# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lq-zx-180704
_database_code_depnum_ccdc_archive 'CCDC 1943770'
loop_
_audit_author_name
_audit_author_address
'Xiang Zhang'
;Sichuan Industrial Institute of Antibiotics, Chengdu University
China
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N2 O3'
_chemical_formula_sum            'C25 H22 N2 O3'
_chemical_formula_weight         398.44
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0919(5)
_cell_length_b                   9.9836(5)
_cell_length_c                   11.7719(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.822(5)
_cell_angle_gamma                90
_cell_volume                     1063.02(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2764
_cell_measurement_temperature    296.6(3)
_cell_measurement_theta_max      72.8930
_cell_measurement_theta_min      4.8790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6415
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.916
_diffrn_reflns_theta_min         3.774
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  -7.00   1.00    1.48    --  -36.42 -19.00 150.00  101
  2  ω    -90.00  -2.00   1.00    1.48    --  -36.42 125.00 150.00   88
  3  ω   -104.00 -20.00   1.00    1.48    --  -36.42 -57.00 -90.00   84
  4  ω     20.00 104.00   1.00    1.48    --   36.42  57.00 -60.00   84
  5  ω    100.00 178.00   1.00    5.92    --  108.71 111.00-180.00   78
  6  ω     39.00 109.00   1.00    5.92    --  108.71 -94.00-180.00   70
  7  ω     91.00 177.00   1.00    5.92    --  108.71  45.00  90.00   86
  8  ω     40.00 126.00   1.00    5.92    --  108.71 -45.00 120.00   86
  9  ω     39.00 178.00   1.00    5.92    --  108.71   0.00-150.00  139
 10  ω     41.00 135.00   1.00    5.92    --  108.71 -77.00-120.00   94
 11  ω    -55.00  33.00   1.00    1.48    --  -36.42  38.00 -30.00   88
 12  ω     10.00 104.00   1.00    1.48    --   36.42  77.00  60.00   94
 13  ω     23.00  90.00   1.00    1.48    --   36.42-125.00  60.00   67
 14  ω     70.00 102.00   1.00    5.92    --  108.71  15.00  30.00   32
 15  ω     91.00 176.00   1.00    5.92    --  108.71  61.00 -90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1614292000
_diffrn_orient_matrix_UB_12      -0.0464816000
_diffrn_orient_matrix_UB_13      0.0263175000
_diffrn_orient_matrix_UB_21      0.0223890000
_diffrn_orient_matrix_UB_22      0.0106066000
_diffrn_orient_matrix_UB_23      -0.1276711000
_diffrn_orient_matrix_UB_31      0.0495260000
_diffrn_orient_matrix_UB_32      0.1467540000
_diffrn_orient_matrix_UB_33      0.0175693000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.525
_reflns_Friedel_fraction_full    0.621
_reflns_Friedel_fraction_max     0.578
_reflns_number_gt                3152
_reflns_number_total             3358
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.242
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1007 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_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     272
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.042
_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)+(0.1012P)²+0.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C18(H18), C2(H2), C3(H3), C22(H22), C19(H19), C5(H5),
 C20(H20), C4(H4), C21(H21)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6893(3) 0.6119(3) 0.8215(2) 0.0516(6) Uani 1 1 d . . . . .
O2 O 0.4082(3) 0.7254(3) 0.6286(2) 0.0645(7) Uani 1 1 d . . . . .
O3 O 0.3292(4) 0.7157(4) 0.7994(2) 0.0797(10) Uani 1 1 d . . . . .
C7 C 0.8398(3) 0.4267(3) 0.7636(2) 0.0404(6) Uani 1 1 d . . . . .
C6 C 0.9731(3) 0.4236(4) 0.8499(2) 0.0423(6) Uani 1 1 d . . . . .
C17 C 0.3003(3) 0.4435(4) 0.5691(2) 0.0426(6) Uani 1 1 d . . . . .
N2 N 0.5228(4) 0.1781(4) 0.8785(3) 0.0637(9) Uani 1 1 d . . . . .
C23 C 0.3936(4) 0.6655(4) 0.7131(2) 0.0451(7) Uani 1 1 d . . . . .
C12 C 0.4530(3) 0.5273(3) 0.7400(2) 0.0390(6) Uani 1 1 d . . . . .
N1 N 0.3359(4) 0.1028(4) 0.5637(3) 0.0639(8) Uani 1 1 d . . . . .
C8 C 0.7792(3) 0.3136(3) 0.7204(2) 0.0417(6) Uani 1 1 d . . . . .
H8 H 0.8210 0.2345 0.7504 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6518(3) 0.2979(3) 0.6293(2) 0.0426(7) Uani 1 1 d . . . . .
H9A H 0.6674 0.2175 0.5859 0.051 Uiso 1 1 calc R . . . .
H9B H 0.6516 0.3734 0.5774 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4166(3) 0.4262(3) 0.6685(2) 0.0383(6) Uani 1 1 d . . . . .
C13 C 0.5683(4) 0.5286(4) 0.8425(2) 0.0467(7) Uani 1 1 d . . . . .
H13A H 0.5242 0.5613 0.9088 0.056 Uiso 1 1 calc R . . . .
H13B H 0.6034 0.4381 0.8586 0.056 Uiso 1 1 calc R . . . .
