# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1892154'
loop_
_audit_author_name
_audit_author_address
' Wenlong Liu'
;School of Chemistry and Chemical Engineering, Yangzhou University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H29 N O5'
_chemical_formula_sum            'C41 H29 N O5'
_chemical_formula_weight         615.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0875(14)
_cell_length_b                   11.2228(12)
_cell_length_c                   25.651(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.141(4)
_cell_angle_gamma                90
_cell_volume                     3159.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6350
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29482
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6196
_reflns_number_gt                3482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+1.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6196
_refine_ls_number_parameters     426
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5488(4) 0.5231(5) 0.25401(15) 0.0989(11) Uani 1 1 d . U . . .
H1 H 0.5320 0.6042 0.2513 0.119 Uiso 1 1 calc R U . . .
C2 C 0.6714(4) 0.4819(6) 0.25490(19) 0.1221(14) Uani 1 1 d . U . . .
H2 H 0.7344 0.5356 0.2528 0.147 Uiso 1 1 calc R U . . .
C3 C 0.6937(5) 0.3655(7) 0.2588(2) 0.1313(15) Uani 1 1 d . U . . .
H3 H 0.7726 0.3384 0.2579 0.158 Uiso 1 1 calc R U . . .
C4 C 0.6052(5) 0.2854(6) 0.2638(2) 0.1407(15) Uani 1 1 d . U . . .
H4 H 0.6236 0.2048 0.2680 0.169 Uiso 1 1 calc R U . . .
C5 C 0.4856(4) 0.3254(4) 0.2627(2) 0.1155(12) Uani 1 1 d . U . . .
H5 H 0.4242 0.2705 0.2658 0.139 Uiso 1 1 calc R U . . .
C6 C 0.4567(3) 0.4441(3) 0.25710(12) 0.0634(8) Uani 1 1 d . U . . .
C7 C 0.3283(3) 0.4837(3) 0.25693(10) 0.0513(7) Uani 1 1 d . U . . .
H7A H 0.2944 0.4419 0.2846 0.062 Uiso 1 1 calc R U . . .
H7B H 0.3280 0.5682 0.2650 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1929(3) 0.3582(2) 0.19535(10) 0.0457(7) Uani 1 1 d . . . . .
C9 C 0.1143(2) 0.3672(2) 0.14055(10) 0.0400(7) Uani 1 1 d . . . . .
C10 C 0.1377(2) 0.4938(2) 0.12537(10) 0.0397(6) Uani 1 1 d . . . . .
C11 C 0.0935(3) 0.5577(3) 0.08098(11) 0.0493(7) Uani 1 1 d . . . . .
H11 H 0.0405 0.5219 0.0542 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1285(3) 0.6769(3) 0.07612(11) 0.0558(8) Uani 1 1 d . . . . .
C13 C 0.0801(4) 0.7485(3) 0.02805(14) 0.0882(12) Uani 1 1 d . . . . .
H13A H 0.1240 0.8223 0.0283 0.132 Uiso 1 1 calc R U . . .
H13B H -0.0049 0.7647 0.0282 0.132 Uiso 1 1 calc R U . . .
H13C H 0.0904 0.7042 -0.0030 0.132 Uiso 1 1 calc R U . . .
C14 C 0.2091(3) 0.7249(3) 0.11646(12) 0.0596(9) Uani 1 1 d . . . . .
H14 H 0.2329 0.8038 0.1136 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2567(3) 0.6612(2) 0.16122(11) 0.0534(8) Uani 1 1 d . . . . .
H15 H 0.3128 0.6956 0.1873 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2184(2) 0.5465(2) 0.16555(10) 0.0382(6) Uani 1 1 d . . . . .
C17 C 0.5754(3) 0.4956(3) 0.10965(14) 0.0678(9) Uani 1 1 d . . . . .
H17 H 0.5210 0.4911 0.1340 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6688(3) 0.5785(3) 0.11645(17) 0.0818(11) Uani 1 1 d . . . . .
H18 H 0.6771 0.6290 0.1455 0.098 Uiso 1 1 calc R U . . .
C19 C 0.7488(3) 0.5865(4) 0.08066(18) 0.0833(11) Uani 1 1 d . . . . .
H19 H 0.8108 0.6430 0.0851 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7376(3) 0.5110(4) 0.03808(16) 0.0836(12) Uani 1 1 d . . . . .
H20 H 0.7919 0.5161 0.0137 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6454(3) 0.4275(3) 0.03170(13) 0.0669(9) Uani 1 1 d . . . . .
H21 H 0.6389 0.3756 0.0032 0.080 Uiso 1 1 calc R U . . .
C22 C 0.5627(3) 0.4200(3) 0.06709(11) 0.0484(7) Uani 1 1 d . . . . .
C23 C 0.4642(3) 0.3279(3) 0.05766(11) 0.0514(8) Uani 1 1 d . . . . .
C24 C 0.3579(3) 0.3397(3) 0.08456(10) 0.0479(7) Uani 1 1 d . . . . .
H24 H 0.3521 0.4089 0.1040 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3765(3) 0.0528(3) 0.14318(11) 0.0539(8) Uani 1 1 d . . . . .
H25 H 0.3424 0.1128 0.1614 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4529(3) -0.0302(3) 0.17037(13) 0.0637(9) Uani 1 1 d . . . . .
H26 H 0.4701 -0.0257 0.2069 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5036(3) -0.1194(3) 0.14403(16) 0.0699(10) Uani 1 1 d . . . . .
H27 H 0.5545 -0.1756 0.1626 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4787(3) -0.1252(3) 0.08988(15) 0.0685(9) Uani 1 1 d . . . . .
H28 H 0.5137 -0.1849 0.0719 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4028(3) -0.0434(3) 0.06244(12) 0.0567(8) Uani 1 1 d . . . . .
H29 H 0.3864 -0.0485 0.0259 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3502(2) 0.0468(2) 0.08855(10) 0.0440(7) Uani 1 1 d . . . . .
C31 C 0.2609(3) 0.1341(2) 0.05915(10) 0.0449(7) Uani 1 1 d . . . . .
C32 C 0.2658(3) 0.2588(2) 0.08391(9) 0.0418(7) Uani 1 1 d . . . . .
C33 C 0.0856(3) 0.1728(2) 0.09282(10) 0.0413(7) Uani 1 1 d . . . . .
C34 C 0.1541(2) 0.2711(2) 0.10585(10) 0.0392(6) Uani 1 1 d . . . . .
C35 C -0.0187(3) 0.3510(3) 0.15185(11) 0.0512(8) Uani 1 1 d . . . . .
C36 C -0.0890(3) 0.2445(2) 0.13161(10) 0.0456(7) Uani 1 1 d . . . . .
C37 C -0.2097(3) 0.2345(3) 0.13967(12) 0.0606(8) Uani 1 1 d . . . . .
H37 H -0.2458 0.2950 0.1569 0.073 Uiso 1 1 calc R U . . .
C38 C -0.2766(3) 0.1343(3) 0.12207(13) 0.0710(10) Uani 1 1 d . . . . .
H38 H -0.3572 0.1271 0.1279 0.085 Uiso 1 1 calc R U . . .
C39 C -0.2241(3) 0.0461(3) 0.09619(13) 0.0706(10) Uani 1 1 d . . . . .
H39 H -0.2694 -0.0211 0.0849 0.085 Uiso 1 1 calc R U . . .
C40 C -0.1061(3) 0.0549(3) 0.08665(12) 0.0601(9) Uani 1 1 d . . . . .
H40 H -0.0721 -0.0053 0.0685 0.072 Uiso 1 1 calc R U . . .
C41 C -0.0371(3) 0.1543(2) 0.10419(10) 0.0435(7) Uani 1 1 d . . . . .
N1 N 0.2495(2) 0.46300(19) 0.20660(8) 0.0423(6) Uani 1 1 d . . . . .
O1 O 0.1991(2) 0.27032(19) 0.22337(8) 0.0718(7) Uani 1 1 d . . . . .
O2 O 0.4744(2) 0.2471(2) 0.02586(9) 0.0731(7) Uani 1 1 d . . . . .
O3 O 0.2627(2) 0.1360(2) 0.00497(7) 0.0588(6) Uani 1 1 d . . . . .
H3A H 0.3305 0.1565 -0.0010 0.088 Uiso 1 1 calc R U . . .
O4 O 0.13832(17) 0.09053(16) 0.06450(7) 0.0493(5) Uani 1 1 d . . . . .
O5 O -0.0599(2) 0.4247(2) 0.17939(10) 0.0826(8) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.364(5) . ?
C1 C2 1.433(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.330(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.350(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(4) . ?
C7 N1 1.471(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.217(3) . ?
C8 N1 1.345(3) . ?
C8 C9 1.549(4) . ?
C9 C34 1.504(4) . ?
C9 C10 1.505(4) . ?
C9 C35 1.553(4) . ?
C10 C11 1.376(4) . ?
C10 C16 1.397(4) . ?
C11 C12 1.403(4) . ?
C11 H11 0.9300 . ?
C12 C14 1.378(4) . ?
C12 C13 1.506(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 N1 1.415(3) . ?
C17 C22 1.374(4) . ?
C17 C18 1.384(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.498(4) . ?
C23 O2 1.235(3) . ?
C23 C24 1.453(4) . ?
C24 C32 1.364(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 C30 1.392(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.515(4) . ?
C31 O3 1.393(3) . ?
C31 O4 1.469(3) . ?
C31 C32 1.536(4) . ?
C32 C34 1.438(4) . ?
C33 C34 1.354(4) . ?
C33 O4 1.357(3) . ?
C33 C41 1.446(4) . ?
C35 O5 1.217(3) . ?
C35 C36 1.480(4) . ?
C36 C37 1.388(4) . ?
C36 C41 1.402(4) . ?
C37 C38 1.387(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(4) . ?
C40 H40 0.9300 . ?
O3 H3A 0.8200 . ?

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
C6 C1 C2 120.4(5) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 C7 121.9(4) . . ?
C5 C6 C7 119.9(3) . . ?
