# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPE-NO2-F-Z
_audit_block_doi                 10.5517/ccdc.csd.cc2h6hdm
_database_code_depnum_ccdc_archive 'CCDC 2300150'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-10-09
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H16 F2 N2 O4'
_chemical_formula_moiety         'C26 H16 F2 N2 O4'
_chemical_formula_weight         458.41
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9508(13)
_cell_length_b                   14.825(2)
_cell_length_c                   15.415(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2274.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2624
_cell_measurement_theta_min      2.4350
_cell_measurement_theta_max      27.5310
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             944
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            14550
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5522
_reflns_number_gt                2183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    0.978
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5522
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_abs_structure_details 
;
 Flack x determined using 614 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
F F 0.0171 0.0103 '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'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.1549(4) 0.3255(3) 0.7201(2) 0.0887(12) Uani 1 1 d . . . . .
C003 C 0.2512(5) 0.3080(4) 0.4617(3) 0.0502(13) Uani 1 1 d . . . . .
N004 N 0.0579(8) -0.0096(4) 0.2069(5) 0.0939(19) Uani 1 1 d . . . . .
C005 C 0.3661(5) 0.3629(4) 0.3294(3) 0.0564(14) Uani 1 1 d . . . . .
C006 C 0.4280(5) 0.4377(4) 0.3802(4) 0.0555(14) Uani 1 1 d . . . . .
C007 C 0.2873(6) 0.3019(4) 0.3685(4) 0.0567(14) Uani 1 1 d . . . . .
C008 C 0.2881(6) 0.2407(4) 0.5189(3) 0.0592(15) Uani 1 1 d . . . . .
H008 H 0.334505 0.190475 0.498785 0.071 Uiso 1 1 calc R U . . .
O009 O -0.0590(7) -0.0247(4) 0.2177(4) 0.123(2) Uani 1 1 d . . . . .
C00A C 0.2300(5) 0.2207(4) 0.3235(3) 0.0552(14) Uani 1 1 d . . . . .
C00B C 0.3952(6) 0.3637(4) 0.2340(3) 0.0556(13) Uani 1 1 d . . . . .
C00C C 0.1854(6) 0.3188(4) 0.6342(4) 0.0642(15) Uani 1 1 d . . . . .
C00D C 0.1177(6) 0.0707(4) 0.2479(4) 0.0644(16) Uani 1 1 d . . . . .
C00E C 0.0373(6) 0.1283(5) 0.2927(4) 0.0699(17) Uani 1 1 d . . . . .
H00E H -0.054428 0.117349 0.297661 0.084 Uiso 1 1 calc R U . . .
C00F C 0.5171(6) 0.4205(5) 0.4479(4) 0.0684(16) Uani 1 1 d . . . . .
H00F H 0.539801 0.361146 0.460716 0.082 Uiso 1 1 calc R U . . .
O00G O 0.3912(8) 0.3554(6) -0.0845(4) 0.148(3) Uani 1 1 d . . . . .
N00H N 0.4821(10) 0.3552(6) -0.0332(4) 0.111(2) Uani 1 1 d . . . . .
C00I C 0.2563(6) 0.2476(4) 0.6060(4) 0.0658(16) Uani 1 1 d . . . . .
H00I H 0.283967 0.203243 0.644719 0.079 Uiso 1 1 calc R U . . .
C00J C 0.3096(6) 0.1605(4) 0.2765(4) 0.0683(17) Uani 1 1 d . . . . .
H00J H 0.401223 0.171207 0.270831 0.082 Uiso 1 1 calc R U . . .
C00K C 0.5253(7) 0.3713(4) 0.2049(4) 0.0722(17) Uani 1 1 d . . . . .
H00K H 0.594446 0.378814 0.244890 0.087 Uiso 1 1 calc R U . . .
C00L C 0.3991(7) 0.5272(4) 0.3603(4) 0.0701(17) Uani 1 1 d . . . . .
H00L H 0.342944 0.540588 0.313817 0.084 Uiso 1 1 calc R U . . .
C00M C 0.0942(6) 0.2035(4) 0.3307(4) 0.0702(17) Uani 1 1 d . . . . .
H00M H 0.040138 0.243223 0.361698 0.084 Uiso 1 1 calc R U . . .
C00N C 0.1768(6) 0.3819(4) 0.4928(4) 0.0681(17) Uani 1 1 d . . . . .
H00N H 0.149139 0.426999 0.454807 0.082 Uiso 1 1 calc R U . . .
C00O C 0.5365(8) 0.5759(5) 0.4760(5) 0.084(2) Uani 1 1 d . . . . .
C00P C 0.3214(8) 0.3536(5) 0.0864(4) 0.0787(19) Uani 1 1 d . . . . .
H00P H 0.252843 0.349224 0.045675 0.094 Uiso 1 1 calc R U . . .
C00Q C 0.2540(6) 0.0858(4) 0.2387(4) 0.0763(19) Uani 1 1 d . . . . .
H00Q H 0.307034 0.045906 0.207173 0.092 Uiso 1 1 calc R U . . .
C00R C 0.1451(7) 0.3873(4) 0.5794(4) 0.0744(18) Uani 1 1 d . . . . .
H00R H 0.097198 0.436299 0.600830 0.089 Uiso 1 1 calc R U . . .
C00S C 0.4533(7) 0.5963(4) 0.4093(5) 0.0781(19) Uani 1 1 d . . . . .
H00S H 0.432929 0.656037 0.396670 0.094 Uiso 1 1 calc R U . . .
C00T C 0.2918(6) 0.3544(4) 0.1732(4) 0.0664(16) Uani 1 1 d . . . . .
H00T H 0.203148 0.348867 0.191668 0.080 Uiso 1 1 calc R U . . .
C00U C 0.5722(7) 0.4890(5) 0.4961(5) 0.080(2) Uani 1 1 d . . . . .
H00U H 0.631826 0.476813 0.541069 0.097 Uiso 1 1 calc R U . . .
C00V C 0.4537(8) 0.3593(5) 0.0597(4) 0.0793(19) Uani 1 1 d . . . . .
C00W C 0.5553(7) 0.3681(5) 0.1178(5) 0.0812(19) Uani 1 1 d . . . . .
H00W H 0.643979 0.371801 0.099051 0.097 Uiso 1 1 calc R U . . .
O00X O 0.1274(7) -0.0538(5) 0.1589(6) 0.174(4) Uani 1 1 d . . . . .
O00Y O 0.5976(10) 0.3396(8) -0.0531(4) 0.191(4) Uani 1 1 d . . . . .
F2 F 0.5910(5) 0.6445(3) 0.5240(3) 0.1239(17) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C00C 1.362(6) . ?
C003 C007 1.483(7) . ?
C003 C008 1.381(7) . ?
C003 C00N 1.407(8) . ?
N004 O009 1.196(7) . ?
N004 C00D 1.473(9) . ?
N004 O00X 1.207(8) . ?
C005 C006 1.492(8) . ?
C005 C007 1.341(8) . ?
C005 C00B 1.498(7) . ?
C006 C00F 1.393(8) . ?
C006 C00L 1.391(8) . ?
C007 C00A 1.502(8) . ?
C008 H008 0.9300 . ?
C008 C00I 1.382(8) . ?
C00A C00J 1.396(8) . ?
C00A C00M 1.379(8) . ?
C00B C00K 1.375(8) . ?
C00B C00T 1.399(8) . ?
C00C C00I 1.341(8) . ?
C00C C00R 1.380(9) . ?
C00D C00E 1.359(8) . ?
C00D C00Q 1.382(8) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.381(9) . ?
C00F H00F 0.9300 . ?
C00F C00U 1.372(8) . ?
O00G N00H 1.201(9) . ?
N00H C00V 1.462(9) . ?
N00H O00Y 1.212(9) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.368(8) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.376(9) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.383(9) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00R 1.375(9) . ?
C00O C00S 1.353(10) . ?
C00O C00U 1.373(10) . ?
C00O F2 1.369(8) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.370(8) . ?
C00P C00V 1.382(10) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00W 1.357(10) . ?
C00W H00W 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 C003 C007 120.7(5) . . ?
C008 C003 C00N 119.0(5) . . ?
C00N C003 C007 120.3(5) . . ?
O009 N004 C00D 118.9(7) . . ?
O009 N004 O00X 122.8(7) . . ?
O00X N004 C00D 118.1(7) . . ?
C006 C005 C00B 115.4(5) . . ?
C007 C005 C006 120.5(5) . . ?
C007 C005 C00B 124.1(5) . . ?
C00F C006 C005 121.3(5) . . ?
C00L C006 C005 120.5(5) . . ?
C00L C006 C00F 118.2(6) . . ?
C003 C007 C00A 113.8(5) . . ?
C005 C007 C003 122.4(5) . . ?
C005 C007 C00A 123.7(5) . . ?
C003 C008 H008 119.8 . . ?
C003 C008 C00I 120.4(5) . . ?
C00I C008 H008 119.8 . . ?
C00J C00A C007 122.5(5) . . ?
C00M C00A C007 118.9(5) . . ?
C00M C00A C00J 118.6(5) . . ?
C00K C00B C005 120.2(5) . . ?
C00K C00B C00T 118.8(5) . . ?
C00T C00B C005 120.9(5) . . ?
F1 C00C C00R 118.4(6) . . ?
C00I C00C F1 119.4(6) . . ?
C00I C00C C00R 122.2(6) . . ?
C00E C00D N004 119.2(6) . . ?
C00E C00D C00Q 121.9(6) . . ?
C00Q C00D N004 118.9(6) . . ?
C00D C00E H00E 120.6 . . ?
C00D C00E C00M 118.8(6) . . ?
C00M C00E H00E 120.6 . . ?
C006 C00F H00F 119.2 . . ?
C00U C00F C006 121.6(6) . . ?
C00U C00F H00F 119.2 . . ?
O00G N00H C00V 120.0(8) . . ?
O00G N00H O00Y 123.3(8) . . ?
O00Y N00H C00V 116.0(8) . . ?
C008 C00I H00I 120.2 . . ?
C00C C00I C008 119.5(6) . . ?
C00C C00I H00I 120.2 . . ?
C00A C00J H00J 119.7 . . ?
C00Q C00J C00A 120.6(6) . . ?
C00Q C00J H00J 119.7 . . ?
C00B C00K H00K 119.3 . . ?
C00B C00K C00W 121.3(6) . . ?
C00W C00K H00K 119.3 . . ?
C006 C00L H00L 119.9 . . ?
C00S C00L C006 120.3(6) . . ?
C00S C00L H00L 119.9 . . ?
C00A C00M C00E 121.1(6) . . ?
C00A C00M H00M 119.4 . . ?
C00E C00M H00M 119.4 . . ?
C003 C00N H00N 120.1 . . ?
C00R C00N C003 119.8(6) . . ?
C00R C00N H00N 120.1 . . ?
C00S C00O C00U 122.6(6) . . ?
C00S C00O F2 119.2(7) . . ?
F2 C00O C00U 118.2(7) . . ?
C00T C00P H00P 120.1 . . ?
C00T C00P C00V 119.7(6) . . ?
C00V C00P H00P 120.1 . . ?
C00D C00Q H00Q 120.5 . . ?
C00J C00Q C00D 119.0(6) . . ?
C00J C00Q H00Q 120.5 . . ?
C00C C00R H00R 120.5 . . ?
C00N C00R C00C 119.0(6) . . ?
C00N C00R H00R 120.5 . . ?
C00L C00S H00S 120.4 . . ?
C00O C00S C00L 119.3(6) . . ?
C00O C00S H00S 120.4 . . ?
C00B C00T H00T 120.1 . . ?
C00P C00T C00B 119.8(6) . . ?
C00P C00T H00T 120.1 . . ?
C00F C00U C00O 117.9(6) . . ?
C00F C00U H00U 121.0 . . ?
C00O C00U H00U 121.0 . . ?
C00P C00V N00H 118.3(7) . . ?
C00W C00V N00H 120.5(7) . . ?
C00W C00V C00P 121.2(6) . . ?
C00K C00W H00W 120.5 . . ?
C00V C00W C00K 119.1(6) . . ?
C00V C00W H00W 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C00C C00I C008 -179.7(5) . . . . ?
F1 C00C C00R C00N 179.1(6) . . . . ?
C003 C007 C00A C00J -126.8(6) . . . . ?
C003 C007 C00A C00M 51.5(7) . . . . ?
C003 C008 C00I C00C 2.2(9) . . . . ?
C003 C00N C00R C00C -1.0(10) . . . . ?
N004 C00D C00E C00M -179.8(6) . . . . ?
N004 C00D C00Q C00J 179.8(6) . . . . ?
C005 C006 C00F C00U -178.6(6) . . . . ?
C005 C006 C00L C00S 177.9(6) . . . . ?
C005 C007 C00A C00J 51.9(8) . . . . ?
C005 C007 C00A C00M -129.8(6) . . . . ?
C005 C00B C00K C00W 177.0(6) . . . . ?
C005 C00B C00T C00P -178.7(6) . . . . ?
C006 C005 C007 C003 3.5(8) . . . . ?
C006 C005 C007 C00A -175.1(5) . . . . ?
C006 C005 C00B C00K 50.6(7) . . . . ?
C006 C005 C00B C00T -131.0(6) . . . . ?
C006 C00F C00U C00O 0.2(10) . . . . ?
C006 C00L C00S C00O 1.0(10) . . . . ?
C007 C003 C008 C00I 178.8(6) . . . . ?
C007 C003 C00N C00R -179.4(6) . . . . ?
C007 C005 C006 C00F 61.4(8) . . . . ?
C007 C005 C006 C00L -119.3(6) . . . . ?
C007 C005 C00B C00K -131.2(6) . . . . ?
C007 C005 C00B C00T 47.2(8) . . . . ?
C007 C00A C00J C00Q 178.0(6) . . . . ?
C007 C00A C00M C00E -178.1(6) . . . . ?
C008 C003 C007 C005 -118.4(6) . . . . ?
C008 C003 C007 C00A 60.3(7) . . . . ?
C008 C003 C00N C00R 1.7(9) . . . . ?
O009 N004 C00D C00E -3.8(10) . . . . ?
O009 N004 C00D C00Q 177.2(7) . . . . ?
C00A C00J C00Q C00D -0.2(10) . . . . ?
C00B C005 C006 C00F -120.4(6) . . . . ?
C00B C005 C006 C00L 58.9(7) . . . . ?
C00B C005 C007 C003 -174.5(5) . . . . ?
C00B C005 C007 C00A 6.9(8) . . . . ?
C00B C00K C00W C00V 1.6(10) . . . . ?
C00D C00E C00M C00A 0.3(10) . . . . ?
C00E C00D C00Q C00J 0.8(10) . . . . ?
C00F C006 C00L C00S -2.8(9) . . . . ?
O00G N00H C00V C00P 6.8(12) . . . . ?
O00G N00H C00V C00W -173.6(9) . . . . ?
N00H C00V C00W C00K -179.7(7) . . . . ?
C00I C00C C00R C00N 1.0(10) . . . . ?
C00J C00A C00M C00E 0.2(9) . . . . ?
C00K C00B C00T C00P -0.3(9) . . . . ?
C00L C006 C00F C00U 2.1(9) . . . . ?
C00M C00A C00J C00Q -0.3(9) . . . . ?
C00N C003 C007 C005 62.7(7) . . . . ?
C00N C003 C007 C00A -118.6(6) . . . . ?
C00N C003 C008 C00I -2.3(8) . . . . ?
C00P C00V C00W C00K -0.1(11) . . . . ?
C00Q C00D C00E C00M -0.8(10) . . . . ?
C00R C00C C00I C008 -1.6(9) . . . . ?
C00S C00O C00U C00F -2.1(11) . . . . ?
C00T C00B C00K C00W -1.4(9) . . . . ?
C00T C00P C00V N00H 178.0(6) . . . . ?
C00T C00P C00V C00W -1.7(11) . . . . ?
C00U C00O C00S C00L 1.5(11) . . . . ?
C00V C00P C00T C00B 1.8(10) . . . . ?
O00X N004 C00D C00E 171.1(8) . . . . ?
O00X N004 C00D C00Q -7.9(11) . . . . ?
O00Y N00H C00V C00P -163.6(9) . . . . ?
O00Y N00H C00V C00W 16.1(13) . . . . ?
F2 C00O C00S C00L 179.5(6) . . . . ?
F2 C00O C00U C00F 179.9(6) . . . . ?

####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 2292048'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 N2 O4'
_chemical_formula_sum            'C26 H18 N2 O4'
_chemical_formula_weight         422.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   20.3504(18)
_cell_length_b                   10.4953(9)
_cell_length_c                   20.6433(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.595(7)
_cell_angle_gamma                90
_cell_volume                     4408.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5660
_cell_measurement_theta_min      2.0070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22454
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4564
_reflns_number_total             11189
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C44(H44), C3(H3), C50(H50), C39(H39), C35(H35), C20(H20), C16(H16),
 C28(H28), C23(H23), C42(H42), C26(H26), C2(H2), C32(H32), C18(H18), C6(H6),
 C45(H45), C11(H11), C52(H52), C41(H41), C25(H25), C48(H48), C9(H9), C37(H37),
 C29(H29), C19(H19), C13(H13), C38(H38), C31(H31), C49(H49), C51(H51), C5(H5),
 C36(H36), C17(H17), C12(H12), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C21 C 0.34234(13) 0.0587(2) 0.16804(11) 0.0466(6) Uani 1 1 d . . . . .
O4 O 0.57879(12) -0.0498(3) 0.18872(14) 0.1111(10) Uani 1 1 d . . . . .
C47 C 0.71279(12) 0.5797(2) 0.23560(11) 0.0431(6) Uani 1 1 d . . . . .
C33 C 0.60904(12) 0.4701(2) 0.27110(11) 0.0440(6) Uani 1 1 d . . . . .
C4 C 0.19394(13) 0.2545(2) 0.09974(11) 0.0488(7) Uani 1 1 d . . . . .
C46 C 0.66144(13) 0.5450(2) 0.28524(11) 0.0454(6) Uani 1 1 d . . . . .
C7 C 0.25953(13) 0.1912(2) 0.10739(11) 0.0469(6) Uani 1 1 d . . . . .
N1 N -0.00007(15) 0.4056(3) 0.07851(18) 0.0812(8) Uani 1 1 d . . . . .
C43 C 0.67295(12) 0.6041(2) 0.35058(12) 0.0462(6) Uani 1 1 d . . . . .
C14 C 0.27490(13) 0.1157(2) 0.15882(11) 0.0464(6) Uani 1 1 d . . . . .
C22 C 0.39915(15) 0.1325(3) 0.17225(14) 0.0613(8) Uani 1 1 d . . . . .
H22 H 0.395800 0.220677 0.168967 0.074 Uiso 1 1 calc R U . . .
O2 O -0.03116(13) 0.3814(3) 0.02813(16) 0.1149(10) Uani 1 1 d . . . . .
O1 O -0.02288(13) 0.4643(3) 0.12483(15) 0.1147(10) Uani 1 1 d . . . . .
C30 C 0.60121(13) 0.4111(2) 0.20477(12) 0.0472(6) Uani 1 1 d . . . . .
N2 N 0.52948(15) -0.1137(3) 0.19642(13) 0.0797(8) Uani 1 1 d . . . . .
C34 C 0.55589(12) 0.4413(2) 0.31896(12) 0.0472(6) Uani 1 1 d . . . . .
O3 O 0.53163(13) -0.2273(3) 0.21198(16) 0.1229(11) Uani 1 1 d . . . . .
C44 C 0.67490(15) 0.7374(3) 0.35605(13) 0.0608(8) Uani 1 1 d . . . . .
H44 H 0.669652 0.787374 0.319146 0.073 Uiso 1 1 calc R U . . .
C3 C 0.16018(14) 0.2500(3) 0.04039(12) 0.0563(7) Uani 1 1 d . . . . .
H3 H 0.180138 0.211520 0.005109 0.068 Uiso 1 1 calc R U . . .
C50 C 0.80912(16) 0.6450(3) 0.14571(14) 0.0668(8) Uani 1 1 d . . . . .
H50 H 0.841119 0.667132 0.115891 0.080 Uiso 1 1 calc R U . . .
C8 C 0.30738(13) 0.2131(3) 0.05330(12) 0.0504(7) Uani 1 1 d . . . . .
C39 C 0.52753(14) 0.5361(3) 0.35725(13) 0.0609(8) Uani 1 1 d . . . . .
H39 H 0.539144 0.620953 0.351294 0.073 Uiso 1 1 calc R U . . .
