# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_2942
_database_code_depnum_ccdc_archive 'CCDC 2338949'
loop_
_audit_author_name
_audit_author_address
'Huawen Huang'
;Xiangtan University
China
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 N O2'
_chemical_formula_sum            'C16 H19 N O2'
_chemical_formula_weight         257.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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/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                   16.3685(3)
_cell_length_b                   10.1416(2)
_cell_length_c                   33.0222(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.147(2)
_cell_angle_gamma                90
_cell_volume                     5477.93(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12032
_cell_measurement_temperature    295.62(13)
_cell_measurement_theta_max      76.3260
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39310
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.62(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -73.00   0.50    0.80    --  -47.70-125.00 170.00   90
  2  ω    -85.00 -40.00   0.50    0.80    --  -47.70 125.00-111.00   90
  3  ω   -119.00 -76.00   0.50    0.80    --  -47.70-146.00   3.00   86
  4  ω     54.00  94.00   0.50    0.80    --   47.70-125.00 170.00   80
  5  ω     53.00  78.00   0.50    0.80    --   47.70-146.00   3.00   50
  6  ω   -131.00 -86.00   0.50    2.50    --  -86.25-125.00 170.00   90
  7  ω     81.00 127.00   0.50    2.50    --  107.75-146.00   3.00   92
  8  ω     95.00 160.00   0.50    2.50    --  107.75 125.00-111.00  130
  9  ω    117.00 143.00   0.50    2.50    --  107.75 146.00  55.00   52
 10  ω     86.00 112.00   0.50    2.50    --  107.75-125.00 170.00   52
 11  ω    -89.00 -33.00   0.50    0.80    --  -47.70 -57.00  90.00  112
 12  ω   -118.00 -78.00   0.50    0.80    --  -47.70-125.00 -60.00   80
 13  ω    -27.00  28.00   0.50    0.80    --  -47.70  19.00  30.00  110
 14  ω   -118.00 -93.00   0.50    0.80    --  -47.70 -57.00  90.00   50
 15  ω     -6.00  20.00   0.50    0.80    --   47.70 -19.00 -30.00   52
 16  ω    -41.00 -15.00   0.50    2.50    --  -86.25  37.00 120.00   52
 17  ω    -40.00 -15.00   0.50    2.50    --  -86.25  37.00  60.00   50
 18  ω    -66.00 -30.00   0.50    2.50    --  -86.25  57.00  30.00   72
 19  ω     35.00 104.00   0.50    2.50    --  107.75 -99.00-180.00  138
 20  ω     35.00  61.00   0.50    2.50    --  107.75 -57.00-150.00   52
 21  ω     36.00  62.00   0.50    2.50    --  107.75 -57.00-180.00   52
 22  ω     49.00  92.00   0.50    2.50    --  107.75 -99.00  60.00   86
 23  ω     35.00 103.00   0.50    2.50    --  107.75 -99.00 -30.00  136
 24  ω     36.00  66.00   0.50    2.50    --  107.75 -57.00 120.00   60
 25  ω     66.00  96.00   0.50    2.50    --  107.75 -99.00-150.00   60
 26  ω    113.00 167.00   0.50    2.50    --  107.75  19.00   0.00  108
 27  ω     95.00 178.00   0.50    2.50    --  107.75  37.00  60.00  166
 28  ω     76.00 108.00   0.50    2.50    --  107.75-109.00 126.86   64
 29  ω     36.00  65.00   0.50    2.50    --  107.75 -57.00   0.00   58
 30  ω     35.00  64.00   0.50    2.50    --  107.75 -57.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155356000
_diffrn_orient_matrix_UB_12      0.1314029000
_diffrn_orient_matrix_UB_13      0.0218253000
_diffrn_orient_matrix_UB_21      0.0409102000
_diffrn_orient_matrix_UB_22      0.0752184000
_diffrn_orient_matrix_UB_23      -0.0343555000
_diffrn_orient_matrix_UB_31      -0.0833838000
_diffrn_orient_matrix_UB_32      0.0123911000
_diffrn_orient_matrix_UB_33      -0.0228701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6577
_reflns_number_total             9638
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.041
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C68(H68), C49(H49), C14(H14), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C15(H15A,H15B), C24(H24A,H24B), C5(H5A,H5B), C27(H27A,H27B),
 C43(H43A,H43B), C62(H62A,H62B), C67(H67A,H67B), C2(H2A,H2B), C65(H65A,H65B),
 C46(H46A,H46B), C48(H48A,H48B), C4(H4A,H4B), C3(H3A,H3B), C26(H26A,H26B),
 C25(H25A,H25B), C44(H44A,H44B), C63(H63A,H63B), C64(H64A,H64B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C73(H73), C54(H54), C51(H51), C52(H52), C70(H70), C11(H11), C72(H72),
 C53(H53), C35(H35), C32(H32), C8(H8), C71(H71), C33(H33), C10(H10), C34(H34),
 C9(H9)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C16(H16A,H16B,H16C), C76(H76A,H76B,H76C), C57(H57A,H57B,
 H57C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O36(H36), O55(H55), O74(H74)
;
_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
O2 O 0.93400(15) -0.1106(3) 0.57203(9) 0.0540(7) Uani 1 1 d . . . . .
H2 H 0.913654 -0.050765 0.584953 0.081 Uiso 1 1 calc R U . . .
O36 O 0.43031(15) 0.9656(3) 0.57166(9) 0.0530(7) Uani 1 1 d . . . . .
H36 H 0.408762 0.914889 0.587394 0.079 Uiso 1 1 calc R U . . .
O55 O 0.91142(16) 0.4534(3) 0.67868(9) 0.0579(8) Uani 1 1 d . . . . .
H55 H 0.934242 0.410607 0.661320 0.087 Uiso 1 1 calc R U . . .
O74 O 0.41080(16) 0.4060(3) 0.68174(9) 0.0605(8) Uani 1 1 d . . . . .
H74 H 0.432046 0.455419 0.665537 0.091 Uiso 1 1 calc R U . . .
O75 O 0.34372(17) 0.7621(3) 0.60282(10) 0.0626(8) Uani 1 1 d . . . . .
O56 O 0.84530(17) 0.0954(3) 0.59987(9) 0.0608(8) Uani 1 1 d . . . . .
O1 O 1.00641(19) 0.2739(3) 0.63977(10) 0.0682(9) Uani 1 1 d . . . . .
N58 N 0.29360(17) 0.5768(3) 0.63140(9) 0.0438(7) Uani 1 1 d . . . . .
O37 O 0.50422(18) 0.5816(3) 0.64065(10) 0.0688(9) Uani 1 1 d . . . . .
N1 N 1.05259(18) 0.0777(3) 0.61625(9) 0.0452(7) Uani 1 1 d . . . . .
N39 N 0.79448(18) 0.2811(3) 0.62840(9) 0.0445(7) Uani 1 1 d . . . . .
N20 N 0.54938(18) 0.7772(3) 0.61540(9) 0.0470(8) Uani 1 1 d . . . . .
C59 C 0.30589(19) 0.4734(3) 0.60334(11) 0.0401(8) Uani 1 1 d . . . . .
C40 C 0.8069(2) 0.3833(3) 0.60020(11) 0.0400(8) Uani 1 1 d . . . . .
C41 C 0.8207(2) 0.4997(4) 0.62180(11) 0.0459(9) Uani 1 1 d . . . . .
C60 C 0.3196(2) 0.3560(4) 0.62495(11) 0.0449(9) Uani 1 1 d . . . . .
C21 C 0.5394(2) 0.8719(4) 0.64637(12) 0.0482(9) Uani 1 1 d . . . . .
C23 C 0.5151(2) 0.9780(4) 0.58253(12) 0.0466(9) Uani 1 1 d . . . . .
C12 C 1.0408(2) -0.0140(4) 0.64787(12) 0.0450(9) Uani 1 1 d . . . . .
C73 C 0.3046(2) 0.4792(4) 0.56181(11) 0.0473(9) Uani 1 1 d . . . . .
