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

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

data_lbx-20181204
_database_code_depnum_ccdc_archive 'CCDC 1904663'
loop_
_audit_author_name
_audit_author_address
'Bingxian Liu'
;Henan Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 N3 O2'
_chemical_formula_sum            'C21 H19 N3 O2'
_chemical_formula_weight         345.39
_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                   10.7994(2)
_cell_length_b                   7.81190(10)
_cell_length_c                   19.9950(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.7930(10)
_cell_angle_gamma                90
_cell_volume                     1678.24(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.1660
_cell_measurement_theta_min      4.1310
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87354
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.329
_diffrn_reflns_theta_min         4.445
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  32.00   1.00    1.00    --  -35.37  57.00 -90.00   84
  2  ω      1.00  74.00   1.00    1.00    --   35.37 -99.00 -90.00   73
  3  ω    -32.00  52.00   1.00    1.00    --   35.37 -57.00  30.00   84
  4  ω     23.00  89.00   1.00    1.00    --   35.37-125.00-180.00   66
  5  ω     19.00 103.00   1.00    1.00    --   35.37  57.00   0.00   84
  6  ω     89.00 175.00   1.00    1.00    --  106.50  45.00 -90.00   86
  7  ω     37.00 112.00   1.00    1.00    --  106.50-111.00 150.00   75
  8  ω     80.00 174.00   1.00    1.00    --  106.50  77.00-150.00   94
  9  ω    100.00 176.00   1.00    1.00    --  106.50 111.00-180.00   76
 10  ω     37.00 109.00   1.00    1.00    --  106.50 -95.00   0.00   72
 11  ω     37.00 112.00   1.00    1.00    --  106.50-111.00 -90.00   75
 12  ω     37.00 128.00   1.00    1.00    --  106.50 -30.00-180.00   91
 13  ω     39.00 133.00   1.00    1.00    --  106.50 -77.00  90.00   94
 14  ω    100.00 176.00   1.00    1.00    --  106.50 111.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, 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      0.1004169000
_diffrn_orient_matrix_UB_12      0.1300946000
_diffrn_orient_matrix_UB_13      0.0267601000
_diffrn_orient_matrix_UB_21      0.0953153000
_diffrn_orient_matrix_UB_22      -0.1463108000
_diffrn_orient_matrix_UB_23      0.0117751000
_diffrn_orient_matrix_UB_31      0.0374754000
_diffrn_orient_matrix_UB_32      0.0245280000
_diffrn_orient_matrix_UB_33      -0.0716422000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2893
_reflns_number_total             3210
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.052
_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)+(0.0569P)²+0.8073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1159
_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 Ternary CH refined with riding coordinates:
 C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C8(H8), C5(H5), C7(H7), C6(H6), C14(H14), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36838(11) 0.30148(16) 0.50710(6) 0.0204(3) Uani 1 1 d . . . . .
O25 O 0.19336(11) 0.63689(19) 0.68848(6) 0.0411(3) Uani 1 1 d . . . . .
N11 N 0.16267(12) 0.27053(18) 0.53125(6) 0.0268(3) Uani 1 1 d . . . . .
O24 O 0.63257(13) 0.6283(2) 0.85635(6) 0.0488(4) Uani 1 1 d . . . . .
N15 N 0.21141(12) 0.33139(19) 0.41970(7) 0.0287(3) Uani 1 1 d . . . . .
C2 C 0.42508(13) 0.36746(18) 0.56844(7) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.46037(13) 0.22798(19) 0.47221(7) 0.0209(3) Uani 1 1 d . . . . .
C16 C 0.35328(13) 0.45917(19) 0.61426(7) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.278851 0.506967 0.595537 0.026 Uiso 1 1 calc R . . . .
C4 C 0.57498(14) 0.25059(19) 0.51141(7) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.24053(13) 0.30126(19) 0.48505(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.55049(13) 0.3404(2) 0.57051(7) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.609811 0.374949 0.604806 0.027 Uiso 1 1 calc R . . . .
C8 C 0.45118(15) 0.1353(2) 0.41225(7) 0.0261(3) Uani 1 1 d . . . . .
H8 H 0.374954 0.118670 0.387041 0.031 Uiso 1 1 calc R . . . .
