# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_r20211109a_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc29lynj
_database_code_depnum_ccdc_archive 'CCDC 2133378'
loop_
_audit_author_name
_audit_author_address
'Zhi-Wen Yang'
;Nankai University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_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         'C29 H33 N2 O2'
_chemical_formula_sum            'C29 H33 N2 O2'
_chemical_formula_weight         441.57
_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      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                   20.6047(9)
_cell_length_b                   11.4378(5)
_cell_length_c                   10.1417(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.408(4)
_cell_angle_gamma                90
_cell_volume                     2388.01(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.2620
_cell_measurement_theta_min      2.0620
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60226
_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            ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    3.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    3.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    3.00    --  -30.00  45.00 180.00  360
;
_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      -0.0334068000
_diffrn_orient_matrix_UB_12      -0.0050210000
_diffrn_orient_matrix_UB_13      -0.0192530000
_diffrn_orient_matrix_UB_21      -0.0014309000
_diffrn_orient_matrix_UB_22      0.0610411000
_diffrn_orient_matrix_UB_23      -0.0120781000
_diffrn_orient_matrix_UB_31      0.0083971000
_diffrn_orient_matrix_UB_32      -0.0096162000
_diffrn_orient_matrix_UB_33      -0.0661933000
_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                6073
_reflns_number_total             8054
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.300
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0074(19)
_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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.018
_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)+(0.1159P)²+0.1083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1760
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6880(13)
 0.3120(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_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 0.85221(8) 0.23678(15) 0.49662(16) 0.0330(4) Uani 1 1 d . . . . .
O2 O 0.88748(9) 0.77390(14) 0.71170(18) 0.0368(4) Uani 1 1 d . . . . .
N1 N 0.86957(9) 0.29214(15) 0.70920(19) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.872695 0.269487 0.792148 0.028 Uiso 1 1 calc R . . . .
N2 N 0.88134(9) 0.66245(16) 0.71862(19) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.61069(10) 0.11976(18) 0.6688(2) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.62054(11) 0.19357(18) 0.5564(2) 0.0241(5) Uani 1 1 d . . . . .
H2 H 0.662915 0.222085 0.541533 0.029 Uiso 1 1 calc R . . . .
C3 C 0.57115(11) 0.22309(19) 0.4719(2) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.579604 0.269766 0.397104 0.031 Uiso 1 1 calc R . . . .
C4 C 0.50599(11) 0.18544(18) 0.4927(2) 0.0239(5) Uani 1 1 d . . . . .
C5 C 0.45382(12) 0.2168(2) 0.4066(2) 0.0299(5) Uani 1 1 d . . . . .
H5 H 0.461401 0.263563 0.331400 0.036 Uiso 1 1 calc R . . . .
C6 C 0.39157(12) 0.1802(2) 0.4304(3) 0.0357(6) Uani 1 1 d . . . . .
H6 H 0.356676 0.202680 0.371600 0.043 Uiso 1 1 calc R . . . .
C7 C 0.37933(12) 0.1117(2) 0.5382(3) 0.0342(6) Uani 1 1 d . . . . .
H7 H 0.335984 0.088688 0.553414 0.041 Uiso 1 1 calc R . . . .
C8 C 0.42949(11) 0.0756(2) 0.6253(2) 0.0261(5) Uani 1 1 d . . . . .
C9 C 0.49415(10) 0.11344(19) 0.6026(2) 0.0221(5) Uani 1 1 d . . . . .
C10 C 0.54672(10) 0.07879(18) 0.6889(2) 0.0220(5) Uani 1 1 d . . . . .
C11 C 0.41958(12) -0.0002(2) 0.7353(3) 0.0332(6) Uani 1 1 d . . . . .
H11 H 0.376894 -0.026085 0.752054 0.040 Uiso 1 1 calc R . . . .
C12 C 0.46932(13) -0.0352(2) 0.8147(3) 0.0313(6) Uani 1 1 d . . . . .
H12 H 0.461038 -0.086545 0.885731 0.038 Uiso 1 1 calc R . . . .
