# 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. 
# 
#######################################################################

data_wfx-or
_database_code_depnum_ccdc_archive 'CCDC 2096386'
loop_
_audit_author_name
_audit_author_address
'Zhan Liu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C69 H12 O'
_chemical_formula_sum            'C69 H12 O'
_chemical_formula_weight         856.79
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   14.2005(2)
_cell_length_b                   14.0514(2)
_cell_length_c                   33.8218(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6748.70(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2660
_cell_measurement_theta_min      4.0480
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17425
_diffrn_reflns_theta_full        71.38
_diffrn_reflns_theta_max         71.38
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5820
_reflns_number_total             6425
_reflns_threshold_expression     >2sigma(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 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0609P)²+24.5579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.1991
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C9(H9), C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9139(2) 0.21913(19) 0.45803(8) 0.0351(7) Uani 1 1 d . . .
C22 C 0.5936(2) 0.5380(2) 0.39230(10) 0.0192(7) Uani 1 1 d . . .
C12 C 0.5369(2) 0.4458(2) 0.44495(9) 0.0194(7) Uani 1 1 d . . .
C23 C 0.5148(2) 0.5218(2) 0.41852(10) 0.0195(7) Uani 1 1 d . . .
C52 C 0.7048(2) 0.2011(2) 0.32671(10) 0.0207(7) Uani 1 1 d . . .
C24 C 0.4236(2) 0.5339(2) 0.40392(10) 0.0215(7) Uani 1 1 d . . .
C68 C 0.4016(3) 0.1123(2) 0.31548(11) 0.0245(8) Uani 1 1 d . . .
C14 C 0.4915(2) 0.2791(2) 0.45622(9) 0.0211(7) Uani 1 1 d . . .
C21 C 0.6670(2) 0.4712(2) 0.40244(11) 0.0239(8) Uani 1 1 d . . .
C62 C 0.4806(3) 0.1285(2) 0.28919(11) 0.0249(8) Uani 1 1 d . . .
C25 C 0.3516(2) 0.4672(3) 0.41493(11) 0.0246(8) Uani 1 1 d . . .
C26 C 0.3741(3) 0.3914(3) 0.43984(10) 0.0249(8) Uani 1 1 d . . .
C57 C 0.5063(3) 0.3723(3) 0.25106(10) 0.0245(7) Uani 1 1 d . . .
C63 C 0.5720(3) 0.1170(2) 0.30374(11) 0.0242(8) Uani 1 1 d . . .
C13 C 0.4682(3) 0.3813(2) 0.45511(10) 0.0238(7) Uani 1 1 d . . .
C5 C 0.8228(2) 0.3557(3) 0.46738(10) 0.0222(7) Uani 1 1 d . . .
C54 C 0.6450(2) 0.1842(3) 0.29281(10) 0.0230(7) Uani 1 1 d . . .
C30 C 0.2909(2) 0.4504(3) 0.38096(11) 0.0243(7) Uani 1 1 d . . .
C55 C 0.6233(3) 0.2602(3) 0.26770(9) 0.0241(7) Uani 1 1 d . . .
C18 C 0.7093(2) 0.2699(2) 0.40513(10) 0.0223(7) Uani 1 1 d . . .
C50 C 0.7040(2) 0.4543(3) 0.33340(11) 0.0259(8) Uani 1 1 d . . .
C61 C 0.4590(3) 0.2068(3) 0.26316(10) 0.0256(8) Uani 1 1 d . . .
C19 C 0.7412(2) 0.3266(3) 0.37552(11) 0.0254(8) Uani 1 1 d . . .
C51 C 0.7390(2) 0.2917(3) 0.33425(11) 0.0264(8) Uani 1 1 d . . .
C29 C 0.2565(2) 0.3591(3) 0.37467(11) 0.0249(7) Uani 1 1 d . . .
C45 C 0.6368(3) 0.5205(3) 0.32227(11) 0.0277(8) Uani 1 1 d . . .
C40 C 0.4096(3) 0.5605(2) 0.36285(11) 0.0268(8) Uani 1 1 d . . .
C8 C 0.9069(3) 0.3048(3) 0.45302(10) 0.0240(7) Uani 1 1 d . . .
C53 C 0.6700(3) 0.1444(3) 0.35906(11) 0.0278(8) Uani 1 1 d . . .
C56 C 0.5290(3) 0.2713(3) 0.25242(10) 0.0263(8) Uani 1 1 d . . .
C16 C 0.5908(3) 0.1636(3) 0.42270(11) 0.0282(8) Uani 1 1 d . . .
C48 C 0.6603(3) 0.3540(3) 0.27635(10) 0.0288(8) Uani 1 1 d . . .
C20 C 0.7198(2) 0.4294(3) 0.37358(11) 0.0251(7) Uani 1 1 d . . .
C64 C 0.5856(3) 0.0903(2) 0.34477(11) 0.0296(8) Uani 1 1 d . . .
C43 C 0.4038(3) 0.4899(3) 0.28495(11) 0.0307(9) Uani 1 1 d . . .
C69 C 0.3284(3) 0.1808(3) 0.30624(11) 0.0275(8) Uani 1 1 d . . .
C15 C 0.5806(3) 0.2484(3) 0.44748(10) 0.0256(8) Uani 1 1 d . . .
C31 C 0.4112(3) 0.2265(3) 0.44214(10) 0.0256(8) Uani 1 1 d . . .
C58 C 0.4150(3) 0.4023(3) 0.26060(10) 0.0294(8) Uani 1 1 d . . .
C47 C 0.5862(3) 0.4247(3) 0.26566(10) 0.0291(8) Uani 1 1 d . . .
C44 C 0.5782(3) 0.5642(2) 0.35318(11) 0.0261(8) Uani 1 1 d . . .
C37 C 0.2868(3) 0.3799(3) 0.30319(11) 0.0298(8) Uani 1 1 d . . .
C67 C 0.4175(3) 0.0865(2) 0.35476(12) 0.0306(9) Uani 1 1 d . . .
C66 C 0.5123(3) 0.1139(2) 0.41014(11) 0.0304(9) Uani 1 1 d . . .
C41 C 0.4841(3) 0.5744(2) 0.33848(12) 0.0299(8) Uani 1 1 d . . .
C32 C 0.4211(3) 0.1457(3) 0.41976(11) 0.0311(9) Uani 1 1 d . . .
C2 C 0.6425(3) 0.4218(3) 0.44216(10) 0.0252(8) Uani 1 1 d . . .
C1 C 0.6668(3) 0.3105(2) 0.44339(10) 0.0243(8) Uani 1 1 d . . .
C42 C 0.4832(3) 0.5376(3) 0.29793(12) 0.0310(9) Uani 1 1 d . . .
C28 C 0.2798(3) 0.2818(3) 0.40036(12) 0.0304(8) Uani 1 1 d . . .
C46 C 0.5754(3) 0.5052(3) 0.28848(11) 0.0305(9) Uani 1 1 d . . .
C59 C 0.3441(3) 0.3364(3) 0.27228(11) 0.0310(9) Uani 1 1 d . . .
C49 C 0.7162(3) 0.3688(3) 0.30889(11) 0.0286(8) Uani 1 1 d . . .
C27 C 0.3375(3) 0.2969(3) 0.43221(11) 0.0308(9) Uani 1 1 d . . .
C9 C 0.9822(3) 0.3605(3) 0.43125(11) 0.0292(8) Uani 1 1 d . . .
H9 H 0.9545 0.4213 0.4232 0.035 Uiso 1 1 calc R . .
C65 C 0.5117(3) 0.0762(2) 0.36957(12) 0.0317(9) Uani 1 1 d . . .
C35 C 0.2755(3) 0.2217(3) 0.33575(12) 0.0322(9) Uani 1 1 d . . .
C36 C 0.2536(3) 0.3228(3) 0.33417(12) 0.0311(9) Uani 1 1 d . . .
C34 C 0.2914(3) 0.1963(3) 0.37600(12) 0.0310(9) Uani 1 1 d . . .
C60 C 0.3645(3) 0.2403(3) 0.27340(11) 0.0319(9) Uani 1 1 d . . .
C38 C 0.3241(3) 0.4734(3) 0.31072(12) 0.0316(9) Uani 1 1 d . . .
C17 C 0.6706(3) 0.1792(3) 0.39719(11) 0.0270(8) Uani 1 1 d . . .
C39 C 0.3259(3) 0.5071(3) 0.34894(12) 0.0291(8) Uani 1 1 d . . .
C33 C 0.3596(3) 0.1308(3) 0.38606(11) 0.0309(9) Uani 1 1 d . . .
C3 C 0.7021(3) 0.4617(3) 0.47872(11) 0.0308(9) Uani 1 1 d . . .
H3 H 0.6847 0.5250 0.4885 0.037 Uiso 1 1 calc R . .
C6 C 0.7352(3) 0.3061(3) 0.48083(11) 0.0291(8) Uani 1 1 d . . .
H6 H 0.7444 0.2428 0.4924 0.035 Uiso 1 1 calc R . .
C10 C 1.0642(4) 0.3821(4) 0.45838(15) 0.0563(14) Uani 1 1 d . . .
H10A H 1.0421 0.4166 0.4810 0.085 Uiso 1 1 calc R . .
