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

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

data_r20200612d
_database_code_depnum_ccdc_archive 'CCDC 2009783'
loop_
_audit_author_name
_audit_author_address
niukaikai
;Nankai University
China
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;
_audit_creation_date             2020-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 N2 O'
_chemical_formula_sum            'C15 H18 N2 O'
_chemical_formula_weight         242.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3988(9)
_cell_length_b                   11.9760(9)
_cell_length_c                   12.1316(8)
_cell_angle_alpha                86.151(6)
_cell_angle_beta                 70.363(7)
_cell_angle_gamma                65.045(8)
_cell_volume                     1285.17(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10170
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.8940
_cell_measurement_theta_min      1.9170
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13407
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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   -115.00  65.00   2.00    3.00    --  -25.00  45.00   0.00   90
  2  ω   -115.00  65.00   2.00    3.00    --  -25.00  45.00  90.00   90
  3  ω   -115.00  65.00   2.00    3.00    --  -25.00  45.00 180.00   90
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0670819000
_diffrn_orient_matrix_UB_12      -0.0086324000
_diffrn_orient_matrix_UB_13      0.0245744000
_diffrn_orient_matrix_UB_21      0.0409498000
_diffrn_orient_matrix_UB_22      -0.0634958000
_diffrn_orient_matrix_UB_23      -0.0206850000
_diffrn_orient_matrix_UB_31      0.0149707000
_diffrn_orient_matrix_UB_32      -0.0139326000
_diffrn_orient_matrix_UB_33      0.0533997000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4389
_reflns_number_total             5209
_reflns_odcompleteness_completeness 99.67
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.027
_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)+(0.0624P)²+0.3111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C24(H24A,H24B,H24C)
;
_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 0.89488(10) 0.14844(9) 0.59969(8) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.69884(12) 0.34063(10) 0.64997(9) 0.0231(2) Uani 1 1 d . . . . .
N2 N 0.58961(12) 0.26205(10) 0.87045(9) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.57328(14) 0.42557(12) 0.73668(12) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.49850(16) 0.54904(13) 0.71742(13) 0.0295(3) Uani 1 1 d . . . . .
H2 H 0.531110 0.577646 0.642764 0.035 Uiso 1 1 calc R . . . .
C3 C 0.37680(16) 0.62922(13) 0.80771(15) 0.0342(3) Uani 1 1 d . . . . .
H3 H 0.325942 0.713075 0.794274 0.041 Uiso 1 1 calc R . . . .
C4 C 0.32716(16) 0.58973(13) 0.91793(14) 0.0323(3) Uani 1 1 d . . . . .
H4 H 0.244208 0.646338 0.979452 0.039 Uiso 1 1 calc R . . . .
C5 C 0.39940(15) 0.46781(13) 0.93701(12) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.365285 0.440143 1.011859 0.033 Uiso 1 1 calc R . . . .
C6 C 0.52233(14) 0.38453(12) 0.84729(11) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.70679(14) 0.18513(12) 0.78911(11) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.77629(14) 0.22131(12) 0.67212(11) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.75551(17) 0.38035(14) 0.53353(12) 0.0330(3) Uani 1 1 d . . . . .
H9A H 0.676518 0.410384 0.497839 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.843910 0.310266 0.483481 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.783913 0.446898 0.541560 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.78509(14) 0.05295(12) 0.81269(11) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.825803 -0.000211 0.737886 0.026 Uiso 1 1 calc R . . . .
C11 C 0.67947(15) 0.00874(13) 0.90621(13) 0.0281(3) Uani 1 1 d . . . . .
H11A H 0.633219 0.063324 0.979802 0.034 Uiso 1 1 calc R . . . .
H11B H 0.597431 0.013995 0.879124 0.034 Uiso 1 1 calc R . . . .
C12 C 0.76512(17) -0.12452(13) 0.93031(14) 0.0338(3) Uani 1 1 d . . . . .
H12A H 0.695689 -0.149078 0.994128 0.041 Uiso 1 1 calc R . . . .