N1 C7 C6 113.8(2) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O1 C8 N1 126.6(3) . . ?
O1 C8 C9 124.5(2) . . ?
N1 C8 C9 108.9(2) . . ?
C34 C9 C10 116.6(2) . . ?
C34 C9 C8 108.4(2) . . ?
C10 C9 C8 101.6(2) . . ?
C34 C9 C35 113.1(2) . . ?
C10 C9 C35 111.2(2) . . ?
C8 C9 C35 104.5(2) . . ?
C11 C10 C16 120.3(3) . . ?
C11 C10 C9 130.7(3) . . ?
C16 C10 C9 109.0(2) . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C14 C12 C11 117.7(3) . . ?
C14 C12 C13 121.6(3) . . ?
C11 C12 C13 120.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 123.3(3) . . ?
C12 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 117.7(3) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C10 120.9(3) . . ?
C15 C16 N1 129.7(2) . . ?
C10 C16 N1 109.4(2) . . ?
C22 C17 C18 120.4(3) . . ?
C22 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 118.7(3) . . ?
C17 C22 C23 123.0(3) . . ?
C21 C22 C23 118.2(3) . . ?
O2 C23 C24 122.5(3) . . ?
O2 C23 C22 118.7(3) . . ?
C24 C23 C22 118.8(3) . . ?
C32 C24 C23 126.0(3) . . ?
C32 C24 H24 117.0 . . ?
C23 C24 H24 117.0 . . ?
C26 C25 C30 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C30 C25 H25 119.9 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C31 121.4(3) . . ?
C25 C30 C31 119.9(2) . . ?
O3 C31 O4 104.1(2) . . ?
O3 C31 C30 114.0(2) . . ?
O4 C31 C30 106.6(2) . . ?
O3 C31 C32 113.2(2) . . ?
O4 C31 C32 104.1(2) . . ?
C30 C31 C32 113.6(2) . . ?
C24 C32 C34 128.0(3) . . ?
C24 C32 C31 126.5(3) . . ?
C34 C32 C31 105.5(2) . . ?
C34 C33 O4 114.7(2) . . ?
C34 C33 C41 125.3(2) . . ?
O4 C33 C41 120.0(2) . . ?
C33 C34 C32 108.0(2) . . ?
C33 C34 C9 121.9(2) . . ?
C32 C34 C9 129.9(2) . . ?
O5 C35 C36 122.0(3) . . ?
O5 C35 C9 118.2(3) . . ?
C36 C35 C9 119.7(2) . . ?
C37 C36 C41 119.3(3) . . ?
C37 C36 C35 118.9(3) . . ?
C41 C36 C35 121.8(3) . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C36 119.7(3) . . ?
C40 C41 C33 122.7(3) . . ?
C36 C41 C33 117.6(2) . . ?
C8 N1 C16 111.2(2) . . ?
C8 N1 C7 121.8(2) . . ?
C16 N1 C7 126.9(2) . . ?
C31 O3 H3A 109.5 . . ?
C33 O4 C31 107.35(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.82 1.93 2.644(3) 144.3 .

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.045


####################################################################### 
# 
# 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_2f
_database_code_depnum_ccdc_archive 'CCDC 1892156'
loop_
_audit_author_name
_audit_author_address
' Wenlong Liu'
;School of Chemistry and Chemical Engineering, Yangzhou University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H30 Cl N O6'
_chemical_formula_sum            'C39 H30 Cl N O6'
_chemical_formula_weight         644.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.851(3)
_cell_length_b                   9.689(4)
_cell_length_c                   19.549(7)
_cell_angle_alpha                95.910(12)
_cell_angle_beta                 96.198(10)
_cell_angle_gamma                100.149(11)
_cell_volume                     1627.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25260
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7396
_reflns_number_gt                5476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.3893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2124(3) -0.0875(3) -0.04760(11) 0.0955(8) Uani 1 1 d . . . . .
H1A H 0.1692 -0.0066 -0.0578 0.143 Uiso 1 1 calc R U . . .
H1B H 0.1814 -0.1612 -0.0859 0.143 Uiso 1 1 calc R U . . .
H1C H 0.3233 -0.0618 -0.0401 0.143 Uiso 1 1 calc R U . . .
C2 C 0.1546(3) -0.1393(2) 0.01698(9) 0.0651(5) Uani 1 1 d . . . . .
H2A H 0.1937 -0.2243 0.0253 0.078 Uiso 1 1 calc R U . . .
H2B H 0.0425 -0.1640 0.0091 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2027(2) -0.03178(19) 0.08091(8) 0.0502(4) Uani 1 1 d . . . . .
H3A H 0.1617 0.0526 0.0731 0.060 Uiso 1 1 calc R U . . .
H3B H 0.3147 -0.0056 0.0884 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1464(2) -0.08666(17) 0.14559(8) 0.0441(4) Uani 1 1 d . . . . .
H4A H 0.0344 -0.1132 0.1381 0.053 Uiso 1 1 calc R U . . .
H4B H 0.1878 -0.1707 0.1535 0.053 Uiso 1 1 calc R U . . .
C5 C 0.09452(17) 0.09677(16) 0.23487(7) 0.0357(3) Uani 1 1 d . . . . .
C6 C 0.18502(15) 0.19190(15) 0.30047(7) 0.0314(3) Uani 1 1 d . . . . .
C7 C 0.34764(16) 0.16144(15) 0.29870(7) 0.0327(3) Uani 1 1 d . . . . .
C8 C 0.48192(17) 0.21528(16) 0.34346(8) 0.0385(3) Uani 1 1 d . . . . .
H8 H 0.4850 0.2857 0.3800 0.046 Uiso 1 1 calc R U . . .
C9 C 0.61191(18) 0.15924(18) 0.33136(9) 0.0465(4) Uani 1 1 d . . . . .
C10 C 0.6101(2) 0.05707(19) 0.27665(10) 0.0518(4) Uani 1 1 d . . . . .
H10 H 0.7003 0.0241 0.2694 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4742(2) 0.00258(18) 0.23201(9) 0.0493(4) Uani 1 1 d . . . . .
H11 H 0.4720 -0.0670 0.1952 0.059 Uiso 1 1 calc R U . . .
C12 C 0.34244(17) 0.05514(16) 0.24406(8) 0.0369(3) Uani 1 1 d . . . . .
C13 C 0.12972(16) 0.11863(16) 0.36249(7) 0.0350(3) Uani 1 1 d . . . . .
C14 C 0.15625(16) 0.20581(16) 0.43061(7) 0.0353(3) Uani 1 1 d . . . . .
C15 C 0.1495(2) 0.14147(19) 0.49102(8) 0.0490(4) Uani 1 1 d . . . . .
H15 H 0.1360 0.0436 0.4887 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1628(2) 0.2229(2) 0.55428(9) 0.0611(5) Uani 1 1 d . . . . .
H16 H 0.1597 0.1801 0.5947 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1807(2) 0.3678(2) 0.55759(9) 0.0615(5) Uani 1 1 d . . . . .
H17 H 0.1874 0.4221 0.6003 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1887(2) 0.43340(19) 0.49813(8) 0.0482(4) Uani 1 1 d . . . . .
H18 H 0.2011 0.5313 0.5011 0.058 Uiso 1 1 calc R U . . .
C19 C 0.17827(16) 0.35324(16) 0.43365(7) 0.0349(3) Uani 1 1 d . . . . .
C20 C 0.18357(16) 0.41849(15) 0.36952(7) 0.0333(3) Uani 1 1 d . . . . .
C21 C 0.17854(15) 0.34859(15) 0.30544(7) 0.0312(3) Uani 1 1 d . . . . .
C22 C 0.3400(2) 0.6455(2) 0.39116(10) 0.0591(5) Uani 1 1 d . . . . .
C23 C 0.3351(3) 0.7986(2) 0.40456(14) 0.0932(8) Uani 1 1 d . . . . .
H23A H 0.2785 0.8144 0.4429 0.140 Uiso 1 1 calc R U . . .
H23B H 0.2849 0.8281 0.3641 0.140 Uiso 1 1 calc R U . . .
H23C H 0.4387 0.8520 0.4153 0.140 Uiso 1 1 calc R U . . .
C24 C 0.2023(2) 0.4066(2) -0.00984(9) 0.0544(4) Uani 1 1 d . . . . .
H24 H 0.1136 0.4456 -0.0147 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2698(3) 0.3716(2) -0.06722(10) 0.0710(6) Uani 1 1 d . . . . .
H25 H 0.2255 0.3842 -0.1109 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4023(3) 0.3182(3) -0.06018(12) 0.0821(7) Uani 1 1 d . . . . .
H26 H 0.4492 0.2960 -0.0991 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4672(3) 0.2970(3) 0.00413(13) 0.0813(7) Uani 1 1 d . . . . .
H27 H 0.5581 0.2612 0.0085 0.098 Uiso 1 1 calc R U . . .
C28 C 0.3971(2) 0.3289(2) 0.06248(10) 0.0583(5) Uani 1 1 d . . . . .
H28 H 0.4398 0.3127 0.1059 0.070 Uiso 1 1 calc R U . . .
C29 C 0.26460(18) 0.38439(17) 0.05580(8) 0.0419(4) Uani 1 1 d . . . . .
C30 C 0.18687(19) 0.42602(18) 0.11617(8) 0.0452(4) Uani 1 1 d . . . . .
C31 C 0.21656(18) 0.36593(17) 0.18219(8) 0.0411(4) Uani 1 1 d . . . . .
H31 H 0.2654 0.2884 0.1820 0.049 Uiso 1 1 calc R U . . .
C32 C 0.17534(16) 0.41953(16) 0.24220(7) 0.0347(3) Uani 1 1 d . . . . .
C33 C 0.12055(18) 0.56062(16) 0.24447(7) 0.0387(3) Uani 1 1 d . . . . .
C34 C -0.04668(18) 0.55939(16) 0.24585(7) 0.0370(3) Uani 1 1 d . . . . .
C35 C -0.15588(19) 0.43423(18) 0.23372(8) 0.0456(4) Uani 1 1 d . . . . .
