# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_rpr010
_database_code_depnum_ccdc_archive 'CCDC 2096416'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 N3 O3'
_chemical_formula_sum            'C31 H29 N3 O3'
_chemical_formula_weight         491.57

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'

_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                   10.0721(3)
_cell_length_b                   12.0638(4)
_cell_length_c                   20.9044(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2540.05(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    5921
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      68.14

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10611
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.230
_diffrn_reflns_theta_max         68.129
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             4449
_reflns_number_gt                4014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.942

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0750P)²+0.0334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1559 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.06(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4449
_refine_ls_number_parameters     340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
O1 O 0.5437(2) 0.79630(17) 0.45263(9) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.6567(3) 0.56504(16) 0.43745(10) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.8778(3) 0.23375(18) 0.64837(11) 0.0379(6) Uani 1 1 d . . . . .
N1 N 0.8639(3) 0.7032(3) 0.35023(13) 0.0352(7) Uani 1 1 d . . . . .
N2 N 0.6380(3) 0.76806(19) 0.35546(11) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.7867(3) 0.68299(19) 0.49506(11) 0.0228(5) Uani 1 1 d D . . . .
H3N H 0.857(3) 0.679(4) 0.5205(18) 0.040(11) Uiso 1 1 d D . . . .
C1 C 0.7810(3) 0.7793(2) 0.45213(12) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.8935(3) 0.7760(2) 0.40271(14) 0.0247(6) Uani 1 1 d . . . . .
H2A H 0.908873 0.851790 0.386066 0.030 Uiso 1 1 calc R U . . .
H2B H 0.976145 0.750974 0.423853 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7506(4) 0.7363(4) 0.31436(17) 0.0471(10) Uani 1 1 d . . . . .
H3A H 0.723114 0.674558 0.286153 0.057 Uiso 1 1 calc R U . . .
H3B H 0.774803 0.799983 0.286811 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6433(3) 0.7792(2) 0.42044(13) 0.0197(5) Uani 1 1 d . . . . .
C11 C 0.9272(3) 0.6017(3) 0.34037(16) 0.0295(7) Uani 1 1 d . . . . .
C12 C 0.9896(4) 0.5444(3) 0.38997(18) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.988572 0.574575 0.431936 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0527(5) 0.4448(3) 0.3792(2) 0.0468(10) Uani 1 1 d . . . . .
H13 H 1.092562 0.406640 0.413997 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0590(5) 0.3995(3) 0.3187(2) 0.0547(12) Uani 1 1 d . . . . .
H14 H 1.104046 0.331525 0.311333 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9990(5) 0.4549(4) 0.2696(2) 0.0525(11) Uani 1 1 d . . . . .
H15 H 1.001434 0.423567 0.227887 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9340(4) 0.5563(3) 0.27850(19) 0.0414(9) Uani 1 1 d . . . . .
H16 H 0.894987 0.593860 0.243268 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5091(3) 0.7638(2) 0.32620(13) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.4269(4) 0.6737(3) 0.33896(16) 0.0340(7) Uani 1 1 d . . . . .
H22 H 0.457089 0.615457 0.365894 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3012(4) 0.6690(3) 0.31236(17) 0.0404(8) Uani 1 1 d . . . . .
H23 H 0.244255 0.608308 0.321687 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2589(4) 0.7525(3) 0.27230(17) 0.0405(8) Uani 1 1 d . . . . .