H73 H 0.295896 0.558210 0.547996 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5246(2) 0.9935(4) 0.62852(13) 0.0487(9) Uani 1 1 d . . . . .
C7 C 1.0253(2) -0.1381(4) 0.63024(12) 0.0477(9) Uani 1 1 d . . . . .
C69 C 0.3222(2) 0.7005(4) 0.63250(13) 0.0514(10) Uani 1 1 d . . . . .
C54 C 0.8063(2) 0.3770(4) 0.55875(11) 0.0469(9) Uani 1 1 d . . . . .
H54 H 0.797163 0.297927 0.545047 0.056 Uiso 1 1 calc R U . . .
C51 C 0.8333(2) 0.6157(4) 0.60050(14) 0.0555(10) Uani 1 1 d . . . . .
H51 H 0.842222 0.694752 0.614218 0.067 Uiso 1 1 calc R U . . .
C42 C 0.8269(2) 0.4705(4) 0.66683(12) 0.0496(9) Uani 1 1 d . . . . .
C6 C 1.0178(2) -0.1235(3) 0.58378(12) 0.0466(9) Uani 1 1 d . . . . .
C1 C 1.0674(2) 0.0071(4) 0.57816(12) 0.0485(9) Uani 1 1 d . . . . .
C52 C 0.8325(2) 0.6118(4) 0.55837(14) 0.0577(11) Uani 1 1 d . . . . .
H52 H 0.840507 0.688853 0.543781 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5627(2) 0.8456(4) 0.57666(12) 0.0481(9) Uani 1 1 d . . . . .
C47 C 0.7777(2) 0.3391(4) 0.66797(12) 0.0516(10) Uani 1 1 d . . . . .
C61 C 0.3265(2) 0.3867(4) 0.66991(12) 0.0491(9) Uani 1 1 d . . . . .
C50 C 0.8231(2) 0.1569(4) 0.62950(13) 0.0485(9) Uani 1 1 d . . . . .
C13 C 1.0252(2) 0.2030(4) 0.61186(13) 0.0524(10) Uani 1 1 d . . . . .
C66 C 0.2763(2) 0.5175(4) 0.67097(11) 0.0522(10) Uani 1 1 d . . . . .
C29 C 0.5274(3) 0.7469(4) 0.54529(13) 0.0575(10) Uani 1 1 d . . . . .
H29A H 0.564030 0.737057 0.523086 0.069 Uiso 1 1 calc R U . . .
H29B H 0.474770 0.777215 0.534440 0.069 Uiso 1 1 calc R U . . .
C70 C 0.3327(2) 0.2414(4) 0.60371(14) 0.0562(10) Uani 1 1 d . . . . .
H70 H 0.343321 0.162546 0.617306 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0334(3) 0.1045(4) 0.54568(13) 0.0591(10) Uani 1 1 d . . . . .
H15A H 1.071737 0.114656 0.524205 0.071 Uiso 1 1 calc R U . . .
H15B H 0.981924 0.072452 0.533924 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5437(3) 1.0914(4) 0.55648(14) 0.0595(11) Uani 1 1 d . . . . .
H24A H 0.522336 1.078553 0.528975 0.071 Uiso 1 1 calc R U . . .
H24B H 0.520723 1.172813 0.566473 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0427(2) 0.0058(5) 0.68887(13) 0.0569(10) Uani 1 1 d . . . . .
H11 H 1.052459 0.089124 0.699801 0.068 Uiso 1 1 calc R U . . .
C72 C 0.3169(2) 0.3615(5) 0.54136(13) 0.0575(10) Uani 1 1 d . . . . .
H72 H 0.316203 0.361706 0.513183 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5225(2) 0.6523(4) 0.61185(13) 0.0533(10) Uani 1 1 d . . . . .
C53 C 0.8199(2) 0.4936(4) 0.53807(12) 0.0552(10) Uani 1 1 d . . . . .
H53 H 0.820616 0.492415 0.509922 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5423(2) 0.8536(5) 0.68820(13) 0.0593(11) Uani 1 1 d . . . . .
H35 H 0.552047 0.770949 0.699585 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5128(2) 1.1021(4) 0.65297(15) 0.0621(12) Uani 1 1 d . . . . .
H32 H 0.502505 1.184412 0.641451 0.075 Uiso 1 1 calc R U . . .
C8 C 1.0122(2) -0.2442(4) 0.65498(15) 0.0625(12) Uani 1 1 d . . . . .
H8 H 1.002390 -0.327354 0.643946 0.075 Uiso 1 1 calc R U . . .
C5 C 1.0470(3) -0.2402(4) 0.55917(14) 0.0594(11) Uani 1 1 d . . . . .
H5A H 1.023882 -0.320202 0.570064 0.071 Uiso 1 1 calc R U . . .
H5B H 1.025775 -0.230747 0.531496 0.071 Uiso 1 1 calc R U . . .
C71 C 0.3298(3) 0.2457(5) 0.56156(15) 0.0639(12) Uani 1 1 d . . . . .
H71 H 0.336824 0.168433 0.546949 0.077 Uiso 1 1 calc R U . . .
C68 C 0.3225(3) 0.7469(5) 0.67605(15) 0.0692(13) Uani 1 1 d . . . . .
H68 H 0.377644 0.778232 0.683547 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6551(2) 0.8707(5) 0.57359(14) 0.0599(11) Uani 1 1 d . . . . .
H27A H 0.677565 0.895642 0.600087 0.072 Uiso 1 1 calc R U . . .
H27B H 0.681427 0.789458 0.565748 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7975(3) 0.5773(5) 0.69531(15) 0.0727(14) Uani 1 1 d . . . . .
H43A H 0.823571 0.659934 0.688619 0.087 Uiso 1 1 calc R U . . .
H43B H 0.814836 0.554534 0.722840 0.087 Uiso 1 1 calc R U . . .
C62 C 0.2974(3) 0.2817(5) 0.69882(14) 0.0699(13) Uani 1 1 d . . . . .
H62A H 0.324336 0.199206 0.692806 0.084 Uiso 1 1 calc R U . . .
H62B H 0.314055 0.306716 0.726258 0.084 Uiso 1 1 calc R U . . .
C49 C 0.8234(3) 0.1076(4) 0.67291(15) 0.0665(12) Uani 1 1 d . . . . .
H49 H 0.878195 0.074442 0.680316 0.080 Uiso 1 1 calc R U . . .
C67 C 0.3056(3) 0.6247(5) 0.70113(14) 0.0713(13) Uani 1 1 d . . . . .
H67A H 0.263764 0.642970 0.720420 0.086 Uiso 1 1 calc R U . . .
H67B H 0.354832 0.596451 0.715902 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5163(3) 1.0875(6) 0.69480(15) 0.0721(14) Uani 1 1 d . . . . .
H33 H 0.509549 1.160663 0.711327 0.087 Uiso 1 1 calc R U . . .
C2 C 1.1591(2) -0.0188(4) 0.57571(14) 0.0600(11) Uani 1 1 d . . . . .
H2A H 1.185858 0.061741 0.567578 0.072 Uiso 1 1 calc R U . . .
H2B H 1.180964 -0.042482 0.602431 0.072 Uiso 1 1 calc R U . . .
C65 C 0.1843(3) 0.4877(5) 0.67157(14) 0.0680(12) Uani 1 1 d . . . . .
H65A H 0.155128 0.569307 0.676136 0.082 Uiso 1 1 calc R U . . .
H65B H 0.166283 0.454125 0.645224 0.082 Uiso 1 1 calc R U . . .
C10 C 1.0297(3) -0.1018(6) 0.71363(14) 0.0706(13) Uani 1 1 d . . . . .
H10 H 1.031500 -0.091405 0.741635 0.085 Uiso 1 1 calc R U . . .
C14 C 1.0208(3) 0.2368(4) 0.56736(15) 0.0679(12) Uani 1 1 d . . . . .
H14 H 0.965235 0.267469 0.560468 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5178(3) 0.6141(4) 0.56766(14) 0.0616(11) Uani 1 1 d . . . . .
