# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_1632
_database_code_depnum_ccdc_archive 'CCDC 2052179'
loop_
_audit_author_name
_audit_author_address
'Ping Lu'
;Fudan University
China
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 N O3'
_chemical_formula_sum            'C13 H19 N O3'
_chemical_formula_weight         237.29
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.39900(10)
_cell_length_b                   8.39510(10)
_cell_length_c                   27.1789(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1231.89(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19204
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.1290
_cell_measurement_theta_min      4.8580
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26729
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.564
_diffrn_reflns_theta_min         5.515
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   8.00   1.00    1.00    --    0.00 -82.00 -30.00   39
  2  ω     56.00  89.00   1.00    1.00    --    0.00  38.00 -90.00   33
  3  ω    -89.00 -47.00   1.00    1.00    --    0.00 -19.00-180.00   42
  4  ω    -24.00  23.00   1.00    1.00    --    0.00 -19.00 -30.00   47
  5  ω    -30.00   0.00   1.00    1.00    --    0.00  77.00  60.00   30
  6  ω     28.00  54.00   1.00    1.00    --    0.00  57.00 -30.00   26
  7  ω    -19.00  21.00   1.00    1.00    --    0.00  38.00 -90.00   40
  8  ω     22.00  88.00   1.00    1.00    --    0.00  77.00  60.00   66
  9  ω     -9.00  16.00   1.00    1.00    --    0.00  57.00 -30.00   25
 10  ω    -61.00 -36.00   1.00    1.00    --    0.00 -82.00 -30.00   25
 11  ω     64.00  89.00   1.00    1.00    --    0.00  38.00 120.00   25
 12  ω    -16.00  22.00   1.00    1.00    --    0.00 -19.00-180.00   38
 13  ω    -16.00  55.00   1.00    1.00    --    0.00  38.00 120.00   71
 14  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 15  ω     65.00 102.00   1.00    1.00    --   95.80  77.00 -30.00   37
 16  ω    112.00 185.00   1.00    1.00    --   95.80  75.00 -89.25   73
 17  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-180.00   26
 18  ω     75.00 107.00   1.00    1.00    --   95.80  45.00 -60.00   32
 19  ω     66.00  92.00   1.00    1.00    --   95.80  75.00 -89.25   26
 20  ω     65.00  90.00   1.00    1.00    --   95.80  76.00 137.89   25
 21  ω     66.00 126.00   1.00    1.00    --   95.80 -77.00-120.00   60
 22  ω     19.00  61.00   1.00    1.00    --   95.80 -77.00-120.00   42
 23  ω     75.00 106.00   1.00    1.00    --   95.80  45.00  60.00   31
 24  ω     76.00 105.00   1.00    1.00    --   95.80  45.00  90.00   29
 25  ω     73.00  99.00   1.00    1.00    --   95.80  82.00 -30.00   26
 26  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 27  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 28  ω      8.00  36.00   1.00    1.00    --   95.80 -61.00 150.00   28
 29  ω     41.00 119.00   1.00    1.00    --   95.80 -61.00 150.00   78
 30  ω     73.00 138.00   1.00    1.00    --   95.80  61.00 -60.00   65
 31  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00  90.00  122
 32  ω    137.00 182.00   1.00    1.00    --   95.80  82.00 -60.00   45
 33  ω     64.00  95.00   1.00    1.00    --   95.80  82.00 -60.00   31
 34  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 35  ω    159.00 185.00   1.00    1.00    --   95.80  70.00  90.40   26
 36  ω     71.00 173.00   1.00    1.00    --   95.80  61.00-150.00  102
 37  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 38  ω    135.00 175.00   1.00    1.00    --   95.80  77.00-120.00   40
 39  ω    135.00 167.00   1.00    1.00    --   95.80  45.00   0.00   32
 40  ω     75.00 100.00   1.00    1.00    --   95.80  45.00   0.00   25
 41  ω     65.00  94.00   1.00    1.00    --   95.80  77.00-150.00   29
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-180.00   26
 43  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 44  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  30.00   26
 45  ω    107.00 185.00   1.00    1.00    --   95.80  82.00  30.00   78