H35 H -0.1241 0.3481 0.2259 0.055 Uiso 1 1 calc R U . . .
C36 C -0.3116(2) 0.4377(2) 0.23330(10) 0.0570(5) Uani 1 1 d . . . . .
H36 H -0.3841 0.3539 0.2246 0.068 Uiso 1 1 calc R U . . .
C37 C -0.3594(2) 0.5640(3) 0.24570(10) 0.0636(5) Uani 1 1 d . . . . .
H37 H -0.4641 0.5659 0.2455 0.076 Uiso 1 1 calc R U . . .
C38 C -0.2515(2) 0.6886(2) 0.25845(9) 0.0613(5) Uani 1 1 d . . . . .
H38 H -0.2842 0.7741 0.2670 0.074 Uiso 1 1 calc R U . . .
C39 C -0.0961(2) 0.68730(18) 0.25858(8) 0.0483(4) Uani 1 1 d . . . . .
H39 H -0.0243 0.7716 0.2672 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78376(5) 0.22266(6) 0.38699(3) 0.07486(18) Uani 1 1 d . . . . .
N1 N 0.19253(14) 0.01802(13) 0.20741(6) 0.0384(3) Uani 1 1 d . . . . .
O1 O -0.04061(12) 0.08966(13) 0.21347(6) 0.0489(3) Uani 1 1 d . . . . .
O2 O 0.07350(15) -0.00592(12) 0.35455(6) 0.0556(3) Uani 1 1 d . . . . .
O3 O 0.19221(13) 0.56428(11) 0.37860(5) 0.0426(3) Uani 1 1 d . . . . .
O4 O 0.45044(18) 0.59307(17) 0.39090(11) 0.0935(6) Uani 1 1 d . . . . .
O5 O 0.21602(14) 0.66850(12) 0.24638(6) 0.0552(3) Uani 1 1 d . . . . .
O6 O 0.09448(18) 0.50534(17) 0.11091(6) 0.0726(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.512(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.513(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.520(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.4667(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O1 1.2112(18) . ?
C5 N1 1.3684(19) . ?
C5 C6 1.553(2) . ?
C6 C7 1.523(2) . ?
C6 C21 1.523(2) . ?
C6 C13 1.548(2) . ?
C7 C8 1.383(2) . ?
C7 C12 1.396(2) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(2) . ?
C9 Cl1 1.7463(17) . ?
C10 C11 1.394(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9300 . ?
C12 N1 1.4059(19) . ?
C13 O2 1.2088(19) . ?
C13 C14 1.474(2) . ?
C14 C15 1.393(2) . ?
C14 C19 1.401(2) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.463(2) . ?
C20 C21 1.354(2) . ?
C20 O3 1.3929(18) . ?
C21 C32 1.4751(19) . ?
C22 O4 1.178(2) . ?
C22 O3 1.385(2) . ?
C22 C23 1.489(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.367(3) . ?
C24 C29 1.394(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.485(2) . ?
C30 O6 1.220(2) . ?
C30 C31 1.486(2) . ?
C31 C32 1.346(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.527(2) . ?
C33 O5 1.2174(19) . ?
C33 C34 1.481(2) . ?
C34 C35 1.393(2) . ?
C34 C39 1.393(2) . ?
C35 C36 1.383(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9300 . ?
C39 H39 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.4(2) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 112.70(16) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 C3 112.57(13) . . ?
N1 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O1 C5 N1 126.14(14) . . ?
O1 C5 C6 125.93(13) . . ?
N1 C5 C6 107.88(12) . . ?
C7 C6 C21 113.62(11) . . ?
C7 C6 C13 103.20(11) . . ?
C21 C6 C13 114.51(11) . . ?
C7 C6 C5 101.97(11) . . ?
C21 C6 C5 116.71(11) . . ?
C13 C6 C5 105.19(11) . . ?
C8 C7 C12 121.70(13) . . ?
C8 C7 C6 129.96(13) . . ?
C12 C7 C6 108.18(12) . . ?
C7 C8 C9 116.89(14) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
C10 C9 C8 122.22(15) . . ?
C10 C9 Cl1 119.20(12) . . ?
C8 C9 Cl1 118.57(13) . . ?
C9 C10 C11 120.60(15) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.02(15) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C11 C12 C7 120.53(14) . . ?
C11 C12 N1 129.17(14) . . ?
C7 C12 N1 110.30(13) . . ?
O2 C13 C14 122.77(13) . . ?
O2 C13 C6 120.23(13) . . ?
C14 C13 C6 116.93(13) . . ?
C15 C14 C19 120.46(14) . . ?
C15 C14 C13 120.04(14) . . ?
C19 C14 C13 119.37(12) . . ?
C16 C15 C14 119.98(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.94(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.77(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.25(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 118.57(14) . . ?
C18 C19 C20 121.85(14) . . ?
C14 C19 C20 119.54(12) . . ?
C21 C20 O3 120.48(12) . . ?
C21 C20 C19 125.34(13) . . ?
O3 C20 C19 114.17(12) . . ?
C20 C21 C32 122.71(13) . . ?
C20 C21 C6 117.35(12) . . ?
C32 C21 C6 119.86(12) . . ?
O4 C22 O3 121.27(17) . . ?
O4 C22 C23 127.6(2) . . ?
O3 C22 C23 111.14(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 120.85(19) . . ?
C25 C24 H24 119.6 . . ?
C29 C24 H24 119.6 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.47(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.65(19) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 119.09(16) . . ?
C28 C29 C30 122.59(15) . . ?
C24 C29 C30 118.30(15) . . ?
O6 C30 C29 120.14(14) . . ?
O6 C30 C31 119.96(14) . . ?
C29 C30 C31 119.84(14) . . ?
C32 C31 C30 122.43(15) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C21 123.57(14) . . ?
C31 C32 C33 118.05(13) . . ?
C21 C32 C33 118.37(12) . . ?
O5 C33 C34 123.19(15) . . ?
O5 C33 C32 118.76(14) . . ?
C34 C33 C32 118.03(13) . . ?
C35 C34 C39 119.17(16) . . ?
C35 C34 C33 121.85(14) . . ?
C39 C34 C33 118.98(15) . . ?
C36 C35 C34 120.17(16) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.33(19) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.83(18) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.65(18) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 119.84(18) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C5 N1 C12 111.38(12) . . ?
C5 N1 C4 123.48(13) . . ?
C12 N1 C4 125.09(13) . . ?
C22 O3 C20 115.86(13) . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.036


####################################################################### 
# 
# 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_2s
_database_code_depnum_ccdc_archive 'CCDC 1892157'
loop_
_audit_author_name
_audit_author_address
' Wenlong Liu'
;School of Chemistry and Chemical Engineering, Yangzhou University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 Cl3 N O6'
_chemical_formula_sum            'C42 H26 Cl3 N O6'
_chemical_formula_weight         746.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.861(8)
_cell_length_b                   10.277(8)
_cell_length_c                   21.278(15)
_cell_angle_alpha                76.246(20)
_cell_angle_beta                 86.55(2)
_cell_angle_gamma                85.28(2)
_cell_volume                     2086(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1996
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      20.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14969
_diffrn_reflns_av_unetI/netI     0.3373
_diffrn_reflns_av_R_equivalents  0.1952
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             6731
_reflns_number_gt                2494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+8.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6731
_refine_ls_number_parameters     470
_refine_ls_number_restraints     1116
_refine_ls_R_factor_all          0.3149
_refine_ls_R_factor_gt           0.1476
_refine_ls_wR_factor_ref         0.4562
_refine_ls_wR_factor_gt          0.3565
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9155(12) 0.4504(12) 0.3034(6) 0.0547(19) Uani 1 1 d . U . . .
H1 H 0.8455 0.4882 0.2760 0.066 Uiso 1 1 calc R U . . .
C2 C 0.9022(13) 0.3334(13) 0.3472(6) 0.059(2) Uani 1 1 d . U . . .
H2 H 0.8213 0.2919 0.3487 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9975(13) 0.2724(13) 0.3889(6) 0.063(2) Uani 1 1 d . U . . .
H3 H 0.9821 0.1922 0.4186 0.076 Uiso 1 1 calc R U . . .
C4 C 1.1214(13) 0.3331(13) 0.3863(6) 0.063(2) Uani 1 1 d . U . . .
H4 H 1.1910 0.2921 0.4133 0.075 Uiso 1 1 calc R U . . .
C5 C 1.1373(12) 0.4546(13) 0.3428(6) 0.057(2) Uani 1 1 d . U . . .
H5 H 1.2169 0.4974 0.3423 0.069 Uiso 1 1 calc R U . . .
C6 C 1.0376(12) 0.5145(12) 0.2998(6) 0.0510(19) Uani 1 1 d . U . . .
C7 C 1.0584(11) 0.6430(11) 0.2519(6) 0.0509(18) Uani 1 1 d . U . . .
H7A H 1.1493 0.6691 0.2558 0.061 Uiso 1 1 calc R U . . .
H7B H 1.0532 0.6286 0.2087 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8604(11) 0.8148(12) 0.2140(6) 0.0475(16) Uani 1 1 d . U . . .
C9 C 0.7887(11) 0.9309(12) 0.2373(5) 0.0472(16) Uani 1 1 d . U . . .
C10 C 0.8401(11) 0.9073(11) 0.3057(5) 0.0444(15) Uani 1 1 d . U . . .
C11 C 0.7897(11) 0.9684(11) 0.3552(5) 0.0455(17) Uani 1 1 d . U . . .
H11 H 0.7172 1.0334 0.3495 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8552(11) 0.9257(11) 0.4141(5) 0.046(2) Uani 1 1 d . U . . .
C13 C 0.9687(11) 0.8290(11) 0.4208(6) 0.047(2) Uani 1 1 d . U . . .
H13 H 1.0147 0.8056 0.4592 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0095(12) 0.7715(12) 0.3717(5) 0.0499(18) Uani 1 1 d . U . . .
