# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cfe-cxt-200424a
_audit_block_doi                 10.5517/ccdc.csd.cc28ldcn
_database_code_depnum_ccdc_archive 'CCDC 2103051'
loop_
_audit_author_name
_audit_author_address
'meng yang'
;sichuan university
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 N2 O2'
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.35
_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                   10.1352(3)
_cell_length_b                   18.7726(5)
_cell_length_c                   15.8738(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.950(3)
_cell_angle_gamma                90
_cell_volume                     2931.14(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    297.1(5)
_cell_measurement_theta_max      71.2440
_cell_measurement_theta_min      5.0660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78499
_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    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13940
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.354
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_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    -73.00  37.00   1.00    1.00    --  -34.98  19.00 -30.00  110
  2  ω     16.00 103.00   1.00    1.00    --   34.98  57.00  90.00   87
  3  ω     23.00  90.00   1.00    1.00    --   34.98-125.00 -30.00   67
  4  ω     23.00  90.00   1.00    1.00    --   34.98-125.00-180.00   67
  5  ω    -34.00  64.00   1.00    1.00    --   34.98 -77.00 -60.00   98
  6  ω    -33.00  53.00   1.00    1.00    --   34.98 -57.00-150.00   86
  7  ω    -33.00  53.00   1.00    1.00    --   34.98 -57.00 150.00   86
  8  ω     39.00 127.00   1.00    3.85    --  106.90 -61.00-150.00   88
  9  ω     35.00 133.00   1.00    3.85    --  106.90 -30.00-180.00   98
 10  ω     37.00 110.00   1.00    3.85    --  106.90 -94.00-180.00   73
 11  ω     35.00 133.00   1.00    3.85    --  106.90 -30.00  30.00   98
 12  ω     87.00 177.00   1.00    3.85    --  106.90  45.00-150.00   90
 13  ω     37.00 127.00   1.00    3.85    --  106.90 -45.00 120.00   90
 14  ω     57.00  69.00   1.00    3.85    --  106.90 178.00  30.00   12
;
_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      -0.1301468000
_diffrn_orient_matrix_UB_12      -0.0142713000
_diffrn_orient_matrix_UB_13      0.0313303000
_diffrn_orient_matrix_UB_21      -0.0871841000
_diffrn_orient_matrix_UB_22      0.0188358000
_diffrn_orient_matrix_UB_23      -0.0909176000
_diffrn_orient_matrix_UB_31      0.0027321000
_diffrn_orient_matrix_UB_32      -0.0785576000
_diffrn_orient_matrix_UB_33      -0.0274189000
_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                4624
_reflns_number_total             5563
_reflns_odcompleteness_completeness 99.46
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.028
_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)+(0.0900P)²+0.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00G(H00L), C00L(H00M), C00O(H00O)
1.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00M(H00C,H00D), C00R(H00E,H00G), C00T(H00H,H00I), C00V(H00Q,
 H00R), C00X(H00T,H00V), C00Y(H00J,H00K), C00Z(H00X,H00Y), C012(H01C,H01D),
 C014(H01E,H01F), C015(H01A,H01B), C016(H01G,H01H)
1.c Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C00N(H00N), C00S(H00S), C010(H010), C011(H011),
 C013(H013)
1.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O003(H003)
;
_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
O001 O 0.42048(15) 0.31704(9) 0.29692(10) 0.0608(4) Uani 1 1 d . . . . .
H001 H 0.4160 0.2795 0.2700 0.091 Uiso 1 1 calc GR . . . .
O002 O 0.89405(16) 0.30635(8) 0.70067(9) 0.0615(4) Uani 1 1 d . . . . .
O003 O -0.27907(15) 0.31631(9) -0.14366(10) 0.0603(4) Uani 1 1 d . . . . .
H003 H -0.3190 0.2797 -0.1631 0.090 Uiso 1 1 calc GR . . . .
N004 N 0.42051(14) 0.37226(8) 0.46036(9) 0.0409(3) Uani 1 1 d . . . . .
H004 H 0.4056 0.3509 0.4110 0.049 Uiso 1 1 calc R . . . .
N005 N -0.03229(14) 0.37135(8) -0.04998(9) 0.0429(3) Uani 1 1 d . . . . .
H005 H -0.0995 0.3511 -0.0854 0.051 Uiso 1 1 calc R . . . .
N006 N 0.77840(14) 0.36451(8) 0.58141(10) 0.0415(3) Uani 1 1 d . . . . .
N007 N -0.05327(17) 0.36139(8) 0.17801(10) 0.0470(4) Uani 1 1 d . . . . .
O008 O 0.06823(19) 0.30183(9) 0.29417(10) 0.0726(5) Uani 1 1 d . . . . .
C009 C 0.39017(18) 0.42957(9) 0.57893(11) 0.0397(4) Uani 1 1 d . . . . .
C00A C 0.54658(17) 0.38651(9) 0.51393(10) 0.0374(4) Uani 1 1 d . . . . .
C00B C 0.53232(17) 0.42151(9) 0.58632(11) 0.0394(4) Uani 1 1 d . . . . .
C00C C 0.32270(17) 0.39808(9) 0.49930(11) 0.0395(4) Uani 1 1 d . . . . .
C00D C -0.02271(17) 0.38404(9) 0.03699(11) 0.0410(4) Uani 1 1 d . . . . .
C00E C 0.08315(17) 0.39636(10) -0.07042(12) 0.0423(4) Uani 1 1 d . . . . .
C00F C 0.68079(17) 0.36605(9) 0.49542(11) 0.0383(4) Uani 1 1 d . . . . .
H00F H 0.7079 0.4055 0.4629 0.046 Uiso 1 1 calc R . . . .