C15 C 0.4028(4) 0.1865(4) 0.6091(3) 0.0473(7) Uani 1 1 d . . . . .
C16 C 0.5101(3) 0.2299(4) 0.7928(3) 0.0450(7) Uani 1 1 d . . . . .
C1 C 1.0655(4) 0.3127(4) 0.8610(3) 0.0546(8) Uani 1 1 d . . . . .
H1 H 1.0451 0.2388 0.8139 0.066 Uiso 1 1 calc R . . . .
C10 C 0.4944(3) 0.2886(3) 0.6758(2) 0.0406(6) Uani 1 1 d . . . . .
C14 C 0.7731(4) 0.5613(4) 0.7337(3) 0.0465(7) Uani 1 1 d . . . . .
H14A H 0.8513 0.6241 0.7216 0.056 Uiso 1 1 calc R . . . .
H14B H 0.7090 0.5541 0.6629 0.056 Uiso 1 1 calc R . . . .
C18 C 0.3311(4) 0.4188(4) 0.4582(2) 0.0510(8) Uani 1 1 d . . . . .
H18 H 0.4244 0.3892 0.4438 0.061 Uiso 1 1 calc R . . . .
C2 C 1.1887(4) 0.3108(5) 0.9421(4) 0.0644(10) Uani 1 1 d . . . . .
H2 H 1.2477 0.2346 0.9502 0.077 Uiso 1 1 calc R . . . .
C3 C 1.2231(4) 0.4197(6) 1.0093(3) 0.0703(12) Uani 1 1 d . . . . .
H3 H 1.3050 0.4181 1.0635 0.084 Uiso 1 1 calc R . . . .
C22 C 0.1603(4) 0.4859(5) 0.5896(3) 0.0668(12) Uani 1 1 d . . . . .
H22 H 0.1382 0.5006 0.6640 0.080 Uiso 1 1 calc R . . . .
C19 C 0.2216(5) 0.4386(5) 0.3686(3) 0.0694(11) Uani 1 1 d . . . . .
H19 H 0.2417 0.4217 0.2940 0.083 Uiso 1 1 calc R . . . .
C5 C 1.0097(4) 0.5332(5) 0.9187(3) 0.0593(9) Uani 1 1 d . . . . .
H5 H 0.9494 0.6086 0.9131 0.071 Uiso 1 1 calc R . . . .
C20 C 0.0835(5) 0.4830(6) 0.3897(4) 0.0849(16) Uani 1 1 d . . . . .
H20 H 0.0109 0.4971 0.3293 0.102 Uiso 1 1 calc R . . . .
C4 C 1.1358(5) 0.5317(6) 0.9963(4) 0.0740(12) Uani 1 1 d . . . . .
H4 H 1.1612 0.6076 1.0399 0.089 Uiso 1 1 calc R . . . .
C21 C 0.0536(4) 0.5061(7) 0.4989(5) 0.0877(17) Uani 1 1 d . . . . .
H21 H -0.0399 0.5358 0.5127 0.105 Uiso 1 1 calc R . . . .
C25 C 0.2116(11) 0.8965(8) 0.8791(6) 0.125(3) Uani 1 1 d . . . . .
H25A H 0.1158 0.8560 0.8780 0.187 Uiso 1 1 calc GR . . . .
H25B H 0.2013 0.9922 0.8765 0.187 Uiso 1 1 calc GR . . . .
H25C H 0.2711 0.8713 0.9478 0.187 Uiso 1 1 calc GR . . . .
C24 C 0.2786(10) 0.8538(7) 0.7860(5) 0.122(3) Uani 1 1 d . . . . .
H24A H 0.3622 0.9113 0.7758 0.146 Uiso 1 1 calc R . . . .
H24B H 0.2091 0.8609 0.7181 0.146 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.420(5) . ?
O1 C14 1.437(4) . ?
O2 C23 1.179(4) . ?
O3 C23 1.322(4) . ?
O3 C24 1.457(6) . ?
C7 C6 1.500(4) . ?
C7 C8 1.334(5) . ?
C7 C14 1.501(5) . ?
C6 C1 1.388(5) . ?
C6 C5 1.382(5) . ?
C17 C11 1.505(3) . ?
C17 C18 1.385(4) . ?
C17 C22 1.386(5) . ?
N2 C16 1.130(4) . ?
C23 C12 1.504(5) . ?
C12 C11 1.334(4) . ?
C12 C13 1.516(3) . ?
N1 C15 1.135(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.586(4) . ?
C11 C10 1.544(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C10 1.490(4) . ?
C16 C10 1.490(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.383(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(8) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.375(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
C13 O1 C14 113.3(2) . . ?
C23 O3 C24 115.8(4) . . ?
C6 C7 C14 117.2(3) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 C14 121.8(2) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 C1 118.0(3) . . ?
C18 C17 C11 121.3(3) . . ?
C18 C17 C22 119.7(3) . . ?
C22 C17 C11 119.0(3) . . ?
O2 C23 O3 123.5(3) . . ?
O2 C23 C12 125.1(3) . . ?
O3 C23 C12 111.3(3) . . ?
C23 C12 C13 111.4(3) . . ?
C11 C12 C23 120.0(2) . . ?
C11 C12 C13 128.0(3) . . ?
