# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_12075-2-2
_database_code_depnum_ccdc_archive 'CCDC 2126471'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Wang'
;Chongqing University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 F N2 O4'
_chemical_formula_sum            'C28 H25 F N2 O4'
_chemical_formula_weight         472.50
_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      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                   8.0400(10)
_cell_length_b                   11.4719(7)
_cell_length_c                   12.7098(13)
_cell_angle_alpha                87.546(7)
_cell_angle_beta                 86.892(9)
_cell_angle_gamma                87.682(8)
_cell_volume                     1168.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4450
_cell_measurement_theta_min      3.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8810
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.035
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0892
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3590
_reflns_number_total             5290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.037
_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)+(0.0628P)²+0.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Y(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00I(H00I), C00J(H00J), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00V(H00A,H00C,H00D), C00X(H00F,H00G,H00H), C00Z(H00P,H00V,H00X)
2.d Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3859(2) 0.36126(15) 0.66983(13) 0.0398(4) Uani 1 1 d . . . . .
H001 H 0.4013 0.3447 0.6078 0.060 Uiso 1 1 calc GR . . . .
F002 F 0.0891(2) 0.70571(16) 1.01510(14) 0.0705(5) Uani 1 1 d . . . . .
O003 O 0.5366(2) 0.26130(15) 0.50536(13) 0.0490(5) Uani 1 1 d . . . . .
O004 O 0.7077(3) -0.01083(15) 0.83265(14) 0.0560(5) Uani 1 1 d . . . . .
N005 N 0.5313(3) 0.26351(17) 0.89779(15) 0.0390(5) Uani 1 1 d . . . . .
N006 N 0.4888(3) 0.35580(16) 0.83674(14) 0.0373(5) Uani 1 1 d . . . . .
O007 O 0.6689(3) 0.06525(17) 0.99200(15) 0.0689(7) Uani 1 1 d . . . . .
C008 C 0.6763(3) 0.41692(19) 0.68398(16) 0.0315(5) Uani 1 1 d . . . . .
C009 C 0.5331(3) 0.33870(19) 0.72220(17) 0.0333(5) Uani 1 1 d . . . . .
C00A C 0.5925(3) 0.20899(19) 0.72752(17) 0.0345(5) Uani 1 1 d . . . . .
C00B C 0.6503(3) 0.5154(2) 0.61802(18) 0.0380(5) Uani 1 1 d . . . . .
H00B H 0.5450 0.5330 0.5934 0.046 Uiso 1 1 calc R . . . .
C00C C 0.6798(3) 0.0892(2) 0.45177(18) 0.0367(5) Uani 1 1 d . . . . .
C00D C 0.5961(3) 0.1792(2) 0.84004(18) 0.0364(5) Uani 1 1 d . . . . .
C00E C 0.8361(3) 0.3931(2) 0.71736(19) 0.0398(5) Uani 1 1 d . . . . .
H00E H 0.8563 0.3275 0.7610 0.048 Uiso 1 1 calc R . . . .
C00F C 0.6118(3) 0.1703(2) 0.53365(18) 0.0365(5) Uani 1 1 d . . . . .
C00G C 0.3869(3) 0.4470(2) 0.88060(18) 0.0368(5) Uani 1 1 d . . . . .
C00H C 0.9409(3) 0.5641(2) 0.62267(19) 0.0400(6) Uani 1 1 d . . . . .
C00I C 0.6330(3) 0.1394(2) 0.64581(18) 0.0372(5) Uani 1 1 d . . . . .
H00I H 0.6783 0.0653 0.6621 0.045 Uiso 1 1 calc R . . . .
C00J C 0.7814(3) 0.5874(2) 0.58884(19) 0.0417(6) Uani 1 1 d . . . . .
H00J H 0.7616 0.6531 0.5453 0.050 Uiso 1 1 calc R . . . .
C00K C 0.6587(3) 0.0734(2) 0.89793(19) 0.0432(6) Uani 1 1 d . . . . .
C00L C 0.8023(3) -0.0534(2) 0.2870(2) 0.0441(6) Uani 1 1 d . . . . .
C00M C 0.6431(3) 0.1156(2) 0.34729(19) 0.0447(6) Uani 1 1 d . . . . .
H00M H 0.5773 0.1818 0.3313 0.054 Uiso 1 1 calc R . . . .
C00N C 0.9663(3) 0.4649(2) 0.6871(2) 0.0443(6) Uani 1 1 d . . . . .
H00N H 1.0722 0.4463 0.7102 0.053 Uiso 1 1 calc R . . . .
