# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_XSJ20230411
_database_code_depnum_ccdc_archive 'CCDC 2409294'
loop_
_audit_author_name
_audit_author_address
'Lei Wang'
;Yangzhou university
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 N2 O'
_chemical_formula_sum            'C24 H26 N2 O'
_chemical_formula_weight         358.47

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'

_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'

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

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

_cell_length_a                   7.1976(4)
_cell_length_b                   23.2687(13)
_cell_length_c                   24.5001(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4103.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6826
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      21.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39193
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8048
_reflns_number_gt                4362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1366 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.7(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8048
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2063(5) 1.05784(18) 0.91409(16) 0.0612(12) Uani 1 1 d . . . . .
H1 H 1.1112 1.0720 0.8922 0.073 Uiso 1 1 calc R U . . .
C2 C 1.3190(6) 1.09582(19) 0.94181(19) 0.0773(14) Uani 1 1 d . . . . .
H2 H 1.3013 1.1352 0.9377 0.093 Uiso 1 1 calc R U . . .
C3 C 1.4578(7) 1.0758(2) 0.97550(18) 0.0787(15) Uani 1 1 d . . . . .
H3 H 1.5322 1.1012 0.9950 0.094 Uiso 1 1 calc R U . . .
C4 C 1.4840(6) 1.0179(2) 0.97965(17) 0.0776(14) Uani 1 1 d . . . . .
H4 H 1.5775 1.0038 1.0022 0.093 Uiso 1 1 calc R U . . .
C5 C 1.3745(6) 0.97968(18) 0.95103(16) 0.0624(11) Uani 1 1 d . . . . .
H5 H 1.3973 0.9405 0.9540 0.075 Uiso 1 1 calc R U . . .
C6 C 1.2319(5) 0.99872(17) 0.91815(14) 0.0452(10) Uani 1 1 d . . . . .
C7 C 1.1081(5) 0.95787(15) 0.88908(13) 0.0385(9) Uani 1 1 d . . . . .
C8 C 1.1663(5) 0.89648(14) 0.88222(14) 0.0491(10) Uani 1 1 d . . . . .
H8A H 1.1406 0.8754 0.9155 0.059 Uiso 1 1 calc R U . . .
H8B H 1.2989 0.8947 0.8754 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0625(5) 0.86928(14) 0.83510(13) 0.0451(10) Uani 1 1 d . . . . .
H9A H 1.0830 0.8281 0.8354 0.054 Uiso 1 1 calc R U . . .
H9B H 1.1101 0.8844 0.8009 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8560(5) 0.88141(13) 0.83899(13) 0.0388(9) Uani 1 1 d . . . . .
H10 H 0.7985 0.8695 0.8045 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6711(5) 0.96928(16) 0.82469(14) 0.0432(9) Uani 1 1 d . . . . .
C12 C 0.6564(5) 1.03317(15) 0.82813(14) 0.0568(11) Uani 1 1 d . . . . .
H12A H 0.5461 1.0457 0.8095 0.085 Uiso 1 1 calc R U . . .
H12B H 0.7633 1.0503 0.8113 0.085 Uiso 1 1 calc R U . . .
H12C H 0.6502 1.0446 0.8657 0.085 Uiso 1 1 calc R U . . .
C13 C 0.7573(5) 0.84914(14) 0.88574(13) 0.0428(10) Uani 1 1 d . . . . .
H13A H 0.8181 0.8584 0.9200 0.051 Uiso 1 1 calc R U . . .
H13B H 0.6297 0.8624 0.8881 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7579(5) 0.78466(15) 0.87817(13) 0.0411(9) Uani 1 1 d . . . . .
C15 C 0.8706(6) 0.75268(16) 0.90744(15) 0.0492(10) Uani 1 1 d . . . . .