C7 C8 H8 115.9 . . ?
C7 C8 C9 128.2(3) . . ?
C9 C8 H8 115.9 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.6(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C17 C11 C10 115.3(3) . . ?
C12 C11 C17 120.9(3) . . ?
C12 C11 C10 123.7(2) . . ?
O1 C13 C12 110.6(3) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C15 C10 175.5(3) . . ?
N2 C16 C10 175.9(4) . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.7(4) . . ?
C2 C1 H1 119.6 . . ?
C11 C10 C9 110.7(2) . . ?
C15 C10 C9 109.5(2) . . ?
C15 C10 C11 110.6(2) . . ?
C15 C10 C16 102.4(3) . . ?
C16 C10 C9 109.7(2) . . ?
C16 C10 C11 113.7(2) . . ?
O1 C14 C7 112.2(3) . . ?
O1 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C7 C14 H14A 109.2 . . ?
C7 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C17 C22 H22 120.2 . . ?
C21 C22 C17 119.7(4) . . ?
C21 C22 H22 120.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
O3 C24 H24A 109.3 . . ?
O3 C24 H24B 109.3 . . ?
C25 C24 O3 111.6(6) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# 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_lq-zx-0727
_database_code_depnum_ccdc_archive 'CCDC 1943771'
loop_
_audit_author_name
_audit_author_address
'Xiang Zhang'
;Sichuan Industrial Institute of Antibiotics, Chengdu University
China
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2018-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N2 O3'
_chemical_formula_sum            'C25 H22 N2 O3'
_chemical_formula_weight         398.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   9.6576(5)
_cell_length_b                   13.2796(9)
_cell_length_c                   17.3578(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.745(5)
_cell_angle_gamma                90
_cell_volume                     2194.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    295.4(4)
_cell_measurement_theta_max      72.3720
_cell_measurement_theta_min      4.1830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.063
_diffrn_reflns_theta_min         4.215
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.4(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    2.16    --  -36.42 -57.00 -60.00   84
  2  ω   -104.00 -20.00   1.00    2.16    --  -36.42 -57.00   0.00   84
  3  ω    -33.00  55.00   1.00    2.16    --   36.42 -38.00  30.00   88
  4  ω    -31.00  53.00   1.00    2.16    --   36.42 -57.00 -90.00   84
  5  ω    -31.00  53.00   1.00    2.16    --   36.42 -57.00 150.00   84
  6  ω      1.00  75.00   1.00    2.16    --   36.42 -99.00-120.00   74
  7  ω     39.00 109.00   1.00    8.65    --  108.71 -94.00-150.00   70
  8  ω     70.00 178.00   1.00    8.65    --  108.71  15.00-180.00  108
  9  ω     91.00 177.00   1.00    8.65    --  108.71  45.00-120.00   86
 10  ω     82.00 176.00   1.00    8.65    --  108.71  77.00   0.00   94
 11  ω     39.00 109.00   1.00    8.65    --  108.71 -94.00 120.00   70
 12  ω     39.00 109.00   1.00    8.65    --  108.71 -94.00-120.00   70
 13  ω     42.00 127.00   1.00    8.65    --  108.71 -61.00-120.00   85
 14  ω     39.00 115.00   1.00    8.65    --  108.71-111.00  90.00   76
 15  ω   -104.00 -20.00   1.00    2.16    --  -36.42 -57.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0691408000
_diffrn_orient_matrix_UB_12      -0.0548264000
_diffrn_orient_matrix_UB_13      -0.0619522000
_diffrn_orient_matrix_UB_21      -0.0490574000
_diffrn_orient_matrix_UB_22      0.0843871000
_diffrn_orient_matrix_UB_23      -0.0591563000
_diffrn_orient_matrix_UB_31      0.1377925000
_diffrn_orient_matrix_UB_32      0.0577319000
_diffrn_orient_matrix_UB_33      0.0278571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3173
_reflns_number_total             4284
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.181
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0608
_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)+(0.1044P)²+0.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C15(H15A,H15B), C14(H14A,H14B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C6(H6), C18(H18), C21(H21), C20(H20), C19(H19), C9(H9), C13(H13),
 C10(H10), C12(H12), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.93814(14) 0.59006(14) 0.42185(10) 0.0913(5) Uani 1 1 d . . . . .
O1 O 0.7528(2) 0.86144(16) 0.50724(12) 0.1099(6) Uani 1 1 d . . . . .
C17 C 0.49455(17) 0.70677(14) 0.36550(10) 0.0624(4) Uani 1 1 d . . . . .
C16 C 0.63284(18) 0.75825(14) 0.37439(11) 0.0647(4) Uani 1 1 d . . . . .
C22 C 0.40463(19) 0.72437(16) 0.41774(12) 0.0726(5) Uani 1 1 d . . . . .
H22 H 0.4313 0.7676 0.4598 0.087 Uiso 1 1 calc R . . . .
C23 C 0.6424(2) 0.83864(17) 0.32849(13) 0.0789(6) Uani 1 1 d . . . . .
C6 C 0.6661(2) 0.53865(16) 0.45201(11) 0.0734(5) Uani 1 1 d . . . . .
H6 H 0.5744 0.5208 0.4557 0.088 Uiso 1 1 calc R . . . .