C00O C 0.7023(4) 0.0454(2) 0.26717(19) 0.0478(6) Uani 1 1 d . . . . .
H00O H 0.6746 0.0648 0.1983 0.057 Uiso 1 1 calc R . . . .
C00P C 0.1886(4) 0.6205(2) 0.9705(2) 0.0490(7) Uani 1 1 d . . . . .
C00Q C 0.7788(4) -0.0094(2) 0.4722(2) 0.0506(7) Uani 1 1 d . . . . .
H00Q H 0.8064 -0.0288 0.5410 0.061 Uiso 1 1 calc R . . . .
C00R C 0.3024(4) 0.4267(2) 0.9769(2) 0.0498(7) Uani 1 1 d . . . . .
H00R H 0.3128 0.3538 1.0113 0.060 Uiso 1 1 calc R . . . .
C00S C 0.3707(4) 0.5559(2) 0.8298(2) 0.0543(7) Uani 1 1 d . . . . .
H00S H 0.4274 0.5707 0.7652 0.065 Uiso 1 1 calc R . . . .
C00T C 0.8380(4) -0.0799(3) 0.3910(2) 0.0559(7) Uani 1 1 d . . . . .
H00T H 0.9031 -0.1466 0.4068 0.067 Uiso 1 1 calc R . . . .
C00U C 0.2699(4) 0.6424(2) 0.8755(2) 0.0600(8) Uani 1 1 d . . . . .
H00U H 0.2578 0.7153 0.8414 0.072 Uiso 1 1 calc R . . . .
C00V C 1.0811(4) 0.6435(3) 0.5894(2) 0.0562(7) Uani 1 1 d . . . . .
H00A H 1.0883 0.6535 0.5140 0.084 Uiso 1 1 calc GR . . . .
H00C H 1.1843 0.6095 0.6131 0.084 Uiso 1 1 calc GR . . . .
H00D H 1.0600 0.7181 0.6201 0.084 Uiso 1 1 calc GR . . . .
C00W C 0.2029(4) 0.5136(3) 1.0226(2) 0.0563(7) Uani 1 1 d . . . . .
H00W H 0.1464 0.5000 1.0875 0.068 Uiso 1 1 calc R . . . .
C00X C 0.8661(4) -0.1302(3) 0.1994(2) 0.0618(8) Uani 1 1 d . . . . .
H00F H 0.8134 -0.1059 0.1356 0.093 Uiso 1 1 calc GR . . . .
H00G H 0.8409 -0.2098 0.2178 0.093 Uiso 1 1 calc GR . . . .
H00H H 0.9845 -0.1239 0.1888 0.093 Uiso 1 1 calc GR . . . .
C00Y C 0.7724(5) -0.1188(3) 0.8816(2) 0.0755(11) Uani 1 1 d . . . . .
H00K H 0.6880 -0.1528 0.9296 0.091 Uiso 1 1 calc R . . . .
H00L H 0.8686 -0.1039 0.9213 0.091 Uiso 1 1 calc R . . . .
C00Z C 0.8201(6) -0.1990(3) 0.7968(3) 0.0919(14) Uani 1 1 d . . . . .
H00P H 0.8989 -0.1626 0.7477 0.138 Uiso 1 1 calc GR . . . .
H00V H 0.7228 -0.2169 0.7610 0.138 Uiso 1 1 calc GR . . . .
H00X H 0.8696 -0.2696 0.8265 0.138 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H001 0.8200 . ?
O001 C009 1.399(3) . ?
F002 C00P 1.361(3) . ?
O003 C00F 1.235(3) . ?
O004 C00K 1.334(3) . ?
O004 C00Y 1.452(3) . ?
N005 N006 1.330(3) . ?
N005 C00D 1.313(3) . ?
N006 C009 1.499(3) . ?
N006 C00G 1.417(3) . ?
O007 C00K 1.202(3) . ?
C008 C009 1.534(3) . ?
C008 C00B 1.393(3) . ?
C008 C00E 1.388(3) . ?
C009 C00A 1.544(3) . ?
C00A C00D 1.458(3) . ?
C00A C00I 1.355(3) . ?
C00B H00B 0.9300 . ?
C00B C00J 1.390(3) . ?
C00C C00F 1.492(3) . ?
C00C C00M 1.394(3) . ?
C00C C00Q 1.380(3) . ?
C00D C00K 1.477(3) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.385(4) . ?
C00F C00I 1.471(3) . ?
C00G C00R 1.383(3) . ?
C00G C00S 1.386(3) . ?