C15 C 0.22686(13) 0.0793(2) 0.21056(11) 0.0455(6) Uani 1 1 d . . . . .
C35 C 0.53430(14) 0.3153(3) 0.32713(13) 0.0571(7) Uani 1 1 d . . . . .
H35 H 0.550814 0.251429 0.300644 0.069 Uiso 1 1 calc R U . . .
O8 O 0.70945(15) 0.7143(3) 0.58143(11) 0.1153(10) Uani 1 1 d . . . . .
C1 C 0.06853(15) 0.3601(3) 0.08491(15) 0.0598(8) Uani 1 1 d . . . . .
C20 C 0.24002(14) 0.1096(3) 0.27560(12) 0.0550(7) Uani 1 1 d . . . . .
H20 H 0.278298 0.153439 0.286485 0.066 Uiso 1 1 calc R U . . .
C16 C 0.16997(14) 0.0122(3) 0.19638(13) 0.0591(7) Uani 1 1 d . . . . .
H16 H 0.160741 -0.010168 0.153647 0.071 Uiso 1 1 calc R U . . .
C28 C 0.64140(16) 0.2737(3) 0.11944(15) 0.0678(8) Uani 1 1 d . . . . .
H28 H 0.671530 0.214365 0.104331 0.081 Uiso 1 1 calc R U . . .
C23 C 0.46055(15) 0.0776(3) 0.18121(14) 0.0662(8) Uani 1 1 d . . . . .
H23 H 0.498121 0.127791 0.183959 0.079 Uiso 1 1 calc R U . . .
C42 C 0.68254(14) 0.5318(3) 0.40612(13) 0.0589(7) Uani 1 1 d . . . . .
H42 H 0.681911 0.443340 0.403236 0.071 Uiso 1 1 calc R U . . .
C26 C 0.34875(14) -0.0732(2) 0.17413(13) 0.0542(7) Uani 1 1 d . . . . .
H26 H 0.311301 -0.123880 0.172280 0.065 Uiso 1 1 calc R U . . .
C27 C 0.59010(17) 0.3146(3) 0.08055(13) 0.0630(8) Uani 1 1 d . . . . .
C2 C 0.09764(15) 0.3015(3) 0.03267(14) 0.0615(8) Uani 1 1 d . . . . .
H2 H 0.075770 0.296432 -0.007029 0.074 Uiso 1 1 calc R U . . .
C32 C 0.54204(15) 0.3972(3) 0.10235(13) 0.0648(8) Uani 1 1 d . . . . .
H32 H 0.507067 0.421158 0.075664 0.078 Uiso 1 1 calc R U . . .
C18 C 0.14017(15) 0.0087(3) 0.30855(13) 0.0627(8) Uani 1 1 d . . . . .
H18 H 0.111337 -0.015174 0.341043 0.075 Uiso 1 1 calc R U . . .
C40 C 0.69339(14) 0.7198(3) 0.46994(12) 0.0585(7) Uani 1 1 d . . . . .
C6 C 0.10197(17) 0.3736(3) 0.14340(15) 0.0721(9) Uani 1 1 d . . . . .
H6 H 0.082736 0.417051 0.177567 0.086 Uiso 1 1 calc R U . . .
C45 C 0.68453(15) 0.7955(3) 0.41555(14) 0.0668(8) Uani 1 1 d . . . . .
H45 H 0.685049 0.883845 0.418995 0.080 Uiso 1 1 calc R U . . .
N3 N 0.58845(19) 0.2733(3) 0.01219(15) 0.0974(10) Uani 1 1 d . . . . .
N4 N 0.70412(16) 0.7814(3) 0.53320(14) 0.0912(9) Uani 1 1 d . . . . .
C11 C 0.40122(18) 0.2570(5) -0.04218(16) 0.0944(12) Uani 1 1 d . . . . .
H11 H 0.433006 0.272249 -0.073275 0.113 Uiso 1 1 calc R U . . .
C52 C 0.77738(14) 0.5375(2) 0.24287(13) 0.0540(7) Uani 1 1 d . . . . .
H52 H 0.788807 0.487608 0.278457 0.065 Uiso 1 1 calc R U . . .
C24 C 0.46462(14) -0.0536(3) 0.18597(12) 0.0563(7) Uani 1 1 d . . . . .
C41 C 0.69313(15) 0.5896(3) 0.46639(13) 0.0638(8) Uani 1 1 d . . . . .
H41 H 0.699875 0.540412 0.503351 0.077 Uiso 1 1 calc R U . . .
O7 O 0.70675(19) 0.8986(3) 0.53529(13) 0.1482(14) Uani 1 1 d . . . . .
C25 C 0.40948(15) -0.1302(3) 0.18285(13) 0.0609(8) Uani 1 1 d . . . . .
H25 H 0.413115 -0.218250 0.186536 0.073 Uiso 1 1 calc R U . . .
C48 C 0.69751(14) 0.6563(3) 0.18287(13) 0.0622(8) Uani 1 1 d . . . . .
H48 H 0.654825 0.686466 0.177496 0.075 Uiso 1 1 calc R U . . .
C9 C 0.32180(16) 0.3370(3) 0.03427(13) 0.0700(9) Uani 1 1 d . . . . .
H9 H 0.300003 0.405698 0.052745 0.084 Uiso 1 1 calc R U . . .
C37 C 0.46278(16) 0.3787(4) 0.41326(15) 0.0763(9) Uani 1 1 d . . . . .
H37 H 0.432776 0.358083 0.445282 0.092 Uiso 1 1 calc R U . . .
C29 C 0.64714(15) 0.3234(3) 0.18211(13) 0.0599(8) Uani 1 1 d . . . . .
H29 H 0.681762 0.297874 0.208848 0.072 Uiso 1 1 calc R U . . .
C19 C 0.19664(15) 0.0751(3) 0.32374(12) 0.0605(8) Uani 1 1 d . . . . .
H19 H 0.205684 0.096825 0.366584 0.073 Uiso 1 1 calc R U . . .
C13 C 0.33878(16) 0.1133(3) 0.02274(13) 0.0678(9) Uani 1 1 d . . . . .
H13 H 0.328462 0.030067 0.034341 0.081 Uiso 1 1 calc R U . . .
C38 C 0.48188(15) 0.5035(4) 0.40433(15) 0.0759(9) Uani 1 1 d . . . . .
H38 H 0.463998 0.566979 0.430156 0.091 Uiso 1 1 calc R U . . .
C31 C 0.54770(13) 0.4432(3) 0.16541(13) 0.0563(7) Uani 1 1 d . . . . .
H31 H 0.515180 0.496410 0.181548 0.068 Uiso 1 1 calc R U . . .
C49 C 0.74526(16) 0.6889(3) 0.13770(14) 0.0710(9) Uani 1 1 d . . . . .
H49 H 0.734288 0.739890 0.102355 0.085 Uiso 1 1 calc R U . . .
C51 C 0.82512(14) 0.5690(3) 0.19766(14) 0.0578(7) Uani 1 1 d . . . . .
H51 H 0.867779 0.538469 0.202665 0.069 Uiso 1 1 calc R U . . .
C5 C 0.16432(16) 0.3216(3) 0.15056(13) 0.0650(8) Uani 1 1 d . . . . .
H5 H 0.186867 0.331397 0.189664 0.078 Uiso 1 1 calc R U . . .
C36 C 0.48858(16) 0.2846(3) 0.37427(16) 0.0721(9) Uani 1 1 d . . . . .
H36 H 0.475346 0.200425 0.379538 0.087 Uiso 1 1 calc R U . . .
C17 C 0.12654(15) -0.0224(3) 0.24438(13) 0.0658(8) Uani 1 1 d . . . . .
H17 H 0.088274 -0.066467 0.233718 0.079 Uiso 1 1 calc R U . . .
O6 O 0.55211(16) 0.3327(3) -0.02595(13) 0.1277(11) Uani 1 1 d . . . . .
O5 O 0.6271(2) 0.1943(3) -0.00528(14) 0.1825(19) Uani 1 1 d . . . . .
C12 C 0.38570(18) 0.1342(4) -0.02518(15) 0.0868(11) Uani 1 1 d . . . . .
H12 H 0.406138 0.065789 -0.045290 0.104 Uiso 1 1 calc R U . . .
C10 C 0.3695(2) 0.3573(4) -0.01304(17) 0.0968(13) Uani 1 1 d . . . . .
H10 H 0.380045 0.440198 -0.024993 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C21 C14 1.507(3) . ?
C21 C22 1.394(4) . ?
C21 C26 1.395(3) . ?
O4 N2 1.219(3) . ?
C47 C46 1.516(3) . ?
C47 C52 1.394(4) . ?
C47 C48 1.386(3) . ?
C33 C46 1.354(3) . ?
C33 C30 1.510(3) . ?
C33 C34 1.503(3) . ?
C4 C7 1.498(4) . ?
C4 C3 1.399(3) . ?
C4 C5 1.405(3) . ?
C46 C43 1.501(3) . ?
C7 C14 1.359(3) . ?
C7 C8 1.507(3) . ?
N1 O2 1.238(4) . ?
N1 O1 1.232(4) . ?
N1 C1 1.480(4) . ?
C43 C44 1.404(4) . ?
C43 C42 1.388(3) . ?
C14 C15 1.505(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C30 C29 1.396(3) . ?
C30 C31 1.394(4) . ?
N2 O3 1.236(4) . ?
N2 C24 1.477(4) . ?
C34 C39 1.399(4) . ?
C34 C35 1.404(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.387(4) . ?
C50 C51 1.373(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.383(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.394(4) . ?
C15 C20 1.403(3) . ?
C15 C16 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(4) . ?
O8 N4 1.224(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(4) . ?
C28 C29 1.399(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.399(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(4) . ?
C27 C32 1.386(4) . ?
C27 N3 1.476(4) . ?
C2 H2 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.392(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(4) . ?
C18 C17 1.390(4) . ?
C40 C45 1.386(4) . ?
C40 N4 1.472(4) . ?
C40 C41 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(4) . ?
C45 H45 0.9300 . ?
N3 O6 1.242(4) . ?
N3 O5 1.201(4) . ?
N4 O7 1.231(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C11 C10 1.376(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.394(4) . ?
C24 C25 1.381(4) . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(4) . ?
C37 C36 1.382(4) . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.399(4) . ?
C38 H38 0.9300 . ?
C31 H31 0.9300 . ?
C49 H49 0.9300 . ?
C51 H51 0.9300 . ?
C5 H5 0.9300 . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 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
C22 C21 C14 122.7(2) . . ?
C22 C21 C26 118.0(2) . . ?
C26 C21 C14 119.3(2) . . ?
C52 C47 C46 120.4(2) . . ?
C48 C47 C46 121.3(2) . . ?
C48 C47 C52 118.2(2) . . ?
C46 C33 C30 120.6(2) . . ?
C46 C33 C34 123.1(2) . . ?
C34 C33 C30 116.3(2) . . ?
C3 C4 C7 120.4(2) . . ?
C3 C4 C5 117.4(3) . . ?
C5 C4 C7 122.2(2) . . ?
C33 C46 C47 122.8(2) . . ?
C33 C46 C43 123.3(2) . . ?
C43 C46 C47 113.9(2) . . ?
C4 C7 C8 115.9(2) . . ?
C14 C7 C4 122.6(2) . . ?
C14 C7 C8 121.5(2) . . ?
O2 N1 C1 118.8(3) . . ?
O1 N1 O2 124.1(3) . . ?
O1 N1 C1 117.0(3) . . ?
C44 C43 C46 119.2(2) . . ?
C42 C43 C46 122.4(2) . . ?
C42 C43 C44 118.4(2) . . ?
C7 C14 C21 122.1(2) . . ?
C7 C14 C15 123.8(2) . . ?
C15 C14 C21 114.0(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C29 C30 C33 120.7(2) . . ?
C31 C30 C33 120.3(2) . . ?
C31 C30 C29 119.1(2) . . ?
O4 N2 O3 122.6(3) . . ?
O4 N2 C24 118.8(3) . . ?
O3 N2 C24 118.6(3) . . ?
C39 C34 C33 122.1(2) . . ?
C39 C34 C35 118.1(3) . . ?
C35 C34 C33 119.8(2) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0(3) . . ?
C9 C8 C7 119.4(2) . . ?
C13 C8 C7 121.9(2) . . ?
C13 C8 C9 118.7(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C20 C15 C14 120.2(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 C20 118.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C2 C1 N1 119.1(3) . . ?
C2 C1 C6 121.0(3) . . ?
C6 C1 N1 119.9(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.5(3) . . ?
C29 C28 H28 120.7 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.1(2) . . ?
C41 C42 H42 119.4 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C32 122.6(3) . . ?
C28 C27 N3 118.3(3) . . ?
C32 C27 N3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C27 C32 H32 121.0 . . ?
C27 C32 C31 118.0(3) . . ?
C31 C32 H32 121.0 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C45 C40 N4 118.9(3) . . ?
C41 C40 C45 121.9(2) . . ?
C41 C40 N4 119.2(3) . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C44 C45 C40 118.9(3) . . ?
C44 C45 H45 120.6 . . ?
C40 C45 H45 120.6 . . ?
O6 N3 C27 117.8(3) . . ?
O5 N3 C27 118.8(4) . . ?
O5 N3 O6 122.9(3) . . ?
O8 N4 C40 118.7(3) . . ?
O8 N4 O7 122.9(3) . . ?
O7 N4 C40 118.4(3) . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C47 C52 H52 119.5 . . ?
C47 C52 C51 121.1(2) . . ?
C51 C52 H52 119.5 . . ?
C23 C24 N2 119.2(3) . . ?
C25 C24 N2 118.8(3) . . ?
C25 C24 C23 121.9(3) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 C42 118.8(3) . . ?
C40 C41 H41 120.6 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.5(3) . . ?
C36 C37 H37 120.3 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C8 C13 H13 119.2 . . ?
C8 C13 C12 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C50 C49 C48 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C14 C15 C20 59.6(3) . . . . ?
C21 C14 C15 C16 -118.4(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C21 C26 C25 C24 0.5(4) . . . . ?
O4 N2 C24 C23 -13.4(4) . . . . ?
O4 N2 C24 C25 168.2(3) . . . . ?
C47 C46 C43 C44 59.7(3) . . . . ?
C47 C46 C43 C42 -119.6(3) . . . . ?
C47 C52 C51 C50 1.5(4) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C33 C46 C43 C44 -118.6(3) . . . . ?
C33 C46 C43 C42 62.2(4) . . . . ?
C33 C30 C29 C28 -176.9(2) . . . . ?
C33 C30 C31 C32 175.3(2) . . . . ?
C33 C34 C39 C38 -175.3(2) . . . . ?
C33 C34 C35 C36 175.4(2) . . . . ?
C4 C7 C14 C21 -176.3(2) . . . . ?
C4 C7 C14 C15 4.8(4) . . . . ?
C4 C7 C8 C9 53.3(3) . . . . ?
C4 C7 C8 C13 -128.2(3) . . . . ?
C4 C3 C2 C1 0.9(4) . . . . ?
C46 C47 C52 C51 -179.9(2) . . . . ?
C46 C47 C48 C49 179.4(3) . . . . ?
C46 C33 C30 C29 63.2(3) . . . . ?
C46 C33 C30 C31 -117.0(3) . . . . ?
C46 C33 C34 C39 45.7(4) . . . . ?
C46 C33 C34 C35 -133.0(3) . . . . ?
C46 C43 C44 C45 179.1(3) . . . . ?
C46 C43 C42 C41 -180.0(3) . . . . ?
C7 C4 C3 C2 176.3(2) . . . . ?
C7 C4 C5 C6 -176.5(3) . . . . ?
C7 C14 C15 C20 -121.5(3) . . . . ?
C7 C14 C15 C16 60.6(4) . . . . ?
C7 C8 C9 C10 175.8(3) . . . . ?
C7 C8 C13 C12 -176.7(3) . . . . ?
N1 C1 C2 C3 -175.0(3) . . . . ?
N1 C1 C6 C5 174.8(3) . . . . ?
C43 C44 C45 C40 1.1(5) . . . . ?
C43 C42 C41 C40 0.5(5) . . . . ?
C14 C21 C22 C23 179.5(2) . . . . ?
C14 C21 C26 C25 -179.8(2) . . . . ?
C14 C7 C8 C9 -128.5(3) . . . . ?
C14 C7 C8 C13 50.0(4) . . . . ?
C14 C15 C20 C19 -179.1(2) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C22 C21 C14 C7 57.8(3) . . . . ?
C22 C21 C14 C15 -123.3(3) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C22 C23 C24 N2 -179.2(2) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
O2 N1 C1 C2 5.3(4) . . . . ?
O2 N1 C1 C6 -172.9(3) . . . . ?
O1 N1 C1 C2 -175.7(3) . . . . ?
O1 N1 C1 C6 6.2(4) . . . . ?
C30 C33 C46 C47 3.3(4) . . . . ?
C30 C33 C46 C43 -178.6(2) . . . . ?
C30 C33 C34 C39 -134.1(3) . . . . ?
C30 C33 C34 C35 47.2(3) . . . . ?
N2 C24 C25 C26 178.9(2) . . . . ?
C34 C33 C46 C47 -176.4(2) . . . . ?
C34 C33 C46 C43 1.7(4) . . . . ?
C34 C33 C30 C29 -117.0(3) . . . . ?
C34 C33 C30 C31 62.7(3) . . . . ?
C34 C39 C38 C37 -1.4(5) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
O3 N2 C24 C23 167.3(3) . . . . ?
O3 N2 C24 C25 -11.1(4) . . . . ?
C44 C43 C42 C41 0.8(4) . . . . ?
C3 C4 C7 C14 -133.3(3) . . . . ?
C3 C4 C7 C8 44.9(3) . . . . ?
C3 C4 C5 C6 4.4(4) . . . . ?
C8 C7 C14 C21 5.5(4) . . . . ?
C8 C7 C14 C15 -173.3(2) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C8 C13 C12 C11 0.3(5) . . . . ?
C39 C34 C35 C36 -3.3(4) . . . . ?
C15 C20 C19 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C35 C34 C39 C38 3.4(4) . . . . ?
C1 C6 C5 C4 -0.6(5) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C16 C15 C20 C19 -1.1(4) . . . . ?
C28 C27 C32 C31 2.2(5) . . . . ?
C28 C27 N3 O6 -163.4(3) . . . . ?
C28 C27 N3 O5 8.6(5) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C42 C43 C44 C45 -1.6(4) . . . . ?
C26 C21 C14 C7 -123.7(3) . . . . ?
C26 C21 C14 C15 55.3(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C27 C32 C31 C30 2.3(4) . . . . ?
C2 C1 C6 C5 -3.3(5) . . . . ?
C32 C27 N3 O6 13.7(5) . . . . ?
C32 C27 N3 O5 -174.3(4) . . . . ?
C6 C1 C2 C3 3.1(4) . . . . ?
C45 C40 N4 O8 177.3(3) . . . . ?
C45 C40 N4 O7 -2.1(5) . . . . ?
C45 C40 C41 C42 -1.0(5) . . . . ?
N3 C27 C32 C31 -174.7(3) . . . . ?
N4 C40 C45 C44 179.6(3) . . . . ?
N4 C40 C41 C42 179.7(3) . . . . ?
C52 C47 C46 C33 -114.8(3) . . . . ?
C52 C47 C46 C43 66.9(3) . . . . ?
C52 C47 C48 C49 0.9(4) . . . . ?
C41 C40 C45 C44 0.3(5) . . . . ?
C41 C40 N4 O8 -3.4(5) . . . . ?
C41 C40 N4 O7 177.3(4) . . . . ?
C48 C47 C46 C33 66.7(3) . . . . ?
C48 C47 C46 C43 -111.5(3) . . . . ?
C48 C47 C52 C51 -1.4(4) . . . . ?
C9 C8 C13 C12 1.8(4) . . . . ?
C29 C30 C31 C32 -5.0(4) . . . . ?
C29 C28 C27 C32 -3.8(5) . . . . ?
C29 C28 C27 N3 173.2(3) . . . . ?
C19 C18 C17 C16 0.7(5) . . . . ?
C13 C8 C9 C10 -2.7(4) . . . . ?
C38 C37 C36 C35 1.1(5) . . . . ?
C31 C30 C29 C28 3.4(4) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C51 C50 C49 C48 0.5(5) . . . . ?
C5 C4 C7 C14 47.6(4) . . . . ?
C5 C4 C7 C8 -134.1(3) . . . . ?