C5 C 0.7162(2) 0.63781(17) 0.48738(11) 0.0747(5) Uani 1 1 d . . . . .
H5A H 0.7967 0.6257 0.5279 0.090 Uiso 1 1 calc R . . . .
H5B H 0.6425 0.6663 0.5123 0.090 Uiso 1 1 calc R . . . .
C4 C 0.75822(19) 0.71691(16) 0.42983(12) 0.0709(5) Uani 1 1 d . . . . .
O2 O 0.9634(2) 0.8030(2) 0.49626(15) 0.1429(9) Uani 1 1 d . . . . .
C18 C 0.4536(2) 0.64192(18) 0.30345(12) 0.0781(6) Uani 1 1 d . . . . .
H18 H 0.5128 0.6302 0.2674 0.094 Uiso 1 1 calc R . . . .
C7 C 0.7375(2) 0.47321(17) 0.41599(12) 0.0750(5) Uani 1 1 d . . . . .
C21 C 0.2743(2) 0.67762(19) 0.40776(14) 0.0842(6) Uani 1 1 d . . . . .
H21 H 0.2130 0.6909 0.4424 0.101 Uiso 1 1 calc R . . . .
C8 C 0.6753(3) 0.37601(18) 0.38482(13) 0.0835(6) Uani 1 1 d . . . . .
C15 C 0.8569(2) 0.6659(2) 0.37950(14) 0.0849(6) Uani 1 1 d . . . . .
H15A H 0.8011 0.6369 0.3331 0.102 Uiso 1 1 calc R . . . .
H15B H 0.9186 0.7162 0.3629 0.102 Uiso 1 1 calc R . . . .
C25 C 0.7666(3) 0.89822(19) 0.32878(16) 0.0938(7) Uani 1 1 d . . . . .
N2 N 0.8619(3) 0.9478(2) 0.32774(18) 0.1268(9) Uani 1 1 d . . . . .
C14 C 0.8857(2) 0.4916(2) 0.40353(16) 0.0943(7) Uani 1 1 d . . . . .
H14A H 0.9468 0.4439 0.4351 0.113 Uiso 1 1 calc R . . . .
H14B H 0.8908 0.4779 0.3492 0.113 Uiso 1 1 calc R . . . .
C3 C 0.8389(3) 0.7986(2) 0.48094(16) 0.0948(7) Uani 1 1 d . . . . .
C20 C 0.2358(2) 0.6125(2) 0.34744(15) 0.0890(7) Uani 1 1 d . . . . .
H20 H 0.1493 0.5801 0.3417 0.107 Uiso 1 1 calc R . . . .
C19 C 0.3246(2) 0.5945(2) 0.29521(15) 0.0904(7) Uani 1 1 d . . . . .
H19 H 0.2978 0.5502 0.2539 0.109 Uiso 1 1 calc R . . . .
C9 C 0.5327(3) 0.3657(2) 0.35653(17) 0.0991(7) Uani 1 1 d . . . . .
H9 H 0.4740 0.4212 0.3566 0.119 Uiso 1 1 calc R . . . .
C24 C 0.5205(3) 0.8741(2) 0.27673(18) 0.1024(8) Uani 1 1 d . . . . .
C13 C 0.7586(4) 0.2913(2) 0.38263(17) 0.1049(8) Uani 1 1 d . . . . .
H13 H 0.8548 0.2957 0.4002 0.126 Uiso 1 1 calc R . . . .
N1 N 0.4248(3) 0.9030(3) 0.2360(2) 0.1533(13) Uani 1 1 d . . . . .
C10 C 0.4762(4) 0.2747(3) 0.3283(2) 0.1223(10) Uani 1 1 d . . . . .
H10 H 0.3803 0.2700 0.3094 0.147 Uiso 1 1 calc R . . . .
C12 C 0.7006(5) 0.2006(2) 0.3549(2) 0.1297(12) Uani 1 1 d . . . . .
H12 H 0.7580 0.1444 0.3545 0.156 Uiso 1 1 calc R . . . .
C11 C 0.5585(5) 0.1926(3) 0.3277(2) 0.1342(12) Uani 1 1 d . . . . .
H11 H 0.5198 0.1313 0.3091 0.161 Uiso 1 1 calc R . . . .
C2 C 0.8175(5) 0.9414(4) 0.5594(3) 0.1675(18) Uani 1 1 d . . . . .
H2A H 0.8523 0.9132 0.6106 0.201 Uiso 1 1 calc R . . . .
H2B H 0.8968 0.9693 0.5390 0.201 Uiso 1 1 calc R . . . .
C1 C 0.7247(6) 1.0160(3) 0.5666(4) 0.201(3) Uani 1 1 d . . . . .
H1A H 0.6974 1.0487 0.5170 0.302 Uiso 1 1 calc GR . . . .
H1B H 0.7677 1.0642 0.6044 0.302 Uiso 1 1 calc GR . . . .
H1C H 0.6432 0.9880 0.5834 0.302 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 1.405(3) . ?
O3 C14 1.418(3) . ?
O1 C3 1.313(3) . ?
O1 C2 1.466(4) . ?
C17 C16 1.485(2) . ?
C17 C22 1.378(3) . ?
C17 C18 1.383(3) . ?
C16 C23 1.344(3) . ?