H30 H 0.462985 0.579354 0.561179 0.074 Uiso 1 1 calc R U . . .
C46 C 0.6848(3) 0.3669(5) 0.66853(14) 0.0689(13) Uani 1 1 d . . . . .
H46A H 0.666368 0.399897 0.642176 0.083 Uiso 1 1 calc R U . . .
H46B H 0.656274 0.284766 0.673246 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5300(3) 0.9635(6) 0.71217(14) 0.0697(13) Uani 1 1 d . . . . .
H34 H 0.530819 0.954571 0.740215 0.084 Uiso 1 1 calc R U . . .
C48 C 0.8074(3) 0.2326(5) 0.69809(14) 0.0708(13) Uani 1 1 d . . . . .
H48A H 0.766052 0.215311 0.717721 0.085 Uiso 1 1 calc R U . . .
H48B H 0.857092 0.260767 0.712461 0.085 Uiso 1 1 calc R U . . .
C9 C 1.0138(3) -0.2260(6) 0.69674(16) 0.0778(15) Uani 1 1 d . . . . .
H9 H 1.004131 -0.297223 0.713628 0.093 Uiso 1 1 calc R U . . .
C4 C 1.1390(3) -0.2558(5) 0.55857(16) 0.0730(14) Uani 1 1 d . . . . .
H4A H 1.159934 -0.281065 0.585324 0.088 Uiso 1 1 calc R U . . .
H4B H 1.152390 -0.325383 0.539783 0.088 Uiso 1 1 calc R U . . .
C3 C 1.1792(3) -0.1284(5) 0.54595(15) 0.0699(13) Uani 1 1 d . . . . .
H3A H 1.159658 -0.104229 0.518864 0.084 Uiso 1 1 calc R U . . .
H3B H 1.237954 -0.140425 0.545561 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6749(3) 0.9777(5) 0.54336(15) 0.0704(13) Uani 1 1 d . . . . .
H26A H 0.733697 0.988675 0.542518 0.084 Uiso 1 1 calc R U . . .
H26B H 0.654491 0.952490 0.516515 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6359(3) 1.1065(5) 0.55560(16) 0.0717(13) Uani 1 1 d . . . . .
H25A H 0.649426 1.175009 0.536480 0.086 Uiso 1 1 calc R U . . .
H25B H 0.657317 1.132551 0.582202 0.086 Uiso 1 1 calc R U . . .
C44 C 0.7050(3) 0.5972(6) 0.69360(17) 0.0868(18) Uani 1 1 d . . . . .
H44A H 0.690240 0.661314 0.713864 0.104 Uiso 1 1 calc R U . . .
H44B H 0.687723 0.631094 0.667176 0.104 Uiso 1 1 calc R U . . .
C63 C 0.2057(3) 0.2596(6) 0.69692(17) 0.0841(17) Uani 1 1 d . . . . .
H63A H 0.189034 0.224372 0.670583 0.101 Uiso 1 1 calc R U . . .
H63B H 0.191267 0.195948 0.717384 0.101 Uiso 1 1 calc R U . . .
C64 C 0.1619(3) 0.3880(7) 0.70399(15) 0.0865(18) Uani 1 1 d . . . . .
H64A H 0.177389 0.422114 0.730624 0.104 Uiso 1 1 calc R U . . .
H64B H 0.103280 0.373461 0.702894 0.104 Uiso 1 1 calc R U . . .
C45 C 0.6620(3) 0.4676(7) 0.70129(15) 0.0884(19) Uani 1 1 d . . . . .
H45A H 0.603307 0.481017 0.700497 0.106 Uiso 1 1 calc R U . . .
H45B H 0.678398 0.434303 0.727913 0.106 Uiso 1 1 calc R U . . .
C38 C 0.5800(4) 0.5084(6) 0.55829(19) 0.0939(18) Uani 1 1 d . . . . .
H38A H 0.577923 0.490750 0.529706 0.141 Uiso 1 1 calc R U . . .
H38B H 0.567599 0.429246 0.572767 0.141 Uiso 1 1 calc R U . . .
H38C H 0.633721 0.538419 0.566456 0.141 Uiso 1 1 calc R U . . .
C16 C 1.0786(5) 0.3442(6) 0.5573(2) 0.118(3) Uani 1 1 d . . . . .
H16A H 1.072199 0.416538 0.575667 0.176 Uiso 1 1 calc R U . . .
H16B H 1.067232 0.373517 0.530044 0.176 Uiso 1 1 calc R U . . .
H16C H 1.133670 0.311750 0.559753 0.176 Uiso 1 1 calc R U . . .
C76 C 0.2634(5) 0.8609(7) 0.6807(2) 0.123(3) Uani 1 1 d . . . . .
H76A H 0.283968 0.937405 0.667336 0.184 Uiso 1 1 calc R U . . .
H76B H 0.257910 0.879730 0.708963 0.184 Uiso 1 1 calc R U . . .
H76C H 0.211019 0.837559 0.668766 0.184 Uiso 1 1 calc R U . . .
C57 C 0.7622(5) -0.0035(7) 0.6777(2) 0.121(3) Uani 1 1 d . . . . .
H57A H 0.707954 0.028983 0.671978 0.181 Uiso 1 1 calc R U . . .
H57B H 0.766192 -0.036322 0.704986 0.181 Uiso 1 1 calc R U . . .
H57C H 0.773937 -0.073446 0.659206 0.181 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
O2 H2 0.8200 . ?
O2 C6 1.418(4) . ?
O36 H36 0.8200 . ?
O36 C23 1.425(4) . ?
O55 H55 0.8200 . ?
O55 C42 1.434(4) . ?
O74 H74 0.8200 . ?
O74 C61 1.434(4) . ?
O75 C69 1.225(5) . ?
O56 C50 1.227(5) . ?
O1 C13 1.217(5) . ?
N58 C59 1.419(4) . ?
N58 C69 1.339(5) . ?
N58 C66 1.476(5) . ?
O37 C31 1.237(5) . ?
N1 C12 1.417(5) . ?
N1 C1 1.475(5) . ?
N1 C13 1.353(5) . ?
N39 C40 1.413(5) . ?
N39 C47 1.468(5) . ?
N39 C50 1.344(5) . ?
N20 C21 1.417(5) . ?
N20 C28 1.478(5) . ?
N20 C31 1.345(5) . ?
C59 C60 1.402(5) . ?
C59 C73 1.372(5) . ?
C40 C41 1.393(5) . ?
C40 C54 1.370(5) . ?
C41 C51 1.390(5) . ?
C41 C42 1.516(5) . ?
C60 C61 1.517(5) . ?
C60 C70 1.379(5) . ?
C21 C22 1.384(5) . ?
C21 C35 1.393(6) . ?
C23 C22 1.529(6) . ?
C23 C28 1.568(5) . ?
C23 C24 1.521(5) . ?
C12 C7 1.406(5) . ?
C12 C11 1.368(6) . ?
C73 H73 0.9300 . ?
C73 C72 1.390(6) . ?
C22 C32 1.384(6) . ?
C7 C6 1.541(5) . ?
C7 C8 1.373(6) . ?
C69 C68 1.513(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.388(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(6) . ?
C42 C47 1.559(6) . ?
C42 C43 1.524(5) . ?
C6 C1 1.568(5) . ?
C6 C5 1.522(5) . ?
C1 C15 1.546(6) . ?
C1 C2 1.528(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(6) . ?
C28 C29 1.537(6) . ?
C28 C27 1.541(5) . ?
C47 C46 1.547(6) . ?
C47 C48 1.535(6) . ?
C61 C66 1.562(6) . ?
C61 C62 1.518(5) . ?
C50 C49 1.518(6) . ?
C13 C14 1.508(6) . ?
C66 C67 1.539(6) . ?
C66 C65 1.536(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.547(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.392(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.538(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.519(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(7) . ?
C72 H72 0.9300 . ?
C72 C71 1.363(7) . ?
C31 C30 1.509(6) . ?