C5 C4 C3 C2 -4.6(4) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C12 C11 C10 C9 0.5(6) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2292051'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N2 O4, 3.442(C0.291 H0.581 Cl0.872)'
_chemical_formula_sum            'C39 H28 Cl3 N2 O4'
_chemical_formula_weight         694.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.6110(16)
_cell_length_b                   15.7246(9)
_cell_length_c                   10.9215(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.760(7)
_cell_angle_gamma                90
_cell_volume                     3404.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3800
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.712
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10179
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.162
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.712
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2531
_reflns_number_total             3908
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0938P)²+0.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-C3 \\sim Cl2_$1-C3 \\sim Cl2-C3
 with sigma of 0.002
 Cl2-Cl1 \\sim Cl2_$1-Cl1 \\sim Cl2-Cl2_$1
 with sigma of 0.002
 Cl1-C3 \\sim Cl1A-C3A
 with sigma of 0.02
 Cl2-C3 \\sim Cl2A-C3A
 with sigma of 0.02
 C3-Cl3 \\sim C3A-Cl3A
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
 Cl1-Cl3 \\sim Cl1A-Cl3A
 with sigma of 0.04
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.04
3. Rigid bond restraints
 C3, Cl1, Cl2, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, Cl2, C3, Cl3, C3A, Cl1A, Cl2A, Cl3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim C3 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Cl1 \\sim Cl2 \\sim C3 \\sim Cl3 \\sim C3A \\sim Cl1A \\sim Cl2A \\sim Cl3A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Others
 Sof(H3A)=1-FVAR(1)
 Sof(C3A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=0.5*(1-FVAR(2))
 Sof(Cl1)=Sof(Cl2)=Sof(C3)=Sof(Cl3)=0.5*FVAR(2)
 Sof(H3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C3A(H3A)
6.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D),
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.53069(8) 0.47595(9) 0.25282(17) 0.0432(4) Uani 1 1 d . . . . .
C002 C 0.56937(8) 0.55498(10) 0.26394(17) 0.0449(4) Uani 1 1 d . . . . .
C003 C 0.56450(8) 0.39565(10) 0.24605(17) 0.0442(4) Uani 1 1 d . . . . .
N004 N 0.66525(12) 0.17386(12) 0.2273(3) 0.0789(6) Uani 1 1 d . . . . .
C005 C 0.53091(9) 0.33458(11) 0.14362(18) 0.0509(4) Uani 1 1 d . . . . .
H005 H 0.485778 0.342947 0.078741 0.061 Uiso 1 1 calc R U . . .
C006 C 0.60022(9) 0.56536(11) 0.18072(18) 0.0496(4) Uani 1 1 d . . . . .
H006 H 0.598728 0.521303 0.122491 0.060 Uiso 1 1 calc R U . . .
O007 O 0.71857(10) 0.15523(12) 0.3314(3) 0.1128(7) Uani 1 1 d . . . . .
C008 C 0.62962(10) 0.25029(11) 0.2343(2) 0.0579(5) Uani 1 1 d . . . . .
C009 C 0.57665(9) 0.62036(11) 0.35568(19) 0.0546(5) Uani 1 1 d . . . . .
H009 H 0.559428 0.613597 0.417126 0.066 Uiso 1 1 calc R U . . .
C00A C 0.63204(9) 0.38238(11) 0.3410(2) 0.0544(5) Uani 1 1 d . . . . .
H00A H 0.655629 0.423606 0.407989 0.065 Uiso 1 1 calc R U . . .
C00B C 0.63666(9) 0.70748(11) 0.2694(2) 0.0538(5) Uani 1 1 d . . . . .
C00C C 0.63295(9) 0.64022(11) 0.1837(2) 0.0537(4) Uani 1 1 d . . . . .
H00C H 0.652930 0.645636 0.126932 0.064 Uiso 1 1 calc R U . . .
C00D C 0.56320(10) 0.26170(12) 0.1362(2) 0.0577(5) Uani 1 1 d . . . . .
H00D H 0.540582 0.221463 0.066697 0.069 Uiso 1 1 calc R U . . .
C00E C 0.60902(10) 0.69530(12) 0.3574(2) 0.0594(5) Uani 1 1 d . . . . .
H00E H 0.612344 0.738417 0.418694 0.071 Uiso 1 1 calc R U . . .
O00F O 0.64064(14) 0.13313(13) 0.1203(2) 0.1189(8) Uani 1 1 d . . . . .
C00G C 0.66492(10) 0.30880(12) 0.3376(2) 0.0627(5) Uani 1 1 d . . . . .
H00G H 0.709716 0.299251 0.403413 0.075 Uiso 1 1 calc R U . . .
C00H C 0.66860(10) 0.78982(11) 0.2654(3) 0.0658(6) Uani 1 1 d . . . . .
C00I C 0.65979(14) 0.82196(14) 0.1393(3) 0.0838(7) Uani 1 1 d . . . . .
H00I H 0.634896 0.791262 0.057440 0.101 Uiso 1 1 calc R U . . .
C00J C 0.70595(13) 0.83681(14) 0.3868(3) 0.0882(8) Uani 1 1 d . . . . .
H00J H 0.712013 0.816737 0.472151 0.106 Uiso 1 1 calc R U . . .
C00L C 0.73410(15) 0.91398(17) 0.3793(5) 0.1110(11) Uani 1 1 d . . . . .
H00L H 0.759315 0.944984 0.460683 0.133 Uiso 1 1 calc R U . . .
C00M C 0.72562(17) 0.94494(16) 0.2564(5) 0.1201(14) Uani 1 1 d . . . . .
H00M H 0.745106 0.996520 0.253806 0.144 Uiso 1 1 calc R U . . .
C00N C 0.68786(18) 0.89964(18) 0.1345(4) 0.1080(10) Uani 1 1 d . . . . .
H00N H 0.681306 0.921153 0.049518 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5081(5) 0.0891(4) 0.2741(15) 0.271(6) Uani 0.291(6) 1 d D U P A -1
Cl2 Cl 0.5511(4) -0.0618(4) 0.2155(14) 0.250(5) Uani 0.291(6) 1 d D U P A -1
C3 C 0.4810(6) -0.0075(4) 0.1937(16) 0.161(5) Uani 0.291(6) 1 d D U P A -1
H3 H 0.440179 -0.009570 0.102554 0.194 Uiso 0.581(13) 1 calc R U P A -1
Cl3 Cl 0.4781(9) -0.0534(10) 0.3498(19) 0.346(9) Uani 0.291(6) 1 d D U P A -1
C3A C 0.4779(10) -0.0214(11) 0.170(2) 0.186(7) Uani 0.209(6) 1 d D U P A -2
H3A H 0.450075 -0.019722 0.067673 0.223 Uiso 0.419(13) 1 calc R U P A -2
Cl1A Cl 0.5373(12) 0.0610(13) 0.250(3) 0.342(11) Uani 0.209(6) 1 d D U P A -2
Cl2A Cl 0.5149(7) -0.1148(7) 0.243(2) 0.214(9) Uani 0.209(6) 1 d D U P A -2
Cl3A Cl 0.4350(8) -0.0045(10) 0.276(2) 0.259(7) Uani 0.209(6) 1 d D U P A -2


_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
C001 C001 1.359(3) 2_655 ?
C001 C002 1.491(2) . ?
C001 C003 1.496(2) . ?
C002 C006 1.396(2) . ?
C002 C009 1.389(2) . ?
C003 C005 1.390(2) . ?
C003 C00A 1.388(2) . ?
N004 O007 1.230(3) . ?
N004 C008 1.469(2) . ?
N004 O00F 1.209(3) . ?
C005 H005 0.9300 . ?
C005 C00D 1.382(2) . ?
C006 H006 0.9300 . ?
C006 C00C 1.383(2) . ?
C008 C00D 1.374(3) . ?
C008 C00G 1.374(3) . ?
C009 H009 0.9300 . ?
C009 C00E 1.383(3) . ?
C00A H00A 0.9300 . ?
C00A C00G 1.385(3) . ?
C00B C00C 1.388(3) . ?
C00B C00E 1.389(3) . ?
C00B C00H 1.494(2) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00G H00G 0.9300 . ?
C00H C00I 1.388(4) . ?
C00H C00J 1.393(3) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.389(4) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.391(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.352(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.384(5) . ?
C00N H00N 0.9300 . ?
Cl1 C3 1.713(7) . ?
Cl2 C3 1.713(7) . ?
C3 H3 0.9800 . ?
C3 Cl3 1.882(16) . ?
C3A H3A 0.9800 . ?
C3A Cl1A 1.766(18) . ?
C3A Cl2A 1.689(16) . ?
C3A Cl3A 1.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C001 C001 C002 123.36(9) 2_655 . ?
C001 C001 C003 122.18(9) 2_655 . ?
C002 C001 C003 114.45(14) . . ?
C006 C002 C001 120.12(15) . . ?
C009 C002 C001 122.49(15) . . ?
C009 C002 C006 117.39(15) . . ?
C005 C003 C001 121.89(14) . . ?
C00A C003 C001 119.65(15) . . ?
C00A C003 C005 118.41(15) . . ?
O007 N004 C008 117.7(2) . . ?
O00F N004 O007 123.9(2) . . ?
O00F N004 C008 118.4(2) . . ?
C003 C005 H005 119.3 . . ?
C00D C005 C003 121.36(16) . . ?
C00D C005 H005 119.3 . . ?
C002 C006 H006 119.5 . . ?
C00C C006 C002 120.92(16) . . ?
C00C C006 H006 119.5 . . ?
C00D C008 N004 119.16(19) . . ?
C00D C008 C00G 122.54(16) . . ?
C00G C008 N004 118.28(18) . . ?
C002 C009 H009 119.4 . . ?
C00E C009 C002 121.27(17) . . ?
C00E C009 H009 119.4 . . ?
C003 C00A H00A 119.4 . . ?
C00G C00A C003 121.15(17) . . ?
C00G C00A H00A 119.4 . . ?
C00C C00B C00E 117.42(16) . . ?
C00C C00B C00H 120.90(18) . . ?
C00E C00B C00H 121.67(17) . . ?
C006 C00C C00B 121.49(17) . . ?
C006 C00C H00C 119.3 . . ?
C00B C00C H00C 119.3 . . ?
C005 C00D H00D 120.9 . . ?
C008 C00D C005 118.22(17) . . ?
C008 C00D H00D 120.9 . . ?
C009 C00E C00B 121.31(17) . . ?
C009 C00E H00E 119.3 . . ?
C00B C00E H00E 119.3 . . ?
C008 C00G C00A 118.28(17) . . ?
C008 C00G H00G 120.9 . . ?
C00A C00G H00G 120.9 . . ?
C00I C00H C00B 120.3(2) . . ?
C00I C00H C00J 118.9(2) . . ?
C00J C00H C00B 120.8(2) . . ?
C00H C00I H00I 119.7 . . ?
C00H C00I C00N 120.5(3) . . ?
C00N C00I H00I 119.7 . . ?
C00H C00J H00J 120.3 . . ?
C00L C00J C00H 119.5(3) . . ?
C00L C00J H00J 120.3 . . ?
C00J C00L H00L 119.3 . . ?
C00M C00L C00J 121.5(3) . . ?
C00M C00L H00L 119.3 . . ?
C00L C00M H00M 120.1 . . ?
C00L C00M C00N 119.8(3) . . ?
C00N C00M H00M 120.1 . . ?
C00I C00N H00N 120.1 . . ?
C00M C00N C00I 119.8(3) . . ?
C00M C00N H00N 120.1 . . ?
Cl1 C3 H3 118.7 . . ?
Cl1 C3 Cl3 92.1(8) . . ?
Cl2 C3 Cl1 107.0(6) . . ?
Cl2 C3 H3 118.7 . . ?
Cl2 C3 Cl3 96.7(9) . . ?
Cl3 C3 H3 118.7 . . ?
Cl1A C3A H3A 117.6 . . ?
Cl1A C3A Cl3A 94.9(12) . . ?
Cl2A C3A H3A 117.6 . . ?
Cl2A C3A Cl1A 108.5(13) . . ?
Cl2A C3A Cl3A 96.7(12) . . ?
Cl3A C3A H3A 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C001 C002 C006 -135.3(2) 2_655 . . . ?
C001 C001 C002 C009 44.9(3) 2_655 . . . ?
C001 C001 C003 C005 49.3(3) 2_655 . . . ?
C001 C001 C003 C00A -133.1(2) 2_655 . . . ?
C001 C002 C006 C00C 176.20(15) . . . . ?
C001 C002 C009 C00E -175.71(17) . . . . ?
C001 C003 C005 C00D 178.27(16) . . . . ?
C001 C003 C00A C00G -179.94(17) . . . . ?
C002 C001 C003 C005 -129.80(17) . . . . ?
C002 C001 C003 C00A 47.8(2) . . . . ?
C002 C006 C00C C00B 0.3(3) . . . . ?
C002 C009 C00E C00B -1.3(3) . . . . ?
C003 C001 C002 C006 43.8(2) . . . . ?
C003 C001 C002 C009 -135.95(17) . . . . ?
C003 C005 C00D C008 0.8(3) . . . . ?
C003 C00A C00G C008 2.3(3) . . . . ?
N004 C008 C00D C005 -179.14(17) . . . . ?
N004 C008 C00G C00A 177.60(18) . . . . ?
C005 C003 C00A C00G -2.3(3) . . . . ?
C006 C002 C009 C00E 4.5(3) . . . . ?
O007 N004 C008 C00D -164.0(2) . . . . ?
O007 N004 C008 C00G 17.6(3) . . . . ?
C009 C002 C006 C00C -4.0(2) . . . . ?
C00A C003 C005 C00D 0.7(3) . . . . ?
C00B C00H C00I C00N 178.2(2) . . . . ?
C00B C00H C00J C00L -178.9(2) . . . . ?
C00C C00B C00E C009 -2.5(3) . . . . ?
C00C C00B C00H C00I 38.0(3) . . . . ?
C00C C00B C00H C00J -143.9(2) . . . . ?
C00D C008 C00G C00A -0.7(3) . . . . ?
C00E C00B C00C C006 3.0(3) . . . . ?
C00E C00B C00H C00I -141.4(2) . . . . ?
C00E C00B C00H C00J 36.7(3) . . . . ?
O00F N004 C008 C00D 16.0(3) . . . . ?
O00F N004 C008 C00G -162.4(2) . . . . ?
C00G C008 C00D C005 -0.8(3) . . . . ?
C00H C00B C00C C006 -176.34(17) . . . . ?
C00H C00B C00E C009 176.82(18) . . . . ?
C00H C00I C00N C00M 0.8(4) . . . . ?
C00H C00J C00L C00M 0.5(4) . . . . ?
C00I C00H C00J C00L -0.7(4) . . . . ?
C00J C00H C00I C00N 0.1(4) . . . . ?
C00J C00L C00M C00N 0.4(5) . . . . ?
C00L C00M C00N C00I -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2292050'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O6'
_chemical_formula_sum            'C28 H22 N2 O6'
_chemical_formula_weight         482.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7545(6)
_cell_length_b                   9.3869(6)
_cell_length_c                   22.4744(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.626(4)
_cell_angle_gamma                90
_cell_volume                     2457.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6948
_cell_measurement_temperature    294.22(10)
_cell_measurement_theta_max      30.9090
_cell_measurement_theta_min      2.3540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.801
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4239
_reflns_number_total             6136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+0.2747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O6B, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O6B, O6A, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(O6B)=1-FVAR(1)
 Sof(O6A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C19(H19), C24(H24), C28(H28), C15(H15), C14(H14),
 C21(H21), C27(H27), C25(H25), C12(H12), C11(H11), C5(H5), C7(H7), C4(H4),
 C8(H8)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21029(10) 0.53147(15) 0.80845(5) 0.0730(3) Uani 1 1 d . . . . .
O2 O 1.08318(12) 0.55350(16) 0.59070(7) 0.0905(4) Uani 1 1 d . . . . .
O3 O 0.75711(12) 0.22525(17) 0.99665(5) 0.0890(4) Uani 1 1 d . . . . .
N1 N 0.82232(12) 0.31209(16) 0.98016(5) 0.0634(4) Uani 1 1 d . . . . .
C17 C 0.52252(10) 0.55313(14) 0.74038(5) 0.0399(3) Uani 1 1 d . . . . .
O4 O 0.90610(12) 0.35628(19) 1.01238(5) 0.0990(5) Uani 1 1 d . . . . .
C16 C 0.63074(11) 0.55677(14) 0.71229(5) 0.0420(3) Uani 1 1 d . . . . .
C10 C 0.75698(11) 0.46716(15) 0.80269(5) 0.0429(3) Uani 1 1 d . . . . .
C23 C 0.61516(10) 0.60419(14) 0.64812(5) 0.0408(3) Uani 1 1 d . . . . .
O5 O 0.60390(13) 0.67813(19) 0.43056(5) 0.0957(5) Uani 1 1 d . . . . .
C9 C 0.73614(11) 0.52331(15) 0.74024(6) 0.0437(3) Uani 1 1 d . . . . .
C13 C 0.79997(11) 0.36646(16) 0.91848(5) 0.0475(3) Uani 1 1 d . . . . .
C22 C 0.42445(11) 0.49130(15) 0.70896(5) 0.0454(3) Uani 1 1 d . . . . .
H22 H 0.428057 0.453110 0.671071 0.055 Uiso 1 1 calc R U . . .
C18 C 0.51301(11) 0.61207(15) 0.79615(5) 0.0449(3) Uani 1 1 d . . . . .
H18 H 0.576780 0.655076 0.817812 0.054 Uiso 1 1 calc R U . . .
C6 C 0.83910(11) 0.53495(15) 0.70820(6) 0.0469(3) Uani 1 1 d . . . . .
N2 N 0.58077(14) 0.7546(2) 0.46983(6) 0.0791(4) Uani 1 1 d . . . . .
C19 C 0.41032(12) 0.60815(16) 0.82025(6) 0.0486(3) Uani 1 1 d . . . . .
H19 H 0.405621 0.648710 0.857602 0.058 Uiso 1 1 calc R U . . .
C24 C 0.57037(11) 0.73792(16) 0.63384(6) 0.0473(3) Uani 1 1 d . . . . .
H24 H 0.547883 0.794980 0.664031 0.057 Uiso 1 1 calc R U . . .
C28 C 0.64388(12) 0.51778(16) 0.60207(6) 0.0498(3) Uani 1 1 d . . . . .
H28 H 0.672090 0.426574 0.610898 0.060 Uiso 1 1 calc R U . . .
C15 C 0.70039(11) 0.34788(15) 0.82008(6) 0.0466(3) Uani 1 1 d . . . . .
H15 H 0.647176 0.301808 0.792278 0.056 Uiso 1 1 calc R U . . .
C14 C 0.72163(11) 0.29629(16) 0.87793(6) 0.0487(3) Uani 1 1 d . . . . .
H14 H 0.683763 0.215745 0.889281 0.058 Uiso 1 1 calc R U . . .
C20 C 0.31517(12) 0.54403(16) 0.78876(6) 0.0493(3) Uani 1 1 d . . . . .
C21 C 0.32236(12) 0.48557(17) 0.73281(6) 0.0512(3) Uani 1 1 d . . . . .
H21 H 0.258406 0.442490 0.711354 0.061 Uiso 1 1 calc R U . . .
C27 C 0.63108(13) 0.56552(17) 0.54347(6) 0.0535(4) Uani 1 1 d . . . . .
H27 H 0.649897 0.507345 0.512733 0.064 Uiso 1 1 calc R U . . .
C26 C 0.59001(12) 0.70056(17) 0.53164(6) 0.0522(3) Uani 1 1 d . . . . .
C25 C 0.55836(13) 0.78836(17) 0.57575(6) 0.0564(4) Uani 1 1 d . . . . .
H25 H 0.529670 0.879204 0.566580 0.068 Uiso 1 1 calc R U . . .
C12 C 0.85989(13) 0.48296(18) 0.90305(7) 0.0587(4) Uani 1 1 d . . . . .
H12 H 0.913495 0.527810 0.931043 0.070 Uiso 1 1 calc R U . . .
C11 C 0.83829(13) 0.53184(17) 0.84461(7) 0.0574(4) Uani 1 1 d . . . . .
H11 H 0.879094 0.609766 0.833105 0.069 Uiso 1 1 calc R U . . .
C5 C 0.87164(13) 0.66288(18) 0.68405(7) 0.0594(4) Uani 1 1 d . . . . .
H5 H 0.836461 0.747316 0.693265 0.071 Uiso 1 1 calc R U . . .
C3 C 1.00761(13) 0.54161(19) 0.63210(8) 0.0640(4) Uani 1 1 d . . . . .