H10B H 1.1098 0.4198 0.4445 0.085 Uiso 1 1 calc R . .
H10C H 1.0928 0.3236 0.4668 0.085 Uiso 1 1 calc R . .
C7 C 0.6901(3) 0.3792(3) 0.50756(11) 0.0329(9) Uani 1 1 d . . .
H7A H 0.7247 0.3885 0.5320 0.039 Uiso 1 1 calc R . .
H7B H 0.6246 0.3653 0.5132 0.039 Uiso 1 1 calc R . .
C4 C 0.8032(3) 0.4485(3) 0.46627(11) 0.0297(8) Uani 1 1 d . . .
H4 H 0.8447 0.4966 0.4591 0.036 Uiso 1 1 calc R . .
C11 C 1.0132(4) 0.3088(4) 0.39416(15) 0.0559(14) Uani 1 1 d . . .
H11A H 1.0441 0.2505 0.4013 0.084 Uiso 1 1 calc R . .
H11B H 1.0559 0.3483 0.3795 0.084 Uiso 1 1 calc R . .
H11C H 0.9591 0.2948 0.3781 0.084 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
O1 C8 1.220(4) . ?
C22 C23 1.446(5) . ?
C22 C21 1.444(5) . ?
C22 C44 1.391(5) . ?
C12 C23 1.428(5) . ?
C12 C13 1.375(5) . ?
C12 C2 1.539(5) . ?
C23 C24 1.397(5) . ?
C52 C54 1.447(5) . ?
C52 C51 1.386(5) . ?
C52 C53 1.441(5) . ?
C24 C25 1.436(5) . ?
C24 C40 1.452(5) . ?
C68 C62 1.450(5) . ?
C68 C69 1.450(5) . ?
C68 C67 1.396(5) . ?
C14 C13 1.474(5) . ?
C14 C15 1.369(5) . ?
C14 C31 1.439(5) . ?
C21 C20 1.364(5) . ?
C21 C2 1.551(5) . ?
C62 C63 1.398(5) . ?
C62 C61 1.442(5) . ?
C25 C26 1.395(5) . ?
C25 C30 1.456(5) . ?
C26 C13 1.439(5) . ?
C26 C27 1.450(5) . ?
C57 C56 1.456(5) . ?
C57 C58 1.402(5) . ?
C57 C47 1.439(5) . ?
C63 C54 1.449(5) . ?
C63 C64 1.450(5) . ?
C5 C8 1.474(5) . ?
C5 C6 1.497(5) . ?
C5 C4 1.333(5) . ?
C54 C55 1.399(5) . ?
C30 C29 1.389(5) . ?
C30 C39 1.434(5) . ?
C55 C56 1.444(5) . ?
C55 C48 1.450(5) . ?
C18 C19 1.358(5) . ?
C18 C1 1.538(5) . ?
C18 C17 1.413(5) . ?
C50 C45 1.385(5) . ?
C50 C20 1.421(5) . ?
C50 C49 1.469(5) . ?
C61 C56 1.393(5) . ?
C61 C60 1.463(5) . ?
C19 C51 1.480(5) . ?
C19 C20 1.478(5) . ?
C51 C49 1.420(5) . ?
C29 C28 1.429(5) . ?
C29 C36 1.462(5) . ?
C45 C44 1.470(6) . ?
C45 C46 1.454(5) . ?
C40 C41 1.356(6) . ?
C40 C39 1.482(5) . ?
C8 C9 1.515(5) . ?
C53 C64 1.500(6) . ?
C53 C17 1.379(5) . ?
C16 C15 1.464(5) . ?
C16 C66 1.382(6) . ?
C16 C17 1.441(5) . ?
C48 C47 1.491(6) . ?
C48 C49 1.373(5) . ?
C64 C65 1.357(6) . ?
C43 C58 1.489(6) . ?
C43 C42 1.383(6) . ?
C43 C38 1.447(6) . ?
C69 C35 1.375(6) . ?
C69 C60 1.482(6) . ?
C15 C1 1.510(5) . ?
C31 C32 1.371(5) . ?
C31 C27 1.479(6) . ?
C58 C59 1.423(5) . ?
C47 C46 1.378(6) . ?
C44 C41 1.432(5) . ?
C37 C59 1.459(6) . ?
C37 C36 1.401(6) . ?
C37 C38 1.440(6) . ?
C67 C65 1.436(6) . ?
C67 C33 1.478(6) . ?
C66 C32 1.409(6) . ?
C66 C65 1.471(6) . ?
C41 C42 1.465(6) . ?
C32 C33 1.451(5) . ?
C2 C1 1.602(5) . ?
C2 C3 1.600(5) . ?
C1 C6 1.598(5) . ?
C42 C46 1.423(6) . ?
C28 C27 1.370(6) . ?
C28 C34 1.466(6) . ?
C59 C60 1.382(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.513(6) . ?
C9 C11 1.515(6) . ?
C35 C36 1.456(5) . ?
C35 C34 1.425(6) . ?
C34 C33 1.379(6) . ?
C38 C39 1.377(6) . ?
C3 H3 0.9800 . ?
C3 C7 1.524(6) . ?
C3 C4 1.508(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.511(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 H4 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
C21 C22 C23 108.1(3) . . ?
C44 C22 C23 120.2(3) . . ?
C44 C22 C21 120.8(3) . . ?
C23 C12 C2 109.8(3) . . ?
C13 C12 C23 119.5(3) . . ?
C13 C12 C2 124.2(3) . . ?
C12 C23 C22 109.4(3) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C12 121.1(3) . . ?
C51 C52 C54 120.2(3) . . ?
C51 C52 C53 119.2(3) . . ?
C53 C52 C54 108.0(3) . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 C40 119.8(3) . . ?
C25 C24 C40 108.6(3) . . ?
C62 C68 C69 108.6(3) . . ?
C67 C68 C62 119.9(3) . . ?
C67 C68 C69 119.6(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 C31 119.9(3) . . ?
C31 C14 C13 108.3(3) . . ?
C22 C21 C2 109.5(3) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 C2 123.4(3) . . ?
C63 C62 C68 119.0(3) . . ?
C63 C62 C61 120.1(3) . . ?
C61 C62 C68 109.2(3) . . ?
C24 C25 C30 108.8(3) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 C30 119.2(3) . . ?
C25 C26 C13 120.3(3) . . ?
C25 C26 C27 120.7(3) . . ?
C13 C26 C27 107.8(3) . . ?
C58 C57 C56 119.4(3) . . ?
C58 C57 C47 119.8(3) . . ?
C47 C57 C56 108.3(3) . . ?
C62 C63 C54 119.9(3) . . ?
C62 C63 C64 119.3(3) . . ?
C54 C63 C64 108.5(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 C26 120.3(3) . . ?
C26 C13 C14 108.3(3) . . ?
C8 C5 C6 123.2(3) . . ?
C4 C5 C8 129.4(3) . . ?
C4 C5 C6 106.9(3) . . ?
C52 C54 C63 108.9(3) . . ?
C55 C54 C52 119.0(3) . . ?
C55 C54 C63 119.7(3) . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C39 121.3(3) . . ?
C39 C30 C25 107.5(3) . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 C48 119.5(3) . . ?
C56 C55 C48 108.0(3) . . ?
C19 C18 C1 122.3(3) . . ?
C19 C18 C17 121.2(3) . . ?
C17 C18 C1 110.0(3) . . ?
C45 C50 C20 122.3(3) . . ?
C45 C50 C49 118.5(3) . . ?
C20 C50 C49 108.6(3) . . ?
C62 C61 C60 107.2(3) . . ?
C56 C61 C62 120.2(3) . . ?
C56 C61 C60 120.4(3) . . ?
C18 C19 C51 119.6(3) . . ?
C18 C19 C20 122.5(3) . . ?
C20 C19 C51 106.1(3) . . ?
C52 C51 C19 119.0(3) . . ?
C52 C51 C49 120.7(3) . . ?
C49 C51 C19 108.8(3) . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 C36 118.4(3) . . ?
C28 C29 C36 108.1(3) . . ?
C50 C45 C44 118.5(3) . . ?
C50 C45 C46 121.8(4) . . ?
C46 C45 C44 106.3(3) . . ?
C24 C40 C39 106.5(3) . . ?
C41 C40 C24 120.8(3) . . ?
C41 C40 C39 120.4(3) . . ?
O1 C8 C5 119.9(3) . . ?
O1 C8 C9 121.3(3) . . ?
C5 C8 C9 118.7(3) . . ?
C52 C53 C64 108.0(3) . . ?
C17 C53 C52 120.8(3) . . ?
C17 C53 C64 119.1(4) . . ?
C55 C56 C57 108.8(3) . . ?
C61 C56 C57 119.0(3) . . ?
C61 C56 C55 119.8(3) . . ?
C66 C16 C15 120.5(3) . . ?
C66 C16 C17 121.8(4) . . ?
C17 C16 C15 107.2(3) . . ?
C55 C48 C47 107.5(3) . . ?
C49 C48 C55 120.6(4) . . ?
C49 C48 C47 120.1(3) . . ?
C21 C20 C50 119.5(3) . . ?
C21 C20 C19 120.2(3) . . ?
C50 C20 C19 108.4(3) . . ?
C63 C64 C53 106.5(3) . . ?