C00H C00J 1.387(4) . ?
C00H C00N 1.389(3) . ?
C00H C00V 1.509(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00L C00O 1.385(4) . ?
C00L C00T 1.386(4) . ?
C00L C00X 1.505(4) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.377(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P C00U 1.359(4) . ?
C00P C00W 1.372(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.391(4) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.380(4) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.382(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00F 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00H 0.9600 . ?
C00Y H00K 0.9700 . ?
C00Y H00L 0.9700 . ?
C00Y C00Z 1.472(4) . ?
C00Z H00P 0.9600 . ?
C00Z H00V 0.9600 . ?
C00Z H00X 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 O001 H001 109.5 . . ?
C00K O004 C00Y 116.1(2) . . ?
C00D N005 N006 110.31(18) . . ?
N005 N006 C009 112.74(18) . . ?
N005 N006 C00G 119.22(18) . . ?
C00G N006 C009 127.11(18) . . ?
C00B C008 C009 121.7(2) . . ?
C00E C008 C009 120.38(19) . . ?
C00E C008 C00B 117.9(2) . . ?
O001 C009 N006 106.04(18) . . ?
O001 C009 C008 114.19(18) . . ?
O001 C009 C00A 114.55(18) . . ?
N006 C009 C008 110.19(17) . . ?
N006 C009 C00A 99.81(16) . . ?
C008 C009 C00A 110.90(19) . . ?
C00D C00A C009 104.28(18) . . ?
C00I C00A C009 127.6(2) . . ?
C00I C00A C00D 128.1(2) . . ?
C008 C00B H00B 119.9 . . ?
C00J C00B C008 120.2(2) . . ?
C00J C00B H00B 119.9 . . ?
C00M C00C C00F 117.9(2) . . ?
C00Q C00C C00F 124.4(2) . . ?
C00Q C00C C00M 117.6(2) . . ?
N005 C00D C00A 112.2(2) . . ?
N005 C00D C00K 116.3(2) . . ?
C00A C00D C00K 131.5(2) . . ?
C008 C00E H00E 119.3 . . ?
C00N C00E C008 121.5(2) . . ?
C00N C00E H00E 119.3 . . ?
O003 C00F C00C 118.9(2) . . ?
O003 C00F C00I 121.5(2) . . ?
C00I C00F C00C 119.6(2) . . ?
C00R C00G N006 118.9(2) . . ?
C00R C00G C00S 119.3(2) . . ?
C00S C00G N006 121.7(2) . . ?
C00J C00H C00N 117.4(2) . . ?
C00J C00H C00V 120.9(2) . . ?
C00N C00H C00V 121.7(2) . . ?
C00A C00I C00F 125.9(2) . . ?
C00A C00I H00I 117.0 . . ?
C00F C00I H00I 117.0 . . ?
C00B C00J H00J 119.0 . . ?
C00H C00J C00B 122.0(2) . . ?
C00H C00J H00J 119.0 . . ?
O004 C00K C00D 111.7(2) . . ?
O007 C00K O004 124.0(2) . . ?
O007 C00K C00D 124.3(2) . . ?
C00O C00L C00T 117.3(2) . . ?
C00O C00L C00X 121.2(2) . . ?
C00T C00L C00X 121.4(3) . . ?
C00C C00M H00M 119.3 . . ?
C00O C00M C00C 121.4(2) . . ?
C00O C00M H00M 119.3 . . ?
C00E C00N C00H 121.0(2) . . ?
C00E C00N H00N 119.5 . . ?
C00H C00N H00N 119.5 . . ?
C00L C00O H00O 119.3 . . ?
C00M C00O C00L 121.3(2) . . ?
C00M C00O H00O 119.3 . . ?
F002 C00P C00W 118.7(2) . . ?
C00U C00P F002 119.7(3) . . ?
C00U C00P C00W 121.6(3) . . ?
C00C C00Q H00Q 119.6 . . ?
C00C C00Q C00T 120.8(2) . . ?
C00T C00Q H00Q 119.6 . . ?
C00G C00R H00R 119.7 . . ?
C00W C00R C00G 120.7(2) . . ?
C00W C00R H00R 119.7 . . ?
C00G C00S H00S 120.1 . . ?
C00U C00S C00G 119.8(3) . . ?
C00U C00S H00S 120.1 . . ?
C00L C00T C00Q 121.6(3) . . ?
C00L C00T H00T 119.2 . . ?
C00Q C00T H00T 119.2 . . ?
C00P C00U C00S 119.8(3) . . ?