C00G C -0.12797(18) 0.36392(10) 0.08541(11) 0.0419(4) Uani 1 1 d . . . . .
H00L H -0.1929 0.4034 0.0790 0.050 Uiso 1 1 calc R . . . .
C00H C 0.16739(18) 0.42559(9) 0.00591(13) 0.0453(4) Uani 1 1 d . . . . .
C00I C 0.83293(17) 0.30511(10) 0.62335(12) 0.0434(4) Uani 1 1 d . . . . .
C00J C 0.09741(18) 0.41742(9) 0.07295(12) 0.0441(4) Uani 1 1 d . . . . .
C00K C 0.78228(18) 0.43137(10) 0.62989(13) 0.0479(4) Uani 1 1 d . . . . .
H00A H 0.7962 0.4709 0.5936 0.058 Uiso 1 1 calc R . . . .
H00B H 0.8582 0.4303 0.6805 0.058 Uiso 1 1 calc R . . . .
C00L C -0.21027(18) 0.29568(10) 0.05315(12) 0.0452(4) Uani 1 1 d . . . . .
H00M H -0.1584 0.2672 0.0206 0.054 Uiso 1 1 calc R . . . .
C00M C 0.65103(19) 0.44289(11) 0.65856(12) 0.0484(4) Uani 1 1 d . . . . .
H00C H 0.6521 0.4146 0.7098 0.058 Uiso 1 1 calc R . . . .
H00D H 0.6428 0.4926 0.6730 0.058 Uiso 1 1 calc R . . . .
C00N C 0.3113(2) 0.45914(10) 0.63152(13) 0.0486(4) Uani 1 1 d . . . . .
H00N H 0.3528 0.4807 0.6840 0.058 Uiso 1 1 calc R . . . .
C00O C 0.67974(17) 0.29786(10) 0.44021(11) 0.0426(4) Uani 1 1 d . . . . .
H00O H 0.6011 0.2690 0.4444 0.051 Uiso 1 1 calc R . . . .
C00P C 0.18159(18) 0.39473(10) 0.47241(13) 0.0466(4) Uani 1 1 d . . . . .
H00P H 0.1387 0.3735 0.4200 0.056 Uiso 1 1 calc R . . . .
C00Q C -0.0179(2) 0.30173(11) 0.22443(12) 0.0517(5) Uani 1 1 d . . . . .
C00R C 0.80757(19) 0.25450(11) 0.47560(13) 0.0501(4) Uani 1 1 d . . . . .
H00E H 0.8029 0.2102 0.4435 0.060 Uiso 1 1 calc R . . . .
H00G H 0.8864 0.2808 0.4682 0.060 Uiso 1 1 calc R . . . .
C00S C 0.1226(2) 0.39377(11) -0.14849(13) 0.0510(5) Uani 1 1 d . . . . .
H00S H 0.0666 0.3741 -0.1982 0.061 Uiso 1 1 calc R . . . .
C00T C 0.8221(2) 0.23866(11) 0.57064(14) 0.0535(5) Uani 1 1 d . . . . .
H00H H 0.7440 0.2115 0.5775 0.064 Uiso 1 1 calc R . . . .
H00I H 0.9026 0.2098 0.5919 0.064 Uiso 1 1 calc R . . . .
C00U C 0.1079(2) 0.42397(11) 0.52608(14) 0.0542(5) Uani 1 1 d . . . . .
H00U H 0.0135 0.4224 0.5097 0.065 Uiso 1 1 calc R . . . .
C00V C 0.1394(2) 0.43766(11) 0.16704(13) 0.0564(5) Uani 1 1 d . . . . .
H00Q H 0.1688 0.4870 0.1726 0.068 Uiso 1 1 calc R . . . .
H00R H 0.2148 0.4081 0.1967 0.068 Uiso 1 1 calc R . . . .
C00W C 0.1721(2) 0.45595(11) 0.60469(14) 0.0562(5) Uani 1 1 d . . . . .
H00W H 0.1196 0.4755 0.6395 0.067 Uiso 1 1 calc R . . . .
C00X C 0.0200(2) 0.42769(10) 0.20780(13) 0.0539(5) Uani 1 1 d . . . . .
H00T H 0.0525 0.4266 0.2705 0.065 Uiso 1 1 calc R . . . .
H00V H -0.0417 0.4677 0.1927 0.065 Uiso 1 1 calc R . . . .
C00Y C 0.6687(2) 0.31429(12) 0.34403(13) 0.0542(5) Uani 1 1 d . . . . .
H00J H 0.7468 0.3428 0.3402 0.065 Uiso 1 1 calc R . . . .
H00K H 0.6751 0.2696 0.3145 0.065 Uiso 1 1 calc R . . . .
C00Z C -0.2294(2) 0.25148(12) 0.12971(13) 0.0578(5) Uani 1 1 d . . . . .
H00X H -0.2858 0.2774 0.1606 0.069 Uiso 1 1 calc R . . . .
H00Y H -0.2753 0.2073 0.1087 0.069 Uiso 1 1 calc R . . . .
C010 C 0.2487(2) 0.42168(12) -0.14900(16) 0.0599(5) Uani 1 1 d . . . . .
H010 H 0.2778 0.4208 -0.2002 0.072 Uiso 1 1 calc R . . . .
C011 C 0.2949(2) 0.45299(11) 0.00239(16) 0.0572(5) Uani 1 1 d . . . . .
H011 H 0.3526 0.4722 0.0517 0.069 Uiso 1 1 calc R . . . .
C012 C -0.0946(3) 0.23526(11) 0.19027(14) 0.0613(6) Uani 1 1 d . . . . .
H01C H -0.0405 0.2070 0.1599 0.074 Uiso 1 1 calc R . . . .