C53 H53 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.387(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.516(6) . ?
C71 H71 0.9300 . ?
C68 H68 0.9800 . ?
C68 C67 1.521(7) . ?
C68 C76 1.519(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.518(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.526(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.516(6) . ?
C49 H49 0.9800 . ?
C49 C48 1.544(7) . ?
C49 C57 1.520(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.397(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.528(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.527(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.398(8) . ?
C14 H14 0.9800 . ?
C14 C16 1.488(7) . ?
C30 H30 0.9800 . ?
C30 C38 1.518(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.544(7) . ?
C34 H34 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C9 H9 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.516(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.515(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.517(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.510(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 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
C6 O2 H2 109.5 . . ?
C23 O36 H36 109.5 . . ?
C42 O55 H55 109.5 . . ?
C61 O74 H74 109.5 . . ?
C59 N58 C66 108.3(3) . . ?
C69 N58 C59 130.7(3) . . ?
C69 N58 C66 115.9(3) . . ?
C12 N1 C1 109.9(3) . . ?
C13 N1 C12 129.9(3) . . ?
C13 N1 C1 115.4(3) . . ?
C40 N39 C47 109.2(3) . . ?
C50 N39 C40 130.3(3) . . ?
C50 N39 C47 115.3(3) . . ?
C21 N20 C28 109.4(3) . . ?
C31 N20 C21 131.0(3) . . ?
C31 N20 C28 115.1(3) . . ?
C60 C59 N58 108.6(3) . . ?
C73 C59 N58 128.6(3) . . ?
C73 C59 C60 122.8(3) . . ?
C41 C40 N39 108.0(3) . . ?
C54 C40 N39 128.9(3) . . ?
C54 C40 C41 123.1(3) . . ?
C40 C41 C42 109.9(3) . . ?
C51 C41 C40 118.8(4) . . ?
C51 C41 C42 131.0(3) . . ?
C59 C60 C61 109.2(3) . . ?
C70 C60 C59 118.8(4) . . ?
C70 C60 C61 131.6(3) . . ?
C22 C21 N20 108.7(3) . . ?
C22 C21 C35 122.7(4) . . ?
C35 C21 N20 128.7(4) . . ?
O36 C23 C22 108.8(3) . . ?
O36 C23 C28 112.1(3) . . ?
O36 C23 C24 104.0(3) . . ?
C22 C23 C28 100.2(3) . . ?
C24 C23 C22 117.5(3) . . ?
C24 C23 C28 114.4(3) . . ?
C7 C12 N1 108.1(3) . . ?
C11 C12 N1 129.4(4) . . ?
C11 C12 C7 122.6(4) . . ?
C59 C73 H73 121.6 . . ?
C59 C73 C72 116.8(4) . . ?
C72 C73 H73 121.6 . . ?
C21 C22 C23 109.9(3) . . ?
C32 C22 C21 119.1(4) . . ?
C32 C22 C23 130.5(4) . . ?
C12 C7 C6 109.4(3) . . ?
C8 C7 C12 119.0(4) . . ?
C8 C7 C6 131.2(4) . . ?
O75 C69 N58 124.5(4) . . ?
O75 C69 C68 127.7(4) . . ?
N58 C69 C68 107.8(4) . . ?
C40 C54 H54 121.4 . . ?
C40 C54 C53 117.2(3) . . ?
C53 C54 H54 121.4 . . ?
C41 C51 H51 120.5 . . ?
C41 C51 C52 119.1(4) . . ?
C52 C51 H51 120.5 . . ?
O55 C42 C41 108.7(3) . . ?
O55 C42 C47 112.6(3) . . ?
O55 C42 C43 104.0(3) . . ?
C41 C42 C47 100.1(3) . . ?
C41 C42 C43 117.1(4) . . ?
C43 C42 C47 114.7(4) . . ?
O2 C6 C7 108.8(3) . . ?
O2 C6 C1 112.9(3) . . ?
O2 C6 C5 104.2(3) . . ?
C7 C6 C1 100.2(3) . . ?
C5 C6 C7 116.2(3) . . ?
C5 C6 C1 114.8(3) . . ?
N1 C1 C6 101.9(3) . . ?
N1 C1 C15 102.4(3) . . ?
N1 C1 C2 108.8(3) . . ?
C15 C1 C6 116.5(3) . . ?
C2 C1 C6 112.0(3) . . ?
C2 C1 C15 113.7(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
N20 C28 C23 101.8(3) . . ?
N20 C28 C29 102.4(3) . . ?
N20 C28 C27 108.1(3) . . ?
C29 C28 C23 117.7(3) . . ?
C29 C28 C27 114.1(3) . . ?
C27 C28 C23 111.1(3) . . ?
N39 C47 C42 102.0(3) . . ?
N39 C47 C46 107.5(3) . . ?
N39 C47 C48 103.3(3) . . ?
C46 C47 C42 110.7(4) . . ?
C48 C47 C42 117.8(4) . . ?
C48 C47 C46 114.0(4) . . ?
O74 C61 C60 109.3(3) . . ?
O74 C61 C66 112.3(3) . . ?
O74 C61 C62 104.2(3) . . ?
C60 C61 C66 100.1(3) . . ?
C60 C61 C62 117.3(3) . . ?
C62 C61 C66 113.8(4) . . ?
O56 C50 N39 124.6(4) . . ?
O56 C50 C49 126.5(4) . . ?
N39 C50 C49 108.9(3) . . ?
O1 C13 N1 124.4(4) . . ?
O1 C13 C14 126.8(4) . . ?
N1 C13 C14 108.7(3) . . ?
N58 C66 C61 102.0(3) . . ?
N58 C66 C67 102.7(3) . . ?
N58 C66 C65 108.2(3) . . ?
C67 C66 C61 117.6(3) . . ?
C65 C66 C61 110.5(4) . . ?
C65 C66 C67 114.3(4) . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
C28 C29 C30 106.7(3) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C60 C70 H70 120.6 . . ?
C60 C70 C71 118.8(4) . . ?
C71 C70 H70 120.6 . . ?
C1 C15 H15A 110.4 . . ?
C1 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C14 C15 C1 106.6(3) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.5(3) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 118.0(4) . . ?
C10 C11 H11 121.0 . . ?
C73 C72 H72 119.2 . . ?
C71 C72 C73 121.6(4) . . ?
C71 C72 H72 119.2 . . ?
O37 C31 N20 124.5(4) . . ?
O37 C31 C30 126.1(4) . . ?
N20 C31 C30 109.3(3) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 C54 121.5(4) . . ?
C52 C53 H53 119.2 . . ?
C21 C35 H35 121.3 . . ?
C34 C35 C21 117.3(4) . . ?
C34 C35 H35 121.3 . . ?
C22 C32 H32 120.2 . . ?
C22 C32 C33 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 C6 114.8(3) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 121.1(4) . . ?
C72 C71 H71 119.5 . . ?
C69 C68 H68 108.1 . . ?
C69 C68 C67 105.7(4) . . ?
C69 C68 C76 110.7(4) . . ?
C67 C68 H68 108.1 . . ?
C76 C68 H68 108.1 . . ?
C76 C68 C67 115.8(5) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C26 C27 C28 113.4(3) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.0(4) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 C61 114.3(4) . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C50 C49 H49 108.7 . . ?
C50 C49 C48 104.1(3) . . ?
C50 C49 C57 111.3(4) . . ?
C48 C49 H49 108.7 . . ?
C57 C49 H49 108.7 . . ?
C57 C49 C48 115.2(5) . . ?
C66 C67 H67A 110.5 . . ?
C66 C67 H67B 110.5 . . ?
C68 C67 C66 106.4(4) . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
H67A C67 H67B 108.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.3(3) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C64 C65 C66 113.6(4) . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C13 C14 C15 104.7(3) . . ?
C13 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C16 C14 C13 112.1(5) . . ?
C16 C14 C15 115.9(5) . . ?
C16 C14 H14 107.9 . . ?
C29 C30 H30 108.5 . . ?