H12B H 0.801757 -0.180139 0.858940 0.041 Uiso 1 1 calc R . . . .
C13 C 0.89842(16) -0.13931(13) 0.96536(12) 0.0305(3) Uani 1 1 d . . . . .
H13A H 0.954943 -0.227370 0.975361 0.037 Uiso 1 1 calc R . . . .
H13B H 0.861195 -0.091029 1.041509 0.037 Uiso 1 1 calc R . . . .
C14 C 1.00320(15) -0.09510(13) 0.87264(12) 0.0291(3) Uani 1 1 d . . . . .
H14A H 1.048629 -0.149040 0.798720 0.035 Uiso 1 1 calc R . . . .
H14B H 1.085865 -0.101379 0.899417 0.035 Uiso 1 1 calc R . . . .
C15 C 0.91861(14) 0.03828(12) 0.84950(12) 0.0242(3) Uani 1 1 d . . . . .
H15A H 0.988401 0.063300 0.786529 0.029 Uiso 1 1 calc R . . . .
H15B H 0.881124 0.093271 0.921483 0.029 Uiso 1 1 calc R . . . .
O2 O 0.48495(11) 0.30023(9) 0.50892(8) 0.0308(2) Uani 1 1 d . . . . .
N3 N 0.61539(12) 0.09676(10) 0.52948(9) 0.0223(2) Uani 1 1 d . . . . .
N4 N 0.35111(12) 0.10672(10) 0.70349(9) 0.0217(2) Uani 1 1 d . . . . .
C16 C 0.61980(14) -0.00678(12) 0.59086(11) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.75273(15) -0.11562(13) 0.56866(12) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.843631 -0.121022 0.510418 0.032 Uiso 1 1 calc R . . . .
C18 C 0.75015(17) -0.21523(13) 0.63254(13) 0.0319(3) Uani 1 1 d . . . . .
H18 H 0.840191 -0.289269 0.617448 0.038 Uiso 1 1 calc R . . . .
C19 C 0.61807(17) -0.20920(13) 0.71867(13) 0.0319(3) Uani 1 1 d . . . . .
H19 H 0.618280 -0.278409 0.761866 0.038 Uiso 1 1 calc R . . . .
C20 C 0.48751(16) -0.10219(13) 0.74051(12) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.397308 -0.097873 0.798979 0.033 Uiso 1 1 calc R . . . .
C21 C 0.48599(14) 0.00052(12) 0.67755(11) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.35083(14) 0.20309(12) 0.64869(11) 0.0204(3) Uani 1 1 d . . . . .
C23 C 0.48740(14) 0.20625(12) 0.55733(11) 0.0221(3) Uani 1 1 d . . . . .
C24 C 0.74837(15) 0.08857(14) 0.42947(12) 0.0283(3) Uani 1 1 d . . . . .
H24A H 0.833122 0.070036 0.457012 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.725081 0.167521 0.393968 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.775433 0.022700 0.370874 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.20921(14) 0.32157(12) 0.67621(11) 0.0212(3) Uani 1 1 d . . . . .
H25 H 0.205057 0.359083 0.600604 0.025 Uiso 1 1 calc R . . . .
C26 C 0.06510(14) 0.30304(12) 0.73379(11) 0.0238(3) Uani 1 1 d . . . . .
H26A H 0.068249 0.262925 0.807492 0.029 Uiso 1 1 calc R . . . .
H26B H 0.058962 0.247807 0.680511 0.029 Uiso 1 1 calc R . . . .
C27 C -0.07457(15) 0.42666(13) 0.76092(12) 0.0280(3) Uani 1 1 d . . . . .
H27A H -0.083235 0.462495 0.686373 0.034 Uiso 1 1 calc R . . . .
H27B H -0.165727 0.412593 0.801710 0.034 Uiso 1 1 calc R . . . .
C28 C -0.06692(15) 0.51803(13) 0.83775(13) 0.0293(3) Uani 1 1 d . . . . .
H28A H -0.155450 0.598568 0.849099 0.035 Uiso 1 1 calc R . . . .
H28B H -0.070286 0.486839 0.915863 0.035 Uiso 1 1 calc R . . . .