H01D H -0.1090 0.2072 0.2386 0.074 Uiso 1 1 calc R . . . .
C013 C 0.3331(2) 0.45105(12) -0.07475(18) 0.0657(6) Uani 1 1 d . . . . .
H013 H 0.4169 0.4697 -0.0775 0.079 Uiso 1 1 calc R . . . .
C014 C -0.3519(2) 0.35120(12) -0.09049(14) 0.0585(5) Uani 1 1 d . . . . .
H01E H -0.4456 0.3569 -0.1227 0.070 Uiso 1 1 calc R . . . .
H01F H -0.3139 0.3984 -0.0767 0.070 Uiso 1 1 calc R . . . .
C015 C 0.5424(2) 0.35247(12) 0.29512(13) 0.0573(5) Uani 1 1 d . . . . .
H01A H 0.5407 0.3997 0.3197 0.069 Uiso 1 1 calc R . . . .
H01B H 0.5470 0.3582 0.2352 0.069 Uiso 1 1 calc R . . . .
C016 C -0.3496(2) 0.31233(13) -0.00715(14) 0.0595(5) Uani 1 1 d . . . . .
H01G H -0.3977 0.2676 -0.0218 0.071 Uiso 1 1 calc R . . . .
H01H H -0.4007 0.3404 0.0254 0.071 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 H001 0.8200 . ?
O001 C015 1.410(3) . ?
O002 C00I 1.235(2) . ?
O003 H003 0.8200 . ?
O003 C014 1.410(3) . ?
N004 H004 0.8600 . ?
N004 C00A 1.380(2) . ?
N004 C00C 1.377(2) . ?
N005 H005 0.8600 . ?
N005 C00D 1.381(2) . ?
N005 C00E 1.370(2) . ?
N006 C00F 1.480(2) . ?
N006 C00I 1.347(2) . ?
N006 C00K 1.468(2) . ?
N007 C00G 1.483(2) . ?
N007 C00Q 1.341(2) . ?
N007 C00X 1.468(2) . ?
O008 C00Q 1.233(2) . ?
C009 C00B 1.425(2) . ?
C009 C00C 1.414(2) . ?
C009 C00N 1.402(2) . ?
C00A C00B 1.361(2) . ?
C00A C00F 1.509(2) . ?
C00B C00M 1.503(2) . ?
C00C C00P 1.392(2) . ?
C00D C00G 1.506(2) . ?
C00D C00J 1.366(2) . ?
C00E C00H 1.414(3) . ?
C00E C00S 1.392(3) . ?
C00F H00F 0.9800 . ?
C00F C00O 1.550(2) . ?
C00G H00L 0.9800 . ?
C00G C00L 1.547(2) . ?
C00H C00J 1.422(3) . ?
C00H C011 1.404(3) . ?
C00I C00T 1.491(3) . ?
C00J C00V 1.500(3) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00K C00M 1.522(3) . ?
C00L H00M 0.9800 . ?
C00L C00Z 1.522(3) . ?
C00L C016 1.535(3) . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00W 1.373(3) . ?
C00O H00O 0.9800 . ?
C00O C00R 1.518(2) . ?
C00O C00Y 1.535(3) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.375(3) . ?
C00Q C012 1.501(3) . ?
C00R H00E 0.9700 . ?
C00R H00G 0.9700 . ?
C00R C00T 1.510(3) . ?
C00S H00S 0.9300 . ?
C00S C010 1.383(3) . ?
C00T H00H 0.9700 . ?
C00T H00I 0.9700 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.396(3) . ?
C00V H00Q 0.9700 . ?
C00V H00R 0.9700 . ?
C00V C00X 1.515(3) . ?
C00W H00W 0.9300 . ?
C00X H00T 0.9700 . ?
C00X H00V 0.9700 . ?
C00Y H00J 0.9700 . ?
C00Y H00K 0.9700 . ?
C00Y C015 1.509(3) . ?
C00Z H00X 0.9700 . ?
C00Z H00Y 0.9700 . ?
C00Z C012 1.500(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.393(3) . ?
C011 H011 0.9300 . ?
C011 C013 1.371(3) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H013 0.9300 . ?
C014 H01E 0.9700 . ?
C014 H01F 0.9700 . ?
C014 C016 1.506(3) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C016 H01G 0.9700 . ?
C016 H01H 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
C015 O001 H001 109.5 . . ?
C014 O003 H003 109.5 . . ?
C00A N004 H004 125.8 . . ?
C00C N004 H004 125.8 . . ?
C00C N004 C00A 108.37(14) . . ?
C00D N005 H005 125.7 . . ?
C00E N005 H005 125.7 . . ?
C00E N005 C00D 108.62(14) . . ?
C00I N006 C00F 125.11(15) . . ?
C00I N006 C00K 119.52(15) . . ?
C00K N006 C00F 113.21(14) . . ?
C00Q N007 C00G 125.19(15) . . ?
C00Q N007 C00X 118.93(16) . . ?
C00X N007 C00G 112.94(15) . . ?
C00C C009 C00B 106.90(15) . . ?
C00N C009 C00B 134.68(17) . . ?
C00N C009 C00C 118.41(17) . . ?
N004 C00A C00F 125.10(15) . . ?
C00B C00A N004 110.05(15) . . ?
C00B C00A C00F 124.84(15) . . ?
C009 C00B C00M 129.94(16) . . ?
C00A C00B C009 107.02(15) . . ?
C00A C00B C00M 123.00(16) . . ?
N004 C00C C009 107.66(15) . . ?
N004 C00C C00P 130.11(17) . . ?
C00P C00C C009 122.20(17) . . ?