C7 C 0.89961(13) 0.41410(18) 0.69754(8) 0.0628(4) Uani 1 1 d . . . . .
H7 H 0.884765 0.329496 0.716620 0.075 Uiso 1 1 calc R U . . .
C4 C 0.95548(14) 0.66565(19) 0.64661(8) 0.0694(5) Uani 1 1 d . . . . .
H4 H 0.976909 0.751932 0.631062 0.083 Uiso 1 1 calc R U . . .
C8 C 0.98231(14) 0.4161(2) 0.65885(9) 0.0717(5) Uani 1 1 d . . . . .
H8 H 1.020475 0.332767 0.651072 0.086 Uiso 1 1 calc R U . . .
C1 C 0.20134(18) 0.5679(3) 0.86869(9) 0.0850(6) Uani 1 1 d . . . . .
H1A H 0.219493 0.666938 0.875037 0.128 Uiso 1 1 calc R U . . .
H1B H 0.254001 0.511144 0.895077 0.128 Uiso 1 1 calc R U . . .
H1C H 0.124442 0.550456 0.876853 0.128 Uiso 1 1 calc R U . . .
C2 C 1.1201(2) 0.4267(3) 0.56548(12) 0.1080(8) Uani 1 1 d . . . . .
H2A H 1.162381 0.449686 0.533027 0.162 Uiso 1 1 calc R U . . .
H2B H 1.054570 0.369818 0.550630 0.162 Uiso 1 1 calc R U . . .
H2C H 1.168479 0.374332 0.595619 0.162 Uiso 1 1 calc R U . . .
O6B O 0.501(2) 0.8508(18) 0.4608(3) 0.109(5) Uani 0.36(2) 1 d . . P A 2
O6A O 0.5736(15) 0.8842(5) 0.4610(2) 0.112(3) Uani 0.64(2) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.3690(17) . ?
O1 C1 1.414(2) . ?
O2 C3 1.3736(19) . ?
O2 C2 1.411(3) . ?
O3 N1 1.2102(18) . ?
N1 O4 1.2153(17) . ?
N1 C13 1.4678(17) . ?
C17 C16 1.4936(17) . ?
C17 C22 1.3958(18) . ?
C17 C18 1.3881(17) . ?
C16 C23 1.4973(17) . ?
C16 C9 1.3497(18) . ?
C10 C9 1.4888(17) . ?
C10 C15 1.3849(19) . ?
C10 C11 1.3896(19) . ?
C23 C24 1.3824(19) . ?
C23 C28 1.3911(18) . ?
O5 N2 1.197(2) . ?
C9 C6 1.4922(18) . ?
C13 C14 1.3747(19) . ?
C13 C12 1.370(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.3789(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.3876(18) . ?
C6 C5 1.392(2) . ?
C6 C7 1.377(2) . ?
N2 C26 1.4694(18) . ?
N2 O6B 1.299(8) . ?
N2 O6A 1.233(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.3781(19) . ?
C28 H28 0.9300 . ?
C28 C27 1.380(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.3789(18) . ?
C14 H14 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.370(2) . ?
C26 C25 1.378(2) . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.382(2) . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.378(2) . ?
C3 C4 1.375(2) . ?
C3 C8 1.373(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(2) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C20 O1 C1 118.25(14) . . ?
C3 O2 C2 117.68(16) . . ?
O3 N1 O4 122.92(14) . . ?
O3 N1 C13 118.83(13) . . ?
O4 N1 C13 118.25(14) . . ?
C22 C17 C16 119.22(11) . . ?
C18 C17 C16 123.21(12) . . ?
C18 C17 C22 117.55(11) . . ?
C17 C16 C23 114.32(10) . . ?
C9 C16 C17 125.36(11) . . ?
C9 C16 C23 120.32(11) . . ?
C15 C10 C9 121.82(11) . . ?
C15 C10 C11 118.35(12) . . ?
C11 C10 C9 119.79(12) . . ?
C24 C23 C16 119.19(11) . . ?
C24 C23 C28 118.64(11) . . ?
C28 C23 C16 122.18(12) . . ?
C16 C9 C10 123.17(12) . . ?
C16 C9 C6 120.77(11) . . ?
C10 C9 C6 116.00(11) . . ?
C14 C13 N1 118.66(13) . . ?
C12 C13 N1 118.89(12) . . ?
C12 C13 C14 122.43(12) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.50(12) . . ?
C21 C22 H22 119.3 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.36(12) . . ?
C19 C18 H18 119.3 . . ?
C5 C6 C9 122.26(13) . . ?
C7 C6 C9 119.63(13) . . ?
C7 C6 C5 117.90(13) . . ?
O5 N2 C26 119.64(16) . . ?
O5 N2 O6B 122.2(3) . . ?
O5 N2 O6A 119.4(2) . . ?
O6B N2 C26 110.4(7) . . ?
O6A N2 C26 119.1(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.95(12) . . ?
C20 C19 H19 120.0 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.32(12) . . ?
C25 C24 H24 119.3 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.93(13) . . ?
C27 C28 H28 119.5 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.09(12) . . ?
C14 C15 H15 119.5 . . ?
C13 C14 C15 118.58(13) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
O1 C20 C19 125.11(13) . . ?
O1 C20 C21 115.18(13) . . ?
C19 C20 C21 119.71(12) . . ?
C22 C21 C20 119.91(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.46(13) . . ?
C26 C27 H27 120.8 . . ?
C27 C26 N2 118.88(13) . . ?
C27 C26 C25 122.39(13) . . ?
C25 C26 N2 118.72(14) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.20(14) . . ?
C26 C25 H25 120.9 . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.01(13) . . ?
C11 C12 H12 121.0 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.48(14) . . ?
C12 C11 H11 119.3 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.66(15) . . ?
C4 C5 H5 119.7 . . ?
O2 C3 C4 116.14(15) . . ?
C8 C3 O2 124.30(16) . . ?
C8 C3 C4 119.57(14) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.25(15) . . ?
C8 C7 H7 119.4 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.40(15) . . ?
C3 C4 H4 119.8 . . ?
C3 C8 C7 119.78(16) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C20 C21 C22 -179.45(14) . . . . ?
O2 C3 C4 C5 174.84(17) . . . . ?
O2 C3 C8 C7 -176.23(18) . . . . ?
O3 N1 C13 C14 -13.7(2) . . . . ?
O3 N1 C13 C12 167.87(16) . . . . ?
N1 C13 C14 C15 179.73(13) . . . . ?
N1 C13 C12 C11 179.48(14) . . . . ?
C17 C16 C23 C24 59.69(16) . . . . ?
C17 C16 C23 C28 -120.03(14) . . . . ?
C17 C16 C9 C10 4.7(2) . . . . ?
C17 C16 C9 C6 -178.15(12) . . . . ?
C17 C22 C21 C20 1.0(2) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
O4 N1 C13 C14 166.04(16) . . . . ?
O4 N1 C13 C12 -12.4(2) . . . . ?
C16 C17 C22 C21 -179.83(13) . . . . ?
C16 C17 C18 C19 179.06(13) . . . . ?
C16 C23 C24 C25 177.58(13) . . . . ?
C16 C23 C28 C27 -178.49(13) . . . . ?
C16 C9 C6 C5 59.2(2) . . . . ?
C16 C9 C6 C7 -115.49(16) . . . . ?
C10 C9 C6 C5 -123.51(15) . . . . ?
C10 C9 C6 C7 61.85(18) . . . . ?
C10 C15 C14 C13 0.5(2) . . . . ?
C23 C16 C9 C10 -176.20(12) . . . . ?
C23 C16 C9 C6 0.9(2) . . . . ?
C23 C24 C25 C26 1.4(2) . . . . ?
C23 C28 C27 C26 0.4(2) . . . . ?
O5 N2 C26 C27 3.5(3) . . . . ?
O5 N2 C26 C25 -177.29(17) . . . . ?
C9 C16 C23 C24 -119.50(14) . . . . ?
C9 C16 C23 C28 60.78(19) . . . . ?
C9 C10 C15 C14 179.26(13) . . . . ?
C9 C10 C11 C12 179.87(14) . . . . ?
C9 C6 C5 C4 -169.47(15) . . . . ?
C9 C6 C7 C8 168.19(15) . . . . ?
C13 C12 C11 C10 1.1(3) . . . . ?
C22 C17 C16 C23 46.05(17) . . . . ?
C22 C17 C16 C9 -134.81(15) . . . . ?
C22 C17 C18 C19 0.8(2) . . . . ?
C18 C17 C16 C23 -132.14(13) . . . . ?
C18 C17 C16 C9 47.0(2) . . . . ?
C18 C17 C22 C21 -1.5(2) . . . . ?
C18 C19 C20 O1 178.74(14) . . . . ?
C18 C19 C20 C21 -0.9(2) . . . . ?
C6 C5 C4 C3 0.6(3) . . . . ?
C6 C7 C8 C3 2.3(3) . . . . ?
N2 C26 C25 C24 -178.25(14) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C24 C23 C28 C27 1.8(2) . . . . ?
C28 C23 C24 C25 -2.7(2) . . . . ?
C28 C27 C26 N2 177.39(14) . . . . ?
C28 C27 C26 C25 -1.8(2) . . . . ?
C15 C10 C9 C16 54.3(2) . . . . ?
C15 C10 C9 C6 -122.92(14) . . . . ?
C15 C10 C11 C12 -2.5(2) . . . . ?
C14 C13 C12 C11 1.1(2) . . . . ?
C27 C26 C25 C24 0.9(2) . . . . ?
C12 C13 C14 C15 -1.9(2) . . . . ?
C11 C10 C9 C16 -128.11(16) . . . . ?
C11 C10 C9 C6 54.63(19) . . . . ?
C11 C10 C15 C14 1.7(2) . . . . ?
C5 C6 C7 C8 -6.7(2) . . . . ?
C7 C6 C5 C4 5.3(2) . . . . ?
C4 C3 C8 C7 3.7(3) . . . . ?
C8 C3 C4 C5 -5.1(3) . . . . ?
C1 O1 C20 C19 -9.5(2) . . . . ?
C1 O1 C20 C21 170.10(16) . . . . ?
C2 O2 C3 C4 -167.2(2) . . . . ?
C2 O2 C3 C8 12.8(3) . . . . ?
O6B N2 C26 C27 153.4(12) . . . . ?
O6B N2 C26 C25 -27.4(13) . . . . ?
O6A N2 C26 C27 -161.0(9) . . . . ?
O6A N2 C26 C25 18.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_tw_pl_tw
_database_code_depnum_ccdc_archive 'CCDC 2292049'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N2 O4, C H Cl3'
_chemical_formula_sum            'C39 H27 Cl3 N2 O4'
_chemical_formula_weight         693.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8501(3)
_cell_length_b                   17.0296(6)
_cell_length_c                   21.4505(7)
_cell_angle_alpha                86.140(3)
_cell_angle_beta                 82.858(3)
_cell_angle_gamma                76.587(3)
_cell_volume                     3470.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12072
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.5270
_cell_measurement_theta_min      2.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            17476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.102
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8116
_reflns_number_total             17476
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         17476
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1214P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2285
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.0008(4)
 -0.0008(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Cl2-Cl1 \\sim Cl6-Cl2 \\sim Cl6-Cl1
 with sigma of 0.002
 Cl2-C4 \\sim Cl6-C4 \\sim Cl1-C4
 with sigma of 0.002
 Cl1-C4 \\sim Cl1A-C4A
 with sigma of 0.02
 Cl6-C4 \\sim Cl6A-C4A
 with sigma of 0.02
 C4-Cl2 \\sim C4A-Cl2A
 with sigma of 0.02
 Cl1-Cl6 \\sim Cl1A-Cl6A
 with sigma of 0.04
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
 Cl6-Cl2 \\sim Cl6A-Cl2A
 with sigma of 0.04
4. Rigid bond restraints
 Cl1, Cl6, C4, Cl2, Cl1A, Cl6A, Cl2A, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl6 \\sim C4 \\sim Cl2 \\sim Cl1A \\sim Cl6A \\sim Cl2A \\sim C4A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
6. Others
 Sof(Cl1A)=Sof(Cl6A)=Sof(Cl2A)=Sof(C4A)=Sof(H4A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl6)=Sof(C4)=Sof(H4)=Sof(Cl2)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C040(H040), C4(H4), C4A(H4A)
7.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00P(H00P), C011(H011), C016(H016), C018(H018),
 C01L(H01L), C01S(H01S), C01T(H01T), C02M(H02M), C030(H030), C031(H031),
 C032(H032), C03V(H03V), C04I(H04I), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C13(H13),
  C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C00W(H00W), C00X(H00X),
 C31(H31), C013(H013), C01D(H01D), C01P(H01P), C023(H023), C02E(H02E),
 C02T(H02T), C02W(H02W), C03F(H03F), C04O(H04O), C058(H058)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O 0.3433(4) -0.1471(2) 0.50881(13) 0.1447(13) Uani 1 1 d . . . . .
O01H O 0.2516(4) -0.2432(3) 0.54247(13) 0.1827(18) Uani 1 1 d . . . . .
O02P O -0.2204(2) -0.15242(16) -0.03240(11) 0.1000(8) Uani 1 1 d . . . . .
O035 O -0.0043(3) -0.19402(17) -0.06323(10) 0.1039(8) Uani 1 1 d . . . . .
N00M N -0.0988(3) -0.17206(15) -0.02263(11) 0.0680(6) Uani 1 1 d . . . . .
N01Z N 0.2767(3) -0.1945(2) 0.50178(12) 0.0979(9) Uani 1 1 d . . . . .
C00B C 0.0769(2) -0.00580(15) 0.19629(10) 0.0498(6) Uani 1 1 d . . . . .
H00B H 0.127188 -0.026456 0.159077 0.060 Uiso 1 1 calc R U . . .
C00D C 0.1064(2) -0.18948(16) 0.11369(11) 0.0571(6) Uani 1 1 d . . . . .
H00D H 0.198665 -0.208312 0.122623 0.069 Uiso 1 1 calc R U . . .
C00O C 0.1332(2) -0.20239(14) 0.32547(10) 0.0471(5) Uani 1 1 d . . . . .
C00P C -0.0493(3) 0.22598(17) 0.33112(12) 0.0625(7) Uani 1 1 d . . . . .
H00P H -0.043753 0.190023 0.365810 0.075 Uiso 1 1 calc R U . . .
C011 C 0.2905(3) -0.16477(18) 0.38907(12) 0.0638(7) Uani 1 1 d . . . . .
H011 H 0.364505 -0.140605 0.392739 0.077 Uiso 1 1 calc R U . . .
C016 C -0.0452(3) 0.25322(17) 0.22040(13) 0.0624(7) Uani 1 1 d . . . . .
H016 H -0.038129 0.235955 0.179662 0.075 Uiso 1 1 calc R U . . .
C018 C 0.0048(3) -0.39342(16) 0.20167(13) 0.0618(7) Uani 1 1 d . . . . .
H018 H -0.073577 -0.411449 0.194103 0.074 Uiso 1 1 calc R U . . .
C01L C 0.2634(3) -0.58336(18) 0.16335(15) 0.0781(8) Uani 1 1 d . . . . .
H01L H 0.321036 -0.581568 0.194191 0.094 Uiso 1 1 calc R U . . .
C01Q C 0.1001(2) -0.29173(14) 0.24140(11) 0.0503(5) Uani 1 1 d . . . . .
C01S C -0.1348(2) -0.13133(15) 0.14728(11) 0.0527(6) Uani 1 1 d . . . . .
H01S H -0.205001 -0.110077 0.178710 0.063 Uiso 1 1 calc R U . . .
C01T C -0.0569(2) -0.02370(15) 0.29464(10) 0.0503(6) Uani 1 1 d . . . . .
H01T H -0.096528 -0.056346 0.324603 0.060 Uiso 1 1 calc R U . . .
C01X C -0.0647(2) -0.16941(15) 0.04229(11) 0.0517(6) Uani 1 1 d . . . . .
C02M C 0.2001(5) -0.6560(3) 0.0846(2) 0.1145(15) Uani 1 1 d . . . . .
H02M H 0.214300 -0.702814 0.062433 0.137 Uiso 1 1 calc R U . . .
C02U C 0.0208(2) -0.05743(14) 0.24001(10) 0.0456(5) Uani 1 1 d . . . . .
C030 C 0.0752(4) -0.5204(2) 0.10421(15) 0.0803(9) Uani 1 1 d . . . . .
H030 H 0.005007 -0.475993 0.094489 0.096 Uiso 1 1 calc R U . . .
C031 C 0.0599(2) 0.07451(15) 0.20672(10) 0.0492(5) Uani 1 1 d . . . . .
H031 H 0.101362 0.106680 0.177019 0.059 Uiso 1 1 calc R U . . .
C032 C -0.0755(2) 0.05764(15) 0.30467(10) 0.0504(6) Uani 1 1 d . . . . .
H032 H -0.127375 0.078623 0.341465 0.060 Uiso 1 1 calc R U . . .
C037 C 0.2255(3) -0.19760(17) 0.44040(11) 0.0602(7) Uani 1 1 d . . . . .
C03V C 0.2836(4) -0.6527(2) 0.1304(2) 0.1018(12) Uani 1 1 d . . . . .
H03V H 0.354162 -0.697291 0.139303 0.122 Uiso 1 1 calc R U . . .
C046 C -0.0182(2) 0.10932(14) 0.26084(10) 0.0462(5) Uani 1 1 d . . . . .
C04I C 0.0964(5) -0.5910(3) 0.07148(19) 0.1075(13) Uani 1 1 d . . . . .
H04I H 0.039465 -0.593688 0.040550 0.129 Uiso 1 1 calc R U . . .
C04M C 0.0856(2) -0.20829(14) 0.26281(10) 0.0488(5) Uani 1 1 d . . . . .
C053 C 0.0385(2) -0.14381(14) 0.22487(10) 0.0478(5) Uani 1 1 d . . . . .
C30 C 0.2325(3) -0.34137(17) 0.22865(13) 0.0652(7) Uani 1 1 d . . . . .
H30 H 0.310271 -0.325353 0.239472 0.078 Uiso 1 1 calc R U . . .
C32 C 0.1372(3) -0.44075(15) 0.18519(11) 0.0541(6) Uani 1 1 d . . . . .
C33 C 0.1574(3) -0.51565(16) 0.15103(13) 0.0614(7) Uani 1 1 d . . . . .
C34 C -0.1691(2) -0.13849(15) 0.08796(11) 0.0551(6) Uani 1 1 d . . . . .
H34 H -0.261832 -0.122525 0.079163 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2512(3) -0.41357(16) 0.20044(14) 0.0649(7) Uani 1 1 d . . . . .
H35 H 0.341538 -0.444879 0.191347 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1173(3) -0.2335(2) 0.43642(12) 0.0781(9) Uani 1 1 d . . . . .
H36 H 0.076155 -0.256865 0.472103 0.094 Uiso 1 1 calc R U . . .
C37 C 0.2442(3) -0.16804(17) 0.33114(11) 0.0598(6) Uani 1 1 d . . . . .
H37 H 0.288919 -0.146658 0.295479 0.072 Uiso 1 1 calc R U . . .
C38 C 0.0694(3) -0.23488(19) 0.37921(12) 0.0689(7) Uani 1 1 d . . . . .
H38 H -0.006486 -0.257814 0.376416 0.083 Uiso 1 1 calc R U . . .
C39 C 0.0033(2) -0.15543(14) 0.16075(10) 0.0472(5) Uani 1 1 d . . . . .
C40 C 0.0729(3) -0.19553(17) 0.05396(11) 0.0597(6) Uani 1 1 d . . . . .
H40 H 0.142107 -0.216882 0.022170 0.072 Uiso 1 1 calc R U . . .
C41 C -0.0138(3) -0.32019(16) 0.22903(13) 0.0604(6) Uani 1 1 d . . . . .
H41 H -0.104239 -0.289552 0.239303 0.073 Uiso 1 1 calc R U . . .
C42 C -0.0380(2) 0.19652(15) 0.27112(11) 0.0498(5) Uani 1 1 d . . . . .
C43 C -0.0748(3) 0.36171(19) 0.28918(18) 0.0792(9) Uani 1 1 d . . . . .
H43 H -0.087377 0.416601 0.295257 0.095 Uiso 1 1 calc R U . . .
C44 C -0.0626(3) 0.33409(19) 0.23027(16) 0.0763(8) Uani 1 1 d . . . . .
H44 H -0.065952 0.370623 0.195952 0.092 Uiso 1 1 calc R U . . .