C17 C 0.38123(14) 0.4834(2) 0.68039(8) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.68351(14) 0.1814(2) 0.49016(8) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.759732 0.195359 0.515674 0.032 Uiso 1 1 calc R . . . .
C7 C 0.55988(16) 0.0693(2) 0.39190(8) 0.0282(4) Uani 1 1 d . . . . .
H7 H 0.556714 0.008595 0.351758 0.034 Uiso 1 1 calc R . . . .
C18 C 0.29249(15) 0.5878(2) 0.71594(8) 0.0278(3) Uani 1 1 d . . . . .
C23 C 0.49367(14) 0.4083(2) 0.72106(7) 0.0259(3) Uani 1 1 d . . . . .
H23A H 0.527372 0.317783 0.695068 0.031 Uiso 1 1 calc R . . . .
H23B H 0.467108 0.356889 0.761399 0.031 Uiso 1 1 calc R . . . .
C6 C 0.67502(15) 0.0915(2) 0.43016(8) 0.0300(4) Uani 1 1 d . . . . .
H6 H 0.746496 0.045194 0.415050 0.036 Uiso 1 1 calc R . . . .
C22 C 0.59859(14) 0.5388(2) 0.74182(8) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.601253 0.620717 0.704878 0.034 Uiso 1 1 calc R . . . .
C14 C 0.08984(16) 0.3262(2) 0.39930(8) 0.0331(4) Uani 1 1 d . . . . .
H14 H 0.064647 0.345060 0.354040 0.040 Uiso 1 1 calc R . . . .
C12 C 0.04161(15) 0.2676(2) 0.50844(9) 0.0331(4) Uani 1 1 d . . . . .
H12 H -0.016643 0.246791 0.538689 0.040 Uiso 1 1 calc R . . . .
C19 C 0.33012(16) 0.6331(2) 0.78856(8) 0.0346(4) Uani 1 1 d . . . . .
H19A H 0.343322 0.528541 0.814462 0.042 Uiso 1 1 calc R . . . .
H19B H 0.262842 0.695646 0.806094 0.042 Uiso 1 1 calc R . . . .
C13 C 0.00031(15) 0.2945(2) 0.44165(9) 0.0351(4) Uani 1 1 d . . . . .
H13 H -0.083821 0.291174 0.426214 0.042 Uiso 1 1 calc R . . . .
C26 C 0.72627(16) 0.4534(3) 0.75337(9) 0.0353(4) Uani 1 1 d . . . . .
H26A H 0.723984 0.364772 0.786461 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.787531 0.537248 0.768941 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.747525 0.404703 0.711957 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.56643(16) 0.6377(2) 0.80334(8) 0.0345(4) Uani 1 1 d . . . . .
C20 C 0.44912(18) 0.7419(2) 0.79760(9) 0.0395(4) Uani 1 1 d . . . . .
H20A H 0.449804 0.818943 0.759588 0.047 Uiso 1 1 calc R . . . .
H20B H 0.447702 0.811255 0.837760 0.047 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
N1 C2 1.4119(18) . ?
N1 C9 1.3940(18) . ?
N1 C10 1.4064(18) . ?
O25 C18 1.2148(19) . ?
N11 C10 1.332(2) . ?
N11 C12 1.341(2) . ?
O24 C21 1.219(2) . ?
N15 C10 1.334(2) . ?
N15 C14 1.335(2) . ?
C2 C16 1.448(2) . ?
C2 C3 1.367(2) . ?
C9 C4 1.408(2) . ?
C9 C8 1.395(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.340(2) . ?
C4 C3 1.422(2) . ?
C4 C5 1.395(2) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.380(2) . ?
C17 C18 1.492(2) . ?
C17 C23 1.510(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.403(2) . ?
C18 C19 1.510(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.549(2) . ?
C6 H6 0.9300 . ?
C22 H22 0.9800 . ?
C22 C26 1.528(2) . ?
C22 C21 1.522(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.536(3) . ?
C13 H13 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C21 C20 1.501(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 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
C9 N1 C2 108.46(12) . . ?
C9 N1 C10 124.71(12) . . ?
C10 N1 C2 126.78(12) . . ?
C10 N11 C12 115.42(13) . . ?
C10 N15 C14 114.91(14) . . ?
N1 C2 C16 121.15(13) . . ?
C3 C2 N1 108.13(13) . . ?