N005 C00D C00G 125.41(15) . . ?
C00J C00D N005 109.73(16) . . ?
C00J C00D C00G 124.86(16) . . ?
N005 C00E C00H 107.68(16) . . ?
N005 C00E C00S 130.08(17) . . ?
C00S C00E C00H 122.19(17) . . ?
N006 C00F C00A 105.00(13) . . ?
N006 C00F H00F 106.9 . . ?
N006 C00F C00O 114.66(14) . . ?
C00A C00F H00F 106.9 . . ?
C00A C00F C00O 115.89(14) . . ?
C00O C00F H00F 106.9 . . ?
N007 C00G C00D 105.00(14) . . ?
N007 C00G H00L 107.3 . . ?
N007 C00G C00L 114.03(15) . . ?
C00D C00G H00L 107.3 . . ?
C00D C00G C00L 115.50(14) . . ?
C00L C00G H00L 107.3 . . ?
C00E C00H C00J 106.99(16) . . ?
C011 C00H C00E 118.65(19) . . ?
C011 C00H C00J 134.34(19) . . ?
O002 C00I N006 121.57(17) . . ?
O002 C00I C00T 121.66(17) . . ?
N006 C00I C00T 116.69(16) . . ?
C00D C00J C00H 106.96(16) . . ?
C00D C00J C00V 122.86(19) . . ?
C00H C00J C00V 130.16(17) . . ?
N006 C00K H00A 109.4 . . ?
N006 C00K H00B 109.4 . . ?
N006 C00K C00M 111.31(14) . . ?
H00A C00K H00B 108.0 . . ?
C00M C00K H00A 109.4 . . ?
C00M C00K H00B 109.4 . . ?
C00G C00L H00M 108.2 . . ?
C00Z C00L C00G 110.45(15) . . ?
C00Z C00L H00M 108.2 . . ?
C00Z C00L C016 109.50(16) . . ?
C016 C00L C00G 112.29(16) . . ?
C016 C00L H00M 108.2 . . ?
C00B C00M C00K 109.31(15) . . ?
C00B C00M H00C 109.8 . . ?
C00B C00M H00D 109.8 . . ?
C00K C00M H00C 109.8 . . ?
C00K C00M H00D 109.8 . . ?
H00C C00M H00D 108.3 . . ?
C009 C00N H00N 120.4 . . ?
C00W C00N C009 119.24(18) . . ?
C00W C00N H00N 120.4 . . ?
C00F C00O H00O 108.3 . . ?
C00R C00O C00F 110.16(14) . . ?
C00R C00O H00O 108.3 . . ?
C00R C00O C00Y 109.06(15) . . ?
C00Y C00O C00F 112.67(15) . . ?
C00Y C00O H00O 108.3 . . ?
C00C C00P H00P 121.2 . . ?
C00U C00P C00C 117.58(18) . . ?
C00U C00P H00P 121.2 . . ?
N007 C00Q C012 116.70(18) . . ?
O008 C00Q N007 121.97(19) . . ?
O008 C00Q C012 121.22(19) . . ?
C00O C00R H00E 109.6 . . ?
C00O C00R H00G 109.6 . . ?
H00E C00R H00G 108.1 . . ?
C00T C00R C00O 110.13(16) . . ?
C00T C00R H00E 109.6 . . ?
C00T C00R H00G 109.6 . . ?
C00E C00S H00S 121.4 . . ?
C010 C00S C00E 117.1(2) . . ?
C010 C00S H00S 121.4 . . ?
C00I C00T C00R 111.85(17) . . ?
C00I C00T H00H 109.2 . . ?
C00I C00T H00I 109.2 . . ?
C00R C00T H00H 109.2 . . ?
C00R C00T H00I 109.2 . . ?
H00H C00T H00I 107.9 . . ?
C00P C00U H00U 119.3 . . ?
C00P C00U C00W 121.32(18) . . ?
C00W C00U H00U 119.3 . . ?
C00J C00V H00Q 109.8 . . ?
C00J C00V H00R 109.8 . . ?
C00J C00V C00X 109.27(16) . . ?
H00Q C00V H00R 108.3 . . ?
C00X C00V H00Q 109.8 . . ?
C00X C00V H00R 109.8 . . ?
C00N C00W C00U 121.24(18) . . ?
C00N C00W H00W 119.4 . . ?
C00U C00W H00W 119.4 . . ?
N007 C00X C00V 111.17(16) . . ?
N007 C00X H00T 109.4 . . ?
N007 C00X H00V 109.4 . . ?
C00V C00X H00T 109.4 . . ?
C00V C00X H00V 109.4 . . ?
H00T C00X H00V 108.0 . . ?
C00O C00Y H00J 108.0 . . ?
C00O C00Y H00K 108.0 . . ?
H00J C00Y H00K 107.3 . . ?
C015 C00Y C00O 117.16(16) . . ?
C015 C00Y H00J 108.0 . . ?
C015 C00Y H00K 108.0 . . ?
C00L C00Z H00X 109.5 . . ?
C00L C00Z H00Y 109.5 . . ?
H00X C00Z H00Y 108.1 . . ?
C012 C00Z C00L 110.53(17) . . ?
C012 C00Z H00X 109.5 . . ?
C012 C00Z H00Y 109.5 . . ?
C00S C010 H010 119.2 . . ?
C00S C010 C013 121.7(2) . . ?
C013 C010 H010 119.2 . . ?
C00H C011 H011 120.4 . . ?
C013 C011 C00H 119.1(2) . . ?
C013 C011 H011 120.4 . . ?
C00Q C012 H01C 109.2 . . ?
C00Q C012 H01D 109.2 . . ?
C00Z C012 C00Q 112.03(18) . . ?
