# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_rpr022
_database_code_depnum_ccdc_archive 'CCDC 2212549'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H34 N2 O5'
_chemical_formula_sum            'C29 H34 N2 O5'
_chemical_formula_weight         490.58

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                   10.5032(4)
_cell_length_b                   12.2302(5)
_cell_length_c                   19.6985(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2530.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9131
_cell_measurement_theta_min      4.49
_cell_measurement_theta_max      68.35

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(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            12030
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.255
_diffrn_reflns_theta_max         68.342
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4512
_reflns_number_gt                4278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.968

_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    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0455P)²+0.6112P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1770 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4512
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.27502(16) 0.35757(13) 0.35861(8) 0.0149(3) Uani 1 1 d . . . . .
O2 O 0.17592(17) 0.27938(14) 0.26925(9) 0.0190(4) Uani 1 1 d . . . . .
O3 O 0.01442(17) 0.46937(14) 0.34774(9) 0.0187(4) Uani 1 1 d D . . . .
H3O H 0.043(4) 0.497(3) 0.3842(16) 0.042(11) Uiso 1 1 d D . . . .
O4 O 0.0481(2) 0.64566(16) 0.43990(9) 0.0262(4) Uani 1 1 d . . . . .
O5 O -0.0987(2) 0.77623(16) 0.41600(10) 0.0284(5) Uani 1 1 d . . . . .
N1 N 0.09588(19) 0.63592(16) 0.30047(10) 0.0142(4) Uani 1 1 d . . . . .
N2 N 0.0053(2) 0.70118(16) 0.33120(10) 0.0162(4) Uani 1 1 d D . . . .
H2N H -0.051(3) 0.734(3) 0.3030(16) 0.027(9) Uiso 1 1 d D . . . .
C1 C 0.2177(2) 0.35886(19) 0.29879(12) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.2058(2) 0.47448(19) 0.26968(12) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.2027(2) 0.4730(2) 0.19060(12) 0.0175(5) Uani 1 1 d . . . . .
H3A H 0.274897 0.515496 0.171967 0.021 Uiso 1 1 calc R U . . .
H3B H 0.208684 0.396987 0.173579 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0749(3) 0.5249(2) 0.16908(13) 0.0260(6) Uani 1 1 d . . . . .
H4A H 0.084202 0.604646 0.162098 0.031 Uiso 1 1 calc R U . . .
H4B H 0.042774 0.491328 0.126676 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0142(2) 0.5008(2) 0.22844(13) 0.0205(5) Uani 1 1 d . . . . .
H5A H -0.087813 0.551340 0.228494 0.025 Uiso 1 1 calc R U . . .
H5B H -0.045838 0.424585 0.226563 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0687(2) 0.51859(19) 0.29018(12) 0.0133(4) Uani 1 1 d . . . . .
C7 C -0.0110(2) 0.70191(19) 0.39957(13) 0.0177(5) Uani 1 1 d . . . . .
C8 C -0.1312(4) 0.7883(3) 0.48772(15) 0.0388(8) Uani 1 1 d . . . . .
H8A H -0.059223 0.763295 0.516222 0.047 Uiso 1 1 calc R U . . .
H8B H -0.206425 0.742794 0.498580 0.047 Uiso 1 1 calc R U . . .
C9 C -0.1591(4) 0.9039(3) 0.50224(16) 0.0399(8) Uani 1 1 d . . . . .
H9A H -0.189077 0.911133 0.549147 0.060 Uiso 1 1 calc R U . . .
H9B H -0.225247 0.930105 0.471112 0.060 Uiso 1 1 calc R U . . .
H9C H -0.081711 0.947552 0.496123 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2944(2) 0.56016(19) 0.29808(12) 0.0137(4) Uani 1 1 d . . . . .
C12 C 0.2253(2) 0.65237(19) 0.31355(11) 0.0143(4) Uani 1 1 d . . . . .
C13 C 0.2819(3) 0.74965(19) 0.33646(12) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.232222 0.812750 0.345956 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4112(2) 0.7501(2) 0.34458(13) 0.0189(5) Uani 1 1 d . . . . .
H14 H 0.451405 0.815074 0.360056 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4875(2) 0.6569(2) 0.33071(12) 0.0169(5) Uani 1 1 d . . . . .
C16 C 0.6198(2) 0.6559(2) 0.34299(13) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.659802 0.719279 0.361011 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6915(2) 0.5651(2) 0.32933(13) 0.0230(5) Uani 1 1 d . . . . .