C16 C4 1.516(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.388(3) . ?
C23 C25 1.436(3) . ?
C23 C24 1.434(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.498(3) . ?
C6 C7 1.329(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.550(3) . ?
C4 C15 1.553(3) . ?
C4 C3 1.529(3) . ?
O2 C3 1.188(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C7 C8 1.486(3) . ?
C7 C14 1.504(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.361(3) . ?
C8 C9 1.389(4) . ?
C8 C13 1.387(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C25 N2 1.135(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.370(3) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C24 N1 1.132(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.356(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O3 C14 113.37(18) . . ?
C3 O1 C2 116.5(3) . . ?
C22 C17 C16 120.64(18) . . ?
C22 C17 C18 119.27(18) . . ?
C18 C17 C16 120.08(16) . . ?
C17 C16 C4 120.45(16) . . ?
C23 C16 C17 117.05(17) . . ?
C23 C16 C4 122.41(18) . . ?
C17 C22 H22 120.0 . . ?
C17 C22 C21 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C16 C23 C25 125.2(2) . . ?
C16 C23 C24 120.03(19) . . ?
C24 C23 C25 114.7(2) . . ?
C5 C6 H6 116.2 . . ?
C7 C6 H6 116.2 . . ?
C7 C6 C5 127.6(2) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C6 C5 C4 115.66(16) . . ?
H5A C5 H5B 107.4 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C16 C4 C5 112.73(15) . . ?
C16 C4 C15 107.53(16) . . ?
C16 C4 C3 112.67(18) . . ?
C5 C4 C15 108.62(17) . . ?
C3 C4 C5 105.66(18) . . ?
C3 C4 C15 109.55(18) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 C14 122.9(2) . . ?
C8 C7 C14 115.11(19) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C9 C8 C7 122.0(2) . . ?
C13 C8 C7 121.0(2) . . ?
C13 C8 C9 117.1(3) . . ?
O3 C15 C4 111.09(18) . . ?
O3 C15 H15A 109.4 . . ?
O3 C15 H15B 109.4 . . ?
C4 C15 H15A 109.4 . . ?
C4 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C25 C23 177.7(3) . . ?
O3 C14 C7 115.48(18) . . ?
O3 C14 H14A 108.4 . . ?
O3 C14 H14B 108.4 . . ?
C7 C14 H14A 108.4 . . ?
C7 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
O1 C3 C4 111.23(19) . . ?
O2 C3 O1 124.5(3) . . ?
O2 C3 C4 124.2(3) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
N1 C24 C23 179.3(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 O1 111.5(4) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_ljl-zx-0719-150k
_database_code_depnum_ccdc_archive 'CCDC 1943772'
loop_
_audit_author_name
_audit_author_address
'Xiang Zhang'
;Sichuan Industrial Institute of Antibiotics, Chengdu University
China
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N2 O3'
_chemical_formula_sum            'C25 H22 N2 O3'
_chemical_formula_weight         398.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.8691(9)
_cell_length_b                   9.8641(8)
_cell_length_c                   13.1840(9)
_cell_angle_alpha                87.285(6)
_cell_angle_beta                 85.531(8)
_cell_angle_gamma                74.852(9)
_cell_volume                     984.42(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    225(100)
_cell_measurement_theta_max      71.6710
_cell_measurement_theta_min      4.6310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62449
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.358
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      225(100)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.00    --  -36.42  77.00  60.00   94
  2  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00 -60.00   84
  3  ω   -108.00  -7.00   1.00    1.00    --  -36.42 -19.00 120.00  101
  4  ω    -53.00  31.00   1.00    1.00    --  -36.42  57.00 -60.00   84
  5  ω      1.00  75.00   1.00    1.00    --   36.42 -99.00 150.00   74
  6  ω    -31.00  53.00   1.00    1.00    --   36.42 -57.00-180.00   84
  7  ω     23.00  90.00   1.00    1.00    --   36.42-125.00  30.00   67
  8  ω     30.00  96.00   1.00    1.00    --   36.42-136.00 141.00   66
  9  ω     36.00 113.00   1.00    3.06    --  106.21-111.00  30.00   77
 10  ω     38.00 124.00   1.00    3.06    --  106.21 -45.00  60.00   86
 11  ω     37.00 109.00   1.00    3.06    --  106.21 -94.00  90.00   72
 12  ω    100.00 176.00   1.00    3.06    --  106.21 111.00 -30.00   76
 13  ω     89.00 175.00   1.00    3.06    --  106.21  45.00 -30.00   86