C00Z C012 H01C 109.2 . . ?
C00Z C012 H01D 109.2 . . ?
H01C C012 H01D 107.9 . . ?
C010 C013 H013 119.4 . . ?
C011 C013 C010 121.2(2) . . ?
C011 C013 H013 119.4 . . ?
O003 C014 H01E 108.8 . . ?
O003 C014 H01F 108.8 . . ?
O003 C014 C016 113.67(18) . . ?
H01E C014 H01F 107.7 . . ?
C016 C014 H01E 108.8 . . ?
C016 C014 H01F 108.8 . . ?
O001 C015 C00Y 113.87(18) . . ?
O001 C015 H01A 108.8 . . ?
O001 C015 H01B 108.8 . . ?
C00Y C015 H01A 108.8 . . ?
C00Y C015 H01B 108.8 . . ?
H01A C015 H01B 107.7 . . ?
C00L C016 H01G 107.9 . . ?
C00L C016 H01H 107.9 . . ?
C014 C016 C00L 117.60(17) . . ?
C014 C016 H01G 107.9 . . ?
C014 C016 H01H 107.9 . . ?
H01G C016 H01H 107.2 . . ?

_olex2_date_sample_data_collection 2020-06-16
_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 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.804
####################################################################### 
# 
# 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_cfe-cxt-200424b-a
_audit_block_doi                 10.5517/ccdc.csd.cc28lv7z
_database_code_depnum_ccdc_archive 'CCDC 2103481'
loop_
_audit_author_name
_audit_author_address
'meng yang'
;sichuan university
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.35

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.0470(2)
_cell_length_b                   11.20580(19)
_cell_length_c                   13.1505(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.241(2)
_cell_angle_gamma                90
_cell_volume                     1452.15(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7040
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.089
_diffrn_reflns_theta_max         71.396
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2768
_reflns_number_gt                2381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+0.0703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2768
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.30268(13) 0.68947(10) 0.52194(12) 0.0584(4) Uani 1 1 d . . . . .
H001 H 0.2226 0.7037 0.5217 0.088 Uiso 1 1 calc R U . . .
N002 N 0.55754(14) 0.15103(11) 0.58820(11) 0.0430(3) Uani 1 1 d . . . . .
H002 H 0.5991 0.2090 0.5650 0.052 Uiso 1 1 calc R U . . .
O003 O -0.04100(14) 0.22753(12) 0.49147(16) 0.0757(5) Uani 1 1 d . . . . .
N004 N 0.18496(14) 0.20218(12) 0.54188(12) 0.0473(4) Uani 1 1 d . . . . .
C005 C 0.32432(15) 0.23921(13) 0.53506(12) 0.0380(4) Uani 1 1 d . . . . .
H005 H 0.3295 0.2436 0.4615 0.046 Uiso 1 1 calc R U . . .
C006 C 0.42014(16) 0.14347(13) 0.58412(12) 0.0394(4) Uani 1 1 d . . . . .
C007 C 0.36154(17) 0.36255(13) 0.58342(13) 0.0439(4) Uani 1 1 d . . . . .
H00A H 0.3289 0.3673 0.6480 0.053 Uiso 1 1 calc R U . . .
H00B H 0.4597 0.3690 0.6001 0.053 Uiso 1 1 calc R U . . .
C008 C 0.30549(16) 0.46933(13) 0.51599(13) 0.0413(4) Uani 1 1 d . . . . .
H008 H 0.3506 0.4718 0.4563 0.050 Uiso 1 1 calc R U . . .
C009 C 0.61710(18) 0.04970(14) 0.63590(13) 0.0454(4) Uani 1 1 d . . . . .
C00A C 0.38822(18) 0.04080(14) 0.62863(13) 0.0445(4) Uani 1 1 d . . . . .
C00B C 0.51368(19) -0.02152(13) 0.66370(12) 0.0465(4) Uani 1 1 d . . . . .
C00C C 0.09978(18) 0.35360(15) 0.41170(15) 0.0515(4) Uani 1 1 d . . . . .
H00C H 0.0159 0.3728 0.3643 0.062 Uiso 1 1 calc R U . . .
H00D H 0.1656 0.3280 0.3711 0.062 Uiso 1 1 calc R U . . .
C00D C 0.07523(17) 0.25454(14) 0.48292(17) 0.0516(5) Uani 1 1 d . . . . .
C00E C 0.15304(17) 0.46489(13) 0.47531(14) 0.0460(4) Uani 1 1 d . . . . .
H00E H 0.1273 0.5348 0.4325 0.055 Uiso 1 1 calc R U . . .
H00F H 0.1078 0.4701 0.5339 0.055 Uiso 1 1 calc R U . . .
C00F C 0.34126(18) 0.58350(14) 0.57858(15) 0.0503(4) Uani 1 1 d . . . . .
H00G H 0.2974 0.5817 0.6381 0.060 Uiso 1 1 calc R U . . .
H00H H 0.4385 0.5853 0.6044 0.060 Uiso 1 1 calc R U . . .
C00G C 0.7531(2) 0.01652(17) 0.65871(16) 0.0588(5) Uani 1 1 d . . . . .
H00I H 0.8200 0.0634 0.6389 0.071 Uiso 1 1 calc R U . . .
C00H C 0.2460(2) 0.01125(16) 0.63471(16) 0.0574(5) Uani 1 1 d . . . . .
H00J H 0.2435 -0.0303 0.6990 0.069 Uiso 1 1 calc R U . . .
H00K H 0.2065 -0.0402 0.5774 0.069 Uiso 1 1 calc R U . . .
C00I C 0.5503(3) -0.12888(16) 0.71699(15) 0.0627(6) Uani 1 1 d . . . . .