H14 H 1.0809 0.7054 0.3765 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9436(11) 0.8121(11) 0.3137(6) 0.0447(16) Uani 1 1 d . U . . .
C16 C 0.8588(12) 1.0632(12) 0.1962(6) 0.0500(17) Uani 1 1 d . U . . .
C17 C 0.7826(12) 1.1853(12) 0.1883(6) 0.0506(17) Uani 1 1 d . U . . .
C18 C 0.8502(13) 1.3089(13) 0.1646(6) 0.060(2) Uani 1 1 d . U . . .
H18 H 0.9436 1.3067 0.1554 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7771(13) 1.4241(13) 0.1564(6) 0.059(2) Uani 1 1 d . U . . .
H19 H 0.8214 1.5030 0.1428 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6382(13) 1.4331(13) 0.1670(6) 0.063(2) Uani 1 1 d . U . . .
H20 H 0.5906 1.5168 0.1600 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5706(13) 1.3201(12) 0.1877(6) 0.0554(19) Uani 1 1 d . U . . .
H21 H 0.4763 1.3271 0.1936 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6375(12) 1.1980(12) 0.2000(6) 0.0511(18) Uani 1 1 d . U . . .
C23 C 0.5686(11) 1.0708(12) 0.2205(5) 0.0475(16) Uani 1 1 d . U . . .
C24 C 0.6296(11) 0.9487(12) 0.2343(5) 0.0452(15) Uani 1 1 d . U . . .
C25 C 0.3654(12) 1.1020(12) 0.2785(6) 0.051(2) Uani 1 1 d . U . . .
C26 C 0.2112(12) 1.1262(15) 0.2718(7) 0.077(4) Uani 1 1 d . U . . .
H26A H 0.1819 1.0730 0.2444 0.116 Uiso 1 1 calc R U . . .
H26B H 0.1887 1.2195 0.2531 0.116 Uiso 1 1 calc R U . . .
H26C H 0.1662 1.1013 0.3138 0.116 Uiso 1 1 calc R U . . .
C27 C 0.4992(12) 0.8235(12) 0.1192(5) 0.0522(19) Uani 1 1 d . U . . .
H27 H 0.5875 0.8056 0.1337 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4751(13) 0.8316(13) 0.0558(6) 0.061(2) Uani 1 1 d . U . . .
H28 H 0.5472 0.8170 0.0275 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3459(14) 0.8611(13) 0.0333(6) 0.062(2) Uani 1 1 d . U . . .
C30 C 0.2400(14) 0.8821(13) 0.0737(6) 0.063(2) Uani 1 1 d . U . . .
H30 H 0.1526 0.8995 0.0582 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2600(13) 0.8779(13) 0.1376(6) 0.057(2) Uani 1 1 d . U . . .
H31 H 0.1875 0.8986 0.1644 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3914(12) 0.8421(12) 0.1622(5) 0.0499(18) Uani 1 1 d . U . . .
C33 C 0.4089(12) 0.8288(12) 0.2311(6) 0.0493(17) Uani 1 1 d . U . . .
C34 C 0.5564(11) 0.8229(12) 0.2544(5) 0.0459(17) Uani 1 1 d . U . . .
C35 C 0.6091(11) 0.7122(11) 0.2926(5) 0.0449(16) Uani 1 1 d . U . . .
H35 H 0.6954 0.7132 0.3078 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5381(12) 0.5865(12) 0.3125(6) 0.0493(19) Uani 1 1 d . U . . .
C37 C 0.5689(11) 0.4896(12) 0.3754(6) 0.0500(18) Uani 1 1 d . U . . .
C38 C 0.5159(12) 0.3619(12) 0.3897(6) 0.054(2) Uani 1 1 d . U . . .
H38 H 0.4687 0.3354 0.3588 0.065 Uiso 1 1 calc R U . . .
C39 C 0.5342(12) 0.2778(12) 0.4489(6) 0.055(2) Uani 1 1 d . U . . .
H39 H 0.4963 0.1951 0.4586 0.066 Uiso 1 1 calc R U . . .
C40 C 0.6068(12) 0.3116(12) 0.4945(6) 0.056(2) Uani 1 1 d . U . . .
C41 C 0.6618(12) 0.4383(12) 0.4814(6) 0.056(2) Uani 1 1 d . U . . .
H41 H 0.7107 0.4636 0.5121 0.068 Uiso 1 1 calc R U . . .
C42 C 0.6409(12) 0.5215(12) 0.4229(6) 0.0536(19) Uani 1 1 d . U . . .
H42 H 0.6770 0.6051 0.4139 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7958(4) 0.9887(3) 0.48013(15) 0.0661(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3155(7) 0.8715(7) -0.04730(19) 0.156(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6286(4) 0.2041(4) 0.57022(18) 0.0988(15) Uani 1 1 d . . . . .
N1 N 0.9600(8) 0.7529(10) 0.2594(5) 0.050(3) Uani 1 1 d . . . . .
O1 O 0.8440(7) 0.7793(9) 0.1638(4) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.9758(8) 1.0439(9) 0.1762(5) 0.072(3) Uani 1 1 d . . . . .
O3 O 0.4255(6) 1.0903(7) 0.2209(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.4244(9) 1.1028(9) 0.3248(4) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.3139(7) 0.8257(8) 0.2716(3) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.4548(8) 0.5606(8) 0.2749(4) 0.059(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.346(16) . ?
C1 C6 1.408(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.485(15) . ?
C7 N1 1.459(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.231(13) . ?
C8 N1 1.422(14) . ?
C8 C9 1.506(16) . ?
C9 C10 1.528(15) . ?
C9 C24 1.569(15) . ?
C9 C16 1.614(16) . ?
C10 C15 1.344(15) . ?
C10 C11 1.398(15) . ?
C11 C12 1.403(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.425(15) . ?
C12 Cl1 1.733(12) . ?
C13 C14 1.344(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(15) . ?
C14 H14 0.9300 . ?
C15 N1 1.424(14) . ?
C16 O2 1.222(13) . ?
C16 C17 1.389(16) . ?
C17 C22 1.437(16) . ?
C17 C18 1.452(16) . ?
C18 C19 1.314(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.344(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.483(16) . ?
C23 C24 1.321(15) . ?
C23 O3 1.408(13) . ?
C24 C34 1.493(15) . ?
C25 O4 1.176(13) . ?
C25 O3 1.357(14) . ?
C25 C26 1.531(17) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.366(15) . ?
C27 C32 1.391(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.348(18) . ?
C29 Cl2 1.736(13) . ?
C30 C31 1.376(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.415(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.458(15) . ?
C33 O5 1.231(13) . ?
C33 C34 1.557(15) . ?
C34 C35 1.318(15) . ?
C35 C36 1.481(15) . ?
C35 H35 0.9300 . ?
C36 O6 1.266(12) . ?
C36 C37 1.497(16) . ?
C37 C42 1.383(15) . ?
C37 C38 1.412(16) . ?
C38 C39 1.361(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.412(16) . ?
C40 Cl3 1.737(12) . ?
C41 C42 1.349(15) . ?
C41 H41 0.9300 . ?
C42 H42 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
C2 C1 C6 118.8(11) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C3 C2 C1 124.5(12) . . ?
C3 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C2 C3 C4 118.3(12) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 118.6(12) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.8(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.0(11) . . ?
C5 C6 C7 121.0(10) . . ?
C1 C6 C7 121.0(10) . . ?
N1 C7 C6 114.0(10) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 N1 123.8(11) . . ?
O1 C8 C9 128.4(11) . . ?
N1 C8 C9 107.8(9) . . ?
C8 C9 C10 101.9(9) . . ?
C8 C9 C24 117.5(9) . . ?
C10 C9 C24 113.7(9) . . ?
C8 C9 C16 105.8(9) . . ?
C10 C9 C16 105.3(8) . . ?
C24 C9 C16 111.4(9) . . ?
C15 C10 C11 122.5(11) . . ?
C15 C10 C9 109.5(11) . . ?
C11 C10 C9 127.9(11) . . ?
C10 C11 C12 115.9(11) . . ?
C10 C11 H11 122.0 . . ?
C12 C11 H11 122.0 . . ?
C11 C12 C13 120.8(11) . . ?
C11 C12 Cl1 119.8(9) . . ?
C13 C12 Cl1 119.4(9) . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.1(11) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 121.4(12) . . ?
C10 C15 N1 110.6(10) . . ?
C14 C15 N1 127.5(11) . . ?
O2 C16 C17 127.1(11) . . ?
O2 C16 C9 115.3(10) . . ?
C17 C16 C9 117.6(10) . . ?
C16 C17 C22 123.9(11) . . ?
C16 C17 C18 119.2(11) . . ?
C22 C17 C18 116.8(11) . . ?
C19 C18 C17 118.9(12) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 123.0(13) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 120.1(13) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 121.1(12) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 120.0(11) . . ?
C21 C22 C23 123.5(11) . . ?
C17 C22 C23 116.3(11) . . ?
C24 C23 O3 120.9(10) . . ?
C24 C23 C22 125.8(11) . . ?
O3 C23 C22 113.2(10) . . ?
C23 C24 C34 124.2(10) . . ?
C23 C24 C9 119.5(10) . . ?
C34 C24 C9 116.0(10) . . ?
O4 C25 O3 124.7(11) . . ?
O4 C25 C26 125.8(13) . . ?
O3 C25 C26 109.4(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.8(11) . . ?
C28 C27 H27 120.1 . . ?
C32 C27 H27 120.1 . . ?
C27 C28 C29 120.9(13) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.4(12) . . ?
C30 C29 Cl2 118.7(10) . . ?
C28 C29 Cl2 120.8(11) . . ?
C29 C30 C31 120.7(12) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.5(12) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 118.4(10) . . ?
C27 C32 C33 122.7(10) . . ?
C31 C32 C33 118.9(11) . . ?
O5 C33 C32 124.0(10) . . ?
O5 C33 C34 118.0(10) . . ?
C32 C33 C34 118.0(10) . . ?
C35 C34 C24 122.8(10) . . ?
C35 C34 C33 120.2(10) . . ?