C13 C 0.53484(11) 0.0022(2) 0.7961(2) 0.0264(5) Uani 1 1 d . . . . .
C14 C 0.58667(13) -0.0323(2) 0.8781(2) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.579692 -0.085757 0.947755 0.039 Uiso 1 1 calc R . . . .
C15 C 0.64855(12) 0.0102(2) 0.8600(2) 0.0315(6) Uani 1 1 d . . . . .
H15 H 0.683044 -0.013736 0.919022 0.038 Uiso 1 1 calc R . . . .
C16 C 0.66178(11) 0.0867(2) 0.7582(2) 0.0256(5) Uani 1 1 d . . . . .
C17 C 0.73032(11) 0.1308(2) 0.7465(2) 0.0278(5) Uani 1 1 d . . . . .
H17A H 0.752389 0.130600 0.835133 0.033 Uiso 1 1 calc R . . . .
H17B H 0.728714 0.212733 0.714944 0.033 Uiso 1 1 calc R . . . .
C18 C 0.77042(11) 0.0584(2) 0.6528(2) 0.0282(5) Uani 1 1 d . . . . .
H18A H 0.765182 -0.025575 0.673348 0.034 Uiso 1 1 calc R . . . .
H18B H 0.753785 0.071431 0.560992 0.034 Uiso 1 1 calc R . . . .
C19 C 0.84247(10) 0.0899(2) 0.6635(2) 0.0277(5) Uani 1 1 d . . . . .
H19A H 0.858235 0.083150 0.756734 0.033 Uiso 1 1 calc R . . . .
H19B H 0.867156 0.033574 0.611021 0.033 Uiso 1 1 calc R . . . .
C20 C 0.85526(10) 0.21234(19) 0.6151(2) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.88008(10) 0.41478(18) 0.6783(2) 0.0219(5) Uani 1 1 d . . . . .
H21 H 0.898984 0.421099 0.589388 0.026 Uiso 1 1 calc R . . . .
C22 C 0.81657(10) 0.48285(19) 0.6784(2) 0.0261(5) Uani 1 1 d . . . . .
H22A H 0.798449 0.477184 0.767035 0.031 Uiso 1 1 calc R . . . .
H22B H 0.785066 0.446328 0.614525 0.031 Uiso 1 1 calc R . . . .
C23 C 0.82417(11) 0.6116(2) 0.6429(2) 0.0282(5) Uani 1 1 d . . . . .
C24 C 0.94224(10) 0.5967(2) 0.7552(2) 0.0237(5) Uani 1 1 d . . . . .
C25 C 0.92668(11) 0.46861(19) 0.7811(2) 0.0247(5) Uani 1 1 d . . . . .
H25A H 0.967670 0.423344 0.783933 0.030 Uiso 1 1 calc R . . . .
H25B H 0.907627 0.461984 0.868759 0.030 Uiso 1 1 calc R . . . .
C26 C 0.76411(12) 0.6783(2) 0.6836(3) 0.0477(8) Uani 1 1 d . . . . .
H26A H 0.725126 0.641424 0.643542 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.766736 0.759474 0.653483 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.761886 0.676698 0.779908 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.83335(14) 0.6280(2) 0.4951(3) 0.0414(7) Uani 1 1 d . . . . .
H27A H 0.793026 0.607566 0.445841 0.062 Uiso 1 1 calc GR . . . .
H27B H 0.868559 0.577282 0.467284 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.844357 0.709785 0.477664 0.062 Uiso 1 1 calc GR . . . .
C28 C 0.97169(11) 0.6514(2) 0.8816(2) 0.0317(6) Uani 1 1 d . . . . .
H28A H 0.982706 0.733263 0.865041 0.048 Uiso 1 1 calc GR . . . .
H28B H 1.011070 0.608485 0.909669 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.940177 0.647385 0.951225 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.98975(11) 0.6104(2) 0.6441(2) 0.0296(5) Uani 1 1 d . . . . .
H29A H 0.971089 0.574757 0.563165 0.044 Uiso 1 1 calc GR . . . .
H29B H 1.030795 0.571464 0.669243 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.997760 0.693617 0.628684 0.044 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 C20 1.233(3) . ?