H00L H 0.4844 -0.1779 0.7358 0.075 Uiso 1 1 calc R U . . .
C00J C 0.1664(2) 0.12688(18) 0.62993(18) 0.0629(5) Uani 1 1 d . . . . .
H00M H 0.0708 0.1087 0.6237 0.075 Uiso 1 1 calc R U . . .
H00N H 0.1957 0.1707 0.6940 0.075 Uiso 1 1 calc R U . . .
C00K C 0.7845(3) -0.08972(19) 0.71243(18) 0.0717(7) Uani 1 1 d . . . . .
H00O H 0.8746 -0.1140 0.7297 0.086 Uiso 1 1 calc R U . . .
C00L C 0.6848(3) -0.16026(19) 0.74080(17) 0.0724(7) Uani 1 1 d . . . . .
H00P H 0.7095 -0.2307 0.7769 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00F 1.415(2) . ?
O001 H001 0.8200 . ?
N002 C006 1.374(2) . ?
N002 C009 1.376(2) . ?
N002 H002 0.8600 . ?
O003 C00D 1.233(2) . ?
N004 C00D 1.352(2) . ?
N004 C00J 1.474(2) . ?
N004 C005 1.480(2) . ?
C005 C006 1.501(2) . ?
C005 C007 1.537(2) . ?
C005 H005 0.9800 . ?
C006 C00A 1.357(2) . ?
C007 C008 1.530(2) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C008 C00E 1.522(2) . ?
C008 C00F 1.526(2) . ?
C008 H008 0.9800 . ?
C009 C00G 1.391(3) . ?
C009 C00B 1.414(3) . ?
C00A C00B 1.436(2) . ?
C00A C00H 1.484(3) . ?
C00B C00I 1.405(2) . ?
C00C C00D 1.503(3) . ?
C00C C00E 1.538(2) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00G C00K 1.389(3) . ?
C00G H00I 0.9300 . ?
C00H C00J 1.517(3) . ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?
C00I C00L 1.372(4) . ?
C00I H00L 0.9300 . ?
C00J H00M 0.9700 . ?
C00J H00N 0.9700 . ?
C00K C00L 1.383(4) . ?
C00K H00O 0.9300 . ?
C00L H00P 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F O001 H001 109.5 . . ?
C006 N002 C009 108.13(13) . . ?
C006 N002 H002 125.9 . . ?
C009 N002 H002 125.9 . . ?
C00D N004 C00J 119.03(16) . . ?
C00D N004 C005 121.27(15) . . ?
C00J N004 C005 118.31(14) . . ?
N004 C005 C006 107.98(12) . . ?
N004 C005 C007 112.58(13) . . ?
C006 C005 C007 112.40(12) . . ?
N004 C005 H005 107.9 . . ?
C006 C005 H005 107.9 . . ?
C007 C005 H005 107.9 . . ?
C00A C006 N002 110.83(14) . . ?
C00A C006 C005 127.28(15) . . ?
N002 C006 C005 121.89(13) . . ?
C008 C007 C005 115.55(13) . . ?
C008 C007 H00A 108.4 . . ?
C005 C007 H00A 108.4 . . ?
C008 C007 H00B 108.4 . . ?
C005 C007 H00B 108.4 . . ?
H00A C007 H00B 107.5 . . ?
C00E C008 C00F 109.40(13) . . ?
C00E C008 C007 114.19(13) . . ?
C00F C008 C007 108.77(13) . . ?
C00E C008 H008 108.1 . . ?
C00F C008 H008 108.1 . . ?
C007 C008 H008 108.1 . . ?
N002 C009 C00G 129.81(18) . . ?
N002 C009 C00B 107.90(15) . . ?
C00G C009 C00B 122.27(16) . . ?
C006 C00A C00B 106.52(16) . . ?
C006 C00A C00H 121.55(16) . . ?
C00B C00A C00H 131.93(15) . . ?
C00I C00B C009 118.58(18) . . ?
C00I C00B C00A 134.81(19) . . ?
C009 C00B C00A 106.61(14) . . ?
C00D C00C C00E 109.99(15) . . ?
C00D C00C H00C 109.7 . . ?
C00E C00C H00C 109.7 . . ?
C00D C00C H00D 109.7 . . ?
C00E C00C H00D 109.7 . . ?
H00C C00C H00D 108.2 . . ?
O003 C00D N004 121.49(19) . . ?
O003 C00D C00C 120.77(17) . . ?
N004 C00D C00C 117.59(15) . . ?
C008 C00E C00C 115.93(13) . . ?
C008 C00E H00E 108.3 . . ?
C00C C00E H00E 108.3 . . ?
C008 C00E H00F 108.3 . . ?
C00C C00E H00F 108.3 . . ?
H00E C00E H00F 107.4 . . ?
O001 C00F C008 114.08(15) . . ?
O001 C00F H00G 108.7 . . ?
C008 C00F H00G 108.7 . . ?
O001 C00F H00H 108.7 . . ?
C008 C00F H00H 108.7 . . ?
H00G C00F H00H 107.6 . . ?
C00K C00G C009 117.1(2) . . ?
C00K C00G H00I 121.5 . . ?
C009 C00G H00I 121.5 . . ?
C00A C00H C00J 108.19(14) . . ?
C00A C00H H00J 110.1 . . ?
C00J C00H H00J 110.1 . . ?
C00A C00H H00K 110.1 . . ?
C00J C00H H00K 110.1 . . ?
H00J C00H H00K 108.4 . . ?
C00L C00I C00B 118.9(2) . . ?
C00L C00I H00L 120.5 . . ?
C00B C00I H00L 120.5 . . ?
N004 C00J C00H 112.04(16) . . ?