 14  ω     89.00 175.00   1.00    3.06    --  106.21  45.00 150.00   86
 15  ω     36.00 113.00   1.00    3.06    --  106.21-111.00 -90.00   77
 16  ω     36.00 113.00   1.00    3.06    --  106.21-111.00-180.00   77
 17  ω     89.00 175.00   1.00    3.06    --  106.21  45.00  60.00   86
 18  ω     39.00 124.00   1.00    3.06    --  106.21 -61.00 -30.00   85
 19  ω     38.00 124.00   1.00    3.06    --  106.21 -45.00-180.00   86
 20  ω     89.00 175.00   1.00    3.06    --  106.21  45.00  90.00   86
 21  ω     39.00 124.00   1.00    3.06    --  106.21 -61.00-120.00   85
 22  ω     89.00 175.00   1.00    3.06    --  106.21  45.00  30.00   86
 23  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00 120.00   84
 24  ω   -104.00 -10.00   1.00    1.00    --  -36.42 -77.00  60.00   94
 25  ω     10.00 104.00   1.00    1.00    --   36.42  77.00 150.00   94
 26  ω     10.00 104.00   1.00    1.00    --   36.42  77.00  60.00   94
 27  ω     10.00 104.00   1.00    1.00    --   36.42  77.00 -30.00   94
 28  ω     10.00 104.00   1.00    1.00    --   36.42  77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0045949000
_diffrn_orient_matrix_UB_12      0.0222620000
_diffrn_orient_matrix_UB_13      -0.1165287000
_diffrn_orient_matrix_UB_21      -0.0950854000
_diffrn_orient_matrix_UB_22      0.1564867000
_diffrn_orient_matrix_UB_23      0.0129862000
_diffrn_orient_matrix_UB_31      0.1796242000
_diffrn_orient_matrix_UB_32      0.0348775000
_diffrn_orient_matrix_UB_33      0.0008357000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3208
_reflns_number_total             3791
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.715
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.040
_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)+(0.1564P)²+0.2886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H00I,H00C,H00E} of C00I, {H00A,H00B,H00H} of C00H, All
  C(H,H) groups
 At 1.5 times of:
  {H00U,H00V,H00W} of C00U
2. Others
 Sof(H00H)=Sof(H00C)=Sof(H00E)=Sof(O2A)=1-FVAR(1)
 Sof(H00A)=Sof(H00B)=Sof(H00I)=Sof(O2)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00D(H00D)
3.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00I(H00C,H00E), C00J(H00F,H00J), C00P(H00L,H00P)
3.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
3.d Idealised Me refined as rotating group:
 C00U(H00U,H00V,H00W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.6188(3) -0.01774(18) 0.09250(13) 0.0332(4) Uani 1 1 d . . . . .
N003 N 0.9226(3) 0.0715(2) 0.22833(17) 0.0331(5) Uani 1 1 d . . . . .
C005 C 0.7840(3) 0.1133(2) 0.26577(17) 0.0245(5) Uani 1 1 d . . . . .
C006 C 0.5249(3) 0.4188(2) 0.23665(16) 0.0233(5) Uani 1 1 d . . . . .
C007 C 0.4745(3) 0.2818(2) 0.25646(16) 0.0221(5) Uani 1 1 d . . . . .
C008 C 0.6790(3) 0.4203(2) 0.17710(16) 0.0246(5) Uani 1 1 d . . . . .
H008 H 0.7527 0.3362 0.1536 0.029 Uiso 1 1 calc R . . . .
C00A C 0.4361(3) 0.1950(2) 0.16579(16) 0.0227(5) Uani 1 1 d . . . . .
C00B C 0.5807(3) 0.1077(2) 0.09512(16) 0.0238(5) Uani 1 1 d . . . . .
C00C C 0.6047(3) 0.1605(2) 0.31683(17) 0.0231(5) Uani 1 1 d . . . . .
C00D C 0.3506(3) 0.1193(2) 0.25322(17) 0.0243(5) Uani 1 1 d . . . . .
H00D H 0.2623 0.0707 0.2377 0.029 Uiso 1 1 calc R . . . .
C00E C 0.2346(3) 0.2708(3) 0.41705(17) 0.0260(5) Uani 1 1 d . . . . .
C00F C 0.6344(3) 0.1975(3) 0.42049(18) 0.0285(5) Uani 1 1 d . . . . .
C00G C 0.4193(3) 0.5463(3) 0.27263(17) 0.0280(5) Uani 1 1 d . . . . .
H00G H 0.3169 0.5476 0.3133 0.034 Uiso 1 1 calc R . . . .
C00H C 0.1305(3) 0.3580(3) 0.24861(18) 0.0285(5) Uani 1 1 d . . . . .
H00A H 0.0218 0.3494 0.2852 0.034 Uiso 0.743(10) 1 calc R . P A 1
H00B H 0.1338 0.4555 0.2505 0.034 Uiso 0.743(10) 1 calc R . P A 1
H00H H 0.0156 0.3831 0.2778 0.034 Uiso 0.257(10) 1 calc R . P A 2
C00I C 0.2999(3) 0.2884(3) 0.09703(17) 0.0274(5) Uani 1 1 d . . . . .
H00I H 0.3277 0.3191 0.0316 0.033 Uiso 0.743(10) 1 calc R . P A 1
H00C H 0.3617 0.3279 0.0415 0.033 Uiso 0.257(10) 1 calc R . P A 2
H00E H 0.2344 0.2308 0.0679 0.033 Uiso 0.257(10) 1 calc R . P A 2
C00J C 0.5046(3) 0.0416(2) 0.31599(17) 0.0250(5) Uani 1 1 d . . . . .
H00F H 0.5764 -0.0418 0.2827 0.030 Uiso 1 1 calc R . . . .
H00J H 0.4645 0.0164 0.3840 0.030 Uiso 1 1 calc R . . . .
C00K C 0.2581(3) 0.3731(3) 0.47997(18) 0.0300(5) Uani 1 1 d . . . . .