H17 H 0.780029 0.565101 0.339241 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6344(2) 0.4714(2) 0.30056(13) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.685389 0.409660 0.289713 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5065(2) 0.4688(2) 0.28821(12) 0.0177(5) Uani 1 1 d . . . . .
H19 H 0.469508 0.405460 0.268482 0.021 Uiso 1 1 calc R U . . .
C20 C 0.4279(2) 0.56009(19) 0.30459(12) 0.0143(4) Uani 1 1 d . . . . .
C21 C 0.3005(2) 0.25347(18) 0.39446(12) 0.0138(4) Uani 1 1 d . . . . .
C22 C 0.3934(2) 0.18317(19) 0.35446(13) 0.0195(5) Uani 1 1 d . . . . .
H22A H 0.472117 0.224910 0.344935 0.023 Uiso 1 1 calc R U . . .
H22B H 0.354850 0.161311 0.310639 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4248(3) 0.0809(2) 0.39700(15) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.485422 0.033394 0.371265 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4856(3) 0.1149(2) 0.46452(15) 0.0279(6) Uani 1 1 d . . . . .
H24A H 0.565305 0.155752 0.455806 0.034 Uiso 1 1 calc R U . . .
H24B H 0.506852 0.049038 0.491477 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3922(3) 0.1870(2) 0.50419(13) 0.0230(5) Uani 1 1 d . . . . .
H25 H 0.431918 0.209758 0.548122 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3609(3) 0.2894(2) 0.46151(13) 0.0196(5) Uani 1 1 d . . . . .
H26A H 0.301219 0.337103 0.486719 0.024 Uiso 1 1 calc R U . . .
H26B H 0.439690 0.331323 0.452466 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2708(3) 0.1223(3) 0.51834(14) 0.0298(6) Uani 1 1 d . . . . .
H27A H 0.291196 0.056514 0.545530 0.036 Uiso 1 1 calc R U . . .
H27B H 0.210373 0.167842 0.544575 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3024(3) 0.0176(2) 0.41078(16) 0.0318(7) Uani 1 1 d . . . . .
H28A H 0.262636 -0.004127 0.367249 0.038 Uiso 1 1 calc R U . . .
H28B H 0.322060 -0.049655 0.436720 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2105(3) 0.0885(2) 0.45104(15) 0.0283(6) Uani 1 1 d . . . . .
H29 H 0.130881 0.046186 0.460245 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1774(2) 0.1911(2) 0.40934(14) 0.0203(5) Uani 1 1 d . . . . .
H30A H 0.135652 0.169757 0.366276 0.024 Uiso 1 1 calc R U . . .
H30B H 0.117962 0.238196 0.435185 0.024 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 C1 1.324(3) . ?
O1 C21 1.480(3) . ?
O2 C1 1.215(3) . ?
O3 C6 1.405(3) . ?
O4 C7 1.221(3) . ?
O5 C7 1.334(3) . ?
O5 C8 1.461(3) . ?
N1 N2 1.382(3) . ?
N1 C12 1.398(3) . ?
N1 C6 1.477(3) . ?
N2 C7 1.358(3) . ?
C1 C2 1.531(3) . ?
C2 C11 1.509(3) . ?
C2 C3 1.558(3) . ?
C2 C6 1.590(3) . ?
C3 C4 1.544(3) . ?
C4 C5 1.526(4) . ?
C5 C6 1.512(3) . ?
C8 C9 1.473(4) . ?
C11 C12 1.375(3) . ?
C11 C20 1.408(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.368(4) . ?
C14 C15 1.420(4) . ?
C15 C16 1.411(4) . ?
C15 C20 1.435(3) . ?
C16 C17 1.368(4) . ?
C17 C18 1.412(4) . ?
C18 C19 1.366(4) . ?
C19 C20 1.426(3) . ?
C21 C22 1.520(3) . ?
C21 C26 1.529(3) . ?
C21 C30 1.530(3) . ?
C22 C23 1.541(3) . ?
C23 C28 1.525(4) . ?
C23 C24 1.533(4) . ?
C24 C25 1.533(4) . ?
C25 C27 1.526(4) . ?
C25 C26 1.544(3) . ?
C27 C29 1.526(4) . ?
C28 C29 1.521(5) . ?
C29 C30 1.540(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
C1 O1 C21 121.16(17) . . ?
C7 O5 C8 117.7(2) . . ?
N2 N1 C12 120.38(19) . . ?