N004 C00J H00M 109.2 . . ?
C00H C00J H00M 109.2 . . ?
N004 C00J H00N 109.2 . . ?
C00H C00J H00N 109.2 . . ?
H00M C00J H00N 107.9 . . ?
C00L C00K C00G 121.5(2) . . ?
C00L C00K H00O 119.3 . . ?
C00G C00K H00O 119.3 . . ?
C00I C00L C00K 121.66(18) . . ?
C00I C00L H00P 119.2 . . ?
C00K C00L H00P 119.2 . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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_cfe-cxt-200424b-b-150k
_audit_block_doi                 10.5517/ccdc.csd.cc28lv5x
_database_code_depnum_ccdc_archive 'CCDC 2103479'
loop_
_audit_author_name
_audit_author_address
'meng yang'
;sichuan university
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.52889(15)
_cell_length_b                   26.9565(6)
_cell_length_c                   9.50589(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.117(2)
_cell_angle_gamma                90
_cell_volume                     1622.47(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3096
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         5.070
_diffrn_reflns_theta_max         71.363
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3096
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+0.0377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3096
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.27338(19) 0.82379(5) 0.48589(11) 0.0366(3) Uani 1 1 d . . . . .
H001 H 0.3880 0.8224 0.5451 0.055 Uiso 1 1 calc R U . . .
N003 N -0.09501(19) 0.64577(5) 0.38093(12) 0.0237(3) Uani 1 1 d . . . . .
N004 N 0.3368(2) 0.63828(5) 0.71973(13) 0.0248(3) Uani 1 1 d . . . . .
C005 C -0.0178(2) 0.71035(5) 0.57492(13) 0.0213(3) Uani 1 1 d . . . . .
H005 H 0.0272 0.7138 0.6806 0.026 Uiso 1 1 calc R U . . .
C006 C 0.1317(2) 0.74183(6) 0.50968(15) 0.0246(3) Uani 1 1 d . . . . .
H00A H 0.2753 0.7305 0.5487 0.030 Uiso 1 1 calc R U . . .
H00B H 0.0977 0.7366 0.4056 0.030 Uiso 1 1 calc R U . . .
C007 C 0.2097(2) 0.63354(5) 0.58108(14) 0.0227(3) Uani 1 1 d . . . . .
C008 C 0.5174(2) 0.61086(5) 0.72758(16) 0.0262(3) Uani 1 1 d . . . . .
C009 C -0.0078(2) 0.65510(5) 0.53907(14) 0.0215(3) Uani 1 1 d . . . . .
H009 H -0.0956 0.6370 0.5920 0.026 Uiso 1 1 calc R U . . .
C00A C -0.2621(2) 0.67105(6) 0.30308(15) 0.0251(3) Uani 1 1 d . . . . .
C00B C -0.3349(2) 0.71760(6) 0.36550(16) 0.0295(4) Uani 1 1 d . . . . .
H00C H -0.4879 0.7172 0.3440 0.035 Uiso 1 1 calc R U . . .
H00D H -0.2938 0.7460 0.3161 0.035 Uiso 1 1 calc R U . . .
C00C C 0.1210(3) 0.79691(6) 0.53911(17) 0.0301(4) Uani 1 1 d . . . . .
H00E H -0.0190 0.8092 0.4931 0.036 Uiso 1 1 calc R U . . .
H00F H 0.1452 0.8023 0.6428 0.036 Uiso 1 1 calc R U . . .
C00D C -0.2505(2) 0.72501(6) 0.52827(14) 0.0240(3) Uani 1 1 d . . . . .
H00G H -0.3314 0.7049 0.5800 0.029 Uiso 1 1 calc R U . . .
H00H H -0.2663 0.7595 0.5526 0.029 Uiso 1 1 calc R U . . .
C00E C 0.5035(2) 0.58853(5) 0.59071(16) 0.0247(3) Uani 1 1 d . . . . .
C00F C 0.3058(2) 0.60472(5) 0.49841(15) 0.0236(3) Uani 1 1 d . . . . .
C00G C -0.0355(2) 0.59863(6) 0.32126(16) 0.0277(3) Uani 1 1 d . . . . .
H00I H -0.1023 0.5970 0.2184 0.033 Uiso 1 1 calc R U . . .
H00J H -0.0873 0.5710 0.3681 0.033 Uiso 1 1 calc R U . . .
C00H C 0.2026(2) 0.59373(6) 0.34347(15) 0.0261(3) Uani 1 1 d . . . . .
H00K H 0.2380 0.5604 0.3193 0.031 Uiso 1 1 calc R U . . .
H00L H 0.2522 0.6168 0.2807 0.031 Uiso 1 1 calc R U . . .
C00I C 0.6628(2) 0.55616(6) 0.57383(18) 0.0296(4) Uani 1 1 d . . . . .
H00M H 0.6532 0.5399 0.4862 0.036 Uiso 1 1 calc R U . . .
C00J C 0.6932(3) 0.60387(6) 0.84402(17) 0.0322(4) Uani 1 1 d . . . . .
H00N H 0.7032 0.6196 0.9325 0.039 Uiso 1 1 calc R U . . .
C00K C 0.8508(3) 0.57291(6) 0.82301(19) 0.0369(4) Uani 1 1 d . . . . .
H00O H 0.9700 0.5679 0.8983 0.044 Uiso 1 1 calc R U . . .
C00L C 0.8346(3) 0.54877(6) 0.6895(2) 0.0361(4) Uani 1 1 d . . . . .
H00P H 0.9418 0.5274 0.6790 0.043 Uiso 1 1 calc R U . . .
O1 O -0.35256(18) 0.65876(5) 0.17694(11) 0.0331(3) Uani 1 1 d . . . . .