C31 C30 C29 103.6(3) . . ?
C31 C30 H30 108.5 . . ?
C31 C30 C38 111.6(4) . . ?
C38 C30 C29 115.9(4) . . ?
C38 C30 H30 108.5 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C45 C46 C47 113.1(4) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C47 C48 C49 106.5(4) . . ?
C47 C48 H48A 110.4 . . ?
C47 C48 H48B 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 C5 110.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 C2 109.7(4) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C25 C26 C27 109.8(4) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 C24 110.3(4) . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.2(5) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 C62 109.9(4) . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
C63 C64 C65 109.6(4) . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C44 C45 C46 109.3(4) . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C68 C76 H76A 109.5 . . ?
C68 C76 H76B 109.5 . . ?
C68 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C49 C57 H57A 109.5 . . ?
C49 C57 H57B 109.5 . . ?
C49 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C6 C1 N1 84.9(4) . . . . ?
O2 C6 C1 C15 -25.7(5) . . . . ?
O2 C6 C1 C2 -159.0(3) . . . . ?
O2 C6 C5 C4 166.4(4) . . . . ?
O36 C23 C22 C21 94.6(3) . . . . ?
O36 C23 C22 C32 -78.1(5) . . . . ?
O36 C23 C28 N20 -85.3(4) . . . . ?
O36 C23 C28 C29 25.6(5) . . . . ?
O36 C23 C28 C27 159.8(3) . . . . ?
O36 C23 C24 C25 -167.6(4) . . . . ?
O55 C42 C47 N39 -83.9(4) . . . . ?
O55 C42 C47 C46 162.0(3) . . . . ?
O55 C42 C47 C48 28.2(5) . . . . ?
O55 C42 C43 C44 -170.1(4) . . . . ?
O74 C61 C66 N58 83.1(4) . . . . ?
O74 C61 C66 C67 -28.2(5) . . . . ?
O74 C61 C66 C65 -162.0(3) . . . . ?
O74 C61 C62 C63 170.5(4) . . . . ?
O75 C69 C68 C67 -169.5(4) . . . . ?
O75 C69 C68 C76 64.4(6) . . . . ?
O56 C50 C49 C48 168.3(4) . . . . ?
O56 C50 C49 C57 -66.9(6) . . . . ?
O1 C13 C14 C15 -168.1(4) . . . . ?
O1 C13 C14 C16 65.4(6) . . . . ?
N58 C59 C60 C61 -6.9(4) . . . . ?
N58 C59 C60 C70 179.7(3) . . . . ?
N58 C59 C73 C72 -178.6(3) . . . . ?
N58 C69 C68 C67 10.5(4) . . . . ?
N58 C69 C68 C76 -115.6(5) . . . . ?
N58 C66 C67 C68 10.4(5) . . . . ?
N58 C66 C65 C64 161.3(4) . . . . ?
O37 C31 C30 C29 167.0(4) . . . . ?
O37 C31 C30 C38 -67.6(6) . . . . ?
N1 C12 C7 C6 -6.2(4) . . . . ?
N1 C12 C7 C8 179.7(3) . . . . ?
N1 C12 C11 C10 -179.5(3) . . . . ?
N1 C1 C15 C14 13.4(4) . . . . ?
N1 C1 C2 C3 160.7(4) . . . . ?
N1 C13 C14 C15 10.9(4) . . . . ?
N1 C13 C14 C16 -115.6(5) . . . . ?
N39 C40 C41 C51 -179.0(3) . . . . ?
N39 C40 C41 C42 6.5(4) . . . . ?
N39 C40 C54 C53 179.6(3) . . . . ?
N39 C47 C46 C45 -160.9(4) . . . . ?
N39 C47 C48 C49 -11.3(5) . . . . ?
N39 C50 C49 C48 -11.3(4) . . . . ?
N39 C50 C49 C57 113.4(5) . . . . ?
N20 C21 C22 C23 6.3(4) . . . . ?
N20 C21 C22 C32 180.0(3) . . . . ?
N20 C21 C35 C34 -179.6(4) . . . . ?
N20 C28 C29 C30 -15.0(4) . . . . ?
N20 C28 C27 C26 -160.6(4) . . . . ?
N20 C31 C30 C29 -12.5(4) . . . . ?
N20 C31 C30 C38 112.9(4) . . . . ?
C59 N58 C69 O75 24.7(6) . . . . ?
C59 N58 C69 C68 -155.3(3) . . . . ?
C59 N58 C66 C61 31.1(3) . . . . ?
C59 N58 C66 C67 153.3(3) . . . . ?
C59 N58 C66 C65 -85.4(4) . . . . ?
C59 C60 C61 O74 -93.1(3) . . . . ?
C59 C60 C61 C66 25.0(4) . . . . ?
C59 C60 C61 C62 148.7(3) . . . . ?
C59 C60 C70 C71 -1.7(5) . . . . ?
C59 C73 C72 C71 -0.2(6) . . . . ?
C40 N39 C47 C42 -30.2(3) . . . . ?
C40 N39 C47 C46 86.3(4) . . . . ?
C40 N39 C47 C48 -152.8(3) . . . . ?
C40 N39 C50 O56 -23.7(6) . . . . ?
C40 N39 C50 C49 156.0(3) . . . . ?
C40 C41 C51 C52 -0.5(5) . . . . ?
C40 C41 C42 O55 94.1(3) . . . . ?
C40 C41 C42 C47 -24.0(4) . . . . ?
C40 C41 C42 C43 -148.6(4) . . . . ?
C40 C54 C53 C52 -0.8(5) . . . . ?
C41 C40 C54 C53 -0.2(5) . . . . ?
C41 C51 C52 C53 -0.5(6) . . . . ?
C41 C42 C47 N39 31.3(3) . . . . ?
C41 C42 C47 C46 -82.8(3) . . . . ?
C41 C42 C47 C48 143.5(4) . . . . ?
C41 C42 C43 C44 70.0(6) . . . . ?
C60 C59 C73 C72 0.6(5) . . . . ?
C60 C61 C66 N58 -32.7(3) . . . . ?
C60 C61 C66 C67 -144.1(4) . . . . ?
C60 C61 C66 C65 82.1(3) . . . . ?
C60 C61 C62 C63 -68.5(6) . . . . ?
C60 C70 C71 C72 2.1(6) . . . . ?
C21 N20 C28 C23 -28.9(3) . . . . ?
C21 N20 C28 C29 -151.0(3) . . . . ?
C21 N20 C28 C27 88.2(4) . . . . ?
C21 N20 C31 O37 -23.3(6) . . . . ?
C21 N20 C31 C30 156.2(4) . . . . ?
C21 C22 C32 C33 0.4(6) . . . . ?
C21 C35 C34 C33 -0.8(6) . . . . ?
C23 C22 C32 C33 172.5(4) . . . . ?
C23 C28 C29 C30 -125.6(4) . . . . ?
C23 C28 C27 C26 -49.7(5) . . . . ?
C23 C24 C25 C26 53.9(5) . . . . ?
C12 N1 C1 C6 29.9(3) . . . . ?
C12 N1 C1 C15 150.8(3) . . . . ?
C12 N1 C1 C2 -88.6(4) . . . . ?
C12 N1 C13 O1 24.1(6) . . . . ?
C12 N1 C13 C14 -155.0(4) . . . . ?
C12 C7 C6 O2 -95.2(3) . . . . ?
C12 C7 C6 C1 23.4(3) . . . . ?
C12 C7 C6 C5 147.7(3) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C12 C11 C10 C9 -1.0(6) . . . . ?
C73 C59 C60 C61 173.8(3) . . . . ?
C73 C59 C60 C70 0.3(5) . . . . ?
C73 C72 C71 C70 -1.2(6) . . . . ?
C22 C21 C35 C34 -0.3(5) . . . . ?
C22 C23 C28 N20 29.9(3) . . . . ?
C22 C23 C28 C29 140.8(3) . . . . ?
C22 C23 C28 C27 -85.0(4) . . . . ?
C22 C23 C24 C25 72.1(5) . . . . ?