C3 C2 C16 130.49(14) . . ?
N1 C9 C4 107.50(13) . . ?
N1 C9 C8 130.63(14) . . ?
C8 C9 C4 121.72(14) . . ?
C2 C16 H16 116.1 . . ?
C17 C16 C2 127.78(14) . . ?
C17 C16 H16 116.1 . . ?
C9 C4 C3 107.33(13) . . ?
C5 C4 C9 120.02(14) . . ?
C5 C4 C3 132.58(14) . . ?
N11 C10 N1 116.83(13) . . ?
N11 C10 N15 127.46(14) . . ?
N15 C10 N1 115.71(13) . . ?
C2 C3 C4 108.54(13) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
C9 C8 H8 121.4 . . ?
C7 C8 C9 117.27(15) . . ?
C7 C8 H8 121.4 . . ?
C16 C17 C18 117.12(14) . . ?
C16 C17 C23 124.43(14) . . ?
C18 C17 C23 118.42(13) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.42(15) . . ?
C6 C5 H5 120.8 . . ?
C8 C7 H7 119.1 . . ?
C8 C7 C6 121.76(14) . . ?
C6 C7 H7 119.1 . . ?
O25 C18 C17 122.43(14) . . ?
O25 C18 C19 120.00(15) . . ?
C17 C18 C19 117.57(14) . . ?
C17 C23 H23A 108.6 . . ?
C17 C23 H23B 108.6 . . ?
C17 C23 C22 114.54(14) . . ?
H23A C23 H23B 107.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C5 C6 C7 120.81(14) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C23 C22 H22 107.7 . . ?
C26 C22 C23 112.21(15) . . ?
C26 C22 H22 107.7 . . ?
C21 C22 C23 109.27(13) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C26 112.04(14) . . ?
N15 C14 H14 118.3 . . ?
N15 C14 C13 123.35(15) . . ?
C13 C14 H14 118.3 . . ?
N11 C12 H12 118.8 . . ?
N11 C12 C13 122.36(15) . . ?
C13 C12 H12 118.8 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.56(14) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C14 C13 C12 116.49(15) . . ?
C14 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O24 C21 C22 120.70(17) . . ?
O24 C21 C20 121.02(16) . . ?
C20 C21 C22 118.25(14) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 C19 113.48(15) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?

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
N1 C2 C16 C17 157.94(15) . . . . ?
N1 C2 C3 C4 -2.21(17) . . . . ?
N1 C9 C4 C3 -0.42(16) . . . . ?
N1 C9 C4 C5 176.77(13) . . . . ?
N1 C9 C8 C7 -176.27(14) . . . . ?
O25 C18 C19 C20 -117.99(18) . . . . ?
N11 C12 C13 C14 -0.6(3) . . . . ?
O24 C21 C20 C19 -110.4(2) . . . . ?
N15 C14 C13 C12 0.2(3) . . . . ?
C2 N1 C9 C4 -0.92(16) . . . . ?
C2 N1 C9 C8 174.50(15) . . . . ?
C2 N1 C10 N11 -38.7(2) . . . . ?
C2 N1 C10 N15 141.61(15) . . . . ?
C2 C16 C17 C18 178.27(14) . . . . ?
C2 C16 C17 C23 -3.6(3) . . . . ?
C9 N1 C2 C16 177.03(13) . . . . ?
C9 N1 C2 C3 1.96(16) . . . . ?
C9 N1 C10 N11 138.26(15) . . . . ?
C9 N1 C10 N15 -41.5(2) . . . . ?
C9 C4 C3 C2 1.64(17) . . . . ?
C9 C4 C5 C6 0.1(2) . . . . ?
C9 C8 C7 C6 1.0(2) . . . . ?
C16 C2 C3 C4 -176.66(15) . . . . ?
C16 C17 C18 O25 6.5(2) . . . . ?
C16 C17 C18 C19 -173.12(15) . . . . ?
C16 C17 C23 C22 106.13(18) . . . . ?
C4 C9 C8 C7 -1.4(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C10 N1 C2 C16 -5.6(2) . . . . ?
C10 N1 C2 C3 179.30(14) . . . . ?
C10 N1 C9 C4 -178.33(13) . . . . ?
C10 N1 C9 C8 -2.9(2) . . . . ?
C10 N11 C12 C13 0.1(3) . . . . ?