C24 C34 C33 116.9(10) . . ?
C34 C35 C36 123.4(10) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
O6 C36 C35 119.2(10) . . ?
O6 C36 C37 120.9(10) . . ?
C35 C36 C37 119.9(10) . . ?
C42 C37 C38 117.3(11) . . ?
C42 C37 C36 123.2(11) . . ?
C38 C37 C36 119.4(10) . . ?
C39 C38 C37 119.5(12) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.7(12) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 119.9(11) . . ?
C39 C40 Cl3 121.4(10) . . ?
C41 C40 Cl3 118.7(10) . . ?
C42 C41 C40 117.7(12) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
C41 C42 C37 123.8(12) . . ?
C41 C42 H42 118.1 . . ?
C37 C42 H42 118.1 . . ?
C8 N1 C15 108.8(9) . . ?
C8 N1 C7 124.9(9) . . ?
C15 N1 C7 126.3(9) . . ?
C25 O3 C23 114.8(8) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1892158'
loop_
_audit_author_name
_audit_author_address
' Wenlong Liu'
;School of Chemistry and Chemical Engineering, Yangzhou University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 F N O5'
_chemical_formula_sum            'C42 H30 F N O5'
_chemical_formula_weight         647.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.252(3)
_cell_length_b                   11.750(3)
_cell_length_c                   15.681(4)
_cell_angle_alpha                99.354(8)
_cell_angle_beta                 103.382(8)
_cell_angle_gamma                103.029(8)
_cell_volume                     1743.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5984
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23893
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6806
_reflns_number_gt                3761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+0.2525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6806
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1296(3) 0.6399(3) 1.07356(19) 0.0508(8) Uani 1 1 d . . . . .
H1 H 0.2131 0.6218 1.0956 0.061 Uiso 1 1 calc R U . . .
C2 C 0.0371(4) 0.6378(3) 1.1244(2) 0.0615(9) Uani 1 1 d . . . . .
H2 H 0.0573 0.6175 1.1800 0.074 Uiso 1 1 calc R U . . .
C3 C -0.0857(4) 0.6658(3) 1.0927(2) 0.0661(9) Uani 1 1 d . . . . .
H3 H -0.1482 0.6660 1.1273 0.079 Uiso 1 1 calc R U . . .
C4 C -0.1152(3) 0.6932(3) 1.0105(2) 0.0645(9) Uani 1 1 d . . . . .
H4 H -0.1989 0.7110 0.9889 0.077 Uiso 1 1 calc R U . . .
C5 C -0.0230(3) 0.6951(3) 0.9590(2) 0.0546(8) Uani 1 1 d . . . . .
H5 H -0.0444 0.7143 0.9032 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1016(3) 0.6682(2) 0.99067(18) 0.0427(7) Uani 1 1 d . . . . .
C7 C 0.2055(3) 0.6650(3) 0.9365(2) 0.0526(8) Uani 1 1 d . . . . .
H7A H 0.2982 0.7056 0.9759 0.063 Uiso 1 1 calc R U . . .
H7B H 0.2029 0.5821 0.9151 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1296(3) 0.6550(3) 0.7737(2) 0.0457(7) Uani 1 1 d . . . . .
C9 C 0.1165(3) 0.7459(3) 0.71210(18) 0.0457(7) Uani 1 1 d . . . . .
C10 C 0.1855(3) 0.8638(3) 0.7786(2) 0.0487(8) Uani 1 1 d . . . . .
C11 C 0.2161(4) 0.9784(3) 0.7652(3) 0.0683(10) Uani 1 1 d . . . . .
H11 H 0.1939 0.9934 0.7079 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2804(5) 1.0689(3) 0.8395(3) 0.0820(12) Uani 1 1 d . . . . .
C13 C 0.3159(5) 1.0517(3) 0.9255(3) 0.0879(13) Uani 1 1 d . . . . .
H13 H 0.3597 1.1167 0.9741 0.105 Uiso 1 1 calc R U . . .
C14 C 0.2854(4) 0.9359(3) 0.9386(2) 0.0702(10) Uani 1 1 d . . . . .
H14 H 0.3082 0.9214 0.9960 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2203(3) 0.8431(3) 0.8643(2) 0.0496(8) Uani 1 1 d . . . . .
C16 C -0.0444(3) 0.7261(3) 0.6813(2) 0.0581(9) Uani 1 1 d . . . . .
C17 C -0.1209(3) 0.6723(3) 0.5876(2) 0.0482(7) Uani 1 1 d . . . . .
C18 C -0.2668(3) 0.6414(3) 0.5615(2) 0.0604(9) Uani 1 1 d . . . . .
H18 H -0.3144 0.6565 0.6041 0.072 Uiso 1 1 calc R U . . .
C19 C -0.3394(3) 0.5894(3) 0.4741(3) 0.0671(10) Uani 1 1 d . . . . .
H19 H -0.4363 0.5686 0.4571 0.080 Uiso 1 1 calc R U . . .
C20 C -0.2690(3) 0.5677(3) 0.4111(2) 0.0651(9) Uani 1 1 d . . . . .
H20 H -0.3189 0.5305 0.3518 0.078 Uiso 1 1 calc R U . . .
C21 C -0.1253(3) 0.6006(3) 0.4349(2) 0.0556(8) Uani 1 1 d . . . . .
H21 H -0.0791 0.5869 0.3914 0.067 Uiso 1 1 calc R U . . .
C22 C -0.0498(3) 0.6534(3) 0.52267(19) 0.0443(7) Uani 1 1 d . . . . .
C23 C 0.1034(3) 0.6920(3) 0.55060(18) 0.0426(7) Uani 1 1 d . . . . .
C24 C 0.1830(3) 0.7305(2) 0.63553(18) 0.0412(7) Uani 1 1 d . . . . .
C25 C 0.5750(3) 0.9764(3) 0.7573(2) 0.0589(8) Uani 1 1 d . . . . .
H25 H 0.4986 0.9922 0.7211 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6976(4) 1.0659(3) 0.7936(2) 0.0683(9) Uani 1 1 d . . . . .
H26 H 0.7037 1.1424 0.7833 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8116(4) 1.0413(3) 0.8456(2) 0.0672(9) Uani 1 1 d . . . . .
H27 H 0.8954 1.1011 0.8695 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8022(4) 0.9304(3) 0.8619(2) 0.0686(10) Uani 1 1 d . . . . .
H28 H 0.8797 0.9150 0.8972 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6805(3) 0.8409(3) 0.8272(2) 0.0568(8) Uani 1 1 d . . . . .
H29 H 0.6753 0.7653 0.8392 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5641(3) 0.8632(3) 0.77378(18) 0.0447(7) Uani 1 1 d . . . . .
C31 C 0.4323(3) 0.7661(3) 0.73789(19) 0.0451(7) Uani 1 1 d . . . . .
C32 C 0.3338(3) 0.7649(2) 0.65035(17) 0.0416(7) Uani 1 1 d . . . . .
C33 C 0.4645(3) 0.8078(3) 0.4048(2) 0.0622(9) Uani 1 1 d . . . . .
H33 H 0.5046 0.8823 0.4444 0.075 Uiso 1 1 calc R U . . .
C34 C 0.5231(4) 0.7738(4) 0.3374(3) 0.0744(11) Uani 1 1 d . . . . .
H34 H 0.6034 0.8247 0.3324 0.089 Uiso 1 1 calc R U . . .
C35 C 0.4638(5) 0.6666(5) 0.2788(3) 0.0803(12) Uani 1 1 d . . . . .
H35 H 0.5029 0.6447 0.2329 0.096 Uiso 1 1 calc R U . . .
C36 C 0.3458(4) 0.5889(4) 0.2860(2) 0.0747(11) Uani 1 1 d . . . . .
H36 H 0.3072 0.5146 0.2460 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2846(3) 0.6226(3) 0.3537(2) 0.0555(8) Uani 1 1 d . . . . .
H37 H 0.2034 0.5719 0.3578 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3455(3) 0.7310(3) 0.41393(19) 0.0477(8) Uani 1 1 d . . . . .
C39 C 0.2886(3) 0.7716(3) 0.49087(18) 0.0445(7) Uani 1 1 d . . . . .
C40 C 0.3848(3) 0.7824(3) 0.58129(18) 0.0460(7) Uani 1 1 d . . . . .
H40 H 0.4806 0.8014 0.5893 0.055 Uiso 1 1 calc R U . . .
C41 C 0.1703(4) 0.8976(4) 0.4135(3) 0.0860(12) Uani 1 1 d . . . . .
H41A H 0.0792 0.8437 0.4052 0.103 Uiso 1 1 calc R U . . .
H41B H 0.2019 0.8744 0.3612 0.103 Uiso 1 1 calc R U . . .
C42 C 0.1597(7) 1.0189(5) 0.4211(4) 0.158(3) Uani 1 1 d . . . . .
H42A H 0.1273 1.0415 0.4724 0.237 Uiso 1 1 calc R U . . .
H42B H 0.0951 1.0239 0.3676 0.237 Uiso 1 1 calc R U . . .
H42C H 0.2496 1.0720 0.4283 0.237 Uiso 1 1 calc R U . . .
F1 F 0.3124(3) 1.18384(19) 0.8281(2) 0.1284(11) Uani 1 1 d . . . . .
N1 N 0.1821(2) 0.7198(2) 0.85993(15) 0.0478(6) Uani 1 1 d . . . . .
O1 O 0.0890(2) 0.5472(2) 0.74933(14) 0.0604(6) Uani 1 1 d . . . . .
O2 O -0.1018(3) 0.7500(3) 0.73851(17) 0.1047(11) Uani 1 1 d . . . . .
O3 O 0.4039(2) 0.6856(2) 0.77607(14) 0.0621(6) Uani 1 1 d . . . . .
O4 O 0.15970(19) 0.68495(17) 0.47952(12) 0.0482(5) Uani 1 1 d . . . . .
O5 O 0.2665(2) 0.88740(18) 0.49300(13) 0.0572(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(4) . ?
C1 C6 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(4) . ?
C7 N1 1.449(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.207(3) . ?