C65 C64 C63 121.8(4) . . ?
C65 C64 C53 119.5(3) . . ?
C42 C43 C58 119.3(3) . . ?
C42 C43 C38 121.6(4) . . ?
C38 C43 C58 106.5(3) . . ?
C68 C69 C60 106.7(3) . . ?
C35 C69 C68 120.8(4) . . ?
C35 C69 C60 119.8(3) . . ?
C14 C15 C16 118.1(3) . . ?
C14 C15 C1 125.9(3) . . ?
C16 C15 C1 109.7(3) . . ?
C14 C31 C27 107.0(3) . . ?
C32 C31 C14 121.8(4) . . ?
C32 C31 C27 120.0(3) . . ?
C57 C58 C43 118.3(3) . . ?
C57 C58 C59 121.5(4) . . ?
C59 C58 C43 108.0(3) . . ?
C57 C47 C48 107.4(3) . . ?
C46 C47 C57 121.6(4) . . ?
C46 C47 C48 119.3(3) . . ?
C22 C44 C45 118.5(3) . . ?
C22 C44 C41 120.2(3) . . ?
C41 C44 C45 108.8(3) . . ?
C36 C37 C59 118.9(4) . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 C59 107.6(3) . . ?
C68 C67 C65 120.6(4) . . ?
C68 C67 C33 118.8(3) . . ?
C65 C67 C33 108.1(3) . . ?
C16 C66 C32 120.7(4) . . ?
C16 C66 C65 118.2(4) . . ?
C32 C66 C65 108.9(3) . . ?
C40 C41 C44 120.2(3) . . ?
C40 C41 C42 120.7(4) . . ?
C44 C41 C42 107.4(3) . . ?
C31 C32 C66 119.0(4) . . ?
C31 C32 C33 119.5(4) . . ?
C66 C32 C33 109.0(4) . . ?
C12 C2 C21 100.0(3) . . ?
C12 C2 C1 114.9(3) . . ?
C12 C2 C3 113.0(3) . . ?
C21 C2 C1 114.2(3) . . ?
C21 C2 C3 113.2(3) . . ?
C3 C2 C1 102.0(3) . . ?
C18 C1 C2 115.1(3) . . ?
C18 C1 C6 114.4(3) . . ?
C15 C1 C18 100.4(3) . . ?
C15 C1 C2 113.1(3) . . ?
C15 C1 C6 113.5(3) . . ?
C6 C1 C2 100.9(3) . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 C46 121.6(4) . . ?
C46 C42 C41 108.3(3) . . ?
C29 C28 C34 107.9(3) . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 C34 120.1(4) . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 C42 119.4(4) . . ?
C42 C46 C45 109.1(3) . . ?
C58 C59 C37 108.7(3) . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 C37 120.4(4) . . ?
C51 C49 C50 108.1(3) . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 C51 120.0(4) . . ?
C26 C27 C31 108.6(3) . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 C31 119.9(4) . . ?
C8 C9 H9 107.7 . . ?
C8 C9 C11 111.1(3) . . ?
C10 C9 C8 110.6(3) . . ?
C10 C9 H9 107.7 . . ?
C10 C9 C11 112.0(4) . . ?
C11 C9 H9 107.7 . . ?
C64 C65 C67 119.3(4) . . ?
C64 C65 C66 121.3(4) . . ?
C67 C65 C66 107.1(4) . . ?
C69 C35 C36 119.9(4) . . ?
C69 C35 C34 120.2(4) . . ?
C34 C35 C36 108.3(3) . . ?
C37 C36 C29 119.4(3) . . ?
C37 C36 C35 121.0(4) . . ?
C35 C36 C29 107.4(3) . . ?
C35 C34 C28 108.3(3) . . ?
C33 C34 C28 119.1(4) . . ?
C33 C34 C35 120.9(4) . . ?
C61 C60 C69 108.2(3) . . ?
C59 C60 C61 120.0(4) . . ?
C59 C60 C69 120.0(4) . . ?
C37 C38 C43 109.1(4) . . ?
C39 C38 C43 119.8(4) . . ?
C39 C38 C37 119.1(4) . . ?
C18 C17 C16 109.2(3) . . ?
C53 C17 C18 120.0(4) . . ?
C53 C17 C16 120.0(4) . . ?
C30 C39 C40 108.6(3) . . ?
C38 C39 C30 120.8(4) . . ?
C38 C39 C40 119.1(4) . . ?
C32 C33 C67 106.8(3) . . ?
C34 C33 C67 119.7(3) . . ?
C34 C33 C32 121.3(4) . . ?
C2 C3 H3 116.5 . . ?
C7 C3 C2 99.8(3) . . ?
C7 C3 H3 116.5 . . ?
C4 C3 C2 104.2(3) . . ?
C4 C3 H3 116.5 . . ?
C4 C3 C7 101.0(3) . . ?
C5 C6 C1 104.3(3) . . ?
C5 C6 H6 115.7 . . ?
C5 C6 C7 102.5(3) . . ?
C1 C6 H6 115.7 . . ?
C7 C6 C1 100.9(3) . . ?
C7 C6 H6 115.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C7 H7A 112.7 . . ?
C3 C7 H7B 112.7 . . ?
C6 C7 C3 95.0(3) . . ?
C6 C7 H7A 112.7 . . ?
C6 C7 H7B 112.7 . . ?
H7A C7 H7B 110.2 . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
O1 C8 C9 C10 -80.5(5) . . . . ?
O1 C8 C9 C11 44.5(5) . . . . ?
C22 C23 C24 C25 139.0(3) . . . . ?
C22 C23 C24 C40 1.2(4) . . . . ?
C22 C21 C20 C50 1.9(5) . . . . ?
C22 C21 C20 C19 -136.4(3) . . . . ?
C22 C21 C2 C12 16.8(3) . . . . ?
C22 C21 C2 C1 140.0(3) . . . . ?
C22 C21 C2 C3 -103.8(3) . . . . ?
C22 C44 C41 C40 1.4(5) . . . . ?
C22 C44 C41 C42 -141.8(3) . . . . ?
C12 C23 C24 C25 -1.7(5) . . . . ?
C12 C23 C24 C40 -139.4(3) . . . . ?
C12 C2 C1 C18 114.2(3) . . . . ?
C12 C2 C1 C15 -0.5(4) . . . . ?
C12 C2 C1 C6 -122.1(3) . . . . ?
C12 C2 C3 C7 87.0(3) . . . . ?
C12 C2 C3 C4 -169.0(3) . . . . ?
C23 C22 C21 C20 141.3(3) . . . . ?
C23 C22 C21 C2 -11.1(4) . . . . ?
C23 C22 C44 C45 -138.5(3) . . . . ?
C23 C22 C44 C41 -0.7(5) . . . . ?
C23 C12 C13 C14 136.8(3) . . . . ?
C23 C12 C13 C26 -1.2(5) . . . . ?
C23 C12 C2 C21 -16.9(3) . . . . ?
C23 C12 C2 C1 -139.7(3) . . . . ?
C23 C12 C2 C3 103.7(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C23 C24 C25 C30 -142.0(3) . . . . ?
C23 C24 C40 C41 -0.5(5) . . . . ?
C23 C24 C40 C39 141.7(3) . . . . ?
C52 C54 C55 C56 -138.5(3) . . . . ?
C52 C54 C55 C48 -0.6(5) . . . . ?
C52 C51 C49 C50 143.2(3) . . . . ?
C52 C51 C49 C48 -0.4(5) . . . . ?
C52 C53 C64 C63 -0.2(4) . . . . ?
C52 C53 C64 C65 -143.2(3) . . . . ?
C52 C53 C17 C18 -2.6(5) . . . . ?
C52 C53 C17 C16 138.0(4) . . . . ?
C24 C25 C26 C13 1.4(5) . . . . ?
C24 C25 C26 C27 -138.0(3) . . . . ?
C24 C25 C30 C29 142.5(3) . . . . ?
C24 C25 C30 C39 0.0(4) . . . . ?
C24 C40 C41 C44 -0.8(5) . . . . ?
C24 C40 C41 C42 137.5(3) . . . . ?
C24 C40 C39 C30 0.1(4) . . . . ?
C24 C40 C39 C38 -143.6(3) . . . . ?
C68 C62 C63 C54 -138.8(3) . . . . ?
C68 C62 C63 C64 -0.8(5) . . . . ?
C68 C62 C61 C56 142.6(3) . . . . ?
C68 C62 C61 C60 0.0(4) . . . . ?
C68 C69 C35 C36 138.0(4) . . . . ?
C68 C69 C35 C34 -0.7(5) . . . . ?
C68 C69 C60 C61 0.1(4) . . . . ?
C68 C69 C60 C59 -142.8(3) . . . . ?
C68 C67 C65 C64 -1.0(5) . . . . ?
C68 C67 C65 C66 141.7(3) . . . . ?
C68 C67 C33 C32 -142.9(3) . . . . ?
C68 C67 C33 C34 0.0(5) . . . . ?
C14 C15 C1 C18 -134.2(3) . . . . ?
C14 C15 C1 C2 -10.9(5) . . . . ?
C14 C15 C1 C6 103.2(4) . . . . ?
C14 C31 C32 C66 -0.4(5) . . . . ?
C14 C31 C32 C33 -138.2(4) . . . . ?