C10 N15 C14 C13 0.7(3) . . . . ?
C3 C2 C16 C17 -28.2(3) . . . . ?
C3 C4 C5 C6 176.46(16) . . . . ?
C8 C9 C4 C3 -176.33(14) . . . . ?
C8 C9 C4 C5 0.9(2) . . . . ?
C8 C7 C6 C5 -0.1(2) . . . . ?
C17 C18 C19 C20 61.6(2) . . . . ?
C17 C23 C22 C26 -154.19(14) . . . . ?
C17 C23 C22 C21 80.91(17) . . . . ?
C5 C4 C3 C2 -175.05(16) . . . . ?
C18 C17 C23 C22 -75.72(18) . . . . ?
C18 C19 C20 C21 -85.72(19) . . . . ?
C23 C17 C18 O25 -171.79(16) . . . . ?
C23 C17 C18 C19 8.6(2) . . . . ?
C23 C22 C21 O24 117.38(18) . . . . ?
C23 C22 C21 C20 -60.6(2) . . . . ?
C22 C21 C20 C19 67.6(2) . . . . ?
C14 N15 C10 N1 178.29(14) . . . . ?
C14 N15 C10 N11 -1.4(2) . . . . ?
C12 N11 C10 N1 -178.66(14) . . . . ?
C12 N11 C10 N15 1.0(2) . . . . ?
C26 C22 C21 O24 -7.6(2) . . . . ?
C26 C22 C21 C20 174.43(16) . . . . ?

_olex2_date_sample_data_collection 2018-12-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_liubx-20190321
_database_code_depnum_ccdc_archive 'CCDC 1904664'
loop_
_audit_author_name
_audit_author_address
'Bingxian Liu'
;Henan Normal University
China
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N3 O2'
_chemical_formula_sum            'C25 H25 N3 O2'
_chemical_formula_weight         399.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6797(3)
_cell_length_b                   9.9588(4)
_cell_length_c                   23.9097(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.219(4)
_cell_angle_gamma                90
_cell_volume                     2045.51(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2620
_cell_measurement_theta_min      3.9790
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16122
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.652
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  12.00   1.00    3.35    --  -11.93 -49.00  35.00   94
  2  ω     33.00  61.00   1.00    3.35    --  -11.93  49.00-176.00   28
  3  ω    -20.00  16.00   1.00    3.35    --   10.99 -99.00-150.00   36
  4  ω     22.00  49.00   1.00    3.35    --   10.99 -99.00-150.00   27
  5  ω    -20.00   7.00   1.00    3.35    --  -11.93 -99.00 150.00   27
  6  ω    -67.00  -6.00   1.00    3.35    --  -11.93 -38.00 -90.00   61
  7  ω    -15.00  16.00   1.00    3.35    --  -11.93 -99.00 -30.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0018924000
_diffrn_orient_matrix_UB_12      0.0142028000
_diffrn_orient_matrix_UB_13      0.0291615000
_diffrn_orient_matrix_UB_21      0.0675950000
_diffrn_orient_matrix_UB_22      -0.0402834000
_diffrn_orient_matrix_UB_23      0.0063781000
_diffrn_orient_matrix_UB_31      0.0473152000
_diffrn_orient_matrix_UB_32      0.0570208000
_diffrn_orient_matrix_UB_33      -0.0027783000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3849
_reflns_number_total             4979
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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         0.418
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.050
_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         4979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+0.6777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1402
_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 Ternary CH refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00P(H00E,H00M), C00R(H00P,H00R), C00S(H00S,H00T), C00U(H00X,
 H00Y)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K),
 C00N(H00N), C00O(H00O), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00T(H00U,H00V,H00W)
;
_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 1.07973(13) 0.13035(11) 0.76300(5) 0.0334(3) Uani 1 1 d . . . . .
O002 O 0.73310(15) 0.00453(11) 0.67751(5) 0.0361(3) Uani 1 1 d . . . . .
N003 N 0.44895(14) 0.36083(12) 0.55407(5) 0.0219(3) Uani 1 1 d . . . . .
N004 N 0.38101(15) 0.58852(13) 0.55112(6) 0.0263(3) Uani 1 1 d . . . . .
N005 N 0.61436(16) 0.51171(14) 0.60644(6) 0.0297(3) Uani 1 1 d . . . . .