C22 C32 C33 C34 -1.4(6) . . . . ?
C7 C12 C11 C10 0.7(5) . . . . ?
C7 C6 C1 N1 -30.6(3) . . . . ?
C7 C6 C1 C15 -141.2(3) . . . . ?
C7 C6 C1 C2 85.5(4) . . . . ?
C7 C6 C5 C4 -74.0(5) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C69 N58 C59 C60 136.9(4) . . . . ?
C69 N58 C59 C73 -43.8(6) . . . . ?
C69 N58 C66 C61 -126.4(3) . . . . ?
C69 N58 C66 C67 -4.2(4) . . . . ?
C69 N58 C66 C65 117.1(4) . . . . ?
C69 C68 C67 C66 -12.8(5) . . . . ?
C54 C40 C41 C51 0.9(5) . . . . ?
C54 C40 C41 C42 -173.6(3) . . . . ?
C51 C41 C42 O55 -79.5(5) . . . . ?
C51 C41 C42 C47 162.4(4) . . . . ?
C51 C41 C42 C43 37.8(6) . . . . ?
C51 C52 C53 C54 1.2(6) . . . . ?
C42 C41 C51 C52 172.6(4) . . . . ?
C42 C47 C46 C45 -50.4(5) . . . . ?
C42 C47 C48 C49 -122.7(4) . . . . ?
C42 C43 C44 C45 54.9(6) . . . . ?
C6 C7 C8 C9 -172.1(4) . . . . ?
C6 C1 C15 C14 123.7(4) . . . . ?
C6 C1 C2 C3 48.8(5) . . . . ?
C6 C5 C4 C3 -52.4(5) . . . . ?
C1 N1 C12 C7 -15.6(4) . . . . ?
C1 N1 C12 C11 164.5(4) . . . . ?
C1 N1 C13 O1 176.7(4) . . . . ?
C1 N1 C13 C14 -2.3(4) . . . . ?
C1 C6 C5 C4 42.4(5) . . . . ?
C1 C15 C14 C13 -15.0(5) . . . . ?
C1 C15 C14 C16 109.1(6) . . . . ?
C1 C2 C3 C4 -59.6(5) . . . . ?
C28 N20 C21 C22 15.1(4) . . . . ?
C28 N20 C21 C35 -165.5(4) . . . . ?
C28 N20 C31 O37 -176.4(3) . . . . ?
C28 N20 C31 C30 3.1(4) . . . . ?
C28 C23 C22 C21 -23.2(4) . . . . ?
C28 C23 C22 C32 164.2(4) . . . . ?
C28 C23 C24 C25 -45.0(5) . . . . ?
C28 C29 C30 C31 16.9(4) . . . . ?
C28 C29 C30 C38 -105.7(5) . . . . ?
C28 C27 C26 C25 59.9(5) . . . . ?
C47 N39 C40 C41 15.7(4) . . . . ?
C47 N39 C40 C54 -164.1(3) . . . . ?
C47 N39 C50 O56 -175.2(3) . . . . ?
C47 N39 C50 C49 4.5(4) . . . . ?
C47 C42 C43 C44 -46.8(6) . . . . ?
C47 C46 C45 C44 59.9(6) . . . . ?
C61 C60 C70 C71 -173.3(4) . . . . ?
C61 C66 C67 C68 121.4(4) . . . . ?
C61 C66 C65 C64 50.5(5) . . . . ?
C61 C62 C63 C64 -55.5(6) . . . . ?
C50 N39 C40 C41 -137.1(4) . . . . ?
C50 N39 C40 C54 43.1(6) . . . . ?
C50 N39 C47 C42 127.2(3) . . . . ?
C50 N39 C47 C46 -116.4(4) . . . . ?
C50 N39 C47 C48 4.5(4) . . . . ?
C50 C49 C48 C47 13.7(5) . . . . ?
C13 N1 C12 C7 138.2(4) . . . . ?
C13 N1 C12 C11 -41.7(6) . . . . ?
C13 N1 C1 C6 -128.1(3) . . . . ?
C13 N1 C1 C15 -7.2(4) . . . . ?
C13 N1 C1 C2 113.4(4) . . . . ?
C66 N58 C59 C60 -16.0(4) . . . . ?
C66 N58 C59 C73 163.2(3) . . . . ?
C66 N58 C69 O75 176.0(3) . . . . ?
C66 N58 C69 C68 -4.0(4) . . . . ?
C66 C61 C62 C63 47.8(6) . . . . ?
C66 C65 C64 C63 -59.5(6) . . . . ?
C29 C28 C27 C26 86.2(5) . . . . ?
C70 C60 C61 O74 79.2(5) . . . . ?
C70 C60 C61 C66 -162.7(4) . . . . ?
C70 C60 C61 C62 -39.0(6) . . . . ?
C15 C1 C2 C3 -85.9(5) . . . . ?
C24 C23 C22 C21 -147.7(3) . . . . ?
C24 C23 C22 C32 39.6(5) . . . . ?
C24 C23 C28 N20 156.6(3) . . . . ?
C24 C23 C28 C29 -92.6(4) . . . . ?
C24 C23 C28 C27 41.6(4) . . . . ?
C11 C12 C7 C6 173.7(3) . . . . ?
C11 C12 C7 C8 -0.5(5) . . . . ?
C11 C10 C9 C8 1.2(7) . . . . ?
C31 N20 C21 C22 -139.1(4) . . . . ?
C31 N20 C21 C35 40.3(6) . . . . ?
C31 N20 C28 C23 129.9(3) . . . . ?
C31 N20 C28 C29 7.7(4) . . . . ?
C31 N20 C28 C27 -113.1(4) . . . . ?
C35 C21 C22 C23 -173.2(3) . . . . ?
C35 C21 C22 C32 0.5(5) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C8 C7 C6 O2 78.0(5) . . . . ?
C8 C7 C6 C1 -163.4(4) . . . . ?
C8 C7 C6 C5 -39.1(5) . . . . ?
C5 C6 C1 N1 -155.9(3) . . . . ?
C5 C6 C1 C15 93.6(4) . . . . ?
C5 C6 C1 C2 -39.8(5) . . . . ?
C5 C4 C3 C2 59.8(5) . . . . ?
C27 C28 C29 C30 101.6(4) . . . . ?
C27 C26 C25 C24 -60.2(5) . . . . ?
C43 C42 C47 N39 157.5(3) . . . . ?
C43 C42 C47 C46 43.4(5) . . . . ?
C43 C42 C47 C48 -90.3(4) . . . . ?
C43 C44 C45 C46 -60.2(5) . . . . ?
C62 C61 C66 N58 -158.7(3) . . . . ?
C62 C61 C66 C67 89.9(4) . . . . ?
C62 C61 C66 C65 -43.9(4) . . . . ?
C62 C63 C64 C65 59.7(5) . . . . ?
C67 C66 C65 C64 -84.9(5) . . . . ?
C2 C1 C15 C14 -103.8(4) . . . . ?
C65 C66 C67 C68 -106.6(4) . . . . ?
C46 C47 C48 C49 105.0(4) . . . . ?
C48 C47 C46 C45 85.3(5) . . . . ?
C76 C68 C67 C66 110.1(5) . . . . ?