C14 C31 C27 C26 0.8(4) . . . . ?
C14 C31 C27 C28 143.6(3) . . . . ?
C21 C22 C23 C12 -0.2(4) . . . . ?
C21 C22 C23 C24 -145.1(3) . . . . ?
C21 C22 C44 C45 1.5(5) . . . . ?
C21 C22 C44 C41 139.3(3) . . . . ?
C21 C2 C1 C18 -0.6(4) . . . . ?
C21 C2 C1 C15 -115.3(3) . . . . ?
C21 C2 C1 C6 123.1(3) . . . . ?
C21 C2 C3 C7 -160.2(3) . . . . ?
C21 C2 C3 C4 -56.1(4) . . . . ?
C62 C68 C69 C35 -141.8(3) . . . . ?
C62 C68 C69 C60 -0.1(4) . . . . ?
C62 C68 C67 C65 0.3(5) . . . . ?
C62 C68 C67 C33 137.9(3) . . . . ?
C62 C63 C54 C52 141.7(3) . . . . ?
C62 C63 C54 C55 -0.1(5) . . . . ?
C62 C63 C64 C53 -141.9(3) . . . . ?
C62 C63 C64 C65 0.0(5) . . . . ?
C62 C61 C56 C57 -138.5(3) . . . . ?
C62 C61 C56 C55 -0.5(5) . . . . ?
C62 C61 C60 C69 -0.1(4) . . . . ?
C62 C61 C60 C59 142.8(3) . . . . ?
C25 C24 C40 C41 -142.3(3) . . . . ?
C25 C24 C40 C39 -0.1(4) . . . . ?
C25 C26 C13 C12 -0.7(5) . . . . ?
C25 C26 C13 C14 -142.7(3) . . . . ?
C25 C26 C27 C31 142.6(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C25 C30 C29 C28 -0.5(5) . . . . ?
C25 C30 C29 C36 -139.2(3) . . . . ?
C25 C30 C39 C40 -0.1(4) . . . . ?
C25 C30 C39 C38 143.0(3) . . . . ?
C26 C25 C30 C29 0.6(5) . . . . ?
C26 C25 C30 C39 -141.8(3) . . . . ?
C57 C58 C59 C37 142.4(3) . . . . ?
C57 C58 C59 C60 -1.6(5) . . . . ?
C57 C47 C46 C45 139.0(4) . . . . ?
C57 C47 C46 C42 0.0(5) . . . . ?
C63 C62 C61 C56 -0.1(5) . . . . ?
C63 C62 C61 C60 -142.7(3) . . . . ?
C63 C54 C55 C56 -0.5(5) . . . . ?
C63 C54 C55 C48 137.4(3) . . . . ?
C63 C64 C65 C67 0.9(5) . . . . ?
C63 C64 C65 C66 -136.5(4) . . . . ?
C13 C12 C23 C22 -141.5(3) . . . . ?
C13 C12 C23 C24 2.4(5) . . . . ?
C13 C12 C2 C21 134.7(3) . . . . ?
C13 C12 C2 C1 11.8(5) . . . . ?
C13 C12 C2 C3 -104.7(4) . . . . ?
C13 C14 C15 C16 -137.6(3) . . . . ?
C13 C14 C15 C1 11.8(5) . . . . ?
C13 C14 C31 C32 143.6(3) . . . . ?
C13 C14 C31 C27 0.0(4) . . . . ?
C13 C26 C27 C31 -1.2(4) . . . . ?
C13 C26 C27 C28 -144.2(3) . . . . ?
C5 C8 C9 C10 101.0(4) . . . . ?
C5 C8 C9 C11 -133.9(4) . . . . ?
C5 C6 C7 C3 47.2(3) . . . . ?
C54 C52 C51 C19 139.0(3) . . . . ?
C54 C52 C51 C49 -0.2(5) . . . . ?
C54 C52 C53 C64 0.0(4) . . . . ?
C54 C52 C53 C17 -142.1(3) . . . . ?
C54 C63 C64 C53 0.4(4) . . . . ?
C54 C63 C64 C65 142.3(3) . . . . ?
C54 C55 C56 C57 142.6(3) . . . . ?
C54 C55 C56 C61 0.8(5) . . . . ?
C54 C55 C48 C47 -143.0(3) . . . . ?
C54 C55 C48 C49 0.0(5) . . . . ?
C30 C25 C26 C13 139.2(3) . . . . ?
C30 C25 C26 C27 -0.1(5) . . . . ?
C30 C29 C28 C27 0.0(5) . . . . ?
C30 C29 C28 C34 -142.5(3) . . . . ?
C30 C29 C36 C37 1.1(5) . . . . ?
C30 C29 C36 C35 143.9(3) . . . . ?
C55 C48 C47 C57 0.3(4) . . . . ?
C55 C48 C47 C46 143.9(3) . . . . ?
C55 C48 C49 C50 -138.6(4) . . . . ?
C55 C48 C49 C51 0.5(5) . . . . ?
C18 C19 C51 C52 -0.4(5) . . . . ?
C18 C19 C51 C49 143.1(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C18 C19 C20 C50 -141.6(3) . . . . ?
C18 C1 C6 C5 54.6(4) . . . . ?
C18 C1 C6 C7 160.7(3) . . . . ?
C50 C45 C44 C22 0.8(5) . . . . ?
C50 C45 C44 C41 -141.4(3) . . . . ?
C50 C45 C46 C47 -2.8(5) . . . . ?
C50 C45 C46 C42 140.0(4) . . . . ?
C61 C62 C63 C54 0.4(5) . . . . ?
C61 C62 C63 C64 138.4(3) . . . . ?
C19 C18 C1 C15 134.4(3) . . . . ?
C19 C18 C1 C2 12.5(5) . . . . ?
C19 C18 C1 C6 -103.8(4) . . . . ?
C19 C18 C17 C53 3.9(5) . . . . ?
C19 C18 C17 C16 -140.5(3) . . . . ?
C19 C51 C49 C50 0.3(4) . . . . ?
C19 C51 C49 C48 -143.3(3) . . . . ?
C51 C52 C54 C63 -141.3(3) . . . . ?
C51 C52 C54 C55 0.7(5) . . . . ?
C51 C52 C53 C64 142.0(3) . . . . ?
C51 C52 C53 C17 -0.1(5) . . . . ?
C51 C19 C20 C21 143.4(3) . . . . ?
C51 C19 C20 C50 1.0(4) . . . . ?
C29 C30 C39 C40 -141.3(3) . . . . ?
C29 C30 C39 C38 1.7(5) . . . . ?
C29 C28 C27 C26 0.5(5) . . . . ?
C29 C28 C27 C31 -138.4(4) . . . . ?
C29 C28 C34 C35 0.3(4) . . . . ?
C29 C28 C34 C33 143.7(3) . . . . ?
C45 C50 C20 C21 0.5(5) . . . . ?
C45 C50 C20 C19 143.2(3) . . . . ?
C45 C50 C49 C51 -145.3(3) . . . . ?
C45 C50 C49 C48 -1.8(5) . . . . ?
C45 C44 C41 C40 142.8(3) . . . . ?
C45 C44 C41 C42 -0.4(4) . . . . ?
C40 C24 C25 C26 141.8(3) . . . . ?
C40 C24 C25 C30 0.0(4) . . . . ?
C40 C41 C42 C43 1.1(5) . . . . ?
C40 C41 C42 C46 -142.6(3) . . . . ?
C8 C5 C6 C1 -98.2(4) . . . . ?
C8 C5 C6 C7 156.9(3) . . . . ?
C8 C5 C4 C3 170.9(3) . . . . ?
C53 C52 C54 C63 0.2(4) . . . . ?
C53 C52 C54 C55 142.2(3) . . . . ?
C53 C52 C51 C19 1.7(5) . . . . ?
C53 C52 C51 C49 -137.5(4) . . . . ?
C53 C64 C65 C67 138.1(4) . . . . ?
C53 C64 C65 C66 0.7(5) . . . . ?
C56 C57 C58 C43 139.0(3) . . . . ?
C56 C57 C58 C59 1.1(5) . . . . ?
C56 C57 C47 C48 0.0(4) . . . . ?
C56 C57 C47 C46 -142.6(3) . . . . ?
C56 C55 C48 C47 -0.4(4) . . . . ?
C56 C55 C48 C49 142.5(3) . . . . ?
C56 C61 C60 C69 -142.6(3) . . . . ?
C56 C61 C60 C59 0.3(5) . . . . ?
C16 C15 C1 C18 17.3(3) . . . . ?
C16 C15 C1 C2 140.6(3) . . . . ?
C16 C15 C1 C6 -105.3(3) . . . . ?
C16 C66 C32 C31 -0.6(5) . . . . ?
C16 C66 C32 C33 141.2(3) . . . . ?
C16 C66 C65 C64 -0.6(5) . . . . ?
C16 C66 C65 C67 -142.5(3) . . . . ?
C48 C55 C56 C57 0.4(4) . . . . ?
C48 C55 C56 C61 -141.3(3) . . . . ?
C48 C47 C46 C45 0.6(5) . . . . ?
C48 C47 C46 C42 -138.4(4) . . . . ?
C20 C21 C2 C12 -134.7(3) . . . . ?