C45 C -0.0685(3) 0.3070(2) 0.33985(16) 0.0788(9) Uani 1 1 d . . . . .
H45 H -0.077227 0.325366 0.380344 0.095 Uiso 1 1 calc R U . . .
O00C O -0.1405(2) 0.01890(14) -0.02835(9) 0.0863(6) Uani 1 1 d . . . . .
O00Y O -0.7325(3) 0.0893(2) 0.56654(10) 0.1191(10) Uani 1 1 d . . . . .
O02G O -0.9001(3) 0.0444(2) 0.53963(11) 0.1382(12) Uani 1 1 d . . . . .
O03U O -0.3400(2) 0.07485(17) -0.05946(9) 0.1018(8) Uani 1 1 d . . . . .
N017 N -0.7897(3) 0.06561(18) 0.52748(11) 0.0831(8) Uani 1 1 d . . . . .
N01R N -0.2625(3) 0.05350(15) -0.01835(9) 0.0663(6) Uani 1 1 d . . . . .
C12 C -0.5908(3) 0.41254(17) 0.34959(13) 0.0677(7) Uani 1 1 d . . . . .
C13 C -0.5945(3) 0.08000(18) 0.44866(11) 0.0669(7) Uani 1 1 d . . . . .
H13 H -0.550527 0.095397 0.480237 0.080 Uiso 1 1 calc R U . . .
C14 C -0.4266(2) -0.21000(14) 0.22488(11) 0.0488(5) Uani 1 1 d . . . . .
C15 C -0.4895(4) 0.4250(2) 0.38473(16) 0.0885(10) Uani 1 1 d . . . . .
H15 H -0.407907 0.385085 0.387663 0.106 Uiso 1 1 calc R U . . .
C17 C -0.3845(2) -0.18454(16) 0.27858(11) 0.0524(6) Uani 1 1 d . . . . .
H17 H -0.333726 -0.222559 0.305143 0.063 Uiso 1 1 calc R U . . .
C18 C -0.5202(2) 0.11031(16) 0.12205(11) 0.0555(6) Uani 1 1 d . . . . .
H18 H -0.616568 0.129331 0.131558 0.067 Uiso 1 1 calc R U . . .
C19 C -0.7259(2) 0.03324(15) 0.35608(11) 0.0536(6) Uani 1 1 d . . . . .
H19 H -0.770618 0.017463 0.324931 0.064 Uiso 1 1 calc R U . . .
C20 C -0.2332(2) 0.05915(15) 0.09338(11) 0.0524(6) Uani 1 1 d . . . . .
H20 H -0.136447 0.043718 0.083158 0.063 Uiso 1 1 calc R U . . .
C21 C -0.4404(3) 0.29825(16) 0.28889(13) 0.0647(7) Uani 1 1 d . . . . .
H21 H -0.364459 0.321972 0.289318 0.078 Uiso 1 1 calc R U . . .
C22 C -0.5011(2) -0.15097(15) 0.18637(11) 0.0506(6) Uani 1 1 d . . . . .
H22 H -0.530208 -0.166052 0.150243 0.061 Uiso 1 1 calc R U . . .
C23 C -0.7913(3) 0.03860(17) 0.41694(11) 0.0610(7) Uani 1 1 d . . . . .
H23 H -0.878980 0.026562 0.427131 0.073 Uiso 1 1 calc R U . . .
C24 C -0.5300(2) 0.18665(14) 0.26098(10) 0.0466(5) Uani 1 1 d . . . . .
C006 C -0.3943(2) -0.29713(16) 0.21016(13) 0.0587(6) Uani 1 1 d . . . . .
C25 C -0.5948(2) 0.05089(14) 0.34037(10) 0.0462(5) Uani 1 1 d . . . . .
C00E C -0.5006(2) 0.10354(15) 0.23733(10) 0.0465(5) Uani 1 1 d . . . . .
C26 C -0.5330(2) -0.07026(15) 0.20053(10) 0.0479(5) Uani 1 1 d . . . . .
H26 H -0.582977 -0.032210 0.173734 0.057 Uiso 1 1 calc R U . . .
C00G C -0.5715(3) 0.33651(15) 0.31672(12) 0.0569(6) Uani 1 1 d . . . . .
C27 C -0.4206(2) 0.22518(17) 0.26041(13) 0.0620(7) Uani 1 1 d . . . . .
H27 H -0.332475 0.201657 0.240592 0.074 Uiso 1 1 calc R U . . .
C00J C -0.4351(2) 0.09419(13) 0.17036(10) 0.0440(5) Uani 1 1 d . . . . .
C28 C -0.2905(2) 0.07027(15) 0.15498(10) 0.0504(6) Uani 1 1 d . . . . .
H28 H -0.231687 0.061668 0.186694 0.060 Uiso 1 1 calc R U . . .
C00R C -0.7232(3) 0.06218(17) 0.46188(10) 0.0590(6) Uani 1 1 d . . . . .
C29 C -0.3702(3) -0.4375(2) 0.2430(2) 0.0957(12) Uani 1 1 d . . . . .
H29 H -0.372788 -0.476872 0.275103 0.115 Uiso 1 1 calc R U . . .
C00W C -0.4167(2) -0.10450(15) 0.29280(10) 0.0489(5) Uani 1 1 d . . . . .
H00W H -0.388091 -0.089431 0.329040 0.059 Uiso 1 1 calc R U . . .
C00X C -0.6830(3) 0.30007(17) 0.31332(13) 0.0631(7) Uani 1 1 d . . . . .
H00X H -0.773147 0.326052 0.329424 0.076 Uiso 1 1 calc R U . . .
C31 C -0.6262(7) 0.5546(3) 0.4126(2) 0.1342(19) Uani 1 1 d . . . . .
H31 H -0.637698 0.602224 0.433470 0.161 Uiso 1 1 calc R U . . .
C013 C -0.6627(2) 0.22669(16) 0.28673(12) 0.0574(6) Uani 1 1 d . . . . .
H013 H -0.738840 0.203269 0.285882 0.069 Uiso 1 1 calc R U . . .
C019 C -0.4919(2) -0.04496(14) 0.25388(9) 0.0439(5) Uani 1 1 d . . . . .
C01D C -0.5303(3) 0.07478(17) 0.38730(11) 0.0620(7) Uani 1 1 d . . . . .
H01D H -0.443008 0.087450 0.377571 0.074 Uiso 1 1 calc R U . . .
C01K C -0.5273(2) 0.04087(14) 0.27365(10) 0.0458(5) Uani 1 1 d . . . . .
C01P C -0.4650(3) 0.09872(16) 0.06031(11) 0.0587(6) Uani 1 1 d . . . . .
H01P H -0.522799 0.109115 0.028179 0.070 Uiso 1 1 calc R U . . .
C023 C -0.3977(3) -0.35639(18) 0.25752(16) 0.0762(8) Uani 1 1 d . . . . .
H023 H -0.418466 -0.341922 0.299254 0.091 Uiso 1 1 calc R U . . .
C02E C -0.7278(6) 0.5435(2) 0.3792(2) 0.1180(15) Uani 1 1 d . . . . .
H02E H -0.809233 0.583872 0.377503 0.142 Uiso 1 1 calc R U . . .
C02T C -0.3631(3) -0.32119(18) 0.14840(15) 0.0745(8) Uani 1 1 d . . . . .
H02T H -0.360194 -0.282411 0.115891 0.089 Uiso 1 1 calc R U . . .
C02W C -0.7128(4) 0.4733(2) 0.34744(16) 0.0910(10) Uani 1 1 d . . . . .
H02W H -0.783751 0.466702 0.324800 0.109 Uiso 1 1 calc R U . . .
C034 C -0.3222(2) 0.07138(15) 0.04741(10) 0.0504(6) Uani 1 1 d . . . . .
C03F C -0.5082(6) 0.4959(3) 0.4154(2) 0.1205(15) Uani 1 1 d . . . . .
H03F H -0.438569 0.503514 0.438445 0.145 Uiso 1 1 calc R U . . .
C04O C -0.3391(4) -0.4597(2) 0.1812(3) 0.1021(13) Uani 1 1 d . . . . .
H04O H -0.320137 -0.513939 0.171683 0.123 Uiso 1 1 calc R U . . .
C058 C -0.3363(4) -0.4022(2) 0.1344(2) 0.0975(12) Uani 1 1 d . . . . .
H058 H -0.316292 -0.417057 0.092739 0.117 Uiso 1 1 calc R U . . .
Cl3 Cl -0.30778(16) 0.43399(9) -0.00465(9) 0.1809(7) Uani 1 1 d . . . A 1
Cl4 Cl -0.44279(12) 0.30353(9) -0.00977(7) 0.1461(5) Uani 1 1 d . . . A 1
Cl5 Cl -0.32282(17) 0.32319(10) 0.09895(7) 0.1602(6) Uani 1 1 d . . . A 1
C040 C -0.4073(4) 0.3730(2) 0.03773(18) 0.1010(11) Uani 1 1 d . . . A 1
H040 H -0.496570 0.407276 0.054926 0.121 Uiso 1 1 calc R U . A 1
Cl1 Cl -0.8251(6) 0.4092(4) 0.5959(2) 0.204(2) Uani 0.588(8) 1 d D U P B 1
Cl6 Cl -0.9268(6) 0.3867(4) 0.48498(18) 0.188(2) Uani 0.588(8) 1 d D U P B 1
C4 C -0.7798(9) 0.3847(6) 0.5195(4) 0.161(4) Uani 0.588(8) 1 d D U P B 1
H4 H -0.729971 0.423828 0.497435 0.194 Uiso 0.588(8) 1 calc R U P B 1
Cl2 Cl -0.6734(9) 0.2907(4) 0.5156(4) 0.343(5) Uani 0.588(8) 1 d D U P B 1
Cl1A Cl -0.8500(12) 0.4305(7) 0.5653(8) 0.344(7) Uani 0.412(8) 1 d D U P B 2
Cl6A Cl -0.8248(12) 0.3100(9) 0.4756(2) 0.251(6) Uani 0.412(8) 1 d D U P B 2
Cl2A Cl -0.6218(8) 0.3035(5) 0.5536(4) 0.221(3) Uani 0.412(8) 1 d D U P B 2
C4A C -0.7426(18) 0.3659(10) 0.5145(7) 0.143(4) Uani 0.412(8) 1 d D U P B 2
H4A H -0.694075 0.397478 0.483225 0.172 Uiso 0.412(8) 1 calc R U P B 2


_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
O N01Z 1.179(4) . ?
O01H N01Z 1.207(4) . ?
O02P N00M 1.207(3) . ?
O035 N00M 1.203(3) . ?
N00M C01X 1.479(3) . ?
N01Z C037 1.476(4) . ?
C00B H00B 0.9300 . ?
C00B C02U 1.394(3) . ?
C00B C031 1.369(3) . ?
C00D H00D 0.9300 . ?
C00D C39 1.392(3) . ?
C00D C40 1.378(3) . ?
C00O C04M 1.494(3) . ?
C00O C37 1.376(3) . ?
C00O C38 1.387(3) . ?
C00P H00P 0.9300 . ?
C00P C42 1.395(3) . ?
C00P C45 1.372(4) . ?
C011 H011 0.9300 . ?
C011 C037 1.357(4) . ?
C011 C37 1.384(3) . ?
C016 H016 0.9300 . ?
C016 C42 1.402(4) . ?
C016 C44 1.375(4) . ?
C018 H018 0.9300 . ?
C018 C32 1.382(3) . ?
C018 C41 1.378(4) . ?
C01L H01L 0.9300 . ?
C01L C03V 1.379(5) . ?
C01L C33 1.400(4) . ?
C01Q C04M 1.493(3) . ?
C01Q C30 1.386(3) . ?
C01Q C41 1.381(3) . ?
C01S H01S 0.9300 . ?
C01S C34 1.377(3) . ?
C01S C39 1.387(3) . ?
C01T H01T 0.9300 . ?
C01T C02U 1.397(3) . ?
C01T C032 1.383(3) . ?
C01X C34 1.365(3) . ?
C01X C40 1.373(3) . ?
C02M H02M 0.9300 . ?
C02M C03V 1.369(6) . ?
C02M C04I 1.362(6) . ?
C02U C053 1.494(3) . ?
C030 H030 0.9300 . ?
C030 C04I 1.394(5) . ?
C030 C33 1.384(4) . ?
C031 H031 0.9300 . ?
C031 C046 1.396(3) . ?
C032 H032 0.9300 . ?
C032 C046 1.401(3) . ?
C037 C36 1.360(4) . ?
C03V H03V 0.9300 . ?
C046 C42 1.480(3) . ?
C04I H04I 0.9300 . ?
C04M C053 1.349(3) . ?
C053 C39 1.496(3) . ?
C30 H30 0.9300 . ?
C30 C35 1.371(4) . ?
C32 C33 1.475(4) . ?
C32 C35 1.391(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C38 1.372(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.360(4) . ?
C43 C45 1.380(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
O00C N01R 1.209(3) . ?
O00Y N017 1.204(3) . ?
O02G N017 1.217(3) . ?
O03U N01R 1.220(3) . ?
N017 C00R 1.475(3) . ?
N01R C034 1.482(3) . ?
C12 C15 1.384(4) . ?
C12 C00G 1.478(4) . ?
C12 C02W 1.396(4) . ?
C13 H13 0.9300 . ?
C13 C00R 1.363(4) . ?
C13 C01D 1.387(3) . ?
C14 C17 1.399(3) . ?
C14 C22 1.388(3) . ?
C14 C006 1.490(3) . ?
C15 H15 0.9300 . ?
C15 C03F 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C00W 1.372(3) . ?
C18 H18 0.9300 . ?
C18 C00J 1.387(3) . ?
C18 C01P 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C23 1.381(3) . ?
C19 C25 1.389(3) . ?
C20 H20 0.9300 . ?
C20 C28 1.378(3) . ?
C20 C034 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C00G 1.385(4) . ?
C21 C27 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C26 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C00R 1.370(4) . ?
C24 C00E 1.488(3) . ?
C24 C27 1.384(3) . ?
C24 C013 1.392(3) . ?
C006 C023 1.386(4) . ?
C006 C02T 1.390(4) . ?
C25 C01D 1.384(3) . ?
C25 C01K 1.505(3) . ?
C00E C00J 1.503(3) . ?
C00E C01K 1.335(3) . ?
C26 H26 0.9300 . ?
C26 C019 1.386(3) . ?
C00G C00X 1.393(4) . ?
C27 H27 0.9300 . ?
C00J C28 1.391(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C023 1.394(5) . ?
C29 C04O 1.381(6) . ?
C00W H00W 0.9300 . ?
C00W C019 1.402(3) . ?
C00X H00X 0.9300 . ?
C00X C013 1.371(4) . ?
C31 H31 0.9300 . ?
C31 C02E 1.355(7) . ?
C31 C03F 1.350(7) . ?
C013 H013 0.9300 . ?
C019 C01K 1.499(3) . ?
C01D H01D 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C034 1.374(3) . ?
C023 H023 0.9300 . ?
C02E H02E 0.9300 . ?
C02E C02W 1.384(5) . ?
C02T H02T 0.9300 . ?
C02T C058 1.389(4) . ?
C02W H02W 0.9300 . ?
C03F H03F 0.9300 . ?
C04O H04O 0.9300 . ?
C04O C058 1.357(6) . ?
C058 H058 0.9300 . ?
Cl3 C040 1.729(4) . ?
Cl4 C040 1.733(4) . ?
Cl5 C040 1.712(4) . ?
C040 H040 0.9800 . ?
Cl1 C4 1.699(5) . ?
Cl6 C4 1.699(5) . ?
C4 H4 0.9800 . ?
C4 Cl2 1.699(5) . ?
Cl1A C4A 1.688(14) . ?
Cl6A C4A 1.701(14) . ?
Cl2A C4A 1.670(13) . ?
C4A H4A 0.9800 . ?

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
O02P N00M C01X 118.5(2) . . ?
O035 N00M O02P 123.0(2) . . ?
O035 N00M C01X 118.5(2) . . ?
O N01Z O01H 122.7(3) . . ?
O N01Z C037 119.8(3) . . ?
O01H N01Z C037 117.5(3) . . ?
C02U C00B H00B 119.1 . . ?
C031 C00B H00B 119.1 . . ?
C031 C00B C02U 121.7(2) . . ?
C39 C00D H00D 119.7 . . ?
C40 C00D H00D 119.7 . . ?
C40 C00D C39 120.5(2) . . ?
C37 C00O C04M 121.3(2) . . ?
C37 C00O C38 118.4(2) . . ?
C38 C00O C04M 120.3(2) . . ?
C42 C00P H00P 119.4 . . ?
C45 C00P H00P 119.4 . . ?
C45 C00P C42 121.2(3) . . ?
C037 C011 H011 120.7 . . ?
C037 C011 C37 118.6(2) . . ?
C37 C011 H011 120.7 . . ?
C42 C016 H016 119.7 . . ?
C44 C016 H016 119.7 . . ?
C44 C016 C42 120.7(3) . . ?
C32 C018 H018 119.2 . . ?
C41 C018 H018 119.2 . . ?
C41 C018 C32 121.6(2) . . ?
C03V C01L H01L 119.5 . . ?
C03V C01L C33 120.9(3) . . ?
C33 C01L H01L 119.5 . . ?
C30 C01Q C04M 119.8(2) . . ?
C41 C01Q C04M 122.4(2) . . ?
C41 C01Q C30 117.7(2) . . ?
C34 C01S H01S 119.6 . . ?
C34 C01S C39 120.8(2) . . ?
C39 C01S H01S 119.6 . . ?
C02U C01T H01T 119.6 . . ?
C032 C01T H01T 119.6 . . ?
C032 C01T C02U 120.8(2) . . ?
C34 C01X N00M 119.3(2) . . ?
C34 C01X C40 122.2(2) . . ?
C40 C01X N00M 118.5(2) . . ?
C03V C02M H02M 119.9 . . ?
C04I C02M H02M 119.9 . . ?
C04I C02M C03V 120.2(4) . . ?
C00B C02U C01T 117.4(2) . . ?
C00B C02U C053 119.15(19) . . ?
C01T C02U C053 123.3(2) . . ?
C04I C030 H030 119.6 . . ?
C33 C030 H030 119.6 . . ?
C33 C030 C04I 120.7(3) . . ?
C00B C031 H031 119.2 . . ?
C00B C031 C046 121.6(2) . . ?
C046 C031 H031 119.2 . . ?
C01T C032 H032 119.1 . . ?
C01T C032 C046 121.7(2) . . ?
C046 C032 H032 119.1 . . ?
C011 C037 N01Z 118.0(3) . . ?
C011 C037 C36 122.0(2) . . ?
C36 C037 N01Z 119.9(2) . . ?
C01L C03V H03V 119.9 . . ?
C02M C03V C01L 120.2(4) . . ?
C02M C03V H03V 119.9 . . ?
C031 C046 C032 116.7(2) . . ?
C031 C046 C42 121.2(2) . . ?
C032 C046 C42 122.1(2) . . ?
C02M C04I C030 120.2(4) . . ?
C02M C04I H04I 119.9 . . ?
C030 C04I H04I 119.9 . . ?
C01Q C04M C00O 116.04(19) . . ?
C053 C04M C00O 123.9(2) . . ?
C053 C04M C01Q 120.0(2) . . ?
C02U C053 C39 114.09(19) . . ?
C04M C053 C02U 125.5(2) . . ?
C04M C053 C39 120.3(2) . . ?
C01Q C30 H30 119.3 . . ?
C35 C30 C01Q 121.4(2) . . ?
C35 C30 H30 119.3 . . ?
C018 C32 C33 121.5(2) . . ?
C018 C32 C35 117.2(2) . . ?
C35 C32 C33 121.2(2) . . ?
C01L C33 C32 121.2(3) . . ?
C030 C33 C01L 117.7(3) . . ?
C030 C33 C32 121.0(3) . . ?
C01S C34 H34 120.6 . . ?
C01X C34 C01S 118.9(2) . . ?
C01X C34 H34 120.6 . . ?
C30 C35 C32 121.0(2) . . ?
C30 C35 H35 119.5 . . ?
C32 C35 H35 119.5 . . ?
C037 C36 H36 120.4 . . ?
C037 C36 C38 119.3(2) . . ?
C38 C36 H36 120.4 . . ?
C00O C37 C011 121.1(2) . . ?
C00O C37 H37 119.5 . . ?
C011 C37 H37 119.5 . . ?
C00O C38 H38 119.7 . . ?
C36 C38 C00O 120.6(2) . . ?