C57 C49 C48 C47 -108.5(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.395
####################################################################### 
# 
# 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_7726
_database_code_depnum_ccdc_archive 'CCDC 2338950'
loop_
_audit_author_name
_audit_author_address
'Huawen Huang'
;Xiangtan University
China
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H15 N O2'
_chemical_formula_sum            'C13 H15 N O2'
_chemical_formula_weight         217.26
_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                   19.4445(16)
_cell_length_b                   8.0850(5)
_cell_length_c                   15.4094(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.936(10)
_cell_angle_gamma                90
_cell_volume                     2247.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.3420
_cell_measurement_theta_min      2.6240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  21.00   1.00    2.50    --   11.90 -38.00  60.00   35
  2  ω    -17.00  24.00   1.00    2.50    --  -11.27 -99.00  60.00   41
  3  ω    -21.00  79.00   1.00    2.50    --   11.90  19.00 -60.00  100
  4  ω     -9.00  28.00   1.00    2.50    --   11.90 -57.00 -90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162688000
_diffrn_orient_matrix_UB_12      -0.0787061000
_diffrn_orient_matrix_UB_13      0.0146824000
_diffrn_orient_matrix_UB_21      -0.0344886000
_diffrn_orient_matrix_UB_22      -0.0384523000
_diffrn_orient_matrix_UB_23      -0.0253384000
_diffrn_orient_matrix_UB_31      0.0096186000
_diffrn_orient_matrix_UB_32      -0.0045264000
_diffrn_orient_matrix_UB_33      -0.0400485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                3149
_reflns_number_total             3955
_reflns_odcompleteness_completeness 99.92
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.082
_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)+(0.1114P)²+4.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C00L(H00A,H00B,H00C), C24(H24A,H24B,
 H24C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.52526(15) 0.1914(4) 0.57454(18) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.37997(14) -0.0368(4) 0.26565(17) 0.0311(7) Uani 1 1 d . . . . .
H2 H 0.402970 -0.084110 0.315089 0.047 Uiso 1 1 calc R U . . .
N1 N 0.43496(16) 0.2385(4) 0.4311(2) 0.0233(7) Uani 1 1 d . . . . .
C1 C 0.3224(2) 0.1172(5) 0.3562(2) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.2556(2) 0.0463(5) 0.3502(3) 0.0312(9) Uani 1 1 d . . . . .
H2A H 0.223664 0.000368 0.294367 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2376(2) 0.0453(5) 0.4292(3) 0.0326(9) Uani 1 1 d . . . . .
H3 H 0.193129 -0.001888 0.426021 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2849(2) 0.1135(5) 0.5128(3) 0.0305(9) Uani 1 1 d . . . . .
H4 H 0.271317 0.111893 0.564640 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3520(2) 0.1842(5) 0.5205(3) 0.0273(8) Uani 1 1 d . . . . .
H5 H 0.383704 0.230718 0.576328 0.033 Uiso 1 1 calc R U . . .
C6 C 0.36964(19) 0.1823(5) 0.4414(2) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.5061(2) 0.2148(5) 0.4901(3) 0.0259(8) Uani 1 1 d . . . . .
C8 C 0.5552(2) 0.2257(5) 0.4336(3) 0.0306(9) Uani 1 1 d . . . . .
H8 H 0.590451 0.133375 0.450582 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5011(2) 0.2042(5) 0.3319(3) 0.0321(9) Uani 1 1 d . . . . .
H9A H 0.502114 0.091183 0.311353 0.039 Uiso 1 1 calc R U . . .
H9B H 0.514227 0.277637 0.290807 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4237(2) 0.2473(5) 0.3309(2) 0.0254(8) Uani 1 1 d . . . . .
C11 C 0.3586(2) 0.1233(5) 0.2846(2) 0.0270(9) Uani 1 1 d . . . . .
H11 H 0.323784 0.171408 0.226467 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3981(2) 0.4223(5) 0.2952(3) 0.0343(9) Uani 1 1 d . . . . .
H12A H 0.435940 0.500328 0.328597 0.051 Uiso 1 1 calc R U . . .
H12B H 0.353331 0.447681 0.305058 0.051 Uiso 1 1 calc R U . . .
H12C H 0.388965 0.428444 0.229614 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5980(3) 0.3889(6) 0.4529(3) 0.0452(12) Uani 1 1 d . . . . .
H13A H 0.629176 0.395112 0.517954 0.068 Uiso 1 1 calc R U . . .
H13B H 0.563598 0.479569 0.437099 0.068 Uiso 1 1 calc R U . . .
H13C H 0.627993 0.394609 0.415671 0.068 Uiso 1 1 calc R U . . .
O3 O 0.18568(13) 0.3710(3) 0.60319(17) 0.0273(6) Uani 1 1 d . . . . .
H3A H 0.144298 0.380893 0.605106 0.041 Uiso 1 1 calc R U . . .
O4 O -0.04273(13) 0.6337(3) 0.40083(18) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.08162(15) 0.6037(4) 0.43607(19) 0.0204(7) Uani 1 1 d . . . . .
C00C C 0.01054(19) 0.5528(5) 0.4000(2) 0.0224(8) Uani 1 1 d . . . . .
C00L C 0.1764(2) 0.5311(5) 0.3720(3) 0.0332(9) Uani 1 1 d . . . . .
H00A H 0.140603 0.539719 0.309240 0.050 Uiso 1 1 calc R U . . .
H00B H 0.213127 0.450178 0.374031 0.050 Uiso 1 1 calc R U . . .
H00C H 0.199910 0.636380 0.391592 0.050 Uiso 1 1 calc R U . . .
C14 C 0.11388(18) 0.7234(4) 0.5062(2) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.08527(19) 0.8751(4) 0.5169(2) 0.0226(8) Uani 1 1 d . . . . .
H15 H 0.039806 0.912438 0.474818 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1281(2) 0.9697(5) 0.5942(3) 0.0277(8) Uani 1 1 d . . . . .
H16 H 0.110588 1.071709 0.604992 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1965(2) 0.9127(5) 0.6550(3) 0.0292(9) Uani 1 1 d . . . . .
H17 H 0.224263 0.978326 0.705452 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2245(2) 0.7608(5) 0.6427(3) 0.0267(8) Uani 1 1 d . . . . .
H18 H 0.270466 0.724646 0.684058 0.032 Uiso 1 1 calc R U . . .
C19 C 0.18248(19) 0.6637(5) 0.5671(2) 0.0227(8) Uani 1 1 d . . . . .
C20 C 0.19460(19) 0.4879(4) 0.5404(2) 0.0236(8) Uani 1 1 d . . . . .
H20 H 0.244924 0.478656 0.540617 0.028 Uiso 1 1 calc R U . . .
C21 C 0.13779(19) 0.4788(5) 0.4371(2) 0.0243(8) Uani 1 1 d . . . . .
C22 C 0.0895(2) 0.3227(5) 0.4034(3) 0.0295(9) Uani 1 1 d . . . . .
H22A H 0.104152 0.262127 0.358760 0.035 Uiso 1 1 calc R U . . .
H22B H 0.094866 0.250676 0.455881 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0091(2) 0.3826(5) 0.3573(3) 0.0282(9) Uani 1 1 d . . . . .
H23 H -0.023380 0.309525 0.375603 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0208(3) 0.3978(6) 0.2508(3) 0.0421(11) Uani 1 1 d . . . . .
H24A H -0.069772 0.444147 0.229203 0.063 Uiso 1 1 calc R U . . .
H24B H -0.022524 0.290324 0.223590 0.063 Uiso 1 1 calc R U . . .
H24C H 0.011185 0.468570 0.232636 0.063 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
O1 C7 1.228(4) . ?
O2 H2 0.8200 . ?
O2 C11 1.422(5) . ?
N1 C6 1.413(4) . ?
N1 C7 1.356(5) . ?
N1 C10 1.478(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.394(5) . ?
C1 C11 1.515(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C7 C8 1.515(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.537(5) . ?
C8 C13 1.529(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.538(5) . ?
C10 C11 1.562(5) . ?
C10 C12 1.532(6) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O3 H3A 0.8200 . ?
O3 C20 1.409(4) . ?
O4 C00C 1.229(4) . ?
N2 C00C 1.347(4) . ?
N2 C14 1.411(4) . ?
N2 C21 1.484(4) . ?
C00C C23 1.521(5) . ?
C00L H00A 0.9600 . ?
C00L H00B 0.9600 . ?
C00L H00C 0.9600 . ?
C00L C21 1.520(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C20 1.523(5) . ?
C20 H20 0.9800 . ?
C20 C21 1.564(5) . ?
C21 C22 1.542(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.535(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.527(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
C11 O2 H2 109.5 . . ?
C6 N1 C10 110.1(3) . . ?