O2 N2 1.283(2) . ?
N1 H1 0.8800 . ?
N1 C20 1.344(3) . ?
N1 C21 1.455(3) . ?
N2 C23 1.496(3) . ?
N2 C24 1.496(3) . ?
C1 C2 1.440(3) . ?
C1 C10 1.421(3) . ?
C1 C16 1.412(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(3) . ?
C4 C5 1.403(3) . ?
C4 C9 1.415(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(3) . ?
C8 C9 1.429(3) . ?
C8 C11 1.434(3) . ?
C9 C10 1.420(3) . ?
C10 C13 1.425(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.338(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.437(3) . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 C17 1.509(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.523(3) . ?
C21 C25 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(3) . ?
C23 C26 1.525(3) . ?
C23 C27 1.530(3) . ?
C24 C25 1.525(3) . ?
C24 C28 1.529(3) . ?
C24 C29 1.531(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C20 N1 H1 118.9 . . ?
C20 N1 C21 122.12(18) . . ?
C21 N1 H1 118.9 . . ?
O2 N2 C23 115.79(17) . . ?
O2 N2 C24 115.41(17) . . ?
C24 N2 C23 124.47(17) . . ?
C10 C1 C2 117.96(19) . . ?
C16 C1 C2 122.6(2) . . ?
C16 C1 C10 119.4(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 C9 119.1(2) . . ?
C9 C4 C3 118.95(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.7(2) . . ?
C7 C8 C11 123.1(2) . . ?
C9 C8 C11 118.2(2) . . ?
C4 C9 C8 119.7(2) . . ?
C4 C9 C10 119.7(2) . . ?
C10 C9 C8 120.6(2) . . ?
C1 C10 C13 120.1(2) . . ?
C9 C10 C1 120.5(2) . . ?
C9 C10 C13 119.4(2) . . ?
C8 C11 H11 119.4 . . ?
C12 C11 C8 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.1(2) . . ?
C13 C12 H12 118.9 . . ?
C10 C13 C12 118.4(2) . . ?
C14 C13 C10 118.8(2) . . ?
C14 C13 C12 122.8(2) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C1 C16 C17 122.3(2) . . ?
C15 C16 C1 118.8(2) . . ?
C15 C16 C17 118.9(2) . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.57(18) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.17(18) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.21(18) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
O1 C20 N1 122.6(2) . . ?
O1 C20 C19 121.6(2) . . ?
N1 C20 C19 115.76(19) . . ?
N1 C21 H21 109.3 . . ?
N1 C21 C22 110.93(18) . . ?
N1 C21 C25 109.81(17) . . ?
C22 C21 H21 109.3 . . ?
C25 C21 H21 109.3 . . ?
C25 C21 C22 108.13(18) . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.38(18) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N2 C23 C22 109.88(18) . . ?
N2 C23 C26 107.3(2) . . ?
N2 C23 C27 109.15(19) . . ?
C22 C23 C27 111.6(2) . . ?
C26 C23 C22 109.0(2) . . ?
C26 C23 C27 109.8(2) . . ?
N2 C24 C25 110.20(17) . . ?
N2 C24 C28 107.56(18) . . ?
N2 C24 C29 108.77(18) . . ?
C25 C24 C28 109.10(18) . . ?
C25 C24 C29 111.72(19) . . ?
C28 C24 C29 109.39(19) . . ?
C21 C25 C24 113.77(17) . . ?
C21 C25 H25A 108.8 . . ?
C21 C25 H25B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 N2 C23 C22 -170.53(19) . . . . ?
O2 N2 C23 C26 -52.1(3) . . . . ?
O2 N2 C23 C27 66.8(2) . . . . ?
O2 N2 C24 C25 171.16(18) . . . . ?
O2 N2 C24 C28 52.3(2) . . . . ?
O2 N2 C24 C29 -66.0(2) . . . . ?
N1 C21 C22 C23 -178.42(18) . . . . ?
N1 C21 C25 C24 178.46(18) . . . . ?
N2 C24 C25 C21 45.2(2) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C1 C10 C13 C12 178.7(2) . . . . ?