C00P C00U H00U 120.1 . . ?
C00S C00U H00U 120.1 . . ?
C00H C00V H00A 109.5 . . ?
C00H C00V H00C 109.5 . . ?
C00H C00V H00D 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00A C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00P C00W C00R 118.8(3) . . ?
C00P C00W H00W 120.6 . . ?
C00R C00W H00W 120.6 . . ?
C00L C00X H00F 109.5 . . ?
C00L C00X H00G 109.5 . . ?
C00L C00X H00H 109.5 . . ?
H00F C00X H00G 109.5 . . ?
H00F C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
O004 C00Y H00K 110.2 . . ?
O004 C00Y H00L 110.2 . . ?
O004 C00Y C00Z 107.5(3) . . ?
H00K C00Y H00L 108.5 . . ?
C00Z C00Y H00K 110.2 . . ?
C00Z C00Y H00L 110.2 . . ?
C00Y C00Z H00P 109.5 . . ?
C00Y C00Z H00V 109.5 . . ?
C00Y C00Z H00X 109.5 . . ?
H00P C00Z H00V 109.5 . . ?
H00P C00Z H00X 109.5 . . ?
H00V C00Z H00X 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
O001 C009 C00A C00D -120.6(2) . . . . ?
O001 C009 C00A C00I 59.7(3) . . . . ?
F002 C00P C00U C00S -179.8(3) . . . . ?
F002 C00P C00W C00R 179.3(3) . . . . ?
O003 C00F C00I C00A -7.9(4) . . . . ?
N005 N006 C009 O001 125.8(2) . . . . ?
N005 N006 C009 C008 -110.1(2) . . . . ?
N005 N006 C009 C00A 6.6(2) . . . . ?
N005 N006 C00G C00R -15.1(3) . . . . ?
N005 N006 C00G C00S 164.5(2) . . . . ?
N005 C00D C00K O004 174.2(2) . . . . ?
N005 C00D C00K O007 -7.8(4) . . . . ?
N006 N005 C00D C00A -3.5(3) . . . . ?
N006 N005 C00D C00K 176.4(2) . . . . ?
N006 C009 C00A C00D -7.8(2) . . . . ?
N006 C009 C00A C00I 172.5(2) . . . . ?
N006 C00G C00R C00W 179.5(3) . . . . ?
N006 C00G C00S C00U -180.0(3) . . . . ?
C008 C009 C00A C00D 108.3(2) . . . . ?
C008 C009 C00A C00I -71.3(3) . . . . ?
C008 C00B C00J C00H 0.6(4) . . . . ?
C008 C00E C00N C00H 0.6(4) . . . . ?
C009 N006 C00G C00R 153.1(2) . . . . ?
C009 N006 C00G C00S -27.3(4) . . . . ?
C009 C008 C00B C00J 177.0(2) . . . . ?
C009 C008 C00E C00N -177.6(2) . . . . ?
C009 C00A C00D N005 7.6(3) . . . . ?
C009 C00A C00D C00K -172.3(3) . . . . ?
C009 C00A C00I C00F -6.8(4) . . . . ?
C00A C00D C00K O004 -5.9(4) . . . . ?
C00A C00D C00K O007 172.1(3) . . . . ?
C00B C008 C009 O001 11.7(3) . . . . ?
C00B C008 C009 N006 -107.5(2) . . . . ?
C00B C008 C009 C00A 143.0(2) . . . . ?
C00B C008 C00E C00N 0.4(4) . . . . ?
C00C C00F C00I C00A 173.2(2) . . . . ?
C00C C00M C00O C00L -0.7(4) . . . . ?
C00C C00Q C00T C00L 1.0(5) . . . . ?
C00D N005 N006 C009 -2.4(3) . . . . ?
C00D N005 N006 C00G 167.4(2) . . . . ?
C00D C00A C00I C00F 173.6(2) . . . . ?
C00E C008 C009 O001 -170.3(2) . . . . ?
C00E C008 C009 N006 70.5(3) . . . . ?
C00E C008 C009 C00A -39.1(3) . . . . ?
C00E C008 C00B C00J -1.0(3) . . . . ?
C00F C00C C00M C00O 179.5(2) . . . . ?
C00F C00C C00Q C00T -179.6(3) . . . . ?
C00G N006 C009 O001 -43.0(3) . . . . ?
C00G N006 C009 C008 81.1(3) . . . . ?
C00G N006 C009 C00A -162.2(2) . . . . ?
C00G C00R C00W C00P 0.2(5) . . . . ?
C00G C00S C00U C00P 0.6(5) . . . . ?