C8 N1 1.357(4) . ?
C8 C9 1.558(4) . ?
C9 C10 1.501(4) . ?
C9 C24 1.518(4) . ?
C9 C16 1.559(4) . ?
C10 C11 1.374(4) . ?
C10 C15 1.385(4) . ?
C11 C12 1.360(5) . ?
C11 H11 0.9300 . ?
C12 F1 1.367(4) . ?
C12 C13 1.373(6) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 N1 1.399(4) . ?
C16 O2 1.212(3) . ?
C16 C17 1.453(4) . ?
C17 C18 1.400(4) . ?
C17 C22 1.401(4) . ?
C18 C19 1.362(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.470(4) . ?
C23 C24 1.334(4) . ?
C23 O4 1.368(3) . ?
C24 C32 1.459(4) . ?
C25 C26 1.374(4) . ?
C25 C30 1.381(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.354(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.479(4) . ?
C31 O3 1.216(3) . ?
C31 C32 1.500(4) . ?
C32 C40 1.332(3) . ?
C33 C34 1.378(5) . ?
C33 C38 1.397(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.349(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.400(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.372(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.513(4) . ?
C39 O5 1.426(3) . ?
C39 O4 1.428(3) . ?
C39 C40 1.496(4) . ?
C40 H40 0.9300 . ?
C41 O5 1.441(4) . ?
C41 C42 1.441(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C2 C1 C6 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 119.0(3) . . ?
C5 C6 C7 122.5(2) . . ?
N1 C7 C6 114.7(2) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 N1 126.5(3) . . ?
O1 C8 C9 126.0(3) . . ?
N1 C8 C9 107.2(3) . . ?
C10 C9 C24 112.4(2) . . ?
C10 C9 C8 101.8(2) . . ?
C24 C9 C8 115.0(2) . . ?
C10 C9 C16 110.4(2) . . ?
C24 C9 C16 114.3(2) . . ?
C8 C9 C16 101.7(2) . . ?
C11 C10 C15 120.7(3) . . ?
C11 C10 C9 130.3(3) . . ?
C15 C10 C9 109.0(2) . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 F1 118.2(4) . . ?
C11 C12 C13 123.8(3) . . ?
F1 C12 C13 117.9(4) . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 N1 128.8(3) . . ?
C10 C15 N1 109.8(3) . . ?
O2 C16 C17 122.5(3) . . ?
O2 C16 C9 117.7(3) . . ?
C17 C16 C9 119.7(2) . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 C16 119.9(3) . . ?
C22 C17 C16 120.5(3) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 119.1(3) . . ?
C21 C22 C23 122.2(2) . . ?
C17 C22 C23 118.7(3) . . ?
C24 C23 O4 121.8(2) . . ?
C24 C23 C22 125.2(2) . . ?
O4 C23 C22 113.0(2) . . ?
C23 C24 C32 117.5(2) . . ?
C23 C24 C9 120.1(2) . . ?
C32 C24 C9 122.3(2) . . ?
C26 C25 C30 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C30 C25 H25 119.6 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 118.7(3) . . ?
C25 C30 C31 122.0(3) . . ?
C29 C30 C31 119.3(3) . . ?
O3 C31 C30 121.7(3) . . ?
O3 C31 C32 119.3(3) . . ?
C30 C31 C32 118.9(2) . . ?
C40 C32 C24 119.0(2) . . ?
C40 C32 C31 118.7(2) . . ?
C24 C32 C31 121.8(2) . . ?
C34 C33 C38 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C38 C33 H33 119.8 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C33 119.5(3) . . ?
C37 C38 C39 122.5(3) . . ?
C33 C38 C39 118.0(3) . . ?
O5 C39 O4 109.9(2) . . ?
O5 C39 C40 104.9(2) . . ?
O4 C39 C40 109.4(2) . . ?
O5 C39 C38 112.4(2) . . ?
O4 C39 C38 107.2(2) . . ?
C40 C39 C38 113.1(2) . . ?
C32 C40 C39 120.3(2) . . ?
C32 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
O5 C41 C42 110.6(4) . . ?
O5 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 N1 C15 111.8(2) . . ?
C8 N1 C7 122.9(3) . . ?
C15 N1 C7 125.1(3) . . ?
C23 O4 C39 116.6(2) . . ?
C39 O5 C41 115.1(3) . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1892159'
loop_
_audit_author_name
_audit_author_address
' Wenlong Liu'
;School of Chemistry and Chemical Engineering, Yangzhou University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 N5 O2, H2 O '
_chemical_formula_sum            'C34 H27 N5 O3'
_chemical_formula_weight         553.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9360(10)
_cell_length_b                   11.8146(14)
_cell_length_c                   14.0852(15)
_cell_angle_alpha                88.678(4)
_cell_angle_beta                 73.876(3)
_cell_angle_gamma                86.577(4)
_cell_volume                     1426.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7189
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20383
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5584
_reflns_number_gt                3874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.3946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5584
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1479(3) 0.5418(2) 0.62072(19) 0.0720(7) Uani 1 1 d . . . . .
H1A H 0.0833 0.4864 0.6060 0.108 Uiso 1 1 calc R U . . .
H1B H 0.1685 0.5981 0.5691 0.108 Uiso 1 1 calc R U . . .
H1C H 0.0952 0.5774 0.6825 0.108 Uiso 1 1 calc R U . . .
C2 C 0.4275(2) 0.54303(15) 0.62747(12) 0.0384(4) Uani 1 1 d . . . . .
C3 C 0.4522(3) 0.65773(17) 0.61571(15) 0.0538(6) Uani 1 1 d . . . . .
H3 H 0.3745 0.7098 0.6075 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5976(3) 0.69164(18) 0.61675(16) 0.0594(6) Uani 1 1 d . . . . .
H4 H 0.6175 0.7682 0.6095 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7122(3) 0.61556(19) 0.62818(17) 0.0583(6) Uani 1 1 d . . . . .
H5 H 0.8095 0.6406 0.6267 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6851(2) 0.50048(16) 0.64202(14) 0.0462(5) Uani 1 1 d . . . . .
H6 H 0.7624 0.4489 0.6516 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5427(2) 0.46512(14) 0.64116(12) 0.0350(4) Uani 1 1 d . . . . .
C8 C 0.48040(19) 0.34937(14) 0.65168(12) 0.0338(4) Uani 1 1 d . . . . .
H8 H 0.5388 0.3053 0.5937 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3139(2) 0.37326(17) 0.64357(13) 0.0406(4) Uani 1 1 d . . . . .
C10 C 0.49600(19) 0.28301(13) 0.74506(12) 0.0303(4) Uani 1 1 d . . . . .
H10 H 0.6065 0.2804 0.7434 0.036 Uiso 1 1 calc R U . . .
C11 C 0.40580(19) 0.34146(13) 0.84056(12) 0.0289(4) Uani 1 1 d . . . . .
C12 C 0.45760(19) 0.33350(13) 0.92910(12) 0.0310(4) Uani 1 1 d . . . . .
C13 C 0.5974(2) 0.27788(17) 0.93439(14) 0.0453(5) Uani 1 1 d . . . . .
H13 H 0.6630 0.2424 0.8787 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6385(3) 0.2754(2) 1.02114(17) 0.0644(6) Uani 1 1 d . . . . .
H14 H 0.7325 0.2388 1.0235 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5413(3) 0.3268(2) 1.10609(16) 0.0651(7) Uani 1 1 d . . . . .
H15 H 0.5702 0.3239 1.1647 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4040(2) 0.38138(18) 1.10293(14) 0.0493(5) Uani 1 1 d . . . . .
H16 H 0.3389 0.4157 1.1594 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3617(2) 0.38559(14) 1.01508(12) 0.0340(4) Uani 1 1 d . . . . .
C18 C 0.2146(2) 0.44239(14) 1.01198(13) 0.0360(4) Uani 1 1 d . . . . .
C19 C 0.8283(2) 0.14047(19) 0.63817(19) 0.0622(6) Uani 1 1 d . . . . .
H19 H 0.8179 0.1493 0.7052 0.075 Uiso 1 1 calc R U . . .
C20 C 0.9699(3) 0.1612(2) 0.5685(2) 0.0785(9) Uani 1 1 d . . . . .
H20 H 1.0533 0.1845 0.5892 0.094 Uiso 1 1 calc R U . . .
C21 C 0.9857(3) 0.14736(19) 0.4700(2) 0.0712(7) Uani 1 1 d . . . . .
H21 H 1.0800 0.1609 0.4239 0.085 Uiso 1 1 calc R U . . .
C22 C 0.8646(3) 0.1141(2) 0.43935(18) 0.0648(6) Uani 1 1 d . . . . .
H22 H 0.8760 0.1046 0.3723 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7250(2) 0.09428(17) 0.50695(15) 0.0501(5) Uani 1 1 d . . . . .
H23 H 0.6424 0.0719 0.4849 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7046(2) 0.10700(14) 0.60727(14) 0.0392(4) Uani 1 1 d . . . . .
C25 C 0.5520(2) 0.08140(14) 0.67698(14) 0.0383(4) Uani 1 1 d . . . . .
C26 C 0.4521(2) 0.16056(14) 0.74167(12) 0.0332(4) Uani 1 1 d . . . . .
C27 C 0.3105(2) 0.12301(15) 0.79467(13) 0.0404(4) Uani 1 1 d . . . . .
H27 H 0.2399 0.1713 0.8388 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2721(2) 0.01284(15) 0.78248(14) 0.0427(5) Uani 1 1 d . . . . .
C29 C 0.1180(2) -0.03226(16) 0.83079(14) 0.0457(5) Uani 1 1 d . . . . .
C30 C -0.0121(3) 0.03766(19) 0.8717(2) 0.0701(7) Uani 1 1 d . . . . .
H30 H -0.0029 0.1156 0.8722 0.084 Uiso 1 1 calc R U . . .
C31 C -0.1562(3) -0.0065(2) 0.9120(2) 0.0868(9) Uani 1 1 d . . . . .