C16 C 0.9826(6) 0.71873(17) 0.93418(16) 0.0612(12) Uani 1 1 d . . . . .
C17 C 0.9265(8) 0.69073(18) 0.98712(16) 0.0968(18) Uani 1 1 d . . . . .
H17A H 0.7977 0.6984 0.9942 0.145 Uiso 1 1 calc R U . . .
H17B H 1.0006 0.7059 1.0163 0.145 Uiso 1 1 calc R U . . .
H17C H 0.9455 0.6500 0.9846 0.145 Uiso 1 1 calc R U . . .
C18 C 1.1744(6) 0.70530(19) 0.91254(19) 0.0889(16) Uani 1 1 d . . . . .
H18A H 1.1968 0.7274 0.8801 0.133 Uiso 1 1 calc R U . . .
H18B H 1.1827 0.6651 0.9041 0.133 Uiso 1 1 calc R U . . .
H18C H 1.2656 0.7149 0.9396 0.133 Uiso 1 1 calc R U . . .
C19 C 0.6306(5) 0.75811(15) 0.83690(13) 0.0406(9) Uani 1 1 d . . . . .
C20 C 0.5048(5) 0.78949(15) 0.80669(14) 0.0455(9) Uani 1 1 d . . . . .
H20 H 0.4985 0.8291 0.8114 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3876(5) 0.76310(17) 0.76946(15) 0.0524(10) Uani 1 1 d . . . . .
H21 H 0.3041 0.7851 0.7494 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3941(6) 0.70491(18) 0.76209(15) 0.0575(11) Uani 1 1 d . . . . .
H22 H 0.3145 0.6871 0.7374 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5194(6) 0.67293(17) 0.79153(17) 0.0621(12) Uani 1 1 d . . . . .
H23 H 0.5251 0.6334 0.7865 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6358(5) 0.69882(16) 0.82811(15) 0.0539(10) Uani 1 1 d . . . . .
H24 H 0.7202 0.6765 0.8475 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6774(5) 0.21269(17) 0.89791(14) 0.0547(11) Uani 1 1 d . . . . .
H25 H 0.5852 0.1983 0.8751 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7934(6) 0.17516(19) 0.92544(17) 0.0663(12) Uani 1 1 d . . . . .
H26 H 0.7802 0.1358 0.9204 0.080 Uiso 1 1 calc R U . . .
C27 C 0.9272(6) 0.1954(2) 0.96000(18) 0.0712(13) Uani 1 1 d . . . . .
H27 H 1.0025 0.1699 0.9791 0.085 Uiso 1 1 calc R U . . .
C28 C 0.9494(6) 0.2530(2) 0.96617(16) 0.0723(13) Uani 1 1 d . . . . .
H28 H 1.0406 0.2670 0.9896 0.087 Uiso 1 1 calc R U . . .
C29 C 0.8373(5) 0.29092(17) 0.93787(15) 0.0555(11) Uani 1 1 d . . . . .
H29 H 0.8568 0.3302 0.9418 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6975(5) 0.27196(16) 0.90408(13) 0.0401(9) Uani 1 1 d . . . . .
C31 C 0.5723(5) 0.31285(14) 0.87618(13) 0.0385(9) Uani 1 1 d . . . . .
C32 C 0.6296(5) 0.37456(14) 0.86925(15) 0.0507(10) Uani 1 1 d . . . . .
H32A H 0.7622 0.3766 0.8625 0.061 Uiso 1 1 calc R U . . .
H32B H 0.6032 0.3957 0.9025 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5257(5) 0.40122(15) 0.82207(14) 0.0468(10) Uani 1 1 d . . . . .
H33A H 0.5733 0.3859 0.7880 0.056 Uiso 1 1 calc R U . . .
H33B H 0.5460 0.4424 0.8220 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3189(5) 0.38906(14) 0.82602(13) 0.0410(9) Uani 1 1 d . . . . .
H34 H 0.2616 0.4007 0.7915 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1365(6) 0.30111(16) 0.81219(14) 0.0469(10) Uani 1 1 d . . . . .
C36 C 0.1221(5) 0.23670(15) 0.81555(15) 0.0616(11) Uani 1 1 d . . . . .
H36A H -0.0007 0.2249 0.8051 0.092 Uiso 1 1 calc R U . . .
H36B H 0.1463 0.2245 0.8523 0.092 Uiso 1 1 calc R U . . .
H36C H 0.2114 0.2196 0.7914 0.092 Uiso 1 1 calc R U . . .
C37 C 0.2213(5) 0.42157(14) 0.87202(13) 0.0444(9) Uani 1 1 d . . . . .
H37A H 0.0929 0.4090 0.8740 0.053 Uiso 1 1 calc R U . . .
H37B H 0.2805 0.4121 0.9064 0.053 Uiso 1 1 calc R U . . .
C38 C 0.2260(5) 0.48589(15) 0.86411(14) 0.0426(9) Uani 1 1 d . . . . .