C00I C00A C00D N005 -172.8(2) . . . . ?
C00I C00A C00D C00K 7.3(4) . . . . ?
C00J C00H C00N C00E -0.9(4) . . . . ?
C00K O004 C00Y C00Z -179.6(3) . . . . ?
C00M C00C C00F O003 -5.2(3) . . . . ?
C00M C00C C00F C00I 173.7(2) . . . . ?
C00M C00C C00Q C00T -0.6(4) . . . . ?
C00N C00H C00J C00B 0.4(4) . . . . ?
C00O C00L C00T C00Q -1.2(4) . . . . ?
C00Q C00C C00F O003 173.7(3) . . . . ?
C00Q C00C C00F C00I -7.3(4) . . . . ?
C00Q C00C C00M C00O 0.5(4) . . . . ?
C00R C00G C00S C00U -0.4(4) . . . . ?
C00S C00G C00R C00W -0.1(4) . . . . ?
C00T C00L C00O C00M 1.1(4) . . . . ?
C00U C00P C00W C00R 0.0(5) . . . . ?
C00V C00H C00J C00B 179.7(2) . . . . ?
C00V C00H C00N C00E 179.7(2) . . . . ?
C00W C00P C00U C00S -0.5(5) . . . . ?
C00X C00L C00O C00M 179.6(3) . . . . ?
C00X C00L C00T C00Q -179.8(3) . . . . ?
C00Y O004 C00K O007 1.7(4) . . . . ?
C00Y O004 C00K C00D 179.7(3) . . . . ?

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

data_20200921-wzf-12115-2
_database_code_depnum_ccdc_archive 'CCDC 2126472'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Wang'
;Chongqing University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 N3 O4'
_chemical_formula_sum            'C29 H25 N3 O4'
_chemical_formula_weight         479.52
_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      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                   7.9777(10)
_cell_length_b                   11.6675(11)
_cell_length_c                   13.8578(15)
_cell_angle_alpha                84.971(8)
_cell_angle_beta                 80.812(10)
_cell_angle_gamma                75.327(10)
_cell_volume                     1230.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      28.5950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_min  0.57207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9051
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3574
_reflns_number_total             5591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.044
_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)+(0.0867P)²+0.5104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C2, O1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C22(H22), C6(H6), C24(H24), C21(H21), C17(H17), C14(H14), C9(H9),
 C25(H25), C13(H13), C10(H10), C18(H18), C26(H26)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O3 O 0.9217(2) 0.41057(15) 0.73614(13) 0.0505(4) Uani 1 1 d . . . . .
H3 H 0.9308 0.3615 0.7824 0.076 Uiso 1 1 calc GR . . . .
O4 O 0.8352(3) 0.24529(16) 0.86820(14) 0.0656(5) Uani 1 1 d . . . . .
N2 N 0.7947(3) 0.46799(15) 0.59323(13) 0.0421(5) Uani 1 1 d . . . . .
N3 N 0.7805(3) 0.40216(16) 0.52182(14) 0.0451(5) Uani 1 1 d . . . . .
O1 O 0.7329(4) 0.24605(19) 0.40637(15) 0.0937(8) Uani 1 1 d . U . . .
C16 C 0.6015(3) 0.46744(18) 0.75111(16) 0.0388(5) Uani 1 1 d . . . . .
C23 C 0.7876(3) 0.58898(18) 0.57228(16) 0.0388(5) Uani 1 1 d . . . . .
O2 O 0.7570(4) 0.10611(17) 0.52605(17) 0.1050(10) Uani 1 1 d . . . . .
C5 C 0.7771(3) 0.28443(18) 0.66386(17) 0.0431(5) Uani 1 1 d . . . . .
C29 C 0.7605(3) 0.6384(2) 0.48006(17) 0.0458(6) Uani 1 1 d . . . . .
H29 H 0.7469 0.5919 0.4320 0.055 Uiso 1 1 calc R . . . .
C15 C 0.7764(3) 0.40793(18) 0.69263(16) 0.0389(5) Uani 1 1 d . . . . .
C22 C 0.5884(3) 0.5164(2) 0.83964(17) 0.0530(6) Uani 1 1 d . . . . .
H22 H 0.6891 0.5143 0.8662 0.064 Uiso 1 1 calc R . . . .
C8 C 0.7543(3) 0.0631(2) 0.88095(18) 0.0474(6) Uani 1 1 d . . . . .
C4 C 0.7712(3) 0.29690(19) 0.55922(17) 0.0472(6) Uani 1 1 d . . . . .
