) 0.62210(16) 0.0302(4) Uani 1 1 d . . . . .
H22 H -0.1127 0.4706 0.5726 0.036 Uiso 1 1 calc R . . . .
C23 C -0.02885(18) 0.49579(7) 0.73635(17) 0.0334(4) Uani 1 1 d . . . . .
H23 H -0.0011 0.4590 0.7647 0.040 Uiso 1 1 calc R . . . .
C24 C -0.00462(18) 0.54285(7) 0.80903(16) 0.0328(4) Uani 1 1 d . . . . .
H24 H 0.0383 0.5382 0.8879 0.039 Uiso 1 1 calc R . . . .
C25 C -0.04313(16) 0.59674(7) 0.76647(14) 0.0263(4) Uani 1 1 d . . . . .
H25 H -0.0273 0.6287 0.8173 0.032 Uiso 1 1 calc R . . . .
C26 C 0.11664(15) 0.68691(6) 0.61197(13) 0.0193(3) Uani 1 1 d . . . . .
C27 C 0.23980(15) 0.65491(7) 0.57662(13) 0.0227(3) Uani 1 1 d . . . . .
C28 C 0.27448(18) 0.60244(7) 0.62864(16) 0.0324(4) Uani 1 1 d . . . . .
H28 H 0.2186 0.5869 0.6831 0.039 Uiso 1 1 calc R . . . .
C29 C 0.39083(19) 0.57285(8) 0.60095(18) 0.0408(5) Uani 1 1 d . . . . .
H29 H 0.4136 0.5367 0.6356 0.049 Uiso 1 1 calc R . . . .
C30 C 0.47340(18) 0.59571(9) 0.52334(17) 0.0394(5) Uani 1 1 d . . . . .
H30 H 0.5537 0.5755 0.5054 0.047 Uiso 1 1 calc R . . . .
C31 C 0.43993(17) 0.64762(8) 0.47191(16) 0.0367(4) Uani 1 1 d . . . . .
H31 H 0.4975 0.6633 0.4188 0.044 Uiso 1 1 calc R . . . .
C32 C 0.32230(17) 0.67740(8) 0.49709(14) 0.0295(4) Uani 1 1 d . . . . .
H32 H 0.2984 0.7129 0.4602 0.035 Uiso 1 1 calc R . . . .


_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 1.3546(18) . ?
F2 C1 1.3402(19) . ?
F3 C1 1.3346(19) . ?
O1 C26 1.2219(18) . ?
O2 C10 1.371(2) . ?
O2 C18 1.4310(19) . ?
N1 C5 1.3802(19) . ?
N1 C8 1.4709(18) . ?
C1 C2 1.483(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.391(2) . ?
C3 C4 1.379(2) . ?
C4 C5 1.407(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.383(2) . ?
C8 C9 1.517(2) . ?
C8 C17 1.5468(19) . ?
C9 C10 1.408(2) . ?
C9 C14 1.392(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.386(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.407(2) . ?
C14 C15 1.511(2) . ?
C15 C16 1.531(2) . ?
C16 C17 1.535(2) . ?
C17 C19 1.5581(19) . ?
C17 C26 1.538(2) . ?
C19 C20 1.515(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.396(2) . ?
C21 C22 1.385(2) . ?
C22 C23 1.384(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.389(2) . ?
C26 C27 1.501(2) . ?
C27 C28 1.390(2) . ?
C27 C32 1.390(2) . ?
C28 C29 1.387(2) . ?
C29 C30 1.378(3) . ?
C30 C31 1.374(3) . ?
C31 C32 1.390(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
C10 O2 C18 117.46(13) . . ?
C5 N1 C8 125.92(12) . . ?
F1 C1 C2 112.80(13) . . ?
F2 C1 F1 104.74(12) . . ?
F2 C1 C2 113.19(13) . . ?
F3 C1 F1 105.24(13) . . ?
F3 C1 F2 106.80(13) . . ?
F3 C1 C2 113.34(13) . . ?
C3 C2 C1 121.00(14) . . ?
C3 C2 C7 118.76(14) . . ?
C7 C2 C1 120.19(14) . . ?
C4 C3 C2 120.69(15) . . ?
C3 C4 C5 120.98(14) . . ?
N1 C5 C4 118.34(13) . . ?
N1 C5 C6 123.87(13) . . ?
C6 C5 C4 117.76(14) . . ?
C7 C6 C5 121.00(14) . . ?
C6 C7 C2 120.80(15) . . ?
N1 C8 C9 110.19(11) . . ?
N1 C8 C17 110.23(11) . . ?
C9 C8 C17 111.68(12) . . ?
C10 C9 C8 118.20(13) . . ?
C14 C9 C8 122.21(13) . . ?
C14 C9 C10 119.59(14) . . ?
O2 C10 C9 114.50(13) . . ?
O2 C10 C11 124.77(15) . . ?
C11 C10 C9 120.73(15) . . ?
C10 C11 C12 119.19(16) . . ?
C13 C12 C11 121.14(16) . . ?
C12 C13 C14 120.15(16) . . ?
C9 C14 C13 119.19(15) . . ?
C9 C14 C15 121.46(13) . . ?
C13 C14 C15 119.31(14) . . ?
C14 C15 C16 114.07(13) . . ?
C15 C16 C17 111.92(12) . . ?
C8 C17 C19 110.17(11) . . ?
C16 C17 C8 107.90(12) . . ?
C16 C17 C19 112.90(12) . . ?
C16 C17 C26 113.02(12) . . ?
C26 C17 C8 105.63(11) . . ?
C26 C17 C19 106.97(11) . . ?
C20 C19 C17 113.86(12) . . ?
C21 C20 C19 122.18(14) . . ?
C21 C20 C25 117.69(14) . . ?
C25 C20 C19 120.12(14) . . ?
C22 C21 C20 121.31(16) . . ?
C23 C22 C21 120.14(16) . . ?
C22 C23 C24 119.61(15) . . ?
C23 C24 C25 119.98(16) . . ?
C24 C25 C20 121.23(15) . . ?
O1 C26 C17 119.15(13) . . ?
O1 C26 C27 119.13(13) . . ?
C27 C26 C17 121.68(12) . . ?
C28 C27 C26 118.62(14) . . ?
C32 C27 C26 121.69(14) . . ?
C32 C27 C28 119.64(15) . . ?
C29 C28 C27 119.94(17) . . ?
C30 C29 C28 120.18(18) . . ?
C31 C30 C29 120.16(16) . . ?
C30 C31 C32 120.42(17) . . ?
C31 C32 C27 119.65(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