C39 C 0.3459(6) 0.51650(15) 0.89243(14) 0.0484(10) Uani 1 1 d . . . . .
C40 C 0.4704(6) 0.54482(16) 0.92018(15) 0.0512(10) Uani 1 1 d . . . . .
C41 C 0.6682(6) 0.55095(19) 0.90121(17) 0.0755(13) Uani 1 1 d . . . . .
H41A H 0.6778 0.5385 0.8639 0.113 Uiso 1 1 calc R U . . .
H41B H 0.7477 0.5278 0.9237 0.113 Uiso 1 1 calc R U . . .
H41C H 0.7053 0.5905 0.9039 0.113 Uiso 1 1 calc R U . . .
C42 C 0.4252(6) 0.57260(17) 0.97440(15) 0.0757(14) Uani 1 1 d . . . . .
H42A H 0.2942 0.5697 0.9812 0.114 Uiso 1 1 calc R U . . .
H42B H 0.4606 0.6124 0.9734 0.114 Uiso 1 1 calc R U . . .
H42C H 0.4921 0.5534 1.0030 0.114 Uiso 1 1 calc R U . . .
C43 C 0.1034(5) 0.51351(15) 0.82242(13) 0.0396(9) Uani 1 1 d . . . . .
C44 C 0.1107(5) 0.57183(16) 0.81340(14) 0.0524(10) Uani 1 1 d . . . . .
H44 H 0.1964 0.5938 0.8326 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0057(6) 0.59855(18) 0.77665(17) 0.0624(12) Uani 1 1 d . . . . .
H45 H 0.0013 0.6381 0.7717 0.075 Uiso 1 1 calc R U . . .
C46 C -0.1321(6) 0.56682(18) 0.74737(15) 0.0583(11) Uani 1 1 d . . . . .
H46 H -0.2108 0.5848 0.7225 0.070 Uiso 1 1 calc R U . . .
C47 C -0.1414(5) 0.50866(17) 0.75502(14) 0.0511(10) Uani 1 1 d . . . . .
H47 H -0.2264 0.4870 0.7352 0.061 Uiso 1 1 calc R U . . .
C48 C -0.0246(5) 0.48176(16) 0.79223(14) 0.0469(9) Uani 1 1 d . . . . .
H48 H -0.0319 0.4422 0.7970 0.056 Uiso 1 1 calc R U . . .
N1 N 0.9546(4) 0.97901(12) 0.87116(11) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.8300(4) 0.94372(12) 0.84470(11) 0.0395(7) Uani 1 1 d . . . . .
N3 N 0.4195(4) 0.29127(11) 0.85799(11) 0.0429(8) Uani 1 1 d . . . . .
N4 N 0.2926(4) 0.32665(12) 0.83211(11) 0.0415(8) Uani 1 1 d . . . . .
O1 O 0.5490(4) 0.93919(11) 0.80479(10) 0.0566(7) Uani 1 1 d . . . . .
O2 O 0.0131(4) 0.33063(11) 0.79201(10) 0.0606(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(5) . ?
C1 C6 1.392(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.485(5) . ?
C7 N1 1.287(4) . ?
C7 C8 1.498(4) . ?
C8 C9 1.514(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.468(4) . ?
C10 C13 1.543(4) . ?
C10 H10 0.9800 . ?
C11 O1 1.225(4) . ?
C11 N2 1.379(4) . ?
C11 C12 1.493(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.512(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.314(5) . ?
C14 C19 1.498(4) . ?
C15 C16 1.305(5) . ?
C16 C17 1.506(5) . ?
C16 C18 1.512(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.379(4) . ?
C19 C24 1.397(4) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 C30 1.395(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.478(4) . ?
C31 N3 1.288(4) . ?
C31 C32 1.504(4) . ?
C32 C33 1.510(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.518(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N4 1.472(4) . ?
C34 C37 1.529(4) . ?
C34 H34 0.9800 . ?
C35 O2 1.227(4) . ?
C35 N4 1.361(4) . ?
C35 C36 1.504(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.509(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.317(5) . ?
C38 C43 1.495(5) . ?
C39 C40 1.304(5) . ?
C40 C41 1.504(5) . ?
C40 C42 1.513(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.376(4) . ?
C43 C48 1.393(5) . ?
C44 C45 1.378(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.368(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N1 N2 1.378(4) . ?
N3 N4 1.384(4) . ?