C7 C 0.7914(3) 0.1709(2) 0.82582(18) 0.0499(6) Uani 1 1 d . . . . .
C19 C 0.2729(4) 0.5720(2) 0.8534(2) 0.0549(6) Uani 1 1 d . . . . .
C6 C 0.7800(3) 0.1846(2) 0.72105(18) 0.0497(6) Uani 1 1 d . . . . .
H6 H 0.7742 0.1179 0.6909 0.060 Uiso 1 1 calc R . . . .
C24 C 0.8133(3) 0.6583(2) 0.64290(18) 0.0502(6) Uani 1 1 d . . . . .
H24 H 0.8351 0.6250 0.7045 0.060 Uiso 1 1 calc R . . . .
C27 C 0.7536(4) 0.7575(2) 0.45984(19) 0.0535(6) Uani 1 1 d . . . . .
C21 C 0.4258(4) 0.5687(3) 0.88923(19) 0.0619(7) Uani 1 1 d . . . . .
H21 H 0.4194 0.6026 0.9484 0.074 Uiso 1 1 calc R . . . .
C11 C 0.6987(3) -0.1426(2) 0.9896(2) 0.0557(7) Uani 1 1 d . . . . .
C17 C 0.4492(4) 0.4729(3) 0.7147(2) 0.0637(8) Uani 1 1 d . . . . .
H17 H 0.4551 0.4416 0.6544 0.076 Uiso 1 1 calc R . . . .
C14 C 0.7923(4) 0.0398(2) 0.9756(2) 0.0602(7) Uani 1 1 d . . . . .
H14 H 0.8371 0.0928 1.0040 0.072 Uiso 1 1 calc R . . . .
C9 C 0.6836(4) -0.0165(2) 0.8421(2) 0.0597(7) Uani 1 1 d . . . . .
H9 H 0.6534 -0.0018 0.7793 0.072 Uiso 1 1 calc R . . . .
C25 C 0.8060(4) 0.7768(2) 0.6205(2) 0.0630(8) Uani 1 1 d . . . . .
H25 H 0.8225 0.8230 0.6678 0.076 Uiso 1 1 calc R . . . .
C13 C 0.7643(4) -0.0617(2) 1.0289(2) 0.0653(8) Uani 1 1 d . . . . .
H13 H 0.7905 -0.0754 1.0926 0.078 Uiso 1 1 calc R . . . .
C10 C 0.6575(4) -0.1177(2) 0.8960(2) 0.0631(7) Uani 1 1 d . . . . .
H10 H 0.6110 -0.1704 0.8682 0.076 Uiso 1 1 calc R . . . .
C3 C 0.7546(4) 0.2059(2) 0.4965(2) 0.0649(8) Uani 1 1 d . . . . .
C18 C 0.2883(4) 0.5233(3) 0.7651(2) 0.0686(8) Uani 1 1 d . . . . .
H18 H 0.1878 0.5244 0.7388 0.082 Uiso 1 1 calc R . . . .
C26 C 0.7752(4) 0.8283(2) 0.5301(2) 0.0630(8) Uani 1 1 d . . . . .
H26 H 0.7688 0.9086 0.5162 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6729(4) -0.2532(2) 1.0488(2) 0.0763(9) Uani 1 1 d . . . . .
H12A H 0.7780 -0.3153 1.0381 0.114 Uiso 1 1 calc GR . . . .
H12B H 0.5778 -0.2776 1.0291 0.114 Uiso 1 1 calc GR . . . .
H12C H 0.6465 -0.2369 1.1171 0.114 Uiso 1 1 calc GR . . . .
C28 C 0.7204(5) 0.8093(3) 0.3641(2) 0.0752(9) Uani 1 1 d . . . . .
C20 C 0.0964(4) 0.6255(3) 0.9098(3) 0.0847(10) Uani 1 1 d . . . . .
H20A H 0.1050 0.6193 0.9785 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.0131 0.5837 0.8978 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.0589 0.7075 0.8891 0.127 Uiso 1 1 calc GR . . . .
N1 N 0.6924(6) 0.8516(3) 0.2896(2) 0.1186(13) Uani 1 1 d . . . . .
C2 C 0.6860(7) 0.1683(4) 0.3390(3) 0.1147(15) Uani 1 1 d . U . . .
H2A H 0.6300 0.1104 0.3763 0.138 Uiso 1 1 calc R . . . .
H2B H 0.6068 0.2157 0.2962 0.138 Uiso 1 1 calc R . . . .