N2 N1 C6 119.23(19) . . ?
C12 N1 C6 110.66(18) . . ?
C7 N2 N1 121.7(2) . . ?
O2 C1 O1 125.5(2) . . ?
O2 C1 C2 122.0(2) . . ?
O1 C1 C2 112.42(19) . . ?
C11 C2 C1 116.92(19) . . ?
C11 C2 C3 113.07(19) . . ?
C1 C2 C3 111.42(19) . . ?
C11 C2 C6 103.20(17) . . ?
C1 C2 C6 106.96(19) . . ?
C3 C2 C6 103.81(17) . . ?
C4 C3 C2 106.73(19) . . ?
C5 C4 C3 104.1(2) . . ?
C6 C5 C4 103.6(2) . . ?
O3 C6 N1 112.58(19) . . ?
O3 C6 C5 110.7(2) . . ?
N1 C6 C5 111.20(19) . . ?
O3 C6 C2 115.30(18) . . ?
N1 C6 C2 100.94(17) . . ?
C5 C6 C2 105.58(18) . . ?
O4 C7 O5 125.3(2) . . ?
O4 C7 N2 125.3(2) . . ?
O5 C7 N2 109.4(2) . . ?
O5 C8 C9 109.4(2) . . ?
C12 C11 C20 120.4(2) . . ?
C12 C11 C2 109.0(2) . . ?
C20 C11 C2 130.3(2) . . ?
C11 C12 N1 110.8(2) . . ?
C11 C12 C13 122.8(2) . . ?
N1 C12 C13 126.4(2) . . ?
C14 C13 C12 117.5(2) . . ?
C13 C14 C15 122.3(2) . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 C20 119.0(2) . . ?
C14 C15 C20 119.0(2) . . ?
C17 C16 C15 121.0(2) . . ?
C16 C17 C18 120.3(2) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.8(2) . . ?
C11 C20 C19 123.8(2) . . ?
C11 C20 C15 117.8(2) . . ?
C19 C20 C15 118.3(2) . . ?
O1 C21 C22 110.81(19) . . ?
O1 C21 C26 103.89(18) . . ?
C22 C21 C26 110.12(19) . . ?
O1 C21 C30 111.54(18) . . ?
C22 C21 C30 111.1(2) . . ?
C26 C21 C30 109.2(2) . . ?
C21 C22 C23 108.3(2) . . ?
C28 C23 C24 109.5(2) . . ?
C28 C23 C22 109.2(2) . . ?
C24 C23 C22 109.9(2) . . ?
C23 C24 C25 109.4(2) . . ?
C27 C25 C24 109.2(2) . . ?
C27 C25 C26 110.0(2) . . ?
C24 C25 C26 109.0(2) . . ?
C21 C26 C25 109.0(2) . . ?
C29 C27 C25 109.2(2) . . ?
C29 C28 C23 109.8(2) . . ?
C28 C29 C27 110.1(2) . . ?
C28 C29 C30 109.3(2) . . ?
C27 C29 C30 109.7(2) . . ?
C21 C30 C29 108.5(2) . . ?

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
C12 N1 N2 C7 -63.5(3) . . . . ?
C6 N1 N2 C7 79.3(3) . . . . ?
C21 O1 C1 O2 3.5(3) . . . . ?
C21 O1 C1 C2 -177.65(19) . . . . ?
O2 C1 C2 C11 -161.3(2) . . . . ?
O1 C1 C2 C11 19.9(3) . . . . ?
O2 C1 C2 C3 -29.1(3) . . . . ?
O1 C1 C2 C3 152.06(19) . . . . ?
O2 C1 C2 C6 83.7(3) . . . . ?
O1 C1 C2 C6 -95.1(2) . . . . ?
C11 C2 C3 C4 -105.8(2) . . . . ?
C1 C2 C3 C4 120.2(2) . . . . ?
C6 C2 C3 C4 5.4(3) . . . . ?
C2 C3 C4 C5 -27.9(3) . . . . ?
C3 C4 C5 C6 40.2(3) . . . . ?
N2 N1 C6 O3 -44.6(3) . . . . ?
C12 N1 C6 O3 101.5(2) . . . . ?
N2 N1 C6 C5 80.3(3) . . . . ?
C12 N1 C6 C5 -133.6(2) . . . . ?
N2 N1 C6 C2 -168.13(18) . . . . ?
C12 N1 C6 C2 -22.0(2) . . . . ?
C4 C5 C6 O3 -162.5(2) . . . . ?