C20 C21 C2 C1 -11.4(5) . . . . ?
C20 C21 C2 C3 104.8(4) . . . . ?
C20 C50 C45 C44 -1.9(5) . . . . ?
C20 C50 C45 C46 -137.4(4) . . . . ?
C20 C50 C49 C51 0.3(4) . . . . ?
C20 C50 C49 C48 143.8(3) . . . . ?
C20 C19 C51 C52 -144.3(3) . . . . ?
C20 C19 C51 C49 -0.8(4) . . . . ?
C64 C63 C54 C52 -0.4(4) . . . . ?
C64 C63 C54 C55 -142.1(3) . . . . ?
C64 C53 C17 C18 -140.7(3) . . . . ?
C64 C53 C17 C16 -0.1(5) . . . . ?
C43 C58 C59 C37 0.8(4) . . . . ?
C43 C58 C59 C60 -143.2(3) . . . . ?
C43 C42 C46 C45 -142.5(3) . . . . ?
C43 C42 C46 C47 0.4(5) . . . . ?
C43 C38 C39 C30 -138.8(4) . . . . ?
C43 C38 C39 C40 0.5(5) . . . . ?
C69 C68 C62 C63 143.2(3) . . . . ?
C69 C68 C62 C61 0.0(4) . . . . ?
C69 C68 C67 C65 -138.2(4) . . . . ?
C69 C68 C67 C33 -0.6(5) . . . . ?
C69 C35 C36 C29 -143.0(4) . . . . ?
C69 C35 C36 C37 -0.9(5) . . . . ?
C69 C35 C34 C28 142.8(4) . . . . ?
C69 C35 C34 C33 0.1(5) . . . . ?
C15 C14 C13 C12 0.4(5) . . . . ?
C15 C14 C13 C26 142.9(3) . . . . ?
C15 C14 C31 C32 -0.4(5) . . . . ?
C15 C14 C31 C27 -144.0(3) . . . . ?
C15 C16 C66 C32 2.2(5) . . . . ?
C15 C16 C66 C65 140.6(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C53 -144.7(3) . . . . ?
C15 C1 C6 C5 169.0(3) . . . . ?
C15 C1 C6 C7 -84.9(4) . . . . ?
C31 C14 C13 C12 -143.3(3) . . . . ?
C31 C14 C13 C26 -0.8(4) . . . . ?
C31 C14 C15 C16 1.9(5) . . . . ?
C31 C14 C15 C1 151.3(3) . . . . ?
C31 C32 C33 C67 142.2(3) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C58 C57 C56 C55 -142.1(3) . . . . ?
C58 C57 C56 C61 0.1(5) . . . . ?
C58 C57 C47 C48 141.6(3) . . . . ?
C58 C57 C47 C46 -1.0(5) . . . . ?
C58 C43 C42 C41 -138.6(3) . . . . ?
C58 C43 C42 C46 0.1(5) . . . . ?
C58 C43 C38 C37 0.2(4) . . . . ?
C58 C43 C38 C39 142.5(3) . . . . ?
C58 C59 C60 C61 0.9(5) . . . . ?
C58 C59 C60 C69 139.5(4) . . . . ?
C47 C57 C56 C55 -0.3(4) . . . . ?
C47 C57 C56 C61 141.9(3) . . . . ?
C47 C57 C58 C43 1.5(5) . . . . ?
C47 C57 C58 C59 -136.3(4) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C47 C48 C49 C51 138.9(4) . . . . ?
C44 C22 C23 C12 144.3(3) . . . . ?
C44 C22 C23 C24 -0.7(4) . . . . ?
C44 C22 C21 C20 -2.9(5) . . . . ?
C44 C22 C21 C2 -155.3(3) . . . . ?
C44 C45 C46 C47 -142.9(3) . . . . ?
C44 C45 C46 C42 -0.1(4) . . . . ?
C44 C41 C42 C43 144.1(3) . . . . ?
C44 C41 C42 C46 0.4(4) . . . . ?
C37 C59 C60 C61 -138.9(4) . . . . ?
C37 C59 C60 C69 -0.3(5) . . . . ?
C37 C38 C39 C30 -0.2(5) . . . . ?
C37 C38 C39 C40 139.1(4) . . . . ?
C67 C68 C62 C63 0.6(5) . . . . ?
C67 C68 C62 C61 -142.5(3) . . . . ?
C67 C68 C69 C35 1.0(5) . . . . ?
C67 C68 C69 C60 142.6(3) . . . . ?
C66 C16 C15 C14 -2.9(5) . . . . ?
C66 C16 C15 C1 -156.9(3) . . . . ?
C66 C16 C17 C18 144.5(3) . . . . ?
C66 C16 C17 C53 0.1(5) . . . . ?
C66 C32 C33 C67 0.6(4) . . . . ?
C66 C32 C33 C34 -141.5(4) . . . . ?
C41 C40 C39 C30 142.5(3) . . . . ?
C41 C40 C39 C38 -1.2(5) . . . . ?
C41 C42 C46 C45 -0.2(4) . . . . ?
C41 C42 C46 C47 142.7(3) . . . . ?
C32 C31 C27 C26 -143.6(3) . . . . ?
C32 C31 C27 C28 -0.7(5) . . . . ?
C32 C66 C65 C64 142.1(4) . . . . ?
C32 C66 C65 C67 0.3(4) . . . . ?
C2 C12 C23 C22 11.6(4) . . . . ?
C2 C12 C23 C24 155.5(3) . . . . ?
C2 C12 C13 C14 -12.2(5) . . . . ?
C2 C12 C13 C26 -150.2(3) . . . . ?
C2 C21 C20 C50 150.4(3) . . . . ?
C2 C21 C20 C19 12.0(5) . . . . ?
C2 C1 C6 C5 -69.7(3) . . . . ?
C2 C1 C6 C7 36.4(3) . . . . ?
C2 C3 C7 C6 60.0(3) . . . . ?
C2 C3 C4 C5 -71.9(4) . . . . ?
C1 C18 C19 C51 -151.3(3) . . . . ?
C1 C18 C19 C20 -13.4(5) . . . . ?
C1 C18 C17 C53 156.3(3) . . . . ?
C1 C18 C17 C16 11.8(4) . . . . ?
C1 C2 C3 C7 -37.0(3) . . . . ?
C1 C2 C3 C4 67.1(4) . . . . ?
C1 C6 C7 C3 -60.2(3) . . . . ?
C42 C43 C58 C57 -1.1(5) . . . . ?
C42 C43 C58 C59 141.9(3) . . . . ?
C42 C43 C38 C37 -141.2(4) . . . . ?
C42 C43 C38 C39 1.1(5) . . . . ?
C28 C29 C36 C37 -142.7(3) . . . . ?
C28 C29 C36 C35 0.1(4) . . . . ?
C28 C34 C33 C67 -138.5(4) . . . . ?
C28 C34 C33 C32 -1.1(5) . . . . ?
C46 C45 C44 C22 142.5(3) . . . . ?
C46 C45 C44 C41 0.3(4) . . . . ?
C59 C37 C36 C29 137.7(4) . . . . ?
C59 C37 C36 C35 -0.1(5) . . . . ?
C59 C37 C38 C43 0.3(4) . . . . ?
C59 C37 C38 C39 -142.3(4) . . . . ?
C49 C50 C45 C44 138.8(3) . . . . ?
C49 C50 C45 C46 3.3(5) . . . . ?
C49 C50 C20 C21 -143.5(3) . . . . ?
C49 C50 C20 C19 -0.8(4) . . . . ?
C49 C48 C47 C57 -142.9(3) . . . . ?
C49 C48 C47 C46 0.8(5) . . . . ?
C27 C26 C13 C12 143.3(3) . . . . ?
C27 C26 C13 C14 1.2(4) . . . . ?
C27 C31 C32 C66 138.6(4) . . . . ?
C27 C31 C32 C33 0.9(5) . . . . ?
C27 C28 C34 C35 -142.2(4) . . . . ?
C27 C28 C34 C33 1.2(5) . . . . ?
C65 C67 C33 C32 -0.5(4) . . . . ?
C65 C67 C33 C34 142.4(3) . . . . ?
C65 C66 C32 C31 -142.3(3) . . . . ?
C65 C66 C32 C33 -0.6(4) . . . . ?
C35 C69 C60 C61 142.2(3) . . . . ?
C35 C69 C60 C59 -0.7(5) . . . . ?
C35 C34 C33 C67 0.3(5) . . . . ?
C35 C34 C33 C32 137.7(4) . . . . ?
C36 C29 C28 C27 142.4(4) . . . . ?
C36 C29 C28 C34 -0.2(4) . . . . ?
C36 C37 C59 C58 -143.1(3) . . . . ?
C36 C37 C59 C60 0.7(5) . . . . ?
C36 C37 C38 C43 141.8(4) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C36 C35 C34 C28 -0.2(4) . . . . ?
C36 C35 C34 C33 -142.9(3) . . . . ?
C34 C28 C27 C26 138.5(4) . . . . ?
C34 C28 C27 C31 -0.3(5) . . . . ?
C34 C35 C36 C29 0.1(4) . . . . ?
C34 C35 C36 C37 142.2(4) . . . . ?
C60 C61 C56 C57 -0.8(5) . . . . ?