H00K H 0.3172 0.4388 0.4540 0.036 Uiso 1 1 calc R . . . .
C00L C 0.2882(3) 0.2657(2) 0.30347(17) 0.0243(5) Uani 1 1 d . . . . .
C00M C 0.6161(4) 0.6714(3) 0.18740(19) 0.0324(6) Uani 1 1 d . . . . .
H00M H 0.6449 0.7556 0.1702 0.039 Uiso 1 1 calc R . . . .
C00N C 0.1436(3) 0.1751(3) 0.4577(2) 0.0334(6) Uani 1 1 d . . . . .
H00N H 0.1252 0.1072 0.4163 0.040 Uiso 1 1 calc R . . . .
C00O C 0.4647(4) 0.6704(3) 0.24860(19) 0.0330(6) Uani 1 1 d . . . . .
H00O H 0.3931 0.7544 0.2737 0.040 Uiso 1 1 calc R . . . .
C00P C 0.7877(3) 0.1253(3) -0.04352(19) 0.0319(6) Uani 1 1 d . . . . .
H00L H 0.7346 0.1062 -0.1035 0.038 Uiso 1 1 calc R . . . .
H00P H 0.8591 0.0372 -0.0168 0.038 Uiso 1 1 calc R . . . .
C00Q C 0.7237(3) 0.5456(3) 0.15235(18) 0.0300(5) Uani 1 1 d . . . . .
H00Q H 0.8263 0.5450 0.1121 0.036 Uiso 1 1 calc R . . . .
C00R C 0.1940(3) 0.3777(3) 0.58099(19) 0.0354(6) Uani 1 1 d . . . . .
H00R H 0.2109 0.4461 0.6224 0.042 Uiso 1 1 calc R . . . .
C00S C 0.1053(4) 0.2817(3) 0.62060(19) 0.0386(6) Uani 1 1 d . . . . .
H00S H 0.0627 0.2855 0.6885 0.046 Uiso 1 1 calc R . . . .
C00T C 0.0797(4) 0.1796(3) 0.5591(2) 0.0381(6) Uani 1 1 d . . . . .
H00T H 0.0201 0.1144 0.5855 0.046 Uiso 1 1 calc R . . . .
C00U C 0.8992(4) 0.2259(3) -0.0700(2) 0.0390(6) Uani 1 1 d . . . . .
H00U H 0.9900 0.1863 -0.1212 0.059 Uiso 1 1 calc GR . . . .
H00V H 0.9524 0.2427 -0.0103 0.059 Uiso 1 1 calc GR . . . .
H00W H 0.8268 0.3129 -0.0955 0.059 Uiso 1 1 calc GR . . . .
O1 O 0.6512(2) 0.19150(16) 0.03313(12) 0.0266(4) Uani 1 1 d . . . . .
O2 O 0.1289(3) 0.3217(3) 0.14487(16) 0.0270(10) Uani 0.743(10) 1 d . . P A 1
N3 N 0.6662(3) 0.2203(3) 0.49972(18) 0.0449(6) Uani 1 1 d . . . . .
O2A O 0.1790(13) 0.3999(10) 0.1505(7) 0.048(3) Uani 0.257(10) 1 d . . 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
O002 C00B 1.196(3) . ?
N003 C005 1.142(3) . ?
C005 C00C 1.483(3) . ?
C006 C007 1.511(3) . ?
C006 C008 1.395(3) . ?
C006 C00G 1.395(3) . ?
C007 C00A 1.594(3) . ?
C007 C00C 1.585(3) . ?
C007 C00L 1.590(3) . ?
C008 H008 0.9300 . ?
C008 C00Q 1.389(3) . ?
C00A C00B 1.518(3) . ?
C00A C00D 1.549(3) . ?
C00A C00I 1.541(3) . ?
C00B O1 1.328(3) . ?
C00C C00F 1.482(3) . ?
C00C C00J 1.576(3) . ?
C00D H00D 0.9800 . ?
C00D C00J 1.534(3) . ?
C00D C00L 1.560(3) . ?
C00E C00K 1.394(3) . ?
C00E C00L 1.523(3) . ?
C00E C00N 1.391(4) . ?
C00F N3 1.139(3) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.379(4) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00L 1.542(3) . ?
C00H O2 1.432(3) . ?
C00H O2A 1.394(9) . ?
C00I H00I 0.9300 . ?
C00I H00C 0.9700 . ?
C00I H00E 0.9700 . ?
C00I O2 1.404(3) . ?
C00I O2A 1.426(9) . ?
C00J H00F 0.9700 . ?
C00J H00J 0.9700 . ?
C00K H00K 0.9300 . ?
C00K C00R 1.386(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.388(4) . ?
C00M C00Q 1.384(4) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.390(4) . ?
C00O H00O 0.9300 . ?
C00P H00L 0.9700 . ?
C00P H00P 0.9700 . ?
C00P C00U 1.501(4) . ?
C00P O1 1.459(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.377(4) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.387(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9600 . ?
C00U H00V 0.9600 . ?
C00U H00W 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
N003 C005 C00C 177.2(2) . . ?
C008 C006 C007 119.5(2) . . ?
C008 C006 C00G 118.1(2) . . ?
C00G C006 C007 122.4(2) . . ?
C006 C007 C00A 121.47(18) . . ?