C36 C38 H38 119.7 . . ?
C00D C39 C053 121.5(2) . . ?
C01S C39 C00D 118.8(2) . . ?
C01S C39 C053 119.70(19) . . ?
C00D C40 H40 120.6 . . ?
C01X C40 C00D 118.7(2) . . ?
C01X C40 H40 120.6 . . ?
C018 C41 C01Q 120.8(2) . . ?
C018 C41 H41 119.6 . . ?
C01Q C41 H41 119.6 . . ?
C00P C42 C016 117.1(2) . . ?
C00P C42 C046 121.9(2) . . ?
C016 C42 C046 121.0(2) . . ?
C44 C43 H43 120.5 . . ?
C44 C43 C45 119.0(3) . . ?
C45 C43 H43 120.5 . . ?
C016 C44 H44 119.3 . . ?
C43 C44 C016 121.3(3) . . ?
C43 C44 H44 119.3 . . ?
C00P C45 C43 120.7(3) . . ?
C00P C45 H45 119.6 . . ?
C43 C45 H45 119.6 . . ?
O00Y N017 O02G 122.9(3) . . ?
O00Y N017 C00R 118.7(3) . . ?
O02G N017 C00R 118.4(3) . . ?
O00C N01R O03U 123.7(2) . . ?
O00C N01R C034 118.6(2) . . ?
O03U N01R C034 117.7(2) . . ?
C15 C12 C00G 120.9(3) . . ?
C15 C12 C02W 117.8(3) . . ?
C02W C12 C00G 121.3(3) . . ?
C00R C13 H13 120.6 . . ?
C00R C13 C01D 118.8(2) . . ?
C01D C13 H13 120.6 . . ?
C17 C14 C006 121.2(2) . . ?
C22 C14 C17 117.3(2) . . ?
C22 C14 C006 121.5(2) . . ?
C12 C15 H15 119.7 . . ?
C03F C15 C12 120.7(4) . . ?
C03F C15 H15 119.7 . . ?
C14 C17 H17 119.4 . . ?
C00W C17 C14 121.2(2) . . ?
C00W C17 H17 119.4 . . ?
C00J C18 H18 119.4 . . ?
C01P C18 H18 119.4 . . ?
C01P C18 C00J 121.3(2) . . ?
C23 C19 H19 119.3 . . ?
C23 C19 C25 121.4(2) . . ?
C25 C19 H19 119.3 . . ?
C28 C20 H20 120.7 . . ?
C034 C20 H20 120.7 . . ?
C034 C20 C28 118.5(2) . . ?
C00G C21 H21 119.5 . . ?
C00G C21 C27 121.0(2) . . ?
C27 C21 H21 119.5 . . ?
C14 C22 H22 119.3 . . ?
C26 C22 C14 121.5(2) . . ?
C26 C22 H22 119.3 . . ?
C19 C23 H23 121.0 . . ?
C00R C23 C19 118.1(2) . . ?
C00R C23 H23 121.0 . . ?
C27 C24 C00E 119.4(2) . . ?
C27 C24 C013 117.7(2) . . ?
C013 C24 C00E 122.8(2) . . ?
C023 C006 C14 121.0(3) . . ?
C023 C006 C02T 118.0(3) . . ?
C02T C006 C14 120.9(2) . . ?
C19 C25 C01K 118.66(19) . . ?
C01D C25 C19 118.4(2) . . ?
C01D C25 C01K 122.9(2) . . ?
C24 C00E C00J 115.65(19) . . ?
C01K C00E C24 122.28(19) . . ?
C01K C00E C00J 122.0(2) . . ?
C22 C26 H26 119.4 . . ?
C22 C26 C019 121.3(2) . . ?
C019 C26 H26 119.4 . . ?
C21 C00G C12 120.8(2) . . ?
C21 C00G C00X 117.6(2) . . ?
C00X C00G C12 121.6(2) . . ?
C21 C27 H27 119.5 . . ?
C24 C27 C21 121.0(2) . . ?
C24 C27 H27 119.5 . . ?
C18 C00J C00E 119.51(19) . . ?
C18 C00J C28 118.5(2) . . ?
C28 C00J C00E 121.96(19) . . ?
C20 C28 C00J 120.9(2) . . ?
C20 C28 H28 119.6 . . ?
C00J C28 H28 119.6 . . ?
C13 C00R N017 118.8(2) . . ?
C13 C00R C23 122.5(2) . . ?
C23 C00R N017 118.7(2) . . ?
C023 C29 H29 119.9 . . ?
C04O C29 H29 119.9 . . ?
C04O C29 C023 120.3(4) . . ?
C17 C00W H00W 119.3 . . ?
C17 C00W C019 121.4(2) . . ?
C019 C00W H00W 119.3 . . ?
C00G C00X H00X 119.3 . . ?
C013 C00X C00G 121.3(2) . . ?
C013 C00X H00X 119.3 . . ?
C02E C31 H31 120.2 . . ?
C03F C31 H31 120.2 . . ?
C03F C31 C02E 119.5(4) . . ?
C24 C013 H013 119.5 . . ?
C00X C013 C24 121.1(2) . . ?
C00X C013 H013 119.5 . . ?
C26 C019 C00W 117.3(2) . . ?
C26 C019 C01K 124.4(2) . . ?
C00W C019 C01K 118.32(19) . . ?
C13 C01D H01D 119.7 . . ?
C25 C01D C13 120.7(2) . . ?
C25 C01D H01D 119.7 . . ?
C00E C01K C25 121.7(2) . . ?
C00E C01K C019 124.80(19) . . ?
C019 C01K C25 113.44(19) . . ?
C18 C01P H01P 120.9 . . ?
C034 C01P C18 118.2(2) . . ?
C034 C01P H01P 120.9 . . ?
C006 C023 C29 120.5(3) . . ?
C006 C023 H023 119.8 . . ?
C29 C023 H023 119.8 . . ?
C31 C02E H02E 119.3 . . ?
C31 C02E C02W 121.3(4) . . ?
C02W C02E H02E 119.3 . . ?
C006 C02T H02T 119.4 . . ?
C058 C02T C006 121.1(3) . . ?
C058 C02T H02T 119.4 . . ?
C12 C02W H02W 120.1 . . ?
C02E C02W C12 119.7(4) . . ?
C02E C02W H02W 120.1 . . ?
C20 C034 N01R 118.9(2) . . ?
C20 C034 C01P 122.3(2) . . ?
C01P C034 N01R 118.7(2) . . ?
C15 C03F H03F 119.5 . . ?
C31 C03F C15 121.0(4) . . ?
C31 C03F H03F 119.5 . . ?
C29 C04O H04O 120.1 . . ?
C058 C04O C29 119.8(3) . . ?
C058 C04O H04O 120.1 . . ?
C02T C058 H058 119.8 . . ?
C04O C058 C02T 120.3(4) . . ?
C04O C058 H058 119.8 . . ?
Cl3 C040 Cl4 111.2(2) . . ?
Cl3 C040 H040 108.5 . . ?
Cl4 C040 H040 108.5 . . ?
Cl5 C040 Cl3 110.6(2) . . ?
Cl5 C040 Cl4 109.6(2) . . ?
Cl5 C040 H040 108.5 . . ?
Cl1 C4 Cl6 109.6(5) . . ?
Cl1 C4 H4 109.4 . . ?
Cl6 C4 H4 109.4 . . ?
Cl2 C4 Cl1 109.5(5) . . ?
Cl2 C4 Cl6 109.6(5) . . ?
Cl2 C4 H4 109.4 . . ?
Cl1A C4A Cl6A 114.8(12) . . ?
Cl1A C4A H4A 108.0 . . ?
Cl6A C4A H4A 108.0 . . ?
Cl2A C4A Cl1A 108.9(9) . . ?
Cl2A C4A Cl6A 108.9(10) . . ?
Cl2A C4A H4A 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O N01Z C037 C011 20.1(5) . . . . ?
O N01Z C037 C36 -160.7(4) . . . . ?
O01H N01Z C037 C011 -157.6(4) . . . . ?
O01H N01Z C037 C36 21.7(5) . . . . ?
O02P N00M C01X C34 -5.6(4) . . . . ?
O02P N00M C01X C40 176.9(3) . . . . ?
O035 N00M C01X C34 174.7(3) . . . . ?
O035 N00M C01X C40 -2.8(4) . . . . ?
N00M C01X C34 C01S -175.7(2) . . . . ?
N00M C01X C40 C00D 176.8(2) . . . . ?
N01Z C037 C36 C38 179.0(3) . . . . ?
C00B C02U C053 C04M 130.4(2) . . . . ?
C00B C02U C053 C39 -47.7(3) . . . . ?
C00B C031 C046 C032 1.5(3) . . . . ?
C00B C031 C046 C42 -178.9(2) . . . . ?
C00O C04M C053 C02U -2.7(3) . . . . ?
C00O C04M C053 C39 175.3(2) . . . . ?
C011 C037 C36 C38 -1.8(5) . . . . ?
C018 C32 C33 C01L -143.9(3) . . . . ?
C018 C32 C33 C030 38.3(4) . . . . ?
C018 C32 C35 C30 -2.2(4) . . . . ?
C01Q C04M C053 C02U -179.2(2) . . . . ?
C01Q C04M C053 C39 -1.2(3) . . . . ?
C01Q C30 C35 C32 -1.9(4) . . . . ?
C01T C02U C053 C04M -53.5(3) . . . . ?
C01T C02U C053 C39 128.4(2) . . . . ?
C01T C032 C046 C031 -0.6(3) . . . . ?
C01T C032 C046 C42 179.8(2) . . . . ?
C02U C00B C031 C046 -2.0(3) . . . . ?
C02U C01T C032 C046 0.2(3) . . . . ?
C02U C053 C39 C00D 111.6(2) . . . . ?
C02U C053 C39 C01S -67.9(3) . . . . ?
C031 C00B C02U C01T 1.5(3) . . . . ?
C031 C00B C02U C053 177.8(2) . . . . ?
C031 C046 C42 C00P -147.3(2) . . . . ?
C031 C046 C42 C016 32.2(3) . . . . ?
C032 C01T C02U C00B -0.6(3) . . . . ?
C032 C01T C02U C053 -176.7(2) . . . . ?
C032 C046 C42 C00P 32.3(3) . . . . ?
C032 C046 C42 C016 -148.2(2) . . . . ?
C037 C011 C37 C00O 1.2(4) . . . . ?
C037 C36 C38 C00O 2.0(5) . . . . ?
C03V C01L C33 C030 -0.8(4) . . . . ?
C03V C01L C33 C32 -178.7(3) . . . . ?
C03V C02M C04I C030 0.5(6) . . . . ?
C04I C02M C03V C01L -0.2(6) . . . . ?
C04I C030 C33 C01L 1.1(4) . . . . ?
C04I C030 C33 C32 179.0(3) . . . . ?
C04M C00O C37 C011 -178.1(2) . . . . ?
C04M C00O C38 C36 176.5(3) . . . . ?
C04M C01Q C30 C35 -170.5(2) . . . . ?
C04M C01Q C41 C018 171.5(2) . . . . ?
C04M C053 C39 C00D -66.6(3) . . . . ?
C04M C053 C39 C01S 113.9(3) . . . . ?
C30 C01Q C04M C00O -65.4(3) . . . . ?
C30 C01Q C04M C053 111.4(3) . . . . ?
C30 C01Q C41 C018 -3.6(4) . . . . ?
C32 C018 C41 C01Q -0.5(4) . . . . ?
C33 C01L C03V C02M 0.4(5) . . . . ?
C33 C030 C04I C02M -1.0(5) . . . . ?
C33 C32 C35 C30 175.8(3) . . . . ?
C34 C01S C39 C00D -2.0(4) . . . . ?
C34 C01S C39 C053 177.5(2) . . . . ?
C34 C01X C40 C00D -0.6(4) . . . . ?
C35 C32 C33 C01L 38.1(4) . . . . ?
C35 C32 C33 C030 -139.7(3) . . . . ?
C37 C00O C04M C01Q 116.1(3) . . . . ?
C37 C00O C04M C053 -60.5(3) . . . . ?
C37 C00O C38 C36 -0.7(4) . . . . ?
C37 C011 C037 N01Z 179.4(3) . . . . ?
C37 C011 C037 C36 0.2(4) . . . . ?
C38 C00O C04M C01Q -61.1(3) . . . . ?
C38 C00O C04M C053 122.3(3) . . . . ?
C38 C00O C37 C011 -0.9(4) . . . . ?
C39 C00D C40 C01X -1.8(4) . . . . ?
C39 C01S C34 C01X -0.3(4) . . . . ?
C40 C00D C39 C01S 3.1(4) . . . . ?
C40 C00D C39 C053 -176.4(2) . . . . ?
C40 C01X C34 C01S 1.7(4) . . . . ?
C41 C018 C32 C33 -174.7(2) . . . . ?
C41 C018 C32 C35 3.4(4) . . . . ?
C41 C01Q C04M C00O 119.6(3) . . . . ?
C41 C01Q C04M C053 -63.6(3) . . . . ?
C41 C01Q C30 C35 4.8(4) . . . . ?
C42 C00P C45 C43 -1.0(4) . . . . ?
C42 C016 C44 C43 -0.7(4) . . . . ?
C44 C016 C42 C00P 0.0(4) . . . . ?
C44 C016 C42 C046 -179.5(2) . . . . ?
C44 C43 C45 C00P 0.3(5) . . . . ?
C45 C00P C42 C016 0.8(4) . . . . ?
C45 C00P C42 C046 -179.6(2) . . . . ?
C45 C43 C44 C016 0.6(5) . . . . ?
O00C N01R C034 C20 9.5(4) . . . . ?
O00C N01R C034 C01P -169.7(3) . . . . ?
O00Y N017 C00R C13 4.9(4) . . . . ?
O00Y N017 C00R C23 -177.2(3) . . . . ?
O02G N017 C00R C13 -175.2(3) . . . . ?
O02G N017 C00R C23 2.7(5) . . . . ?
O03U N01R C034 C20 -170.4(3) . . . . ?
O03U N01R C034 C01P 10.4(4) . . . . ?
C12 C15 C03F C31 0.7(7) . . . . ?
C12 C00G C00X C013 -175.3(3) . . . . ?
C14 C17 C00W C019 -0.6(3) . . . . ?
C14 C22 C26 C019 -0.1(3) . . . . ?
C14 C006 C023 C29 178.6(2) . . . . ?
C14 C006 C02T C058 -178.4(2) . . . . ?
C15 C12 C00G C21 -37.3(4) . . . . ?
C15 C12 C00G C00X 141.7(3) . . . . ?
C15 C12 C02W C02E 0.9(5) . . . . ?
C17 C14 C22 C26 -0.2(3) . . . . ?
C17 C14 C006 C023 37.0(3) . . . . ?
C17 C14 C006 C02T -144.6(2) . . . . ?
C17 C00W C019 C26 0.3(3) . . . . ?
C17 C00W C019 C01K 178.0(2) . . . . ?
C18 C00J C28 C20 -3.0(4) . . . . ?
C18 C01P C034 N01R 176.0(2) . . . . ?
C18 C01P C034 C20 -3.2(4) . . . . ?
C19 C23 C00R N017 -178.0(2) . . . . ?
C19 C23 C00R C13 -0.2(4) . . . . ?
C19 C25 C01D C13 0.7(4) . . . . ?
C19 C25 C01K C00E 116.5(3) . . . . ?
C19 C25 C01K C019 -64.7(3) . . . . ?
C21 C00G C00X C013 3.8(4) . . . . ?
C22 C14 C17 C00W 0.6(3) . . . . ?
C22 C14 C006 C023 -142.2(2) . . . . ?
C22 C14 C006 C02T 36.2(3) . . . . ?
C22 C26 C019 C00W 0.0(3) . . . . ?
C22 C26 C019 C01K -177.5(2) . . . . ?
C23 C19 C25 C01D -0.4(4) . . . . ?
C23 C19 C25 C01K 177.8(2) . . . . ?
C24 C00E C00J C18 -84.8(3) . . . . ?
C24 C00E C00J C28 94.7(3) . . . . ?
C24 C00E C01K C25 2.7(3) . . . . ?
C24 C00E C01K C019 -176.01(19) . . . . ?
C006 C14 C17 C00W -178.7(2) . . . . ?
C006 C14 C22 C26 179.0(2) . . . . ?
C006 C02T C058 C04O -0.5(5) . . . . ?
C25 C19 C23 C00R 0.2(4) . . . . ?
C00E C24 C27 C21 -172.1(2) . . . . ?
C00E C24 C013 C00X 173.9(2) . . . . ?
C00E C00J C28 C20 177.5(2) . . . . ?
C26 C019 C01K C25 127.2(2) . . . . ?
C26 C019 C01K C00E -54.0(3) . . . . ?
C00G C12 C15 C03F -179.8(3) . . . . ?
C00G C12 C02W C02E 179.5(3) . . . . ?
C00G C21 C27 C24 -2.5(4) . . . . ?
C00G C00X C013 C24 -1.3(4) . . . . ?
C27 C21 C00G C12 177.2(3) . . . . ?
C27 C21 C00G C00X -1.9(4) . . . . ?
C27 C24 C00E C00J -58.6(3) . . . . ?
C27 C24 C00E C01K 119.8(3) . . . . ?
C27 C24 C013 C00X -3.1(4) . . . . ?
C00J C18 C01P C034 -0.7(4) . . . . ?
C00J C00E C01K C25 -179.11(19) . . . . ?
C00J C00E C01K C019 2.2(3) . . . . ?
C28 C20 C034 N01R -175.3(2) . . . . ?
C28 C20 C034 C01P 3.9(4) . . . . ?
C00R C13 C01D C25 -0.8(4) . . . . ?
C29 C04O C058 C02T 0.7(5) . . . . ?
C00W C019 C01K C25 -50.3(3) . . . . ?
C00W C019 C01K C00E 128.5(2) . . . . ?
C31 C02E C02W C12 -0.2(6) . . . . ?
C013 C24 C00E C00J 124.6(2) . . . . ?
C013 C24 C00E C01K -57.1(3) . . . . ?
C013 C24 C27 C21 4.9(4) . . . . ?
C01D C13 C00R N017 178.4(3) . . . . ?
C01D C13 C00R C23 0.6(4) . . . . ?
C01D C25 C01K C00E -65.4(3) . . . . ?
C01D C25 C01K C019 113.4(3) . . . . ?
C01K C25 C01D C13 -177.4(2) . . . . ?
C01K C00E C00J C18 96.9(3) . . . . ?
C01K C00E C00J C28 -83.6(3) . . . . ?
C01P C18 C00J C00E -176.8(2) . . . . ?
C01P C18 C00J C28 3.7(4) . . . . ?
C023 C006 C02T C058 0.1(4) . . . . ?
C023 C29 C04O C058 -0.5(5) . . . . ?
C02E C31 C03F C15 0.1(8) . . . . ?
C02T C006 C023 C29 0.1(4) . . . . ?
C02W C12 C15 C03F -1.2(5) . . . . ?
C02W C12 C00G C21 144.2(3) . . . . ?
C02W C12 C00G C00X -36.8(4) . . . . ?
C034 C20 C28 C00J -0.7(4) . . . . ?
C03F C31 C02E C02W -0.4(8) . . . . ?
C04O C29 C023 C006 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0008(4)
2 -0.0008(4)

####################################################################### 
# 
# 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_q_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2292047'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 F2 N2 O4'
_chemical_formula_sum            'C26 H16 F2 N2 O4'
_chemical_formula_weight         458.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   20.411(2)
_cell_length_b                   10.2727(10)
_cell_length_c                   21.090(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.997(2)
_cell_angle_gamma                90
_cell_volume                     4421.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0588 before and 0.0377 after correction.
The Ratio of minimum to maximum transmission is 0.9209.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.698
_diffrn_reflns_theta_min         2.414
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4044
_reflns_number_total             10067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10067
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4A-N2 \\sim O4B-N2
 with sigma of 0.02
3. Rigid bond restraints
 O4A, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4B, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O4B \\sim N2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O4A \\sim N2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
5. Rigid body (RIGU) restrains
 O4B, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O4B)=1-FVAR(1)
 Sof(O4A)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C51(H51), C50(H50), C11(H11), C3(H3), C32(H32), C14(H14),
 C47(H47), C30(H30), C33(H33), C48(H48), C29(H29), C44(H44), C18(H18), C35(H35),
  C20(H20), C2(H2), C15(H15), C12(H12), C42(H42), C5(H5), C39(H39), C41(H41),
 C24(H24), C45(H45), C17(H17), C6(H6), C36(H36), C21(H21), C23(H23), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.15520(10) 0.6765(2) 0.39705(10) 0.0781(7) Uani 1 1 d . . . . .