C60 C61 C56 C55 137.2(3) . . . . ?
C60 C69 C35 C36 1.3(5) . . . . ?
C60 C69 C35 C34 -137.5(4) . . . . ?
C38 C43 C58 C57 -143.6(3) . . . . ?
C38 C43 C58 C59 -0.6(4) . . . . ?
C38 C43 C42 C41 -1.9(5) . . . . ?
C38 C43 C42 C46 136.9(4) . . . . ?
C38 C37 C59 C58 -0.7(4) . . . . ?
C38 C37 C59 C60 143.1(4) . . . . ?
C38 C37 C36 C29 0.4(5) . . . . ?
C38 C37 C36 C35 -137.4(4) . . . . ?
C17 C18 C19 C51 -2.4(5) . . . . ?
C17 C18 C19 C20 135.5(4) . . . . ?
C17 C18 C1 C15 -17.6(4) . . . . ?
C17 C18 C1 C2 -139.5(3) . . . . ?
C17 C18 C1 C6 104.2(3) . . . . ?
C17 C53 C64 C63 142.7(3) . . . . ?
C17 C53 C64 C65 -0.3(5) . . . . ?
C17 C16 C15 C14 142.5(3) . . . . ?
C17 C16 C15 C1 -11.5(4) . . . . ?
C17 C16 C66 C32 -138.1(4) . . . . ?
C17 C16 C66 C65 0.2(5) . . . . ?
C39 C30 C29 C28 136.6(4) . . . . ?
C39 C30 C29 C36 -2.1(5) . . . . ?
C39 C40 C41 C44 -137.9(4) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C33 C67 C65 C64 -142.7(3) . . . . ?
C33 C67 C65 C66 0.1(4) . . . . ?
C3 C2 C1 C18 -123.1(3) . . . . ?
C3 C2 C1 C15 122.2(3) . . . . ?
C3 C2 C1 C6 0.6(3) . . . . ?
C6 C5 C8 O1 -12.8(5) . . . . ?
C6 C5 C8 C9 165.7(3) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C7 C3 C4 C5 31.2(4) . . . . ?
C4 C5 C8 O1 177.2(4) . . . . ?
C4 C5 C8 C9 -4.3(6) . . . . ?
C4 C5 C6 C1 73.8(4) . . . . ?
C4 C5 C6 C7 -31.1(4) . . . . ?
C4 C3 C7 C6 -46.7(3) . . . . ?

_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_lz20210305-1
_database_code_depnum_ccdc_archive 'CCDC 2096393'
loop_
_audit_author_name
_audit_author_address
'Zhan Liu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H15 N O3'
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.30
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H15N1O3
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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   8.91306(11)
_cell_length_b                   10.84345(15)
_cell_length_c                   14.26741(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1378.92(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9970
_cell_measurement_theta_min      4.0850
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4471
_diffrn_reflns_theta_full        70.11
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         5.12
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -13.00   1.00    2.00    --  -40.80 -57.00  90.00   97
  2  ω    -65.00  15.00   1.00    2.00    --  -40.80  38.00 -30.00   80
  3  ω     25.00 139.00   1.00    4.00    --   99.68 -15.00-180.00  114
  4  ω     35.00 109.00   1.00    4.00    --   99.68 -94.00 -90.00   74
  5  ω     17.00  91.00   1.00    4.00    --   99.68 -94.00   0.00   74
  6  ω    127.00 153.00   1.00    4.00    --   99.68 125.00  60.00   26
  7  ω     44.00  93.00   1.00    4.00    --   99.68 -30.00 -60.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157928000
_diffrn_orient_matrix_UB_12      -0.0932930000
_diffrn_orient_matrix_UB_13      -0.0808404000
_diffrn_orient_matrix_UB_21      0.0321077000
_diffrn_orient_matrix_UB_22      -0.1033638000
_diffrn_orient_matrix_UB_23      0.0713101000
_diffrn_orient_matrix_UB_31      -0.1690971000
_diffrn_orient_matrix_UB_32      -0.0283391000
_diffrn_orient_matrix_UB_33      0.0059720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2482
_reflns_number_total             2529
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.092(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C4(H4), C6(H6), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C17(H17), C14(H14), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.60741(13) 0.11467(10) 0.50979(7) 0.0506(3) Uani 1 1 d . . .
O1 O 0.50983(15) 0.68679(10) 0.43320(10) 0.0593(3) Uani 1 1 d . . .
O2 O 0.71078(18) 0.37899(12) 0.60841(8) 0.0630(4) Uani 1 1 d . . .
N1 N 0.62402(15) 0.55103(12) 0.53265(8) 0.0443(3) Uani 1 1 d . . .
C7 C 0.70295(16) 0.45369(14) 0.32080(9) 0.0387(3) Uani 1 1 d . . .
H7 H 0.7577 0.5170 0.2931 0.046 Uiso 1 1 calc R . .
C8 C 0.75881(15) 0.36204(13) 0.37216(9) 0.0350(3) Uani 1 1 d . . .
H8 H 0.8594 0.3497 0.3866 0.042 Uiso 1 1 calc R . .
C12 C 0.73398(15) 0.06094(13) 0.37114(10) 0.0353(3) Uani 1 1 d . . .
C9 C 0.62842(14) 0.28116(12) 0.40286(9) 0.0321(3) Uani 1 1 d . . .
C11 C 0.65541(14) 0.14982(12) 0.43461(9) 0.0345(3) Uani 1 1 d . . .
C10 C 0.52292(16) 0.29581(14) 0.31680(10) 0.0400(3) Uani 1 1 d . . .
H10A H 0.5627 0.2577 0.2605 0.048 Uiso 1 1 calc R . .
H10B H 0.4218 0.2668 0.3288 0.048 Uiso 1 1 calc R . .
C13 C 0.81257(17) 0.09601(15) 0.29065(10) 0.0428(3) Uani 1 1 d . . .
H13 H 0.8215 0.1791 0.2757 0.051 Uiso 1 1 calc R . .
C4 C 0.53850(14) 0.36058(13) 0.47580(9) 0.0352(3) Uani 1 1 d . . .
H4 H 0.4590 0.3120 0.5057 0.042 Uiso 1 1 calc R . .
C6 C 0.53470(17) 0.43664(14) 0.31549(10) 0.0404(3) Uani 1 1 d . . .
H6 H 0.4840 0.4784 0.2634 0.048 Uiso 1 1 calc R . .
C3 C 0.47252(15) 0.46525(13) 0.41575(10) 0.0384(3) Uani 1 1 d . . .
H3 H 0.3626 0.4638 0.4167 0.046 Uiso 1 1 calc R . .
C17 C 0.72394(18) -0.06446(15) 0.39251(11) 0.0438(3) Uani 1 1 d . . .
H17 H 0.6735 -0.0896 0.4463 0.053 Uiso 1 1 calc R . .
C5 C 0.63438(17) 0.42481(14) 0.54776(9) 0.0412(3) Uani 1 1 d . . .
C2 C 0.53239(17) 0.58189(14) 0.45851(10) 0.0423(3) Uani 1 1 d . . .
C14 C 0.87711(19) 0.00806(17) 0.23312(12) 0.0506(4) Uani 1 1 d . . .
H14 H 0.9296 0.0323 0.1799 0.061 Uiso 1 1 calc R . .
C16 C 0.7883(2) -0.15124(16) 0.33447(13) 0.0539(4) Uani 1 1 d . . .
H16 H 0.7807 -0.2345 0.3493 0.065 Uiso 1 1 calc R . .
C15 C 0.8639(2) -0.11563(16) 0.25453(12) 0.0551(4) Uani 1 1 d . . .
H15 H 0.9058 -0.1747 0.2152 0.066 Uiso 1 1 calc R . .
C1 C 0.7092(3) 0.64047(19) 0.58556(14) 0.0690(5) Uani 1 1 d . . .
H1A H 0.7072 0.6188 0.6508 0.104 Uiso 1 1 calc R . .
H1B H 0.6658 0.7208 0.5773 0.104 Uiso 1 1 calc R . .
H1C H 0.8110 0.6412 0.5637 0.104 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
O3 C11 1.2160(17) . ?
O1 C2 1.2102(19) . ?
O2 C5 1.2080(19) . ?
N1 C5 1.3886(19) . ?
N1 C2 1.3776(19) . ?
N1 C1 1.444(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.331(2) . ?
C7 C6 1.513(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.5205(18) . ?
C12 C11 1.4964(19) . ?
C12 C13 1.398(2) . ?
C12 C17 1.396(2) . ?
C9 C11 1.5137(18) . ?
C9 C10 1.5547(17) . ?
C9 C4 1.5706(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C6 1.531(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(2) . ?
C4 H4 0.9800 . ?
C4 C3 1.5388(18) . ?
C4 C5 1.507(2) . ?
C6 H6 0.9800 . ?
C6 C3 1.565(2) . ?
C3 H3 0.9800 . ?
C3 C2 1.502(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.379(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C5 N1 C1 123.07(14) . . ?
C2 N1 C5 113.46(12) . . ?
C2 N1 C1 123.34(14) . . ?
C8 C7 H7 126.1 . . ?
C8 C7 C6 107.89(13) . . ?
C6 C7 H7 126.1 . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.65(12) . . ?
C9 C8 H8 126.2 . . ?