H31 H -0.2424 0.0418 0.9399 0.104 Uiso 1 1 calc R U . . .
C32 C -0.1728(3) -0.1203(2) 0.9111(2) 0.0848(9) Uani 1 1 d . . . . .
H32 H -0.2700 -0.1497 0.9378 0.102 Uiso 1 1 calc R U . . .
C33 C -0.0446(3) -0.1910(2) 0.8705(2) 0.0801(8) Uani 1 1 d . . . . .
H33 H -0.0553 -0.2688 0.8697 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1002(3) -0.14824(18) 0.83098(17) 0.0596(6) Uani 1 1 d . . . . .
H34 H 0.1863 -0.1973 0.8043 0.072 Uiso 1 1 calc R U . . .
H4A H 1.018(5) 0.321(3) 0.739(3) 0.144(13) Uiso 1 1 d . . . . .
H4B H 0.906(4) 0.384(4) 0.819(3) 0.147(15) Uiso 1 1 d . . . . .
N1 N 0.29413(18) 0.48658(14) 0.62749(12) 0.0458(4) Uani 1 1 d . . . . .
N2 N 0.27643(17) 0.39511(12) 0.83815(10) 0.0370(4) Uani 1 1 d . . . . .
N3 N 0.18596(17) 0.44428(13) 0.92329(11) 0.0403(4) Uani 1 1 d . . . . .
H5B H 0.1013 0.4804 0.9197 0.048 Uiso 1 1 calc R U . . .
N4 N 0.3731(2) -0.05869(14) 0.72155(14) 0.0586(5) Uani 1 1 d . . . . .
N5 N 0.5124(2) -0.02468(13) 0.66917(14) 0.0566(5) Uani 1 1 d . . . . .
O1 O 0.21622(16) 0.30405(13) 0.64860(10) 0.0562(4) Uani 1 1 d . . . . .
O2 O 0.11636(15) 0.48566(12) 1.08517(9) 0.0488(4) Uani 1 1 d . . . . .
O3 O 0.9168(3) 0.3211(2) 0.78681(18) 0.1072(9) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.452(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.385(3) . ?
C2 C7 1.391(2) . ?
C2 N1 1.400(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(2) . ?
C8 C9 1.533(3) . ?
C8 C10 1.551(2) . ?
C8 H8 0.9800 . ?
C9 O1 1.218(2) . ?
C9 N1 1.362(2) . ?
C10 C11 1.520(2) . ?
C10 C26 1.527(2) . ?
C10 H10 0.9800 . ?
C11 N2 1.293(2) . ?
C11 C12 1.445(2) . ?
C12 C13 1.396(2) . ?
C12 C17 1.405(2) . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.450(3) . ?
C18 O2 1.250(2) . ?
C18 N3 1.343(2) . ?
C19 C24 1.377(3) . ?
C19 C20 1.400(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.486(3) . ?
C25 N5 1.337(2) . ?
C25 C26 1.411(2) . ?
C26 C27 1.372(2) . ?
C27 C28 1.392(2) . ?
C27 H27 0.9300 . ?
C28 N4 1.333(2) . ?
C28 C29 1.481(3) . ?
C29 C30 1.379(3) . ?
C29 C34 1.389(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.361(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N2 N3 1.3663(19) . ?
N3 H5B 0.8600 . ?
N4 N5 1.338(2) . ?
O3 H4A 0.97(4) . ?
O3 H4B 0.86(4) . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 121.51(18) . . ?
C3 C2 N1 128.82(18) . . ?
C7 C2 N1 109.67(15) . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 121.63(19) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.65(19) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 120.25(17) . . ?
C6 C7 C8 131.13(17) . . ?
C2 C7 C8 108.61(15) . . ?
C7 C8 C9 102.56(14) . . ?
C7 C8 C10 114.51(14) . . ?
C9 C8 C10 116.06(14) . . ?
C7 C8 H8 107.8 . . ?
C9 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
O1 C9 N1 125.36(18) . . ?
O1 C9 C8 126.81(18) . . ?
N1 C9 C8 107.81(15) . . ?
C11 C10 C26 112.15(13) . . ?
C11 C10 C8 112.79(13) . . ?
C26 C10 C8 110.64(13) . . ?
C11 C10 H10 107.0 . . ?
C26 C10 H10 107.0 . . ?
C8 C10 H10 107.0 . . ?
N2 C11 C12 122.33(15) . . ?
N2 C11 C10 115.31(14) . . ?
C12 C11 C10 122.30(14) . . ?
C13 C12 C17 117.97(16) . . ?
C13 C12 C11 124.10(16) . . ?
C17 C12 C11 117.93(15) . . ?
C14 C13 C12 120.33(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.79(18) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 121.09(17) . . ?
C16 C17 C18 119.82(16) . . ?
C12 C17 C18 119.07(16) . . ?
O2 C18 N3 120.16(16) . . ?
O2 C18 C17 124.48(16) . . ?
N3 C18 C17 115.35(15) . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 118.38(19) . . ?
C19 C24 C25 122.86(18) . . ?
C23 C24 C25 118.75(16) . . ?
N5 C25 C26 122.03(17) . . ?
N5 C25 C24 113.10(15) . . ?
C26 C25 C24 124.78(15) . . ?
C27 C26 C25 116.03(15) . . ?
C27 C26 C10 122.77(15) . . ?
C25 C26 C10 121.02(15) . . ?
C26 C27 C28 120.13(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
N4 C28 C27 120.92(17) . . ?
N4 C28 C29 115.15(16) . . ?
C27 C28 C29 123.87(17) . . ?
C30 C29 C34 118.12(19) . . ?
C30 C29 C28 122.19(18) . . ?
C34 C29 C28 119.60(19) . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.3(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C9 N1 C2 111.30(15) . . ?
C9 N1 C1 123.64(18) . . ?
C2 N1 C1 124.82(18) . . ?
C11 N2 N3 118.06(14) . . ?
C18 N3 N2 127.19(15) . . ?
C18 N3 H5B 116.4 . . ?
N2 N3 H5B 116.4 . . ?
C28 N4 N5 120.30(16) . . ?
C25 N5 N4 120.55(16) . . ?
H4A O3 H4B 106(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H4A O1 0.97(4) 1.87(4) 2.838(3) 174(3) 1_655
O3 H4B O2 0.86(4) 2.04(4) 2.892(2) 170(4) 2_667
N3 H5B O2 0.86 1.98 2.812(2) 161.8 2_567

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039




#========================================================================================
####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 1892155'
loop_
_audit_author_name
_audit_author_address
' Wenlong Liu'
;School of Chemistry and Chemical Engineering, Yangzhou University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H31 N O6'
_chemical_formula_sum            'C43 H31 N O6'
_chemical_formula_weight         657.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6947(8)
_cell_length_b                   10.8845(8)
_cell_length_c                   18.8025(14)
_cell_angle_alpha                80.319(2)
_cell_angle_beta                 80.832(2)
_cell_angle_gamma                72.455(3)
_cell_volume                     1852.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6490
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24906
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6481
_reflns_number_gt                3915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+0.5140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     453
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C -0.1156(4) 1.1338(4) 0.08786(17) 0.0717(6) Uani 1 1 d . U . . .
H1 H -0.2104 1.1424 0.1099 0.086 Uiso 1 1 calc R U . . .
C2 C -0.0833(4) 1.2361(4) 0.04008(18) 0.0760(6) Uani 1 1 d . U . . .
H2 H -0.1567 1.3128 0.0310 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0537(4) 1.2259(4) 0.00640(18) 0.0741(6) Uani 1 1 d . U . . .
C4 C 0.0888(5) 1.3393(4) -0.0469(2) 0.0946(9) Uani 1 1 d . U . . .
H4A H 0.0039 1.3887 -0.0699 0.142 Uiso 1 1 calc R U . . .
H4B H 0.1665 1.3056 -0.0832 0.142 Uiso 1 1 calc R U . . .
H4C H 0.1180 1.3943 -0.0209 0.142 Uiso 1 1 calc R U . . .
C5 C 0.1575(4) 1.1142(4) 0.01905(17) 0.0706(6) Uani 1 1 d . U . . .
H5 H 0.2507 1.1056 -0.0052 0.085 Uiso 1 1 calc R U . . .
C6 C 0.1299(4) 1.0115(4) 0.06712(16) 0.0665(6) Uani 1 1 d . U . . .
H6 H 0.2052 0.9360 0.0755 0.080 Uiso 1 1 calc R U . . .
C7 C -0.0081(4) 1.0190(4) 0.10305(16) 0.0645(6) Uani 1 1 d . U . . .
C8 C -0.0380(4) 0.9071(3) 0.15445(15) 0.0538(8) Uani 1 1 d . . . . .
H8A H -0.1424 0.9222 0.1659 0.065 Uiso 1 1 calc R U . . .
H8B H 0.0000 0.8287 0.1311 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1517(3) 0.7915(3) 0.23693(15) 0.0451(7) Uani 1 1 d . . . . .
C10 C 0.1854(3) 0.8040(2) 0.31235(14) 0.0384(7) Uani 1 1 d . . . . .
C11 C 0.0732(3) 0.9306(3) 0.32951(14) 0.0397(7) Uani 1 1 d . . . . .
C12 C 0.0520(4) 0.9979(3) 0.38760(16) 0.0513(8) Uani 1 1 d . . . . .
H12 H 0.1155 0.9713 0.4230 0.062 Uiso 1 1 calc R U . . .
C13 C -0.0666(4) 1.1065(3) 0.39192(18) 0.0682(10) Uani 1 1 d . . . . .
H13 H -0.0828 1.1547 0.4304 0.082 Uiso 1 1 calc R U . . .
C14 C -0.1616(4) 1.1439(3) 0.33938(19) 0.0689(10) Uani 1 1 d . . . . .
H14 H -0.2423 1.2159 0.3440 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1400(4) 1.0778(3) 0.28046(17) 0.0575(9) Uani 1 1 d . . . . .
H15 H -0.2035 1.1042 0.2450 0.069 Uiso 1 1 calc R U . . .