C1 C 0.8383(8) 0.1139(5) 0.2865(4) 0.154(2) Uani 1 1 d . U . . .
H1A H 0.8151 0.0692 0.2373 0.231 Uiso 1 1 calc GR . . . .
H1B H 0.9104 0.0614 0.3291 0.231 Uiso 1 1 calc GR . . . .
H1C H 0.8979 0.1723 0.2556 0.231 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C15 1.398(3) . ?
O4 C7 1.236(3) . ?
N2 N3 1.340(2) . ?
N2 C23 1.405(3) . ?
N2 C15 1.493(3) . ?
N3 C4 1.306(3) . ?
O1 C3 1.317(4) . ?
O1 C2 1.506(4) . ?
C16 C15 1.527(3) . ?
C16 C22 1.376(3) . ?
C16 C17 1.374(3) . ?
C23 C29 1.381(3) . ?
C23 C24 1.393(3) . ?
O2 C3 1.196(3) . ?
C5 C15 1.527(3) . ?
C5 C4 1.452(3) . ?
C5 C6 1.347(3) . ?
C29 C27 1.382(3) . ?
C22 C21 1.384(4) . ?
C8 C7 1.484(3) . ?
C8 C14 1.382(4) . ?
C8 C9 1.386(4) . ?
C4 C3 1.473(3) . ?
C7 C6 1.461(3) . ?
C19 C21 1.379(4) . ?
C19 C18 1.368(4) . ?
C19 C20 1.507(4) . ?
C24 C25 1.379(3) . ?
C27 C26 1.387(4) . ?
C27 C28 1.444(4) . ?
C11 C13 1.375(4) . ?
C11 C10 1.377(4) . ?
C11 C12 1.509(4) . ?
C17 C18 1.373(4) . ?
C14 C13 1.388(4) . ?
C9 C10 1.384(4) . ?
C25 C26 1.372(4) . ?
C28 N1 1.136(4) . ?
C2 C1 1.348(6) . ?

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
N3 N2 C23 118.87(18) . . ?
N3 N2 C15 113.36(16) . . ?
C23 N2 C15 126.28(17) . . ?
C4 N3 N2 108.76(19) . . ?
C3 O1 C2 119.0(3) . . ?
C22 C16 C15 123.0(2) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 C22 117.8(2) . . ?
C29 C23 N2 119.66(19) . . ?
C29 C23 C24 119.9(2) . . ?
C24 C23 N2 120.4(2) . . ?
C4 C5 C15 104.78(18) . . ?
C6 C5 C15 128.9(2) . . ?
C6 C5 C4 126.3(2) . . ?
C23 C29 C27 119.4(2) . . ?
O3 C15 N2 107.84(17) . . ?
O3 C15 C16 113.75(18) . . ?
O3 C15 C5 113.51(18) . . ?
N2 C15 C16 109.60(17) . . ?
N2 C15 C5 99.43(16) . . ?
C5 C15 C16 111.63(17) . . ?
C16 C22 C21 120.2(2) . . ?
C14 C8 C7 118.9(2) . . ?
C14 C8 C9 117.9(2) . . ?
C9 C8 C7 123.2(2) . . ?
N3 C4 C5 112.93(19) . . ?
N3 C4 C3 120.3(2) . . ?
C5 C4 C3 126.8(2) . . ?
O4 C7 C8 119.9(2) . . ?
O4 C7 C6 121.5(2) . . ?
C6 C7 C8 118.6(2) . . ?
C21 C19 C20 121.3(3) . . ?
C18 C19 C21 117.2(2) . . ?
C18 C19 C20 121.5(3) . . ?
C5 C6 C7 126.4(2) . . ?
C25 C24 C23 119.3(2) . . ?
C29 C27 C26 121.3(2) . . ?
C29 C27 C28 119.1(2) . . ?
C26 C27 C28 119.5(2) . . ?
C19 C21 C22 121.9(2) . . ?
C13 C11 C10 117.5(2) . . ?
C13 C11 C12 120.1(3) . . ?
C10 C11 C12 122.4(3) . . ?
C18 C17 C16 121.6(2) . . ?
C8 C14 C13 120.8(3) . . ?
C10 C9 C8 120.5(3) . . ?
C26 C25 C24 121.7(2) . . ?
C11 C13 C14 121.4(3) . . ?
C11 C10 C9 121.7(3) . . ?
O1 C3 C4 113.5(2) . . ?
O2 C3 O1 123.9(3) . . ?
O2 C3 C4 122.6(3) . . ?
C19 C18 C17 121.4(3) . . ?