 46  ω     76.00 155.00   1.00    1.00    --   95.80  45.00 -90.00   79
 47  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 48  ω     95.00 121.00   1.00    1.00    --   95.80 -82.00 -60.00   26
 49  ω     26.00 123.00   1.00    1.00    --   95.80 -82.00 -30.00   97
 50  ω    113.00 185.00   1.00    1.00    --   95.80  45.00  90.00   72
 51  ω    148.00 179.00   1.00    1.00    --   95.80  82.00  60.00   31
 52  ω     65.00  91.00   1.00    1.00    --   95.80  82.00  60.00   26
 53  ω     73.00 183.00   1.00    1.00    --   95.80  61.00-180.00  110
 54  ω     76.00 128.00   1.00    1.00    --   95.80  45.00  30.00   52
 55  ω    136.00 162.00   1.00    1.00    --   95.80  45.00  30.00   26
 56  ω     75.00 183.00   1.00    1.00    --   95.80  45.00 120.00  108
 57  ω     72.00  98.00   1.00    1.00    --   95.80  61.00  30.00   26
 58  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 59  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-120.00   26
 60  ω     76.00 102.00   1.00    1.00    --   95.80  30.00 -90.00   26
 61  ω     78.00 112.00   1.00    1.00    --   95.80  30.00  30.00   34
 62  ω     75.00 100.00   1.00    1.00    --   95.80  45.00-180.00   25
 63  ω     68.00  94.00   1.00    1.00    --   95.80  70.00  90.40   26
 64  ω    142.00 180.00   1.00    1.00    --   95.80  63.00 133.84   38
 65  ω     74.00 100.00   1.00    1.00    --   95.80  61.00 150.00   26
 66  ω    139.00 179.00   1.00    1.00    --   95.80  61.00 150.00   40
 67  ω     70.00  96.00   1.00    1.00    --   95.80  63.00 133.84   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096249000
_diffrn_orient_matrix_UB_12      -0.1557052000
_diffrn_orient_matrix_UB_13      -0.0298996000
_diffrn_orient_matrix_UB_21      -0.0604654000
_diffrn_orient_matrix_UB_22      -0.0935513000
_diffrn_orient_matrix_UB_23      0.0472474000
_diffrn_orient_matrix_UB_31      -0.2788445000
_diffrn_orient_matrix_UB_32      0.0256596000
_diffrn_orient_matrix_UB_33      -0.0092361000
_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         0.668
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2461
_reflns_number_total             2491
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+0.1954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0734
_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:
 C7(H7), C10(H10), C1(H1), C4(H4), C5(H5), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0769(2) 0.25558(12) 0.32735(4) 0.0281(2) Uani 1 1 d . . . . .
O3 O 0.0932(3) 0.96508(14) 0.38060(4) 0.0379(3) Uani 1 1 d . . . . .
H3 H 0.070846 1.054147 0.369038 0.057 Uiso 1 1 calc GR . . . .
O2 O 0.5177(3) 0.66034(15) 0.25955(4) 0.0395(3) Uani 1 1 d . . . . .
N1 N 0.2653(3) 0.45717(14) 0.28470(4) 0.0238(3) Uani 1 1 d . . . . .
C8 C 0.2493(3) 0.34783(15) 0.32232(5) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.4716(3) 0.36553(16) 0.35516(5) 0.0229(3) Uani 1 1 d . . . . .
H7 H 0.580816 0.274212 0.349307 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4026(3) 0.36629(18) 0.41006(5) 0.0263(3) Uani 1 1 d . . . . .
H6A H 0.251839 0.427163 0.414862 0.032 Uiso 1 1 calc R . . . .
H6B H 0.372610 0.258100 0.421078 0.032 Uiso 1 1 calc R . . . .
C10 C 0.6047(3) 0.51621(17) 0.33611(5) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.776039 0.488523 0.327816 0.029 Uiso 1 1 calc R . . . .
C9 C 0.4669(3) 0.55657(18) 0.28909(5) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.6069(3) 0.65688(17) 0.37185(5) 0.0246(3) Uani 1 1 d . . . . .
H1 H 0.728476 0.736332 0.361132 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6474(3) 0.61626(19) 0.42743(6) 0.0278(3) Uani 1 1 d . . . . .
H4 H 0.805716 0.657518 0.439644 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6123(3) 0.43987(19) 0.44028(5) 0.0292(3) Uani 1 1 d . . . . .
H5 H 0.765500 0.384088 0.431530 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3219(3) 0.90341(18) 0.36322(6) 0.0310(4) Uani 1 1 d . . . . .
H11A H 0.456753 0.972799 0.373079 0.037 Uiso 1 1 calc R . . . .