H004 H 0.302(3) 0.6505(8) 0.795(2) 0.033(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00C 1.4199(19) . ?
O001 H001 0.8200 . ?
N003 C00A 1.3447(19) . ?
N003 C00G 1.4815(18) . ?
N003 C009 1.4933(16) . ?
N004 C008 1.3780(19) . ?
N004 C007 1.3814(17) . ?
N004 H004 0.87(2) . ?
C005 C00D 1.5270(19) . ?
C005 C009 1.5329(19) . ?
C005 C006 1.5336(19) . ?
C005 H005 0.9800 . ?
C006 C00C 1.516(2) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C007 C00F 1.362(2) . ?
C007 C009 1.4956(19) . ?
C008 C00J 1.399(2) . ?
C008 C00E 1.416(2) . ?
C009 H009 0.9800 . ?
C00A O1 1.2453(18) . ?
C00A C00B 1.514(2) . ?
C00B C00D 1.5236(18) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00D H00G 0.9700 . ?
C00D H00H 0.9700 . ?
C00E C00I 1.396(2) . ?
C00E C00F 1.4402(19) . ?
C00F C00H 1.4923(19) . ?
C00G C00H 1.523(2) . ?
C00G H00I 0.9700 . ?
C00G H00J 0.9700 . ?
C00H H00K 0.9700 . ?
C00H H00L 0.9700 . ?
C00I C00L 1.381(2) . ?
C00I H00M 0.9300 . ?
C00J C00K 1.377(2) . ?
C00J H00N 0.9300 . ?
C00K C00L 1.407(3) . ?
C00K H00O 0.9300 . ?
C00L H00P 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C O001 H001 109.5 . . ?
C00A N003 C00G 118.51(11) . . ?
C00A N003 C009 121.85(12) . . ?
C00G N003 C009 117.30(11) . . ?
C008 N004 C007 108.00(12) . . ?
C008 N004 H004 123.3(13) . . ?
C007 N004 H004 127.5(13) . . ?
C00D C005 C009 106.27(11) . . ?
C00D C005 C006 115.18(11) . . ?
C009 C005 C006 112.45(11) . . ?
C00D C005 H005 107.5 . . ?
C009 C005 H005 107.5 . . ?
C006 C005 H005 107.5 . . ?
C00C C006 C005 113.90(12) . . ?
C00C C006 H00A 108.8 . . ?
C005 C006 H00A 108.8 . . ?
C00C C006 H00B 108.8 . . ?
C005 C006 H00B 108.8 . . ?
H00A C006 H00B 107.7 . . ?
C00F C007 N004 110.43(13) . . ?
C00F C007 C009 127.49(12) . . ?
N004 C007 C009 121.94(12) . . ?
N004 C008 C00J 129.86(15) . . ?
N004 C008 C00E 108.43(12) . . ?
C00J C008 C00E 121.70(15) . . ?
N003 C009 C007 107.91(11) . . ?
N003 C009 C005 111.16(11) . . ?
C007 C009 C005 114.05(11) . . ?
N003 C009 H009 107.8 . . ?
C007 C009 H009 107.8 . . ?
C005 C009 H009 107.8 . . ?
O1 C00A N003 121.72(14) . . ?
O1 C00A C00B 118.52(13) . . ?
N003 C00A C00B 119.65(12) . . ?
C00A C00B C00D 115.87(12) . . ?
C00A C00B H00C 108.3 . . ?
C00D C00B H00C 108.3 . . ?
C00A C00B H00D 108.3 . . ?
C00D C00B H00D 108.3 . . ?
H00C C00B H00D 107.4 . . ?
O001 C00C C006 111.51(13) . . ?
O001 C00C H00E 109.3 . . ?
C006 C00C H00E 109.3 . . ?
O001 C00C H00F 109.3 . . ?
C006 C00C H00F 109.3 . . ?
H00E C00C H00F 108.0 . . ?
C00B C00D C005 110.41(11) . . ?
C00B C00D H00G 109.6 . . ?
C005 C00D H00G 109.6 . . ?
C00B C00D H00H 109.6 . . ?
C005 C00D H00H 109.6 . . ?
H00G C00D H00H 108.1 . . ?
C00I C00E C008 119.26(13) . . ?
C00I C00E C00F 134.52(14) . . ?
C008 C00E C00F 106.12(13) . . ?
C007 C00F C00E 106.98(12) . . ?
C007 C00F C00H 121.46(13) . . ?
C00E C00F C00H 131.53(13) . . ?
N003 C00G C00H 112.07(12) . . ?
N003 C00G H00I 109.2 . . ?
C00H C00G H00I 109.2 . . ?
N003 C00G H00J 109.2 . . ?
C00H C00G H00J 109.2 . . ?
H00I C00G H00J 107.9 . . ?
C00F C00H C00G 108.64(12) . . ?
C00F C00H H00K 110.0 . . ?
C00G C00H H00K 110.0 . . ?
C00F C00H H00L 110.0 . . ?
C00G C00H H00L 110.0 . . ?
H00K C00H H00L 108.3 . . ?
C00L C00I C00E 118.79(15) . . ?
C00L C00I H00M 120.6 . . ?
C00E C00I H00M 120.6 . . ?
C00K C00J C008 117.69(16) . . ?
C00K C00J H00N 121.2 . . ?
C008 C00J H00N 121.2 . . ?
C00J C00K C00L 121.12(15) . . ?
C00J C00K H00O 119.4 . . ?
C00L C00K H00O 119.4 . . ?
C00I C00L C00K 121.30(16) . . ?
C00I C00L H00P 119.3 . . ?
C00K C00L H00P 119.4 . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.053