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
C2 C1 C6 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C7 121.4(4) . . ?
C1 C6 C7 121.3(4) . . ?
N1 C7 C6 115.7(3) . . ?
N1 C7 C8 124.5(3) . . ?
C6 C7 C8 119.8(3) . . ?
C7 C8 C9 110.3(3) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 111.0(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C9 108.3(3) . . ?
N2 C10 C13 110.6(3) . . ?
C9 C10 C13 114.1(3) . . ?
N2 C10 H10 107.9 . . ?
C9 C10 H10 107.9 . . ?
C13 C10 H10 107.9 . . ?
O1 C11 N2 119.3(3) . . ?
O1 C11 C12 122.7(4) . . ?
N2 C11 C12 117.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 113.0(3) . . ?
C14 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 120.8(3) . . ?
C15 C14 C13 119.8(3) . . ?
C19 C14 C13 119.4(3) . . ?
C16 C15 C14 176.6(4) . . ?
C15 C16 C17 121.9(4) . . ?
C15 C16 C18 120.9(4) . . ?
C17 C16 C18 117.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.3(4) . . ?
C20 C19 C14 123.1(3) . . ?
C24 C19 C14 119.7(3) . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C30 C25 H25 119.7 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 117.3(4) . . ?
C29 C30 C31 121.2(3) . . ?
C25 C30 C31 121.5(3) . . ?
N3 C31 C30 115.4(3) . . ?
N3 C31 C32 124.6(3) . . ?
C30 C31 C32 120.0(3) . . ?
C31 C32 C33 110.1(3) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 111.1(3) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N4 C34 C33 108.5(3) . . ?
N4 C34 C37 110.7(3) . . ?
C33 C34 C37 113.9(3) . . ?
N4 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C37 C34 H34 107.8 . . ?
O2 C35 N4 119.8(3) . . ?
O2 C35 C36 122.0(4) . . ?
N4 C35 C36 118.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C34 112.7(3) . . ?
C38 C37 H37A 109.1 . . ?
C34 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C34 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C43 120.9(3) . . ?
C39 C38 C37 118.9(3) . . ?
C43 C38 C37 120.0(3) . . ?
C40 C39 C38 177.2(4) . . ?
C39 C40 C41 122.5(4) . . ?
C39 C40 C42 121.7(4) . . ?
C41 C40 C42 115.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 117.6(3) . . ?
C44 C43 C38 120.8(3) . . ?
C48 C43 C38 121.7(3) . . ?
C43 C44 C45 121.8(4) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C7 N1 N2 119.4(3) . . ?
N1 N2 C11 116.7(3) . . ?
N1 N2 C10 123.4(3) . . ?
C11 N2 C10 119.8(3) . . ?
C31 N3 N4 119.3(3) . . ?
C35 N4 N3 116.7(3) . . ?
C35 N4 C34 120.0(3) . . ?
N3 N4 C34 123.3(3) . . ?

_refine_diff_density_max         0.150
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038