C006 C 0.30577(16) 0.31111(15) 0.52659(6) 0.0222(3) Uani 1 1 d . . . . .
C007 C 0.48312(17) 0.49401(15) 0.57105(6) 0.0220(3) Uani 1 1 d . . . . .
C008 C 0.80215(17) 0.19313(15) 0.62559(6) 0.0231(3) Uani 1 1 d . . . . .
C009 C 0.31924(17) 0.17036(16) 0.52410(6) 0.0253(3) Uani 1 1 d . . . . .
C00A C 0.55042(17) 0.25058(15) 0.56710(6) 0.0230(3) Uani 1 1 d . . . . .
C00B C 0.72591(17) 0.12578(15) 0.67104(6) 0.0243(3) Uani 1 1 d . . . . .
C00C C 0.17049(17) 0.37702(17) 0.50213(6) 0.0262(3) Uani 1 1 d . . . . .
H00C H 0.160111 0.469662 0.504769 0.031 Uiso 1 1 calc R . . . .
C00D C 0.47265(18) 0.13547(16) 0.55047(6) 0.0264(3) Uani 1 1 d . . . . .
H00D H 0.512353 0.048866 0.555391 0.032 Uiso 1 1 calc R . . . .
C00E C 1.01613(17) 0.22858(15) 0.73988(6) 0.0243(3) Uani 1 1 d . . . . .
C00F C 0.64953(17) 0.21930(16) 0.70901(7) 0.0261(3) Uani 1 1 d . . . . .
H00F H 0.552227 0.250895 0.687089 0.031 Uiso 1 1 calc R . . . .
C00G C 0.71970(17) 0.26033(15) 0.58323(6) 0.0238(3) Uani 1 1 d . . . . .
H00G H 0.773633 0.317838 0.562288 0.029 Uiso 1 1 calc R . . . .
C00H C 0.89761(18) 0.30962(16) 0.76672(6) 0.0264(3) Uani 1 1 d . . . . .
H00H H 0.947729 0.395037 0.778805 0.032 Uiso 1 1 calc R . . . .
C00I C 0.41853(19) 0.71357(16) 0.56866(7) 0.0286(3) Uani 1 1 d . . . . .
H00I H 0.350469 0.782848 0.556052 0.034 Uiso 1 1 calc R . . . .
C00J C 0.6476(2) 0.63853(17) 0.62244(7) 0.0313(4) Uani 1 1 d . . . . .
H00J H 0.738990 0.655477 0.646831 0.038 Uiso 1 1 calc R . . . .
C00K C 0.5520(2) 0.74486(16) 0.60422(7) 0.0296(4) Uani 1 1 d . . . . .
H00K H 0.576496 0.832676 0.615374 0.036 Uiso 1 1 calc R . . . .
C00L C 1.05909(17) 0.27489(16) 0.68304(7) 0.0272(3) Uani 1 1 d . . . . .
H00L H 1.026968 0.368597 0.676540 0.033 Uiso 1 1 calc R . . . .
C00M C 0.97717(17) 0.18711(17) 0.63409(7) 0.0277(3) Uani 1 1 d . . . . .
H00A H 1.013335 0.214830 0.599311 0.033 Uiso 1 1 calc R . . . .
H00B H 1.008859 0.094519 0.641127 0.033 Uiso 1 1 calc R . . . .
C00N C 0.05215(18) 0.29822(18) 0.47371(7) 0.0316(4) Uani 1 1 d . . . . .
H00N H -0.039002 0.339514 0.456949 0.038 Uiso 1 1 calc R . . . .
C00O C 0.19824(19) 0.09409(17) 0.49490(7) 0.0315(4) Uani 1 1 d . . . . .
H00O H 0.206682 0.001222 0.492574 0.038 Uiso 1 1 calc R . . . .
C00P C 0.75087(18) 0.34432(15) 0.72553(7) 0.0259(3) Uani 1 1 d . . . . .
H00E H 0.781024 0.384256 0.691711 0.031 Uiso 1 1 calc R . . . .
H00M H 0.690154 0.410049 0.742879 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.06588(19) 0.15945(18) 0.46955(7) 0.0341(4) Uani 1 1 d . . . . .
H00Q H -0.014828 0.110177 0.449524 0.041 Uiso 1 1 calc R . . . .