F4 F 0.89389(9) -0.0181(2) 0.15619(9) 0.0767(6) Uani 1 1 d . . . . .
F3 F 0.55784(12) 0.2903(3) 0.58892(11) 0.1122(9) Uani 1 1 d . . . . .
N3 N 0.46754(16) -0.1165(4) 0.29540(16) 0.0695(9) Uani 1 1 d . . . . .
C10 C 0.28837(14) 0.5853(3) 0.26110(15) 0.0399(8) Uani 1 1 d . . . . .
O6 O 0.46737(14) -0.2264(3) 0.27309(15) 0.0949(10) Uani 1 1 d . . . . .
C31 C 0.65115(15) 0.0563(3) 0.33581(15) 0.0430(8) Uani 1 1 d . . . . .
O2 O 0.27226(17) 0.7020(3) -0.07500(14) 0.1046(11) Uani 1 1 d . . . . .
O5 O 0.41798(14) -0.0538(3) 0.30550(16) 0.1003(10) Uani 1 1 d . . . . .
F2 F 0.57944(13) 0.3660(3) 0.04364(13) 0.1336(11) Uani 1 1 d . . . . .
C4 C 0.32416(14) 0.6076(3) 0.14882(15) 0.0414(8) Uani 1 1 d . . . . .
C46 C 0.76493(15) 0.0771(3) 0.29512(15) 0.0416(8) Uani 1 1 d . . . . .
C43 C 0.79874(15) 0.2590(3) 0.39847(15) 0.0444(8) Uani 1 1 d . . . . .
C34 C 0.68783(15) 0.2185(3) 0.44725(15) 0.0469(8) Uani 1 1 d . . . . .
C13 C 0.39697(15) 0.4110(3) 0.28915(15) 0.0438(8) Uani 1 1 d . . . . .
C26 C 0.38952(15) 0.4746(3) 0.22593(15) 0.0431(8) Uani 1 1 d . . . . .
C52 C 0.71768(15) 0.1148(3) 0.34499(15) 0.0433(8) Uani 1 1 d . . . . .
C53 C 0.73340(16) 0.1934(3) 0.39407(16) 0.0446(8) Uani 1 1 d . . . . .
C27 C 0.33730(15) 0.5505(3) 0.21242(15) 0.0429(8) Uani 1 1 d . . . . .
C28 C 0.53109(16) -0.0572(3) 0.31143(15) 0.0486(9) Uani 1 1 d . . . . .
C25 C 0.44221(15) 0.4483(3) 0.17998(16) 0.0476(8) Uani 1 1 d . . . . .
C8 C 0.17887(16) 0.5731(3) 0.30169(16) 0.0489(9) Uani 1 1 d . . . . .
H8 H 0.135848 0.543683 0.298421 0.059 Uiso 1 1 calc R U . . .
C9 C 0.22382(15) 0.5431(3) 0.25613(16) 0.0461(8) Uani 1 1 d . . . . .
H9 H 0.210721 0.493631 0.221237 0.055 Uiso 1 1 calc R U . . .
C49 C 0.85059(16) 0.0126(3) 0.20218(17) 0.0501(9) Uani 1 1 d . . . . .
C51 C 0.75150(16) 0.1080(3) 0.23239(15) 0.0488(9) Uani 1 1 d . . . . .
H51 H 0.712636 0.150699 0.221859 0.059 Uiso 1 1 calc R U . . .
C7 C 0.19935(17) 0.6469(3) 0.35163(16) 0.0500(9) Uani 1 1 d . . . . .
N1 N 0.28386(19) 0.7745(4) -0.03061(18) 0.0885(11) Uani 1 1 d . . . . .
C50 C 0.79450(16) 0.0768(3) 0.18535(16) 0.0507(9) Uani 1 1 d . . . . .
H50 H 0.785605 0.098751 0.143302 0.061 Uiso 1 1 calc R U . . .
N4 N 0.99015(19) 0.4142(4) 0.4092(3) 0.0942(13) Uani 1 1 d . . . . .
C11 C 0.30613(16) 0.6621(3) 0.31284(16) 0.0538(9) Uani 1 1 d . . . . .
H11 H 0.348937 0.692398 0.316826 0.065 Uiso 1 1 calc R U . . .
C3 C 0.31117(17) 0.5312(3) 0.09620(17) 0.0556(9) Uani 1 1 d . . . . .
H3 H 0.311540 0.441077 0.100402 0.067 Uiso 1 1 calc R U . . .
C32 C 0.64527(16) -0.0771(3) 0.32806(16) 0.0544(9) Uani 1 1 d . . . . .
H32 H 0.682537 -0.128960 0.330841 0.065 Uiso 1 1 calc R U . . .
C14 C 0.35012(17) 0.3261(3) 0.31148(17) 0.0549(9) Uani 1 1 d . . . . .
H14 H 0.313664 0.306819 0.286118 0.066 Uiso 1 1 calc R U . . .
C47 C 0.82222(16) 0.0106(3) 0.30975(16) 0.0532(9) Uani 1 1 d . . . . .
H47 H 0.831470 -0.012551 0.351588 0.064 Uiso 1 1 calc R U . . .
C30 C 0.59497(16) 0.1305(3) 0.33123(16) 0.0541(9) Uani 1 1 d . . . . .
H30 H 0.597893 0.220230 0.336467 0.065 Uiso 1 1 calc R U . . .
C33 C 0.58504(17) -0.1345(3) 0.31627(16) 0.0571(10) Uani 1 1 d . . . . .
H33 H 0.581474 -0.224263 0.311725 0.068 Uiso 1 1 calc R U . . .
C48 C 0.86570(17) -0.0218(3) 0.26301(18) 0.0585(10) Uani 1 1 d . . . . .
H48 H 0.904352 -0.065888 0.272798 0.070 Uiso 1 1 calc R U . . .
C29 C 0.53470(17) 0.0750(3) 0.31911(16) 0.0578(10) Uani 1 1 d . . . . .
H29 H 0.497187 0.126207 0.316185 0.069 Uiso 1 1 calc R U . . .
C1 C 0.29837(17) 0.7177(4) 0.03219(17) 0.0571(10) Uani 1 1 d . . . . .
O8 O 1.01116(16) 0.4694(3) 0.3629(2) 0.1262(14) Uani 1 1 d . . . . .
N2 N 0.4147(2) 0.2426(5) 0.46916(19) 0.1013(13) Uani 1 1 d D U . . .
C44 C 0.83491(17) 0.2573(3) 0.45480(16) 0.0560(9) Uani 1 1 d . . . . .
H44 H 0.816912 0.219492 0.490568 0.067 Uiso 1 1 calc R U . . .
C18 C 0.45177(16) 0.4342(3) 0.32717(17) 0.0577(10) Uani 1 1 d . . . . .
H18 H 0.484688 0.488299 0.312400 0.069 Uiso 1 1 calc R U . . .
C35 C 0.65598(16) 0.1174(4) 0.47759(16) 0.0581(10) Uani 1 1 d . . . . .
H35 H 0.664549 0.031966 0.465790 0.070 Uiso 1 1 calc R U . . .
C20 C 0.46469(17) 0.3219(3) 0.17090(18) 0.0604(10) Uani 1 1 d . . . . .
H20 H 0.448474 0.255046 0.195865 0.073 Uiso 1 1 calc R U . . .
C2 C 0.29773(17) 0.5852(4) 0.03781(17) 0.0608(10) Uani 1 1 d . . . . .
H2 H 0.288394 0.532662 0.002876 0.073 Uiso 1 1 calc R U . . .
C15 C 0.35625(19) 0.2699(3) 0.36991(19) 0.0617(10) Uani 1 1 d . . . . .
H15 H 0.324410 0.212900 0.384359 0.074 Uiso 1 1 calc R U . . .
C12 C 0.26123(18) 0.6939(3) 0.35829(17) 0.0600(10) Uani 1 1 d . . . . .
H12 H 0.273000 0.746181 0.392639 0.072 Uiso 1 1 calc R U . . .
C42 C 0.82524(18) 0.3247(3) 0.34752(17) 0.0587(10) Uani 1 1 d . . . . .
H42 H 0.800863 0.332437 0.310046 0.070 Uiso 1 1 calc R U . . .
C5 C 0.32345(18) 0.7413(3) 0.14097(17) 0.0583(10) Uani 1 1 d . . . . .
H5 H 0.331280 0.794920 0.175821 0.070 Uiso 1 1 calc R U . . .
C16 C 0.40970(19) 0.2986(4) 0.40663(18) 0.0606(10) Uani 1 1 d . . . . .
C40 C 0.92222(18) 0.3671(3) 0.4068(2) 0.0610(10) Uani 1 1 d . . . . .
C39 C 0.67571(18) 0.3443(3) 0.46710(16) 0.0596(10) Uani 1 1 d . . . . .
H39 H 0.697755 0.413356 0.448546 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8867(2) 0.3783(3) 0.3513(2) 0.0666(11) Uani 1 1 d . . . . .
H41 H 0.904091 0.421704 0.316715 0.080 Uiso 1 1 calc R U . . .
C24 C 0.46960(17) 0.5452(3) 0.14349(18) 0.0621(10) Uani 1 1 d . . . . .
H24 H 0.456709 0.631149 0.149395 0.075 Uiso 1 1 calc R U . . .
C45 C 0.89693(18) 0.3105(3) 0.45901(19) 0.0654(11) Uani 1 1 d . . . . .
H45 H 0.920890 0.307474 0.496898 0.078 Uiso 1 1 calc R U . . .
C17 C 0.45848(17) 0.3790(4) 0.38605(18) 0.0682(11) Uani 1 1 d . . . . .
H17 H 0.495240 0.395687 0.411422 0.082 Uiso 1 1 calc R U . . .
C6 C 0.31131(19) 0.7963(4) 0.08233(19) 0.0672(11) Uani 1 1 d . . . . .
H6 H 0.312009 0.886271 0.077290 0.081 Uiso 1 1 calc R U . . .
C36 C 0.61200(18) 0.1414(4) 0.52478(18) 0.0706(11) Uani 1 1 d . . . . .
H36 H 0.590685 0.073204 0.544822 0.085 Uiso 1 1 calc R U . . .
O1 O 0.2841(2) 0.8932(4) -0.03475(16) 0.1477(17) Uani 1 1 d . . . . .
C22 C 0.53399(19) 0.3922(5) 0.0906(2) 0.0771(12) Uani 1 1 d . . . . .
C37 C 0.60041(19) 0.2661(5) 0.54141(19) 0.0736(12) Uani 1 1 d . . . . .
C21 C 0.51040(19) 0.2939(4) 0.1258(2) 0.0746(12) Uani 1 1 d . . . . .
H21 H 0.524716 0.208959 0.119674 0.090 Uiso 1 1 calc R U . . .
C23 C 0.51555(19) 0.5169(5) 0.09863(19) 0.0765(12) Uani 1 1 d . . . . .
H23 H 0.533602 0.582734 0.074236 0.092 Uiso 1 1 calc R U . . .
C38 C 0.6313(2) 0.3684(4) 0.51412(19) 0.0740(12) Uani 1 1 d . . . . .
H38 H 0.622580 0.453169 0.526940 0.089 Uiso 1 1 calc R U . . .
O7 O 1.02316(18) 0.3920(5) 0.4567(2) 0.1526(18) Uani 1 1 d . . . . .
O3 O 0.3689(2) 0.1899(4) 0.49106(19) 0.1601(18) Uani 1 1 d . U . . .
O4B O 0.4652(6) 0.191(3) 0.4836(11) 0.141(8) Uani 0.38(2) 1 d D U P A 2
O4A O 0.4535(6) 0.304(2) 0.5072(4) 0.169(8) Uani 0.62(2) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C7 1.361(3) . ?
F4 C49 1.360(3) . ?
F3 C37 1.360(4) . ?
N3 O6 1.223(4) . ?
N3 O5 1.221(4) . ?
N3 C28 1.467(4) . ?
C10 C27 1.488(4) . ?
C10 C9 1.389(4) . ?
C10 C11 1.390(4) . ?
C31 C52 1.495(4) . ?
C31 C32 1.384(4) . ?
C31 C30 1.379(4) . ?
O2 N1 1.216(4) . ?
F2 C22 1.395(4) . ?
C4 C27 1.484(4) . ?
C4 C3 1.381(4) . ?
C4 C5 1.384(4) . ?
C46 C52 1.490(4) . ?
C46 C51 1.383(4) . ?
C46 C47 1.385(4) . ?
C43 C53 1.496(4) . ?
C43 C44 1.388(4) . ?
C43 C42 1.386(4) . ?
C34 C53 1.492(4) . ?
C34 C35 1.387(4) . ?
C34 C39 1.383(4) . ?
C13 C26 1.490(4) . ?
C13 C14 1.383(4) . ?
C13 C18 1.385(4) . ?
C26 C27 1.348(4) . ?
C26 C25 1.485(4) . ?
C52 C53 1.347(4) . ?
C28 C33 1.360(4) . ?
C28 C29 1.370(4) . ?
C25 C20 1.391(4) . ?
C25 C24 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(4) . ?
C8 C7 1.358(4) . ?
C9 H9 0.9300 . ?
C49 C50 1.363(4) . ?
C49 C48 1.361(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.374(4) . ?
C7 C12 1.357(5) . ?
N1 C1 1.473(5) . ?
N1 O1 1.222(4) . ?
C50 H50 0.9300 . ?
N4 O8 1.214(5) . ?
N4 C40 1.468(5) . ?
N4 O7 1.219(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.374(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.376(4) . ?
C33 H33 0.9300 . ?
C48 H48 0.9300 . ?
C29 H29 0.9300 . ?
C1 C2 1.366(5) . ?
C1 C6 1.353(5) . ?
N2 C16 1.441(5) . ?
N2 O3 1.181(5) . ?
N2 O4B 1.196(10) . ?
N2 O4A 1.283(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(5) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.359(5) . ?
C12 H12 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C16 C17 1.370(5) . ?
C40 C41 1.370(5) . ?
C40 C45 1.356(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(5) . ?
C41 H41 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.375(5) . ?
C45 H45 0.9300 . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.350(5) . ?
C22 C21 1.347(5) . ?
C22 C23 1.346(5) . ?
C37 C38 1.359(5) . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C38 H38 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
O6 N3 C28 117.9(3) . . ?
O5 N3 O6 123.8(3) . . ?
O5 N3 C28 118.2(4) . . ?
C9 C10 C27 121.3(3) . . ?
C9 C10 C11 118.1(3) . . ?
C11 C10 C27 120.6(3) . . ?
C32 C31 C52 119.3(3) . . ?
C30 C31 C52 122.6(3) . . ?
C30 C31 C32 117.9(3) . . ?
C3 C4 C27 122.1(3) . . ?
C3 C4 C5 117.8(3) . . ?
C5 C4 C27 120.1(3) . . ?
C51 C46 C52 119.7(3) . . ?
C51 C46 C47 118.6(3) . . ?
C47 C46 C52 121.7(3) . . ?
C44 C43 C53 120.5(3) . . ?
C42 C43 C53 122.0(3) . . ?
C42 C43 C44 117.4(3) . . ?
C35 C34 C53 121.4(3) . . ?
C39 C34 C53 120.4(3) . . ?
C39 C34 C35 118.2(3) . . ?
C14 C13 C26 121.4(3) . . ?
C14 C13 C18 117.9(3) . . ?
C18 C13 C26 120.8(3) . . ?
C27 C26 C13 120.7(3) . . ?
C27 C26 C25 123.1(3) . . ?
C25 C26 C13 116.2(3) . . ?
C46 C52 C31 113.7(3) . . ?
C53 C52 C31 123.0(3) . . ?
C53 C52 C46 123.3(3) . . ?
C34 C53 C43 116.3(3) . . ?
C52 C53 C43 121.2(3) . . ?
C52 C53 C34 122.5(3) . . ?
C4 C27 C10 114.6(3) . . ?
C26 C27 C10 122.1(3) . . ?
C26 C27 C4 123.4(3) . . ?
C33 C28 N3 119.1(3) . . ?
C33 C28 C29 121.9(3) . . ?
C29 C28 N3 119.0(3) . . ?
C20 C25 C26 120.3(3) . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 C20 117.3(3) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.8(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
F4 C49 C50 118.6(3) . . ?
F4 C49 C48 118.2(3) . . ?
C48 C49 C50 123.1(3) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C8 C7 F1 118.2(3) . . ?
C12 C7 F1 118.3(3) . . ?
C12 C7 C8 123.5(3) . . ?
O2 N1 C1 118.8(4) . . ?
O2 N1 O1 123.8(4) . . ?
O1 N1 C1 117.3(4) . . ?
C49 C50 C51 118.0(3) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
O8 N4 C40 118.2(5) . . ?
O8 N4 O7 123.4(5) . . ?
O7 N4 C40 118.4(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C28 C33 C32 118.7(3) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C49 C48 C47 118.3(3) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C2 C1 N1 118.1(4) . . ?
C6 C1 N1 119.9(3) . . ?
C6 C1 C2 122.0(3) . . ?
O3 N2 C16 119.8(4) . . ?
O3 N2 O4B 112.4(9) . . ?
O3 N2 O4A 117.7(6) . . ?
O4B N2 C16 117.3(9) . . ?
O4A N2 C16 114.2(7) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C25 C20 H20 119.3 . . ?
C21 C20 C25 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.6 . . ?
C7 C12 C11 118.2(3) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C15 C16 N2 118.5(4) . . ?
C15 C16 C17 122.1(4) . . ?
C17 C16 N2 119.4(4) . . ?
C41 C40 N4 119.1(4) . . ?
C45 C40 N4 119.1(4) . . ?
C45 C40 C41 121.8(4) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 119.0(3) . . ?
C40 C41 H41 120.5 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C44 C45 H45 120.7 . . ?
C40 C45 C44 118.6(4) . . ?
C40 C45 H45 120.7 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.7 . . ?
C21 C22 F2 119.6(4) . . ?
C23 C22 F2 117.7(4) . . ?
C23 C22 C21 122.7(4) . . ?
C36 C37 F3 118.8(4) . . ?
C36 C37 C38 122.6(4) . . ?
C38 C37 F3 118.5(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 H21 120.7 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.5 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.8(4) . . ?
C37 C38 H38 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C7 C12 C11 179.0(3) . . . . ?
F4 C49 C50 C51 -179.5(3) . . . . ?
F4 C49 C48 C47 179.2(3) . . . . ?
F3 C37 C38 C39 178.4(3) . . . . ?
N3 C28 C33 C32 176.6(3) . . . . ?
N3 C28 C29 C30 -177.0(3) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
O6 N3 C28 C33 -16.3(5) . . . . ?
O6 N3 C28 C29 161.7(3) . . . . ?
C31 C52 C53 C43 -174.7(3) . . . . ?
C31 C52 C53 C34 6.4(5) . . . . ?
C31 C32 C33 C28 0.9(5) . . . . ?
C31 C30 C29 C28 -0.1(5) . . . . ?
O2 N1 C1 C2 -0.4(6) . . . . ?
O2 N1 C1 C6 -179.9(4) . . . . ?
O5 N3 C28 C33 163.2(3) . . . . ?
O5 N3 C28 C29 -18.9(5) . . . . ?
F2 C22 C21 C20 -178.7(3) . . . . ?
F2 C22 C23 C24 178.4(4) . . . . ?
C4 C3 C2 C1 1.0(5) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C46 C52 C53 C43 5.8(5) . . . . ?
C46 C52 C53 C34 -173.2(3) . . . . ?
C46 C51 C50 C49 0.9(5) . . . . ?
C46 C47 C48 C49 -0.5(5) . . . . ?
C43 C44 C45 C40 1.0(5) . . . . ?
C43 C42 C41 C40 -0.4(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C34 C39 C38 C37 1.1(6) . . . . ?
C13 C26 C27 C10 6.1(4) . . . . ?
C13 C26 C27 C4 -174.8(3) . . . . ?
C13 C26 C25 C20 46.2(4) . . . . ?
C13 C26 C25 C24 -135.6(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C13 C18 C17 C16 0.6(5) . . . . ?
C26 C13 C14 C15 -178.7(3) . . . . ?
C26 C13 C18 C17 178.4(3) . . . . ?
C26 C25 C20 C21 175.8(3) . . . . ?
C26 C25 C24 C23 -176.1(3) . . . . ?
C52 C31 C32 C33 -176.7(3) . . . . ?