C13 C12 C11 123.81(12) . . ?
C17 C12 C11 117.71(13) . . ?
C17 C12 C13 118.45(13) . . ?
C8 C9 C10 100.13(10) . . ?
C8 C9 C4 105.34(10) . . ?
C11 C9 C8 120.49(11) . . ?
C11 C9 C10 115.38(11) . . ?
C11 C9 C4 113.49(10) . . ?
C10 C9 C4 99.13(10) . . ?
O3 C11 C12 119.77(12) . . ?
O3 C11 C9 120.20(12) . . ?
C12 C11 C9 119.95(11) . . ?
C9 C10 H10A 112.9 . . ?
C9 C10 H10B 112.9 . . ?
H10A C10 H10B 110.3 . . ?
C6 C10 C9 94.02(11) . . ?
C6 C10 H10A 112.9 . . ?
C6 C10 H10B 112.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.55(15) . . ?
C14 C13 H13 119.7 . . ?
C9 C4 H4 111.2 . . ?
C3 C4 C9 103.33(10) . . ?
C3 C4 H4 111.2 . . ?
C5 C4 C9 114.56(11) . . ?
C5 C4 H4 111.2 . . ?
C5 C4 C3 104.78(11) . . ?
C7 C6 C10 100.91(12) . . ?
C7 C6 H6 116.0 . . ?
C7 C6 C3 106.32(11) . . ?
C10 C6 H6 116.0 . . ?
C10 C6 C3 99.34(12) . . ?
C3 C6 H6 116.0 . . ?
C4 C3 C6 103.14(11) . . ?
C4 C3 H3 111.3 . . ?
C6 C3 H3 111.3 . . ?
C2 C3 C4 105.02(12) . . ?
C2 C3 C6 114.35(12) . . ?
C2 C3 H3 111.3 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.45(15) . . ?
C16 C17 H17 119.8 . . ?
O2 C5 N1 123.65(15) . . ?
O2 C5 C4 128.15(14) . . ?
N1 C5 C4 108.19(12) . . ?
O1 C2 N1 123.77(15) . . ?
O1 C2 C3 127.67(15) . . ?
N1 C2 C3 108.53(12) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.18(16) . . ?
C15 C14 H14 119.9 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.58(16) . . ?
C15 C16 H16 119.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.77(15) . . ?
C16 C15 H15 120.1 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
C7 C8 C9 C11 160.20(12) . . . . ?
C7 C8 C9 C10 32.57(13) . . . . ?
C7 C8 C9 C4 -69.91(13) . . . . ?
C7 C6 C3 C4 -65.98(15) . . . . ?
C7 C6 C3 C2 47.46(16) . . . . ?
C8 C7 C6 C10 -32.98(15) . . . . ?
C8 C7 C6 C3 70.23(15) . . . . ?
C8 C9 C11 O3 127.03(14) . . . . ?
C8 C9 C11 C12 -56.34(16) . . . . ?
C8 C9 C10 C6 -49.04(12) . . . . ?
C8 C9 C4 C3 67.79(12) . . . . ?
C8 C9 C4 C5 -45.58(14) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C12 C17 C16 C15 0.1(2) . . . . ?
C9 C10 C6 C7 49.21(12) . . . . ?
C9 C10 C6 C3 -59.55(11) . . . . ?
C9 C4 C3 C6 -1.34(14) . . . . ?
C9 C4 C3 C2 -121.41(11) . . . . ?
C9 C4 C5 O2 -65.6(2) . . . . ?
C9 C4 C5 N1 113.30(13) . . . . ?
C11 C12 C13 C14 -177.23(14) . . . . ?
C11 C12 C17 C16 177.14(14) . . . . ?
C11 C9 C10 C6 -179.98(11) . . . . ?
C11 C9 C4 C3 -158.34(11) . . . . ?
C11 C9 C4 C5 88.29(14) . . . . ?
C10 C9 C11 O3 -112.61(14) . . . . ?
C10 C9 C11 C12 64.01(16) . . . . ?
C10 C9 C4 C3 -35.44(13) . . . . ?
C10 C9 C4 C5 -148.80(11) . . . . ?
C10 C6 C3 C4 38.38(13) . . . . ?
C10 C6 C3 C2 151.82(12) . . . . ?
C13 C12 C11 O3 -169.82(14) . . . . ?
C13 C12 C11 C9 13.53(19) . . . . ?
C13 C12 C17 C16 -1.0(2) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C4 C9 C11 O3 0.82(17) . . . . ?
C4 C9 C11 C12 177.45(11) . . . . ?
C4 C9 C10 C6 58.47(12) . . . . ?
C4 C3 C2 O1 179.51(15) . . . . ?
C4 C3 C2 N1 1.10(14) . . . . ?
C6 C7 C8 C9 -0.15(15) . . . . ?
C6 C3 C2 O1 67.19(19) . . . . ?
C6 C3 C2 N1 -111.22(13) . . . . ?
C3 C4 C5 O2 -178.12(16) . . . . ?
C3 C4 C5 N1 0.79(15) . . . . ?
C17 C12 C11 O3 12.15(19) . . . . ?
C17 C12 C11 C9 -164.49(12) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
C17 C16 C15 C14 0.9(3) . . . . ?
C5 N1 C2 O1 -179.13(15) . . . . ?
C5 N1 C2 C3 -0.65(16) . . . . ?
C5 C4 C3 C6 118.94(12) . . . . ?
C5 C4 C3 C2 -1.13(14) . . . . ?
C2 N1 C5 O2 178.87(15) . . . . ?
C2 N1 C5 C4 -0.11(16) . . . . ?
C1 N1 C5 O2 2.8(3) . . . . ?
C1 N1 C5 C4 -176.14(15) . . . . ?
C1 N1 C2 O1 -3.1(2) . . . . ?
C1 N1 C2 C3 175.36(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 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.512
####################################################################### 
# 
# 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_lz20210305-2
_database_code_depnum_ccdc_archive 'CCDC 2096387'
loop_
_audit_author_name
_audit_author_address
'Zhan Liu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H15 N O3'
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H15N1O3
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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   12.19847(17)
_cell_length_b                   8.86563(12)
_cell_length_c                   25.6419(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2773.10(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1180
_cell_measurement_theta_min      5.0050
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9315
_diffrn_reflns_theta_full        70.03
_diffrn_reflns_theta_max         70.03
_diffrn_reflns_theta_min         3.45
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  38.00   1.00    2.00    --  -40.80   0.00 -30.00  145
  2  ω     68.00 118.00   1.00    2.00    --   40.80 178.00-150.00   50
  3  ω    105.00 165.00   1.00    4.00    --   99.68 125.00-120.00   60
  4  ω     28.00 104.00   1.00    4.00    --   99.68 -94.00-180.00   76
  5  ω     72.00 175.00   1.00    4.00    --   99.68  30.00-120.00  103
  6  ω     95.00 134.00   1.00    4.00    --   99.68 125.00 120.00   39
  7  ω     31.00  99.00   1.00    4.00    --   99.68-125.00 120.00   68
  8  ω     73.00 104.00   1.00    4.00    --   99.68  30.00-150.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0215739000
_diffrn_orient_matrix_UB_12      0.0437392000
_diffrn_orient_matrix_UB_13      0.0572472000
_diffrn_orient_matrix_UB_21      -0.1244649000
_diffrn_orient_matrix_UB_22      0.0049854000
_diffrn_orient_matrix_UB_23      0.0101537000
_diffrn_orient_matrix_UB_31      0.0019505000
_diffrn_orient_matrix_UB_32      -0.1680352000
_diffrn_orient_matrix_UB_33      0.0151423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2386
_reflns_number_total             2594
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0736P)²+0.6119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C6(H6), C3(H3), C4(H4), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C13(H13), C16(H16), C15(H15), C14(H14)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.61072(9) -0.01399(12) 0.60497(4) 0.0561(3) Uani 1 1 d . . .
O3 O 0.47947(10) 0.56134(14) 0.66428(4) 0.0646(4) Uani 1 1 d . . .
O1 O 0.63908(10) 0.34001(15) 0.73177(5) 0.0702(4) Uani 1 1 d . . .
N1 N 0.64927(9) 0.16190(13) 0.66750(5) 0.0441(3) Uani 1 1 d . . .
C12 C 0.40971(11) 0.55832(15) 0.57879(5) 0.0399(3) Uani 1 1 d . . .
C7 C 0.40228(10) 0.33073(16) 0.64176(5) 0.0397(3) Uani 1 1 d . . .
C8 C 0.39479(11) 0.21153(16) 0.60990(5) 0.0435(3) Uani 1 1 d . . .
H8 H 0.4024 0.2132 0.5738 0.052 Uiso 1 1 calc R . .
C5 C 0.58422(11) 0.05452(14) 0.64374(5) 0.0405(3) Uani 1 1 d . . .
C11 C 0.43445(11) 0.48726(16) 0.63033(5) 0.0413(3) Uani 1 1 d . . .
C17 C 0.33266(13) 0.50232(17) 0.54399(5) 0.0477(4) Uani 1 1 d . . .
H17 H 0.2959 0.4130 0.5514 0.057 Uiso 1 1 calc R . .
C2 C 0.59674(12) 0.23916(18) 0.70721(5) 0.0461(4) Uani 1 1 d . . .