C1 C10 C13 C14 -1.0(3) . . . . ?
C1 C16 C17 C18 -85.5(3) . . . . ?
C2 C1 C10 C9 -2.1(3) . . . . ?
C2 C1 C10 C13 177.8(2) . . . . ?
C2 C1 C16 C15 -176.6(2) . . . . ?
C2 C1 C16 C17 2.9(3) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C2 C3 C4 C9 -1.6(3) . . . . ?
C3 C4 C5 C6 -179.2(2) . . . . ?
C3 C4 C9 C8 179.70(19) . . . . ?
C3 C4 C9 C10 -0.8(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C9 C10 C1 2.6(3) . . . . ?
C4 C9 C10 C13 -177.3(2) . . . . ?
C5 C4 C9 C8 -1.0(3) . . . . ?
C5 C4 C9 C10 178.5(2) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C6 C7 C8 C11 -177.0(2) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C7 C8 C9 C10 180.0(2) . . . . ?
C7 C8 C11 C12 178.3(2) . . . . ?
C8 C9 C10 C1 -177.8(2) . . . . ?
C8 C9 C10 C13 2.2(3) . . . . ?
C8 C11 C12 C13 1.1(4) . . . . ?
C9 C4 C5 C6 1.5(3) . . . . ?
C9 C8 C11 C12 -0.2(3) . . . . ?
C9 C10 C13 C12 -1.3(3) . . . . ?
C9 C10 C13 C14 179.0(2) . . . . ?
C10 C1 C2 C3 -0.2(3) . . . . ?
C10 C1 C16 C15 3.1(3) . . . . ?
C10 C1 C16 C17 -177.4(2) . . . . ?
C10 C13 C14 C15 2.6(4) . . . . ?
C11 C8 C9 C4 178.1(2) . . . . ?
C11 C8 C9 C10 -1.4(3) . . . . ?
C11 C12 C13 C10 -0.3(4) . . . . ?
C11 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C15 -177.1(2) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 C1 -1.6(4) . . . . ?
C14 C15 C16 C17 178.9(2) . . . . ?
C15 C16 C17 C18 94.0(3) . . . . ?
C16 C1 C2 C3 179.4(2) . . . . ?
C16 C1 C10 C9 178.2(2) . . . . ?
C16 C1 C10 C13 -1.9(3) . . . . ?
C16 C17 C18 C19 -168.8(2) . . . . ?
C17 C18 C19 C20 -66.9(3) . . . . ?
C18 C19 C20 O1 -73.5(3) . . . . ?
C18 C19 C20 N1 106.0(2) . . . . ?
C20 N1 C21 C22 89.6(2) . . . . ?
C20 N1 C21 C25 -150.9(2) . . . . ?
C21 N1 C20 O1 2.5(3) . . . . ?
C21 N1 C20 C19 -177.06(18) . . . . ?
C21 C22 C23 N2 -46.5(3) . . . . ?
C21 C22 C23 C26 -163.8(2) . . . . ?
C21 C22 C23 C27 74.7(2) . . . . ?
C22 C21 C25 C24 -60.4(2) . . . . ?
C23 N2 C24 C25 -33.3(3) . . . . ?
C23 N2 C24 C28 -152.1(2) . . . . ?
C23 N2 C24 C29 89.5(2) . . . . ?
C24 N2 C23 C22 34.0(3) . . . . ?
C24 N2 C23 C26 152.4(2) . . . . ?
C24 N2 C23 C27 -88.7(2) . . . . ?
C25 C21 C22 C23 61.1(2) . . . . ?
C28 C24 C25 C21 163.05(19) . . . . ?
C29 C24 C25 C21 -75.9(2) . . . . ?

_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 2.234
_oxdiff_exptl_absorpt_empirical_full_min 0.310
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6880(13) 3731 23222 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3120(13) 3711 23222 nmt -1.0002 -0.0004 -0.1682 0.0002 -1.0002 0.0003
0.0001 0.0001 1.0001

_twin_special_details            
;
Component 2 rotated by 179.9800° 
 around [-0.09 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