C00R C 0.6068(2) 0.1505(2) 0.76203(7) 0.0364(4) Uani 1 1 d . . . . .
H00P H 0.537521 0.208356 0.779533 0.044 Uiso 1 1 calc R . . . .
H00R H 0.551825 0.067577 0.751287 0.044 Uiso 1 1 calc R . . . .
C00S C 0.8527(2) 0.24316(18) 0.81968(7) 0.0356(4) Uani 1 1 d . . . . .
H00S H 0.796890 0.307203 0.839836 0.043 Uiso 1 1 calc R . . . .
H00T H 0.946352 0.216892 0.844413 0.043 Uiso 1 1 calc R . . . .
C00T C 1.23536(19) 0.2645(2) 0.68390(9) 0.0396(4) Uani 1 1 d . . . . .
H00U H 1.287417 0.316132 0.714877 0.059 Uiso 1 1 calc GR . . . .
H00V H 1.262514 0.298557 0.649046 0.059 Uiso 1 1 calc GR . . . .
H00W H 1.266702 0.172186 0.688329 0.059 Uiso 1 1 calc GR . . . .
C00U C 0.7508(2) 0.11955(19) 0.80475(7) 0.0372(4) Uani 1 1 d . . . . .
H00X H 0.811864 0.050914 0.789295 0.045 Uiso 1 1 calc R . . . .
H00Y H 0.718014 0.084023 0.838943 0.045 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
O001 C00E 1.2166(18) . ?
O002 C00B 1.2178(19) . ?
N003 C006 1.4100(18) . ?
N003 C007 1.4062(19) . ?
N003 C00A 1.4142(19) . ?
N004 C007 1.3332(19) . ?
N004 C00I 1.339(2) . ?
N005 C007 1.3301(19) . ?
N005 C00J 1.339(2) . ?
C006 C009 1.409(2) . ?
C006 C00C 1.398(2) . ?
C008 C00B 1.508(2) . ?
C008 C00G 1.334(2) . ?
C008 C00M 1.505(2) . ?
C009 C00D 1.432(2) . ?
C009 C00O 1.399(2) . ?
C00A C00D 1.361(2) . ?
C00A C00G 1.468(2) . ?
C00B C00F 1.518(2) . ?
C00C H00C 0.9300 . ?
C00C C00N 1.390(2) . ?
C00D H00D 0.9300 . ?
C00E C00H 1.520(2) . ?
C00E C00L 1.531(2) . ?
C00F H00F 0.9800 . ?
C00F C00P 1.543(2) . ?
C00F C00R 1.532(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9800 . ?
C00H C00P 1.534(2) . ?
C00H C00S 1.528(2) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.371(2) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.377(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9800 . ?
C00L C00M 1.550(2) . ?
C00L C00T 1.531(2) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.392(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.383(2) . ?
C00P H00E 0.9700 . ?
C00P H00M 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00R H00P 0.9700 . ?
C00R H00R 0.9700 . ?
C00R C00U 1.528(2) . ?
C00S H00S 0.9700 . ?
C00S H00T 0.9700 . ?
C00S C00U 1.528(3) . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00T H00W 0.9600 . ?
C00U H00X 0.9700 . ?
C00U H00Y 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
C006 N003 C00A 108.04(12) . . ?
C007 N003 C006 126.96(12) . . ?
C007 N003 C00A 124.72(12) . . ?
C007 N004 C00I 115.16(13) . . ?
C007 N005 C00J 115.91(14) . . ?
C009 C006 N003 107.23(12) . . ?
C00C C006 N003 131.42(14) . . ?
C00C C006 C009 121.29(14) . . ?
N004 C007 N003 117.43(13) . . ?
N005 C007 N003 115.77(13) . . ?
N005 C007 N004 126.79(14) . . ?
C00G C008 C00B 121.82(13) . . ?
C00G C008 C00M 122.98(14) . . ?
C00M C008 C00B 115.06(13) . . ?
C006 C009 C00D 107.48(13) . . ?
C00O C009 C006 120.02(14) . . ?
C00O C009 C00D 132.24(15) . . ?
N003 C00A C00G 125.10(13) . . ?
C00D C00A N003 108.81(13) . . ?
C00D C00A C00G 124.66(14) . . ?
O002 C00B C008 120.85(14) . . ?