C25 C26 C27 118.3(2) . . ?
N1 C28 C27 178.8(4) . . ?
C1 C2 O1 105.8(4) . . ?

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
O4 C7 C6 C5 -15.0(4) . . . . ?
N2 N3 C4 C5 0.6(3) . . . . ?
N2 N3 C4 C3 180.0(2) . . . . ?
N2 C23 C29 C27 180.0(2) . . . . ?
N2 C23 C24 C25 179.9(2) . . . . ?
N3 N2 C23 C29 2.1(3) . . . . ?
N3 N2 C23 C24 -175.8(2) . . . . ?
N3 N2 C15 O3 127.1(2) . . . . ?
N3 N2 C15 C16 -108.5(2) . . . . ?
N3 N2 C15 C5 8.6(2) . . . . ?
N3 C4 C3 O1 -6.5(4) . . . . ?
N3 C4 C3 O2 175.0(3) . . . . ?
C16 C22 C21 C19 1.1(4) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C23 N2 N3 C4 -173.2(2) . . . . ?
C23 N2 C15 O3 -67.0(3) . . . . ?
C23 N2 C15 C16 57.3(3) . . . . ?
C23 N2 C15 C5 174.4(2) . . . . ?
C23 C29 C27 C26 0.6(4) . . . . ?
C23 C29 C27 C28 -178.3(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C5 C4 C3 O1 172.8(3) . . . . ?
C5 C4 C3 O2 -5.7(5) . . . . ?
C29 C23 C24 C25 1.9(4) . . . . ?
C29 C27 C26 C25 0.9(4) . . . . ?
C15 N2 N3 C4 -6.2(3) . . . . ?
C15 N2 C23 C29 -163.0(2) . . . . ?
C15 N2 C23 C24 19.1(3) . . . . ?
C15 C16 C22 C21 -179.8(2) . . . . ?
C15 C16 C17 C18 178.7(3) . . . . ?
C15 C5 C4 N3 4.9(3) . . . . ?
C15 C5 C4 C3 -174.5(3) . . . . ?
C15 C5 C6 C7 -3.1(4) . . . . ?
C22 C16 C15 O3 -1.6(3) . . . . ?
C22 C16 C15 N2 -122.4(2) . . . . ?
C22 C16 C15 C5 128.5(2) . . . . ?
C22 C16 C17 C18 -1.2(4) . . . . ?
C8 C7 C6 C5 166.8(2) . . . . ?
C8 C14 C13 C11 0.2(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C4 C5 C15 O3 -121.7(2) . . . . ?
C4 C5 C15 N2 -7.4(2) . . . . ?
C4 C5 C15 C16 108.1(2) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
C7 C8 C14 C13 -178.2(2) . . . . ?
C7 C8 C9 C10 177.7(2) . . . . ?
C6 C5 C15 O3 59.2(3) . . . . ?
C6 C5 C15 N2 173.5(2) . . . . ?
C6 C5 C15 C16 -71.0(3) . . . . ?
C6 C5 C4 N3 -176.0(2) . . . . ?
C6 C5 C4 C3 4.7(4) . . . . ?
C24 C23 C29 C27 -2.0(4) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C21 C19 C18 C17 0.3(5) . . . . ?
C17 C16 C15 O3 178.5(2) . . . . ?
C17 C16 C15 N2 57.7(3) . . . . ?
C17 C16 C15 C5 -51.4(3) . . . . ?
C17 C16 C22 C21 0.1(4) . . . . ?
C14 C8 C7 O4 -8.7(4) . . . . ?
C14 C8 C7 C6 169.5(2) . . . . ?
C14 C8 C9 C10 -2.0(4) . . . . ?
C9 C8 C7 O4 171.6(3) . . . . ?
C9 C8 C7 C6 -10.2(4) . . . . ?
C9 C8 C14 C13 1.6(4) . . . . ?
C13 C11 C10 C9 1.1(4) . . . . ?
C10 C11 C13 C14 -1.6(4) . . . . ?
C3 O1 C2 C1 -96.0(5) . . . . ?
C18 C19 C21 C22 -1.3(4) . . . . ?
C12 C11 C13 C14 178.9(3) . . . . ?
C12 C11 C10 C9 -179.3(3) . . . . ?
C28 C27 C26 C25 179.8(3) . . . . ?
C20 C19 C21 C22 177.8(3) . . . . ?
C20 C19 C18 C17 -178.9(3) . . . . ?
C2 O1 C3 O2 8.0(6) . . . . ?
C2 O1 C3 C4 -170.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