C7 N1 C6 127.9(3) . . ?
C7 N1 C10 115.0(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 C11 130.0(3) . . ?
C6 C1 C11 110.5(3) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.5 . . ?
C6 C5 C4 117.0(4) . . ?
C6 C5 H5 121.5 . . ?
C1 C6 N1 108.6(3) . . ?
C5 C6 N1 128.6(3) . . ?
C5 C6 C1 122.7(3) . . ?
O1 C7 N1 124.2(3) . . ?
O1 C7 C8 127.7(3) . . ?
N1 C7 C8 108.1(3) . . ?
C7 C8 H8 109.3 . . ?
C7 C8 C9 103.9(3) . . ?
C7 C8 C13 110.6(3) . . ?
C9 C8 H8 109.3 . . ?
C13 C8 H8 109.3 . . ?
C13 C8 C9 114.3(4) . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C8 C9 C10 106.3(3) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
N1 C10 C9 102.4(3) . . ?
N1 C10 C11 103.0(3) . . ?
N1 C10 C12 108.7(3) . . ?
C9 C10 C11 118.8(3) . . ?
C12 C10 C9 113.5(3) . . ?
C12 C10 C11 109.2(3) . . ?
O2 C11 C1 111.8(3) . . ?
O2 C11 C10 115.4(3) . . ?
O2 C11 H11 109.1 . . ?
C1 C11 C10 101.9(3) . . ?
C1 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 O3 H3A 109.5 . . ?
C00C N2 C14 128.3(3) . . ?
C00C N2 C21 115.7(3) . . ?
C14 N2 C21 110.1(3) . . ?
O4 C00C N2 124.8(3) . . ?
O4 C00C C23 127.3(3) . . ?
N2 C00C C23 107.8(3) . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C21 C00L H00A 109.5 . . ?
C21 C00L H00B 109.5 . . ?
C21 C00L H00C 109.5 . . ?
C15 C14 N2 128.1(3) . . ?
C15 C14 C19 123.4(3) . . ?
C19 C14 N2 108.5(3) . . ?
C14 C15 H15 121.6 . . ?
C14 C15 C16 116.7(3) . . ?
C16 C15 H15 121.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(4) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.5(3) . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C20 110.2(3) . . ?
C18 C19 C14 118.9(3) . . ?
C18 C19 C20 130.7(3) . . ?
O3 C20 C19 111.7(3) . . ?
O3 C20 H20 109.0 . . ?
O3 C20 C21 116.5(3) . . ?
C19 C20 H20 109.0 . . ?
C19 C20 C21 101.4(3) . . ?
C21 C20 H20 109.0 . . ?
N2 C21 C00L 110.3(3) . . ?
N2 C21 C20 102.5(3) . . ?
N2 C21 C22 101.6(3) . . ?
C00L C21 C20 108.9(3) . . ?
C00L C21 C22 113.2(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 C21 106.5(3) . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C00C C23 C22 103.5(3) . . ?
C00C C23 H23 109.3 . . ?
C00C C23 C24 109.3(3) . . ?
C22 C23 H23 109.3 . . ?
C24 C23 C22 115.8(3) . . ?
C24 C23 H23 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 163.8(4) . . . . ?
O1 C7 C8 C13 -73.1(5) . . . . ?
N1 C7 C8 C9 -17.2(4) . . . . ?
N1 C7 C8 C13 105.9(4) . . . . ?
N1 C10 C11 O2 -98.8(3) . . . . ?
N1 C10 C11 C1 22.6(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C1 C6 N1 176.9(3) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C1 C11 O2 -66.0(5) . . . . ?
C2 C1 C11 C10 170.2(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 N1 -177.0(4) . . . . ?
C4 C5 C6 C1 1.7(6) . . . . ?
C6 N1 C7 O1 -26.4(6) . . . . ?
C6 N1 C7 C8 154.7(3) . . . . ?
C6 N1 C10 C9 -146.9(3) . . . . ?
C6 N1 C10 C11 -23.1(4) . . . . ?
C6 N1 C10 C12 92.7(3) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C1 C11 O2 107.9(4) . . . . ?
C6 C1 C11 C10 -16.0(4) . . . . ?
C7 N1 C6 C1 -135.2(4) . . . . ?
C7 N1 C6 C5 43.7(6) . . . . ?
C7 N1 C10 C9 6.4(4) . . . . ?
C7 N1 C10 C11 130.2(3) . . . . ?
C7 N1 C10 C12 -114.0(4) . . . . ?
C7 C8 C9 C10 20.8(4) . . . . ?
C8 C9 C10 N1 -16.7(4) . . . . ?
C8 C9 C10 C11 -129.2(3) . . . . ?
C8 C9 C10 C12 100.3(4) . . . . ?
C9 C10 C11 O2 13.5(5) . . . . ?
C9 C10 C11 C1 134.8(3) . . . . ?
C10 N1 C6 C1 13.8(4) . . . . ?
C10 N1 C6 C5 -167.4(4) . . . . ?
C10 N1 C7 O1 -174.0(3) . . . . ?
C10 N1 C7 C8 7.0(4) . . . . ?
C11 C1 C2 C3 174.5(4) . . . . ?
C11 C1 C6 N1 2.3(4) . . . . ?
C11 C1 C6 C5 -176.6(3) . . . . ?
C12 C10 C11 O2 145.8(3) . . . . ?
C12 C10 C11 C1 -92.8(3) . . . . ?
C13 C8 C9 C10 -99.9(4) . . . . ?
O3 C20 C21 N2 95.8(3) . . . . ?
O3 C20 C21 C00L -147.4(3) . . . . ?
O3 C20 C21 C22 -15.3(4) . . . . ?
O4 C00C C23 C22 -162.7(3) . . . . ?
O4 C00C C23 C24 73.4(5) . . . . ?
N2 C00C C23 C22 18.6(4) . . . . ?
N2 C00C C23 C24 -105.3(4) . . . . ?
N2 C14 C15 C16 178.7(3) . . . . ?
N2 C14 C19 C18 -179.6(3) . . . . ?
N2 C14 C19 C20 -4.4(4) . . . . ?
N2 C21 C22 C23 17.5(3) . . . . ?
C00C N2 C14 C15 -42.2(5) . . . . ?
C00C N2 C14 C19 137.5(3) . . . . ?
C00C N2 C21 C00L 114.1(3) . . . . ?
C00C N2 C21 C20 -130.1(3) . . . . ?
C00C N2 C21 C22 -6.2(4) . . . . ?
C00L C21 C22 C23 -100.7(3) . . . . ?
C14 N2 C00C O4 23.2(6) . . . . ?
C14 N2 C00C C23 -158.1(3) . . . . ?
C14 N2 C21 C00L -90.5(3) . . . . ?
C14 N2 C21 C20 25.3(3) . . . . ?
C14 N2 C21 C22 149.2(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C14 C19 C20 O3 -105.5(3) . . . . ?
C14 C19 C20 C21 19.2(3) . . . . ?
C15 C14 C19 C18 0.1(5) . . . . ?
C15 C14 C19 C20 175.3(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
C17 C18 C19 C20 -173.7(3) . . . . ?
C18 C19 C20 O3 69.0(5) . . . . ?
C18 C19 C20 C21 -166.3(3) . . . . ?
C19 C14 C15 C16 -1.0(5) . . . . ?
C19 C20 C21 N2 -25.6(3) . . . . ?
C19 C20 C21 C00L 91.2(3) . . . . ?
C19 C20 C21 C22 -136.7(3) . . . . ?
C20 C21 C22 C23 129.1(3) . . . . ?
C21 N2 C00C O4 173.3(3) . . . . ?
C21 N2 C00C C23 -8.0(4) . . . . ?
C21 N2 C14 C15 166.4(3) . . . . ?
C21 N2 C14 C19 -13.9(4) . . . . ?
C21 C22 C23 C00C -22.2(4) . . . . ?
C21 C22 C23 C24 97.4(4) . . . . ?

_olex2_date_sample_data_collection 2021-06-07
_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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.515