C16 C -0.0199(3) 0.9703(3) 0.27617(14) 0.0425(7) Uani 1 1 d . . . . .
C17 C 0.1310(3) 0.7006(3) 0.36621(16) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.1911(3) 0.6628(3) 0.43640(15) 0.0438(7) Uani 1 1 d . . . . .
C19 C 0.1191(4) 0.6010(3) 0.49427(17) 0.0591(9) Uani 1 1 d . . . . .
H19 H 0.0308 0.5881 0.4891 0.071 Uiso 1 1 calc R U . . .
C20 C 0.1761(4) 0.5588(3) 0.55899(17) 0.0600(9) Uani 1 1 d . . . . .
H20 H 0.1271 0.5175 0.5977 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3071(4) 0.5780(3) 0.56626(16) 0.0554(9) Uani 1 1 d . . . . .
H21 H 0.3474 0.5481 0.6098 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3795(3) 0.6418(3) 0.50907(15) 0.0472(7) Uani 1 1 d . . . . .
H22 H 0.4672 0.6552 0.5148 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3216(3) 0.6853(2) 0.44350(14) 0.0388(7) Uani 1 1 d . . . . .
C24 C 0.3948(3) 0.7497(2) 0.38114(15) 0.0387(7) Uani 1 1 d . . . . .
C25 C 0.3411(3) 0.8011(2) 0.31814(14) 0.0381(7) Uani 1 1 d . . . . .
C26 C 0.5427(4) 0.8623(4) 0.41531(18) 0.0611(9) Uani 1 1 d . . . . .
C27 C 0.6937(4) 0.8523(4) 0.4239(2) 0.0850(12) Uani 1 1 d . . . . .
H27A H 0.7516 0.8474 0.3775 0.128 Uiso 1 1 calc R U . . .
H27B H 0.7320 0.7756 0.4563 0.128 Uiso 1 1 calc R U . . .
H27C H 0.6963 0.9274 0.4435 0.128 Uiso 1 1 calc R U . . .
C28 C 0.5892(4) 0.6100(3) 0.20517(19) 0.0673(10) Uani 1 1 d . . . . .
H28 H 0.4924 0.6457 0.1966 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6643(5) 0.4866(4) 0.1890(2) 0.0876(12) Uani 1 1 d . . . . .
H29 H 0.6183 0.4404 0.1680 0.105 Uiso 1 1 calc R U . . .
C30 C 0.8042(6) 0.4314(4) 0.2033(2) 0.0918(14) Uani 1 1 d . . . . .
H30 H 0.8533 0.3477 0.1927 0.110 Uiso 1 1 calc R U . . .
C31 C 0.8725(5) 0.5001(5) 0.2335(2) 0.0900(14) Uani 1 1 d . . . . .
H31 H 0.9677 0.4621 0.2441 0.108 Uiso 1 1 calc R U . . .
C32 C 0.8013(4) 0.6251(4) 0.24837(17) 0.0661(10) Uani 1 1 d . . . . .
H32 H 0.8491 0.6719 0.2678 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6590(3) 0.6801(3) 0.23416(15) 0.0506(8) Uani 1 1 d . . . . .
C34 C 0.5865(3) 0.8163(3) 0.24833(15) 0.0519(8) Uani 1 1 d . . . . .
C35 C 0.4205(3) 0.8639(3) 0.25657(15) 0.0430(7) Uani 1 1 d . . . . .
C36 C 0.3092(5) 1.2453(4) 0.1625(3) 0.0991(13) Uani 1 1 d . U . . .
H36 H 0.2595 1.2153 0.2051 0.119 Uiso 1 1 calc R U . . .
C37 C 0.2839(6) 1.3783(5) 0.1424(4) 0.1361(18) Uani 1 1 d . U . . .
H37 H 0.2215 1.4369 0.1722 0.163 Uiso 1 1 calc R U . . .
C38 C 0.3516(7) 1.4211(6) 0.0787(4) 0.145(2) Uani 1 1 d . U . . .
H38 H 0.3349 1.5098 0.0643 0.174 Uiso 1 1 calc R U . . .
C39 C 0.4440(6) 1.3351(6) 0.0356(4) 0.139(2) Uani 1 1 d . U . . .
H39 H 0.4880 1.3660 -0.0086 0.166 Uiso 1 1 calc R U . . .
C40 C 0.4735(5) 1.2014(5) 0.0566(2) 0.1026(13) Uani 1 1 d . U . . .
H40 H 0.5382 1.1431 0.0274 0.123 Uiso 1 1 calc R U . . .
C41 C 0.4051(4) 1.1576(4) 0.12138(19) 0.0653(9) Uani 1 1 d . U . . .
C42 C 0.4392(4) 1.0153(3) 0.14427(17) 0.0597(9) Uani 1 1 d . . . . .
C43 C 0.3567(3) 0.9628(3) 0.20951(15) 0.0497(8) Uani 1 1 d . . . . .
H43 H 0.2567 1.0002 0.2179 0.060 Uiso 1 1 calc R U . . .
N1 N 0.0279(3) 0.8877(2) 0.22196(12) 0.0445(6) Uani 1 1 d . . . . .
O1 O 0.2198(2) 0.7080(2) 0.19919(12) 0.0630(6) Uani 1 1 d . . . . .
O2 O 0.0390(3) 0.6576(2) 0.35159(13) 0.0689(7) Uani 1 1 d . . . . .
O3 O 0.5333(2) 0.75369(18) 0.39069(10) 0.0469(5) Uani 1 1 d . . . . .
O4 O 0.4366(3) 0.9500(3) 0.42698(17) 0.0951(9) Uani 1 1 d . . . . .
O5 O 0.6549(3) 0.8899(2) 0.25459(13) 0.0729(7) Uani 1 1 d . . . . .
O6 O 0.5326(4) 0.9403(3) 0.10977(14) 0.1007(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.385(5) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.337(5) . ?
C3 C4 1.541(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.493(4) . ?
C8 N1 1.466(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.213(3) . ?
C9 N1 1.366(4) . ?
C9 C10 1.541(4) . ?
C10 C25 1.521(4) . ?
C10 C11 1.524(4) . ?
C10 C17 1.541(4) . ?
C11 C12 1.371(4) . ?
C11 C16 1.383(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 N1 1.403(3) . ?
C17 O2 1.210(3) . ?
C17 C18 1.473(4) . ?
C18 C19 1.385(4) . ?
C18 C23 1.389(4) . ?
C19 C20 1.368(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.459(4) . ?
C24 C25 1.336(4) . ?
C24 O3 1.396(3) . ?
C25 C35 1.472(4) . ?
C26 O4 1.194(4) . ?
C26 O3 1.372(4) . ?
C26 C27 1.468(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.380(5) . ?
C28 C33 1.381(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.486(4) . ?
C34 O5 1.214(4) . ?
C34 C35 1.525(4) . ?
C35 C43 1.333(4) . ?
C36 C41 1.363(5) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.351(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.362(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.485(5) . ?
C42 O6 1.205(4) . ?
C42 C43 1.483(4) . ?
C43 H43 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
C7 C1 C2 120.8(4) . . ?
C7 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C5 C3 C2 118.8(4) . . ?
C5 C3 C4 120.3(4) . . ?
C2 C3 C4 120.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 121.7(4) . . ?
C3 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C1 C7 C6 116.6(3) . . ?
C1 C7 C8 122.4(3) . . ?
C6 C7 C8 120.9(3) . . ?
N1 C8 C7 112.3(3) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O1 C9 N1 126.3(3) . . ?
O1 C9 C10 125.9(3) . . ?
N1 C9 C10 107.6(2) . . ?
C25 C10 C11 113.7(2) . . ?
C25 C10 C17 113.9(2) . . ?
C11 C10 C17 103.0(2) . . ?
C25 C10 C9 116.4(2) . . ?
C11 C10 C9 102.0(2) . . ?
C17 C10 C9 106.3(2) . . ?
C12 C11 C16 121.4(3) . . ?
C12 C11 C10 130.4(3) . . ?
C16 C11 C10 108.1(2) . . ?
C11 C12 C13 118.0(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.2(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 N1 128.7(3) . . ?
C11 C16 N1 110.2(2) . . ?
O2 C17 C18 122.6(3) . . ?
O2 C17 C10 120.5(3) . . ?
C18 C17 C10 116.8(2) . . ?
C19 C18 C23 120.5(3) . . ?
C19 C18 C17 119.5(3) . . ?
C23 C18 C17 120.0(2) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 118.5(3) . . ?
C22 C23 C24 122.5(3) . . ?
C18 C23 C24 118.9(2) . . ?
C25 C24 O3 119.8(2) . . ?
C25 C24 C23 125.6(3) . . ?
O3 C24 C23 114.6(2) . . ?
C24 C25 C35 123.3(3) . . ?
C24 C25 C10 117.9(2) . . ?
C35 C25 C10 118.6(2) . . ?
O4 C26 O3 120.9(3) . . ?
O4 C26 C27 127.7(3) . . ?
O3 C26 C27 111.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C33 C28 H28 120.3 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 C34 118.4(3) . . ?
C28 C33 C34 121.8(3) . . ?
O5 C34 C33 122.2(3) . . ?
O5 C34 C35 119.1(3) . . ?
C33 C34 C35 118.7(3) . . ?
C43 C35 C25 124.1(3) . . ?
C43 C35 C34 118.2(2) . . ?
C25 C35 C34 117.7(2) . . ?
C41 C36 C37 121.7(5) . . ?
C41 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 118.8(6) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 120.5(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C36 C41 C40 119.3(4) . . ?
C36 C41 C42 122.2(3) . . ?
C40 C41 C42 118.5(4) . . ?
O6 C42 C43 118.7(3) . . ?
O6 C42 C41 120.9(3) . . ?
C43 C42 C41 120.4(3) . . ?
C35 C43 C42 122.4(3) . . ?
C35 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C9 N1 C16 111.5(2) . . ?
C9 N1 C8 123.5(2) . . ?
C16 N1 C8 124.9(2) . . ?
C26 O3 C24 117.3(2) . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.047