C006 C007 C00C 117.64(18) . . ?
C006 C007 C00L 125.70(19) . . ?
C00C C007 C00A 100.25(16) . . ?
C00C C007 C00L 101.10(17) . . ?
C00L C007 C00A 83.56(16) . . ?
C006 C008 H008 119.5 . . ?
C00Q C008 C006 120.9(2) . . ?
C00Q C008 H008 119.5 . . ?
C00B C00A C007 123.15(18) . . ?
C00B C00A C00D 118.77(18) . . ?
C00B C00A C00I 106.37(17) . . ?
C00D C00A C007 83.14(15) . . ?
C00I C00A C007 111.25(17) . . ?
C00I C00A C00D 112.95(18) . . ?
O002 C00B C00A 124.7(2) . . ?
O002 C00B O1 125.2(2) . . ?
O1 C00B C00A 109.92(18) . . ?
C005 C00C C007 114.01(18) . . ?
C005 C00C C00J 110.43(18) . . ?
C00F C00C C005 104.68(18) . . ?
C00F C00C C007 114.56(18) . . ?
C00F C00C C00J 113.57(19) . . ?
C00J C00C C007 99.85(17) . . ?
C00A C00D H00D 119.1 . . ?
C00A C00D C00L 86.09(16) . . ?
C00J C00D C00A 104.73(17) . . ?
C00J C00D H00D 119.1 . . ?
C00J C00D C00L 102.93(17) . . ?
C00L C00D H00D 119.1 . . ?
C00K C00E C00L 123.6(2) . . ?
C00N C00E C00K 118.5(2) . . ?
C00N C00E C00L 117.7(2) . . ?
N3 C00F C00C 176.1(3) . . ?
C006 C00G H00G 119.6 . . ?
C00O C00G C006 120.8(2) . . ?
C00O C00G H00G 119.6 . . ?
H00A C00H H00B 107.7 . . ?
C00L C00H H00A 108.9 . . ?
C00L C00H H00B 108.9 . . ?
C00L C00H H00H 123.7 . . ?
O2 C00H H00A 108.9 . . ?
O2 C00H H00B 108.9 . . ?
O2 C00H C00L 113.41(19) . . ?
O2A C00H H00H 123.7 . . ?
O2A C00H C00L 112.7(4) . . ?
C00A C00I H00I 124.0 . . ?
C00A C00I H00C 109.0 . . ?
C00A C00I H00E 109.0 . . ?
H00C C00I H00E 107.8 . . ?
O2 C00I C00A 112.0(2) . . ?
O2 C00I H00I 124.0 . . ?
O2A C00I C00A 112.7(4) . . ?
O2A C00I H00C 109.0 . . ?
O2A C00I H00E 109.0 . . ?
C00C C00J H00F 112.0 . . ?
C00C C00J H00J 112.0 . . ?
C00D C00J C00C 98.91(17) . . ?
C00D C00J H00F 112.0 . . ?
C00D C00J H00J 112.0 . . ?
H00F C00J H00J 109.7 . . ?
C00E C00K H00K 119.8 . . ?
C00R C00K C00E 120.4(2) . . ?
C00R C00K H00K 119.8 . . ?
C00D C00L C007 82.91(16) . . ?
C00E C00L C007 123.45(18) . . ?
C00E C00L C00D 118.42(19) . . ?
C00E C00L C00H 107.06(18) . . ?
C00H C00L C007 113.63(18) . . ?
C00H C00L C00D 109.49(18) . . ?
C00O C00M H00M 120.4 . . ?
C00Q C00M H00M 120.4 . . ?
C00Q C00M C00O 119.2(2) . . ?
C00E C00N H00N 119.5 . . ?
C00T C00N C00E 121.0(3) . . ?
C00T C00N H00N 119.5 . . ?
C00G C00O C00M 120.7(2) . . ?
C00G C00O H00O 119.7 . . ?
C00M C00O H00O 119.7 . . ?
H00L C00P H00P 108.6 . . ?
C00U C00P H00L 110.3 . . ?
C00U C00P H00P 110.3 . . ?
O1 C00P H00L 110.3 . . ?
O1 C00P H00P 110.3 . . ?
O1 C00P C00U 107.0(2) . . ?
C008 C00Q H00Q 119.9 . . ?
C00M C00Q C008 120.2(2) . . ?
C00M C00Q H00Q 119.9 . . ?
C00K C00R H00R 119.7 . . ?
C00S C00R C00K 120.6(3) . . ?
C00S C00R H00R 119.7 . . ?
C00R C00S H00S 120.1 . . ?
C00R C00S C00T 119.9(2) . . ?
C00T C00S H00S 120.1 . . ?
C00N C00T H00T 120.2 . . ?
C00S C00T C00N 119.6(3) . . ?
C00S C00T H00T 120.2 . . ?
C00P C00U H00U 109.5 . . ?
C00P C00U H00V 109.5 . . ?
C00P C00U H00W 109.5 . . ?
H00U C00U H00V 109.5 . . ?
H00U C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C00B O1 C00P 117.44(18) . . ?
C00I O2 C00H 111.2(2) . . ?
C00H O2A C00I 112.2(6) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-07-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.873
_oxdiff_exptl_absorpt_empirical_full_min 0.697