C52 C31 C30 C29 176.2(3) . . . . ?
C52 C46 C51 C50 178.9(3) . . . . ?
C52 C46 C47 C48 -179.1(3) . . . . ?
C53 C43 C44 C45 176.1(3) . . . . ?
C53 C43 C42 C41 -176.5(3) . . . . ?
C53 C34 C35 C36 -177.3(3) . . . . ?
C53 C34 C39 C38 176.9(3) . . . . ?
C27 C10 C9 C8 178.7(3) . . . . ?
C27 C10 C11 C12 -179.6(3) . . . . ?
C27 C4 C3 C2 178.6(3) . . . . ?
C27 C4 C5 C6 -180.0(3) . . . . ?
C27 C26 C25 C20 -133.4(4) . . . . ?
C27 C26 C25 C24 44.7(5) . . . . ?
C25 C26 C27 C10 -174.2(3) . . . . ?
C25 C26 C27 C4 4.9(5) . . . . ?
C25 C20 C21 C22 0.8(6) . . . . ?
C25 C24 C23 C22 -0.2(6) . . . . ?
C8 C7 C12 C11 -1.8(5) . . . . ?
C9 C10 C27 C4 65.9(4) . . . . ?
C9 C10 C27 C26 -114.9(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C9 C8 C7 F1 -179.8(3) . . . . ?
C9 C8 C7 C12 1.0(5) . . . . ?
C51 C46 C52 C31 60.2(4) . . . . ?
C51 C46 C52 C53 -120.2(3) . . . . ?
C51 C46 C47 C48 1.4(5) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
N1 C1 C2 C3 -180.0(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
C50 C49 C48 C47 -0.3(5) . . . . ?
N4 C40 C41 C42 174.6(3) . . . . ?
N4 C40 C45 C44 -174.9(3) . . . . ?
C11 C10 C27 C4 -113.7(3) . . . . ?
C11 C10 C27 C26 65.5(4) . . . . ?
C11 C10 C9 C8 -1.7(4) . . . . ?
C3 C4 C27 C10 -116.9(3) . . . . ?
C3 C4 C27 C26 63.9(4) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C32 C31 C52 C46 52.9(4) . . . . ?
C32 C31 C52 C53 -126.6(3) . . . . ?
C32 C31 C30 C29 -0.3(5) . . . . ?
C14 C13 C26 C27 59.0(4) . . . . ?
C14 C13 C26 C25 -120.7(3) . . . . ?
C14 C13 C18 C17 -2.5(5) . . . . ?
C14 C15 C16 N2 177.8(4) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
C47 C46 C52 C31 -119.3(3) . . . . ?
C47 C46 C52 C53 60.3(4) . . . . ?
C47 C46 C51 C50 -1.6(5) . . . . ?
C30 C31 C52 C46 -123.4(3) . . . . ?
C30 C31 C52 C53 57.0(4) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C33 C28 C29 C30 0.9(5) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C29 C28 C33 C32 -1.3(5) . . . . ?
O8 N4 C40 C41 4.8(6) . . . . ?
O8 N4 C40 C45 -177.0(4) . . . . ?
N2 C16 C17 C18 -178.1(4) . . . . ?
C44 C43 C53 C34 46.0(4) . . . . ?
C44 C43 C53 C52 -133.0(3) . . . . ?
C44 C43 C42 C41 4.3(5) . . . . ?
C18 C13 C26 C27 -121.8(3) . . . . ?
C18 C13 C26 C25 58.5(4) . . . . ?
C18 C13 C14 C15 2.2(5) . . . . ?
C35 C34 C53 C43 -131.1(3) . . . . ?
C35 C34 C53 C52 48.0(5) . . . . ?
C35 C34 C39 C38 -2.4(5) . . . . ?
C35 C36 C37 F3 -178.8(3) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C20 C25 C24 C23 2.1(6) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C42 C43 C53 C34 -133.3(3) . . . . ?
C42 C43 C53 C52 47.7(4) . . . . ?
C42 C43 C44 C45 -4.6(5) . . . . ?
C5 C4 C27 C10 61.9(4) . . . . ?
C5 C4 C27 C26 -117.3(3) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C39 C34 C53 C43 49.7(4) . . . . ?
C39 C34 C53 C52 -131.3(3) . . . . ?
C39 C34 C35 C36 2.0(5) . . . . ?
C41 C40 C45 C44 3.2(5) . . . . ?
C24 C25 C20 C21 -2.5(5) . . . . ?
C45 C40 C41 C42 -3.5(6) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C36 C37 C38 C39 0.7(7) . . . . ?
O1 N1 C1 C2 179.4(4) . . . . ?
O1 N1 C1 C6 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C23 C22 C21 C20 1.3(7) . . . . ?
O7 N4 C40 C41 -172.9(5) . . . . ?
O7 N4 C40 C45 5.3(6) . . . . ?
O3 N2 C16 C15 -11.4(7) . . . . ?
O3 N2 C16 C17 168.4(5) . . . . ?
O4B N2 C16 C15 130.7(18) . . . . ?
O4B N2 C16 C17 -49.5(18) . . . . ?
O4A N2 C16 C15 -159.0(12) . . . . ?
O4A N2 C16 C17 20.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPE-NO2-t-Bu-E
_audit_block_doi                 10.5517/ccdc.csd.cc2h6hfn
_database_code_depnum_ccdc_archive 'CCDC 2300151'
loop_
_audit_author_name
_audit_author_address
'Liu Qing'
;Nanchang university
China
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-10-09
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00G-C00I \\sim C00G-C2
 with sigma of 0.02
 C00G-C00J \\sim C00G-C1
 with sigma of 0.02
 C00G-C00K \\sim C00G-C00L
 with sigma of 0.02
3. Rigid bond restraints
 C00G, C00I, C00J, C00K, C1, C00L, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C00G \\sim C00I \\sim C00J \\sim C00K \\sim C1 \\sim C00L \\sim C2: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C00L)=Sof(H00N)=Sof(H00O)=Sof(H00P)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(C00I)=Sof(H00A)=Sof(H00C)=Sof(H00G)=Sof(C00J)=Sof(H00H)=Sof(H00I)=
 Sof(H00J)=Sof(C00K)=Sof(H00K)=Sof(H00L)=Sof(H00M)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009), C00B(H00B), C00D(H00D),
 C00E(H00E), C00F(H00F)
6.b Idealised Me refined as rotating group:
 C00I(H00A,H00C,H00G), C00J(H00H,H00I,H00J), C00K(H00K,H00L,H00M), C1(H1A,H1B,
 H1C), C00L(H00N,H00O,H00P), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H34 N2 O4'
_chemical_formula_moiety         'C34 H34 N2 O4'
_chemical_formula_weight         534.63
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   16.5741(17)
_cell_length_b                   17.7593(18)
_cell_length_c                   10.1074(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2975.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2578
_cell_measurement_theta_min      2.2960
_cell_measurement_theta_max      31.1320
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Bruker Kryoflex II'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            15522
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         31.171
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3898
_reflns_number_gt                1549
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     215
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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
C001 C 0.21601(12) 0.64595(12) 0.5190(2) 0.0527(5) Uani 1 1 d . . . . .
C002 C 0.26634(13) 0.71505(12) 0.50685(19) 0.0544(6) Uani 1 1 d . . . . .
C003 C 0.35462(13) 0.70025(12) 0.4955(2) 0.0531(6) Uani 1 1 d . . . . .
O004 O 0.02296(16) 0.44716(14) 0.6411(2) 0.1187(8) Uani 1 1 d . . . . .
N005 N 0.07945(17) 0.44686(17) 0.5641(3) 0.0929(8) Uani 1 1 d . . . . .
C006 C 0.40344(14) 0.73802(13) 0.4047(2) 0.0574(6) Uani 1 1 d . . . . .
H006 H 0.380939 0.775432 0.351886 0.069 Uiso 1 1 calc R U . . .
C007 C 0.48403(15) 0.72126(13) 0.3913(2) 0.0626(6) Uani 1 1 d . . . . .
H007 H 0.514458 0.747085 0.328760 0.075 Uiso 1 1 calc R U . . .
C008 C 0.39187(15) 0.64687(13) 0.5744(2) 0.0628(6) Uani 1 1 d . . . . .
H008 H 0.361671 0.621386 0.637682 0.075 Uiso 1 1 calc R U . . .
C009 C 0.15831(15) 0.63956(14) 0.6177(2) 0.0634(6) Uani 1 1 d . . . . .
H009 H 0.149709 0.679767 0.674904 0.076 Uiso 1 1 calc R U . . .
C00A C 0.12683(15) 0.51627(14) 0.5479(3) 0.0663(7) Uani 1 1 d . . . . .
C00B C 0.22756(14) 0.58501(13) 0.4343(2) 0.0619(6) Uani 1 1 d . . . . .
H00B H 0.266231 0.587999 0.367854 0.074 Uiso 1 1 calc R U . . .
C00C C 0.52119(14) 0.66681(13) 0.4688(2) 0.0620(6) Uani 1 1 d . . . . .
C00D C 0.47297(15) 0.63070(14) 0.5610(2) 0.0674(7) Uani 1 1 d . . . . .
H00D H 0.495927 0.594414 0.615648 0.081 Uiso 1 1 calc R U . . .
C00E C 0.11350(16) 0.57486(16) 0.6326(2) 0.0715(7) Uani 1 1 d . . . . .
H00E H 0.074892 0.571133 0.699005 0.086 Uiso 1 1 calc R U . . .
C00F C 0.18253(15) 0.52063(14) 0.4478(3) 0.0689(7) Uani 1 1 d . . . . .
H00F H 0.189669 0.480488 0.389902 0.083 Uiso 1 1 calc R U . . .
C00G C 0.61012(16) 0.64517(15) 0.4534(3) 0.0771(8) Uani 1 1 d D U . . .
O00H O 0.0976(2) 0.39309(15) 0.4959(4) 0.1578(12) Uani 1 1 d . . . . .
C00I C 0.6151(4) 0.5621(2) 0.4151(7) 0.1060(18) Uani 0.811(8) 1 d D U P A 1
H00A H 0.670140 0.549175 0.395750 0.159 Uiso 0.811(8) 1 calc R U P A 1
H00C H 0.582379 0.553138 0.338321 0.159 Uiso 0.811(8) 1 calc R U P A 1
H00G H 0.596034 0.531650 0.487081 0.159 Uiso 0.811(8) 1 calc R U P A 1
C00J C 0.6513(2) 0.6888(3) 0.3371(5) 0.111(2) Uani 0.811(8) 1 d D U P A 1
H00H H 0.623184 0.678403 0.256158 0.167 Uiso 0.811(8) 1 calc R U P A 1
H00I H 0.706454 0.672798 0.329060 0.167 Uiso 0.811(8) 1 calc R U P A 1
H00J H 0.649667 0.741846 0.354871 0.167 Uiso 0.811(8) 1 calc R U P A 1
C00K C 0.6557(3) 0.6627(4) 0.5772(5) 0.126(2) Uani 0.811(8) 1 d D U P A 1
H00K H 0.649796 0.715147 0.598032 0.189 Uiso 0.811(8) 1 calc R U P A 1
H00L H 0.711825 0.651297 0.564495 0.189 Uiso 0.811(8) 1 calc R U P A 1
H00M H 0.634889 0.632889 0.648722 0.189 Uiso 0.811(8) 1 calc R U P A 1
C1 C 0.6611(8) 0.7175(9) 0.459(2) 0.098(7) Uani 0.189(8) 1 d D U P A 2
H1A H 0.654765 0.740970 0.543735 0.147 Uiso 0.189(8) 1 calc R U P A 2
H1B H 0.643578 0.751553 0.390849 0.147 Uiso 0.189(8) 1 calc R U P A 2
H1C H 0.716926 0.705183 0.445183 0.147 Uiso 0.189(8) 1 calc R U P A 2
C00L C 0.6357(11) 0.6019(18) 0.587(2) 0.136(9) Uani 0.189(8) 1 d D U P A 2
H00N H 0.692512 0.591256 0.584834 0.203 Uiso 0.189(8) 1 calc R U P A 2
H00O H 0.606176 0.555549 0.593622 0.203 Uiso 0.189(8) 1 calc R U P A 2
H00P H 0.623782 0.633040 0.662064 0.203 Uiso 0.189(8) 1 calc R U P A 2
C2 C 0.6204(19) 0.5943(19) 0.339(3) 0.149(10) Uani 0.189(8) 1 d D U P A 2
H2A H 0.580712 0.554998 0.342513 0.223 Uiso 0.189(8) 1 calc R U P A 2
H2B H 0.673400 0.572565 0.340779 0.223 Uiso 0.189(8) 1 calc R U P A 2
H2C H 0.613721 0.622393 0.258228 0.223 Uiso 0.189(8) 1 calc R U P A 2


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
C001 C002 1.489(3) . ?
C001 C009 1.387(3) . ?
C001 C00B 1.393(3) . ?
C002 C002 1.354(4) 2_565 ?
C002 C003 1.491(3) . ?
C003 C006 1.395(3) . ?
C003 C008 1.384(3) . ?
O004 N005 1.217(3) . ?
N005 C00A 1.471(3) . ?
N005 O00H 1.216(4) . ?
C006 H006 0.9300 . ?
C006 C007 1.375(3) . ?
C007 H007 0.9300 . ?
C007 C00C 1.388(3) . ?
C008 H008 0.9300 . ?
C008 C00D 1.381(3) . ?
C009 H009 0.9300 . ?
C009 C00E 1.376(3) . ?
C00A C00E 1.365(3) . ?
C00A C00F 1.372(3) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.372(3) . ?
C00C C00D 1.385(3) . ?
C00C C00G 1.531(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00I 1.528(5) . ?
C00G C00J 1.564(5) . ?
C00G C00K 1.495(5) . ?
C00G C1 1.539(13) . ?
C00G C00L 1.611(15) . ?
C00G C2 1.480(15) . ?
C00I H00A 0.9600 . ?
C00I H00C 0.9600 . ?
C00I H00G 0.9600 . ?
C00J H00H 0.9600 . ?
C00J H00I 0.9600 . ?
C00J H00J 0.9600 . ?
C00K H00K 0.9600 . ?
C00K H00L 0.9600 . ?
C00K H00M 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C00L H00N 0.9600 . ?
C00L H00O 0.9600 . ?
C00L H00P 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C009 C001 C002 120.9(2) . . ?
C009 C001 C00B 118.2(2) . . ?
C00B C001 C002 120.85(19) . . ?
C001 C002 C003 114.25(18) . . ?
C002 C002 C001 122.1(3) 2_565 . ?
C002 C002 C003 123.6(3) 2_565 . ?
C006 C003 C002 122.3(2) . . ?
C008 C003 C002 120.9(2) . . ?
C008 C003 C006 116.7(2) . . ?
O004 N005 C00A 118.6(3) . . ?
O00H N005 O004 123.8(3) . . ?
O00H N005 C00A 117.6(3) . . ?
C003 C006 H006 119.2 . . ?
C007 C006 C003 121.6(2) . . ?
C007 C006 H006 119.2 . . ?
C006 C007 H007 119.1 . . ?
C006 C007 C00C 121.8(2) . . ?
C00C C007 H007 119.1 . . ?
C003 C008 H008 119.3 . . ?
C00D C008 C003 121.3(2) . . ?
C00D C008 H008 119.3 . . ?
C001 C009 H009 119.4 . . ?
C00E C009 C001 121.3(2) . . ?
C00E C009 H009 119.4 . . ?
C00E C00A N005 118.9(3) . . ?
C00E C00A C00F 121.9(2) . . ?
C00F C00A N005 119.2(3) . . ?
C001 C00B H00B 119.6 . . ?
C00F C00B C001 120.8(2) . . ?
C00F C00B H00B 119.6 . . ?
C007 C00C C00G 123.0(2) . . ?
C00D C00C C007 116.5(2) . . ?
C00D C00C C00G 120.5(2) . . ?
C008 C00D C00C 122.1(2) . . ?
C008 C00D H00D 119.0 . . ?
C00C C00D H00D 119.0 . . ?
C009 C00E H00E 120.6 . . ?
C00A C00E C009 118.7(2) . . ?
C00A C00E H00E 120.6 . . ?
C00A C00F C00B 119.1(2) . . ?
C00A C00F H00F 120.5 . . ?
C00B C00F H00F 120.5 . . ?
C00C C00G C00J 111.9(3) . . ?
C00C C00G C1 108.4(6) . . ?
C00C C00G C00L 106.7(7) . . ?
C00I C00G C00C 108.7(3) . . ?
C00I C00G C00J 105.3(3) . . ?
C00K C00G C00C 110.4(3) . . ?
C00K C00G C00I 112.7(4) . . ?
C00K C00G C00J 107.8(3) . . ?
C1 C00G C00L 102.9(13) . . ?
C2 C00G C00C 110.1(13) . . ?
C2 C00G C1 118.3(15) . . ?
C2 C00G C00L 109.6(16) . . ?
C00G C00I H00A 109.5 . . ?
C00G C00I H00C 109.5 . . ?
C00G C00I H00G 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00A C00I H00G 109.5 . . ?
H00C C00I H00G 109.5 . . ?
C00G C00J H00H 109.5 . . ?
C00G C00J H00I 109.5 . . ?
C00G C00J H00J 109.5 . . ?
H00H C00J H00I 109.5 . . ?
H00H C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
C00G C00K H00K 109.5 . . ?
C00G C00K H00L 109.5 . . ?
C00G C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00G C1 H1A 109.5 . . ?
C00G C1 H1B 109.5 . . ?
C00G C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00G C00L H00N 109.5 . . ?
C00G C00L H00O 109.5 . . ?
C00G C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
C00G C2 H2A 109.5 . . ?
C00G C2 H2B 109.5 . . ?
C00G C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C002 C003 C006 136.2(2) . . . . ?
C001 C002 C003 C008 -42.9(3) . . . . ?
C001 C009 C00E C00A 0.1(4) . . . . ?
C001 C00B C00F C00A -1.3(4) . . . . ?
C002 C001 C009 C00E -177.7(2) . . . . ?
C002 C001 C00B C00F 178.3(2) . . . . ?
C002 C002 C003 C006 -44.1(2) 2_565 . . . ?
C002 C002 C003 C008 136.88(17) 2_565 . . . ?
C002 C003 C006 C007 -177.0(2) . . . . ?
C002 C003 C008 C00D 177.5(2) . . . . ?
C003 C006 C007 C00C -1.0(3) . . . . ?
C003 C008 C00D C00C 0.1(4) . . . . ?
O004 N005 C00A C00E 9.2(4) . . . . ?
O004 N005 C00A C00F -170.2(3) . . . . ?
N005 C00A C00E C009 179.6(2) . . . . ?
N005 C00A C00F C00B -179.0(2) . . . . ?
C006 C003 C008 C00D -1.6(3) . . . . ?
C006 C007 C00C C00D -0.5(3) . . . . ?
C006 C007 C00C C00G 178.0(2) . . . . ?
C007 C00C C00D C008 1.0(4) . . . . ?
C007 C00C C00G C00I -118.5(4) . . . . ?
C007 C00C C00G C00J -2.6(4) . . . . ?
C007 C00C C00G C00K 117.4(4) . . . . ?
C007 C00C C00G C1 52.1(10) . . . . ?
C007 C00C C00G C00L 162.3(13) . . . . ?
C007 C00C C00G C2 -78.8(17) . . . . ?
C008 C003 C006 C007 2.1(3) . . . . ?
C009 C001 C002 C002 -49.4(2) . . . 2_565 ?
C009 C001 C002 C003 130.4(2) . . . . ?
C009 C001 C00B C00F 0.5(3) . . . . ?
C00B C001 C002 C002 132.84(16) . . . 2_565 ?
C00B C001 C002 C003 -47.4(3) . . . . ?
C00B C001 C009 C00E 0.2(3) . . . . ?
C00D C00C C00G C00I 60.0(4) . . . . ?
C00D C00C C00G C00J 175.9(3) . . . . ?
C00D C00C C00G C00K -64.1(4) . . . . ?
C00D C00C C00G C1 -129.4(10) . . . . ?
C00D C00C C00G C00L -19.2(14) . . . . ?
C00D C00C C00G C2 99.7(17) . . . . ?
C00E C00A C00F C00B 1.6(4) . . . . ?
C00F C00A C00E C009 -1.0(4) . . . . ?
C00G C00C C00D C008 -177.6(2) . . . . ?
O00H N005 C00A C00E -173.2(3) . . . . ?
O00H N005 C00A C00F 7.4(4) . . . . ?