C29 C 0.07690(15) 0.53585(13) 0.78161(14) 0.0317(3) Uani 1 1 d . . . . .
H29A H 0.082423 0.591077 0.835301 0.038 Uiso 1 1 calc R . . . .
H29B H 0.074685 0.575950 0.707787 0.038 Uiso 1 1 calc R . . . .
C30 C 0.21641(15) 0.41257(12) 0.75506(12) 0.0275(3) Uani 1 1 d . . . . .
H30A H 0.223957 0.376242 0.829637 0.033 Uiso 1 1 calc R . . . .
H30B H 0.307763 0.426689 0.715357 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.2333(16) . ?
N1 C1 1.3949(17) . ?
N1 C8 1.3732(17) . ?
N1 C9 1.4683(16) . ?
N2 C6 1.3896(16) . ?
N2 C7 1.2938(16) . ?
C1 C2 1.3968(19) . ?
C1 C6 1.4058(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3958(18) . ?
C7 C8 1.4888(17) . ?
C7 C10 1.5030(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.5317(18) . ?
C10 C15 1.5357(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5293(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5246(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O2 C23 1.2286(16) . ?
N3 C16 1.3947(17) . ?
N3 C23 1.3746(17) . ?
N3 C24 1.4724(16) . ?
N4 C21 1.3913(16) . ?
N4 C22 1.2922(16) . ?
C16 C17 1.3996(19) . ?
C16 C21 1.4057(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.4008(18) . ?
C22 C23 1.4928(17) . ?
C22 C25 1.5045(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.5294(17) . ?
C25 C30 1.5380(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5295(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5273(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5202(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5266(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
C1 N1 C9 119.72(11) . . ?
C8 N1 C1 121.66(11) . . ?
C8 N1 C9 118.54(11) . . ?
C7 N2 C6 118.70(11) . . ?
N1 C1 C2 122.31(12) . . ?
N1 C1 C6 118.23(11) . . ?
C2 C1 C6 119.46(13) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.51(13) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.36(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.37(14) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.55(13) . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C1 121.97(12) . . ?
N2 C6 C5 118.29(12) . . ?
C5 C6 C1 119.74(12) . . ?
N2 C7 C8 123.47(11) . . ?
N2 C7 C10 120.00(11) . . ?
C8 C7 C10 116.46(11) . . ?
O1 C8 N1 122.35(12) . . ?
O1 C8 C7 122.10(12) . . ?
N1 C8 C7 115.55(11) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10 108.1 . . ?
C7 C10 C11 112.85(11) . . ?
C7 C10 C15 109.05(10) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C15 110.37(11) . . ?
C15 C10 H10 108.1 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 110.98(11) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.60(12) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 C14 110.93(12) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.23(11) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C10 C15 H15A 109.4 . . ?
C10 C15 H15B 109.4 . . ?
C14 C15 C10 110.97(11) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 N3 C24 119.79(11) . . ?
C23 N3 C16 121.59(11) . . ?
C23 N3 C24 118.58(11) . . ?
C22 N4 C21 118.54(11) . . ?
N3 C16 C17 121.84(12) . . ?
N3 C16 C21 118.16(12) . . ?
C17 C16 C21 120.00(12) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.19(13) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.36(13) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.42(13) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.77(13) . . ?
C21 C20 H20 119.6 . . ?
N4 C21 C16 122.27(12) . . ?
N4 C21 C20 118.47(12) . . ?
C20 C21 C16 119.26(12) . . ?
N4 C22 C23 123.48(12) . . ?
N4 C22 C25 120.69(11) . . ?
C23 C22 C25 115.82(11) . . ?
O2 C23 N3 122.16(11) . . ?
O2 C23 C22 122.12(12) . . ?
N3 C23 C22 115.71(11) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25 107.9 . . ?
C22 C25 C26 113.40(10) . . ?
C22 C25 C30 109.53(10) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C30 110.12(10) . . ?
C30 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.93(11) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.63(11) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 110.92(11) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.28(11) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 C25 111.18(11) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.705