C6 C 0.38389(11) 0.27297(18) 0.69712(5) 0.0465(4) Uani 1 1 d . . .
H6 H 0.3604 0.3485 0.7227 0.056 Uiso 1 1 calc R . .
C3 C 0.48391(11) 0.17349(18) 0.71333(5) 0.0465(4) Uani 1 1 d . . .
H3 H 0.4739 0.1354 0.7489 0.056 Uiso 1 1 calc R . .
C4 C 0.47913(11) 0.04283(16) 0.67408(6) 0.0451(4) Uani 1 1 d . . .
H4 H 0.4746 -0.0543 0.6922 0.054 Uiso 1 1 calc R . .
C13 C 0.46310(13) 0.69284(17) 0.56688(6) 0.0531(4) Uani 1 1 d . . .
H13 H 0.5144 0.7320 0.5901 0.064 Uiso 1 1 calc R . .
C9 C 0.37194(12) 0.07436(17) 0.64273(6) 0.0500(4) Uani 1 1 d . . .
H9 H 0.3397 -0.0122 0.6245 0.060 Uiso 1 1 calc R . .
C16 C 0.31051(15) 0.5793(2) 0.49821(6) 0.0619(5) Uani 1 1 d . . .
H16 H 0.2586 0.5418 0.4750 0.074 Uiso 1 1 calc R . .
C10 C 0.30140(12) 0.1460(2) 0.68577(7) 0.0593(4) Uani 1 1 d . . .
H10A H 0.2902 0.0795 0.7153 0.071 Uiso 1 1 calc R . .
H10B H 0.2316 0.1832 0.6730 0.071 Uiso 1 1 calc R . .
C1 C 0.76160(13) 0.1922(2) 0.65186(8) 0.0647(5) Uani 1 1 d . . .
H1A H 0.7842 0.1191 0.6264 0.097 Uiso 1 1 calc R . .
H1B H 0.8087 0.1862 0.6818 0.097 Uiso 1 1 calc R . .
H1C H 0.7661 0.2915 0.6370 0.097 Uiso 1 1 calc R . .
C15 C 0.36531(18) 0.7114(2) 0.48702(7) 0.0701(5) Uani 1 1 d . . .
H15 H 0.3510 0.7623 0.4561 0.084 Uiso 1 1 calc R . .
C14 C 0.44115(18) 0.7681(2) 0.52159(7) 0.0684(5) Uani 1 1 d . . .
H14 H 0.4775 0.8577 0.5141 0.082 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
O2 C5 1.2091(17) . ?
O3 C11 1.2210(17) . ?
O1 C2 1.2094(19) . ?
N1 C5 1.3808(18) . ?
N1 C2 1.3845(18) . ?
N1 C1 1.4529(18) . ?
C12 C11 1.4948(18) . ?
C12 C17 1.388(2) . ?
C12 C13 1.393(2) . ?
C7 C8 1.339(2) . ?
C7 C11 1.472(2) . ?
C7 C6 1.5257(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.505(2) . ?
C5 C4 1.5031(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(2) . ?
C2 C3 1.503(2) . ?
C6 H6 0.9800 . ?
C6 C3 1.5619(19) . ?
C6 C10 1.538(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.536(2) . ?
C4 H4 0.9800 . ?
C4 C9 1.5601(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.537(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.376(3) . ?
C14 H14 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
C5 N1 C2 113.55(11) . . ?
C5 N1 C1 123.22(13) . . ?
C2 N1 C1 123.22(13) . . ?
C17 C12 C11 123.67(12) . . ?
C17 C12 C13 118.82(13) . . ?
C13 C12 C11 117.41(13) . . ?
C8 C7 C11 129.87(12) . . ?
C8 C7 C6 107.02(12) . . ?
C11 C7 C6 122.75(12) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.01(12) . . ?
C9 C8 H8 126.0 . . ?
O2 C5 N1 123.74(13) . . ?
O2 C5 C4 128.23(13) . . ?
N1 C5 C4 108.02(12) . . ?
O3 C11 C12 119.64(13) . . ?
O3 C11 C7 119.02(13) . . ?
C7 C11 C12 121.31(11) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.08(15) . . ?
C16 C17 H17 120.0 . . ?
O1 C2 N1 123.44(14) . . ?
O1 C2 C3 128.55(14) . . ?
N1 C2 C3 108.00(12) . . ?
C7 C6 H6 115.8 . . ?
C7 C6 C3 108.80(11) . . ?
C7 C6 C10 99.55(12) . . ?
C3 C6 H6 115.8 . . ?
C10 C6 H6 115.8 . . ?
C10 C6 C3 98.53(12) . . ?
C2 C3 C6 117.96(12) . . ?
C2 C3 H3 110.2 . . ?
C2 C3 C4 104.99(11) . . ?
C6 C3 H3 110.2 . . ?
C4 C3 C6 102.81(11) . . ?
C4 C3 H3 110.2 . . ?
C5 C4 C3 104.76(11) . . ?
C5 C4 H4 110.7 . . ?
C5 C4 C9 115.84(12) . . ?
C3 C4 H4 110.7 . . ?
C3 C4 C9 103.56(12) . . ?
C9 C4 H4 110.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.86(16) . . ?
C14 C13 H13 119.6 . . ?
C8 C9 C4 106.13(11) . . ?
C8 C9 H9 116.2 . . ?
C8 C9 C10 99.87(12) . . ?
C4 C9 H9 116.2 . . ?
C10 C9 C4 99.98(12) . . ?
C10 C9 H9 116.2 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.03(16) . . ?
C15 C16 H16 120.0 . . ?
C6 C10 H10A 112.9 . . ?
C6 C10 H10B 112.9 . . ?
C9 C10 C6 94.13(11) . . ?
C9 C10 H10A 112.9 . . ?
C9 C10 H10B 112.9 . . ?
H10A C10 H10B 110.3 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.13(15) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 120.08(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?

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
O2 C5 C4 C3 -170.93(13) . . . . ?
O2 C5 C4 C9 -57.55(19) . . . . ?
O1 C2 C3 C6 69.9(2) . . . . ?
O1 C2 C3 C4 -176.40(15) . . . . ?
N1 C5 C4 C3 8.37(14) . . . . ?
N1 C5 C4 C9 121.76(13) . . . . ?
N1 C2 C3 C6 -110.94(14) . . . . ?
N1 C2 C3 C4 2.77(14) . . . . ?
C12 C17 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C7 C8 C9 C4 -69.76(14) . . . . ?
C7 C8 C9 C10 33.74(14) . . . . ?
C7 C6 C3 C2 52.14(17) . . . . ?
C7 C6 C3 C4 -62.76(14) . . . . ?
C7 C6 C10 C9 50.64(13) . . . . ?
C8 C7 C11 O3 -149.68(15) . . . . ?
C8 C7 C11 C12 32.4(2) . . . . ?
C8 C7 C6 C3 69.00(14) . . . . ?
C8 C7 C6 C10 -33.48(14) . . . . ?
C8 C9 C10 C6 -50.94(13) . . . . ?
C5 N1 C2 O1 -178.06(14) . . . . ?
C5 N1 C2 C3 2.72(16) . . . . ?
C5 C4 C9 C8 -43.79(17) . . . . ?
C5 C4 C9 C10 -147.20(13) . . . . ?
C11 C12 C17 C16 176.62(14) . . . . ?
C11 C12 C13 C14 -177.06(15) . . . . ?
C11 C7 C8 C9 173.04(13) . . . . ?
C11 C7 C6 C3 -104.76(15) . . . . ?
C11 C7 C6 C10 152.76(12) . . . . ?
C17 C12 C11 O3 -160.37(14) . . . . ?
C17 C12 C11 C7 17.5(2) . . . . ?
C17 C12 C13 C14 -0.6(2) . . . . ?
C17 C16 C15 C14 -0.8(3) . . . . ?
C2 N1 C5 O2 172.15(13) . . . . ?
C2 N1 C5 C4 -7.19(15) . . . . ?
C2 C3 C4 C5 -6.62(14) . . . . ?
C2 C3 C4 C9 -128.43(11) . . . . ?
C6 C7 C8 C9 -0.13(14) . . . . ?
C6 C7 C11 O3 22.54(19) . . . . ?
C6 C7 C11 C12 -155.38(12) . . . . ?
C6 C3 C4 C5 117.34(11) . . . . ?
C6 C3 C4 C9 -4.47(13) . . . . ?
C3 C6 C10 C9 -60.19(12) . . . . ?
C3 C4 C9 C8 70.28(14) . . . . ?
C3 C4 C9 C10 -33.13(13) . . . . ?
C4 C9 C10 C6 57.53(13) . . . . ?
C13 C12 C11 O3 15.9(2) . . . . ?
C13 C12 C11 C7 -166.22(12) . . . . ?
C13 C12 C17 C16 0.4(2) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C10 C6 C3 C2 155.33(13) . . . . ?
C10 C6 C3 C4 40.43(12) . . . . ?
C1 N1 C5 O2 -7.1(2) . . . . ?
C1 N1 C5 C4 173.57(14) . . . . ?
C1 N1 C2 O1 1.2(2) . . . . ?
C1 N1 C2 C3 -178.04(14) . . . . ?

_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 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.471