H11B H 0.320019 0.897414 0.327584 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3588(3) 0.73949(18) 0.38477(5) 0.0254(3) Uani 1 1 d . . . . .
H2 H 0.217718 0.670122 0.377282 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4297(4) 0.7290(2) 0.43992(6) 0.0330(4) Uani 1 1 d . . . . .
H3A H 0.481846 0.829919 0.453848 0.040 Uiso 1 1 calc R . . . .
H3B H 0.303121 0.679722 0.460181 0.040 Uiso 1 1 calc R . . . .
C13 C 0.0993(3) 0.4596(2) 0.24231(5) 0.0309(3) Uani 1 1 d . . . . .
H13A H 0.194252 0.448125 0.212659 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.011245 0.558905 0.241546 0.046 Uiso 1 1 calc GR . . . .
H13C H -0.016736 0.373346 0.244858 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.5702(5) 0.4164(2) 0.49536(6) 0.0435(5) Uani 1 1 d . . . . .
H12A H 0.420214 0.469287 0.504998 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.707237 0.460455 0.513284 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.556728 0.304688 0.502416 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.2184(19) . ?
O3 H3 0.8200 . ?
O3 C11 1.420(2) . ?
O2 C9 1.2159(19) . ?
N1 C8 1.3768(18) . ?
N1 C9 1.377(2) . ?
N1 C13 1.460(2) . ?
C8 C7 1.503(2) . ?
C7 H7 0.9800 . ?
C7 C6 1.538(2) . ?
C7 C10 1.544(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.529(2) . ?
C10 H10 0.9800 . ?
C10 C9 1.517(2) . ?
C10 C1 1.529(2) . ?
C1 H1 0.9800 . ?
C1 C4 1.564(2) . ?
C1 C2 1.549(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.533(2) . ?
C4 C3 1.547(2) . ?
C5 H5 0.9800 . ?
C5 C12 1.527(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C2 1.509(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.550(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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 O3 H3 109.5 . . ?
C8 N1 C13 123.83(13) . . ?
C9 N1 C8 112.94(12) . . ?
C9 N1 C13 123.04(12) . . ?
O1 C8 N1 123.72(14) . . ?
O1 C8 C7 127.32(13) . . ?
N1 C8 C7 108.95(12) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C6 112.51(13) . . ?
C8 C7 C10 104.68(11) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C10 115.76(12) . . ?
C10 C7 H7 107.9 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 C7 110.09(13) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C10 H10 108.8 . . ?
C9 C10 C7 103.73(12) . . ?
C9 C10 H10 108.8 . . ?
C9 C10 C1 111.50(12) . . ?
C1 C10 C7 115.04(12) . . ?
C1 C10 H10 108.8 . . ?
O2 C9 N1 123.73(15) . . ?
O2 C9 C10 127.28(15) . . ?
N1 C9 C10 108.98(12) . . ?
C10 C1 H1 110.0 . . ?
C10 C1 C4 116.50(12) . . ?
C10 C1 C2 118.88(13) . . ?
C4 C1 H1 110.0 . . ?
C2 C1 H1 110.0 . . ?
C2 C1 C4 89.98(11) . . ?
C1 C4 H4 111.9 . . ?
C5 C4 C1 114.41(12) . . ?
C5 C4 H4 111.9 . . ?
C5 C4 C3 116.52(15) . . ?
C3 C4 C1 88.42(11) . . ?
C3 C4 H4 111.9 . . ?
C6 C5 C4 111.08(13) . . ?
C6 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
C12 C5 C6 111.38(15) . . ?
C12 C5 C4 111.49(13) . . ?
C12 C5 H5 107.6 . . ?
O3 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
O3 C11 C2 108.55(13) . . ?
H11A C11 H11B 108.4 . . ?
C2 C11 H11A 110.0 . . ?
C2 C11 H11B 110.0 . . ?
C1 C2 H2 111.0 . . ?
C1 C2 C3 88.85(12) . . ?
C11 C2 C1 115.74(13) . . ?
C11 C2 H2 111.0 . . ?
C11 C2 C3 117.39(13) . . ?
C3 C2 H2 111.0 . . ?
C4 C3 C2 90.59(12) . . ?
C4 C3 H3A 113.5 . . ?
C4 C3 H3B 113.5 . . ?
C2 C3 H3A 113.5 . . ?
C2 C3 H3B 113.5 . . ?
H3A C3 H3B 110.8 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.143
_oxdiff_exptl_absorpt_empirical_full_min 0.502