H24 H 0.172504 0.749608 0.254193 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3418(4) 0.8405(3) 0.25840(15) 0.0377(8) Uani 1 1 d . . . . .
H25 H 0.312561 0.896905 0.229997 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4682(4) 0.8472(3) 0.28571(14) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.524765 0.908205 0.276553 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7920(3) 0.8836(2) 0.49499(13) 0.0233(6) Uani 1 1 d . . . . .
H31A H 0.714396 0.886003 0.524019 0.028 Uiso 1 1 calc R U . . .
H31B H 0.872674 0.877088 0.521778 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7985(3) 0.9915(2) 0.45783(14) 0.0253(6) Uani 1 1 d . . . . .
C33 C 0.9208(4) 1.0425(3) 0.44957(17) 0.0308(7) Uani 1 1 d . . . . .
H33 H 0.997261 1.011528 0.469311 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9334(4) 1.1384(3) 0.41272(17) 0.0366(8) Uani 1 1 d . . . . .
H34 H 1.018011 1.171614 0.406771 0.044 Uiso 1 1 calc R U . . .
C35 C 0.8222(5) 1.1848(3) 0.38499(16) 0.0378(8) Uani 1 1 d . . . . .
H35 H 0.829951 1.250271 0.360033 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6995(4) 1.1358(3) 0.39359(17) 0.0369(8) Uani 1 1 d . . . . .
H36 H 0.622990 1.167384 0.374251 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6877(4) 1.0397(2) 0.43074(16) 0.0308(7) Uani 1 1 d . . . . .
H37 H 0.602727 1.007439 0.437338 0.037 Uiso 1 1 calc R U . . .
C41 C 0.7311(3) 0.5826(2) 0.48304(14) 0.0234(6) Uani 1 1 d . . . . .
C42 C 0.7672(3) 0.4924(2) 0.52830(13) 0.0240(6) Uani 1 1 d . . . . .
C43 C 0.7951(3) 0.5095(2) 0.59332(14) 0.0269(6) Uani 1 1 d . . . . .
H43 H 0.789716 0.582008 0.610907 0.032 Uiso 1 1 calc R U . . .
C44 C 0.8303(4) 0.4210(2) 0.63196(15) 0.0311(7) Uani 1 1 d . . . . .
H44 H 0.848727 0.433053 0.675982 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8390(3) 0.3145(2) 0.60678(14) 0.0270(6) Uani 1 1 d . . . . .
C46 C 0.8099(4) 0.2961(2) 0.54257(15) 0.0310(7) Uani 1 1 d . . . . .
H46 H 0.815054 0.223553 0.525129 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7732(4) 0.3854(2) 0.50417(14) 0.0282(7) Uani 1 1 d . . . . .
H47 H 0.751848 0.372709 0.460521 0.034 Uiso 1 1 calc R U . . .
C48 C 0.9183(5) 0.1297(3) 0.62172(19) 0.0450(10) Uani 1 1 d . . . . .
H48A H 0.955758 0.082985 0.655540 0.068 Uiso 1 1 calc R U . . .
H48B H 0.985594 0.142553 0.588665 0.068 Uiso 1 1 calc R U . . .
H48C H 0.841345 0.092541 0.602707 0.068 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 C4 1.225(4) . ?
O2 C41 1.231(4) . ?
O3 C45 1.363(4) . ?
O3 C48 1.432(5) . ?
N1 C11 1.396(4) . ?
N1 C3 1.423(5) . ?
N1 C2 1.436(4) . ?
N2 C4 1.366(3) . ?
N2 C21 1.436(4) . ?
N2 C3 1.474(4) . ?
N3 C41 1.357(4) . ?
N3 C1 1.469(3) . ?
N3 H3N 0.89(3) . ?
C1 C2 1.534(4) . ?
C1 C4 1.537(4) . ?
C1 C31 1.548(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.396(5) . ?
C11 C16 1.406(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.379(4) . ?
C21 C22 1.392(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.518(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.380(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.396(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C41 C42 1.487(4) . ?
C42 C47 1.388(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(4) . ?
C46 C47 1.393(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C45 O3 C48 117.4(3) . . ?
C11 N1 C3 122.3(3) . . ?
C11 N1 C2 123.7(3) . . ?
C3 N1 C2 113.4(3) . . ?
C4 N2 C21 117.5(3) . . ?
C4 N2 C3 125.1(3) . . ?
C21 N2 C3 116.0(2) . . ?
C41 N3 C1 125.2(2) . . ?
C41 N3 H3N 113(3) . . ?
C1 N3 H3N 116(3) . . ?
N3 C1 C2 111.2(2) . . ?
N3 C1 C4 107.3(2) . . ?
C2 C1 C4 112.1(2) . . ?
N3 C1 C31 106.6(2) . . ?
C2 C1 C31 111.0(2) . . ?
C4 C1 C31 108.4(2) . . ?
N1 C2 C1 112.1(3) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 N2 112.5(3) . . ?