O002 C00B C00F 123.46(14) . . ?
C008 C00B C00F 115.61(13) . . ?
C006 C00C H00C 121.4 . . ?
C00N C00C C006 117.19(15) . . ?
C00N C00C H00C 121.4 . . ?
C009 C00D H00D 125.8 . . ?
C00A C00D C009 108.39(14) . . ?
C00A C00D H00D 125.8 . . ?
O001 C00E C00H 121.71(15) . . ?
O001 C00E C00L 119.57(14) . . ?
C00H C00E C00L 118.70(13) . . ?
C00B C00F H00F 107.1 . . ?
C00B C00F C00P 111.50(12) . . ?
C00B C00F C00R 113.49(14) . . ?
C00P C00F H00F 107.1 . . ?
C00R C00F H00F 107.1 . . ?
C00R C00F C00P 110.21(13) . . ?
C008 C00G C00A 125.07(14) . . ?
C008 C00G H00G 117.5 . . ?
C00A C00G H00G 117.5 . . ?
C00E C00H H00H 106.7 . . ?
C00E C00H C00P 113.48(12) . . ?
C00E C00H C00S 112.83(13) . . ?
C00P C00H H00H 106.7 . . ?
C00S C00H H00H 106.7 . . ?
C00S C00H C00P 110.07(13) . . ?
N004 C00I H00I 118.3 . . ?
N004 C00I C00K 123.47(15) . . ?
C00K C00I H00I 118.3 . . ?
N005 C00J H00J 118.7 . . ?
N005 C00J C00K 122.62(15) . . ?
C00K C00J H00J 118.7 . . ?
C00I C00K C00J 116.04(15) . . ?
C00I C00K H00K 122.0 . . ?
C00J C00K H00K 122.0 . . ?
C00E C00L H00L 109.1 . . ?
C00E C00L C00M 110.90(13) . . ?
C00M C00L H00L 109.1 . . ?
C00T C00L C00E 109.72(14) . . ?
C00T C00L H00L 109.1 . . ?
C00T C00L C00M 108.77(14) . . ?
C008 C00M C00L 115.14(13) . . ?
C008 C00M H00A 108.5 . . ?
C008 C00M H00B 108.5 . . ?
C00L C00M H00A 108.5 . . ?
C00L C00M H00B 108.5 . . ?
H00A C00M H00B 107.5 . . ?
C00C C00N H00N 119.0 . . ?
C00C C00N C00Q 122.04(15) . . ?
C00Q C00N H00N 119.0 . . ?
C009 C00O H00O 120.6 . . ?
C00Q C00O C009 118.72(16) . . ?
C00Q C00O H00O 120.6 . . ?
C00F C00P H00E 109.2 . . ?
C00F C00P H00M 109.2 . . ?
C00H C00P C00F 111.92(13) . . ?
C00H C00P H00E 109.2 . . ?
C00H C00P H00M 109.2 . . ?
H00E C00P H00M 107.9 . . ?
C00N C00Q H00Q 119.7 . . ?
C00O C00Q C00N 120.69(15) . . ?
C00O C00Q H00Q 119.7 . . ?
C00F C00R H00P 109.3 . . ?
C00F C00R H00R 109.3 . . ?
H00P C00R H00R 107.9 . . ?
C00U C00R C00F 111.83(13) . . ?
C00U C00R H00P 109.3 . . ?
C00U C00R H00R 109.3 . . ?
C00H C00S H00S 109.4 . . ?
C00H C00S H00T 109.4 . . ?
C00H C00S C00U 111.29(14) . . ?
H00S C00S H00T 108.0 . . ?
C00U C00S H00S 109.4 . . ?
C00U C00S H00T 109.4 . . ?
C00L C00T H00U 109.5 . . ?
C00L C00T H00V 109.5 . . ?
C00L C00T H00W 109.5 . . ?
H00U C00T H00V 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00R C00U C00S 112.61(15) . . ?
C00R C00U H00X 109.1 . . ?
C00R C00U H00Y 109.1 . . ?
C00S C00U H00X 109.1 . . ?
C00S C00U H00Y 109.1 . . ?
H00X C00U H00Y 107.8 . . ?

_olex2_date_sample_data_collection 2019-03-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 19.566
_oxdiff_exptl_absorpt_empirical_full_min 0.594