N1 C3 H3A 109.1 . . ?
N2 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 N2 122.1(3) . . ?
O1 C4 C1 120.1(2) . . ?
N2 C4 C1 117.6(2) . . ?
N1 C11 C12 122.0(3) . . ?
N1 C11 C16 120.0(3) . . ?
C12 C11 C16 117.9(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C26 C21 C22 120.6(3) . . ?
C26 C21 N2 120.4(3) . . ?
C22 C21 N2 119.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.7(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C32 C31 C1 113.8(2) . . ?
C32 C31 H31A 108.8 . . ?
C1 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C1 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C37 C32 C33 118.7(3) . . ?
C37 C32 C31 122.5(3) . . ?
C33 C32 C31 118.8(3) . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.5(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O2 C41 N3 123.2(3) . . ?
O2 C41 C42 121.0(2) . . ?
N3 C41 C42 115.7(3) . . ?
C47 C42 C43 118.7(3) . . ?
C47 C42 C41 117.4(3) . . ?
C43 C42 C41 123.9(3) . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
O3 C45 C44 115.9(3) . . ?
O3 C45 C46 124.2(3) . . ?
C44 C45 C46 119.9(3) . . ?
C45 C46 C47 119.2(3) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 121.4(3) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C41 N3 C1 C2 -86.1(4) . . . . ?
C41 N3 C1 C4 36.9(4) . . . . ?
C41 N3 C1 C31 152.8(3) . . . . ?
C11 N1 C2 C1 -109.0(4) . . . . ?
C3 N1 C2 C1 62.4(4) . . . . ?
N3 C1 C2 N1 80.3(3) . . . . ?
C4 C1 C2 N1 -39.8(3) . . . . ?
C31 C1 C2 N1 -161.2(3) . . . . ?
C11 N1 C3 N2 126.2(4) . . . . ?
C2 N1 C3 N2 -45.3(5) . . . . ?
C4 N2 C3 N1 8.0(5) . . . . ?
C21 N2 C3 N1 -158.3(3) . . . . ?
C21 N2 C4 O1 -7.3(4) . . . . ?
C3 N2 C4 O1 -173.5(3) . . . . ?
C21 N2 C4 C1 177.7(2) . . . . ?
C3 N2 C4 C1 11.6(4) . . . . ?
N3 C1 C4 O1 67.3(3) . . . . ?
C2 C1 C4 O1 -170.3(2) . . . . ?
C31 C1 C4 O1 -47.5(3) . . . . ?
N3 C1 C4 N2 -117.7(2) . . . . ?
C2 C1 C4 N2 4.7(3) . . . . ?
C31 C1 C4 N2 127.5(2) . . . . ?
C3 N1 C11 C12 -148.1(4) . . . . ?
C2 N1 C11 C12 22.4(5) . . . . ?
C3 N1 C11 C16 34.4(5) . . . . ?
C2 N1 C11 C16 -155.0(3) . . . . ?
N1 C11 C12 C13 -179.3(4) . . . . ?
C16 C11 C12 C13 -1.8(5) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C14 C15 C16 C11 -1.6(7) . . . . ?
N1 C11 C16 C15 179.4(4) . . . . ?
C12 C11 C16 C15 1.8(5) . . . . ?
C4 N2 C21 C26 114.5(3) . . . . ?
C3 N2 C21 C26 -78.1(4) . . . . ?
C4 N2 C21 C22 -66.1(4) . . . . ?
C3 N2 C21 C22 101.3(4) . . . . ?
C26 C21 C22 C23 -1.9(5) . . . . ?
N2 C21 C22 C23 178.6(3) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
N2 C21 C26 C25 -179.7(3) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
N3 C1 C31 C32 175.6(3) . . . . ?
C2 C1 C31 C32 54.3(3) . . . . ?
C4 C1 C31 C32 -69.2(3) . . . . ?
C1 C31 C32 C37 77.3(4) . . . . ?
C1 C31 C32 C33 -101.3(3) . . . . ?
C37 C32 C33 C34 -2.3(5) . . . . ?
C31 C32 C33 C34 176.3(3) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C33 C32 C37 C36 2.4(5) . . . . ?
C31 C32 C37 C36 -176.1(3) . . . . ?
C35 C36 C37 C32 -1.5(5) . . . . ?
C1 N3 C41 O2 -8.4(5) . . . . ?
C1 N3 C41 C42 170.7(3) . . . . ?
O2 C41 C42 C47 31.0(5) . . . . ?
N3 C41 C42 C47 -148.2(3) . . . . ?
O2 C41 C42 C43 -149.0(3) . . . . ?
N3 C41 C42 C43 31.9(5) . . . . ?
C47 C42 C43 C44 1.3(5) . . . . ?
C41 C42 C43 C44 -178.8(3) . . . . ?
C42 C43 C44 C45 0.2(6) . . . . ?
C48 O3 C45 C44 -165.5(4) . . . . ?
C48 O3 C45 C46 14.0(5) . . . . ?
C43 C44 C45 O3 178.4(3) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
O3 C45 C46 C47 -179.0(3) . . . . ?
C44 C45 C46 C47 0.4(6) . . . . ?
C43 C42 C47 C46 -1.9(5) . . . . ?
C41 C42 C47 C46 178.1(3) . . . . ?
C45 C46 C47 C42 1.1(6) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.067



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