C4 C5 C6 N1 71.6(2) . . . . ?
C4 C5 C6 C2 -37.0(2) . . . . ?
C11 C2 C6 O3 -99.9(2) . . . . ?
C1 C2 C6 O3 24.0(2) . . . . ?
C3 C2 C6 O3 141.9(2) . . . . ?
C11 C2 C6 N1 21.7(2) . . . . ?
C1 C2 C6 N1 145.61(18) . . . . ?
C3 C2 C6 N1 -96.5(2) . . . . ?
C11 C2 C6 C5 137.58(19) . . . . ?
C1 C2 C6 C5 -98.5(2) . . . . ?
C3 C2 C6 C5 19.4(2) . . . . ?
C8 O5 C7 O4 -2.9(4) . . . . ?
C8 O5 C7 N2 179.1(3) . . . . ?
N1 N2 C7 O4 -1.6(4) . . . . ?
N1 N2 C7 O5 176.4(2) . . . . ?
C7 O5 C8 C9 145.1(3) . . . . ?
C1 C2 C11 C12 -132.5(2) . . . . ?
C3 C2 C11 C12 96.1(2) . . . . ?
C6 C2 C11 C12 -15.4(2) . . . . ?
C1 C2 C11 C20 53.1(3) . . . . ?
C3 C2 C11 C20 -78.4(3) . . . . ?
C6 C2 C11 C20 170.1(2) . . . . ?
C20 C11 C12 N1 177.2(2) . . . . ?
C2 C11 C12 N1 2.1(3) . . . . ?
C20 C11 C12 C13 -0.2(4) . . . . ?
C2 C11 C12 C13 -175.3(2) . . . . ?
N2 N1 C12 C11 159.4(2) . . . . ?
C6 N1 C12 C11 13.7(3) . . . . ?
N2 N1 C12 C13 -23.3(4) . . . . ?
C6 N1 C12 C13 -169.0(2) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
N1 C12 C13 C14 -178.3(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -176.2(2) . . . . ?
C13 C14 C15 C20 2.6(4) . . . . ?
C14 C15 C16 C17 179.9(2) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C19 -2.3(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C12 C11 C20 C19 -178.6(2) . . . . ?
C2 C11 C20 C19 -4.7(4) . . . . ?
C12 C11 C20 C15 2.9(3) . . . . ?
C2 C11 C20 C15 176.8(2) . . . . ?
C18 C19 C20 C11 -175.0(2) . . . . ?
C18 C19 C20 C15 3.5(3) . . . . ?
C16 C15 C20 C11 174.9(2) . . . . ?
C14 C15 C20 C11 -4.0(3) . . . . ?
C16 C15 C20 C19 -3.8(3) . . . . ?
C14 C15 C20 C19 177.4(2) . . . . ?
C1 O1 C21 C22 64.3(3) . . . . ?
C1 O1 C21 C26 -177.4(2) . . . . ?
C1 O1 C21 C30 -60.0(3) . . . . ?
O1 C21 C22 C23 175.3(2) . . . . ?
C26 C21 C22 C23 60.9(3) . . . . ?
C30 C21 C22 C23 -60.2(3) . . . . ?
C21 C22 C23 C28 59.9(3) . . . . ?
C21 C22 C23 C24 -60.2(3) . . . . ?
C28 C23 C24 C25 -59.7(3) . . . . ?
C22 C23 C24 C25 60.3(3) . . . . ?
C23 C24 C25 C27 60.4(3) . . . . ?
C23 C24 C25 C26 -59.7(3) . . . . ?
O1 C21 C26 C25 179.9(2) . . . . ?
C22 C21 C26 C25 -61.4(3) . . . . ?
C30 C21 C26 C25 60.8(3) . . . . ?
C27 C25 C26 C21 -59.7(3) . . . . ?
C24 C25 C26 C21 60.1(3) . . . . ?
C24 C25 C27 C29 -60.4(3) . . . . ?
C26 C25 C27 C29 59.2(3) . . . . ?
C24 C23 C28 C29 59.1(3) . . . . ?
C22 C23 C28 C29 -61.4(3) . . . . ?
C23 C28 C29 C27 -59.4(3) . . . . ?
C23 C28 C29 C30 61.1(3) . . . . ?
C25 C27 C29 C28 60.1(3) . . . . ?
C25 C27 C29 C30 -60.2(3) . . . . ?
O1 C21 C30 C29 -175.9(2) . . . . ?
C22 C21 C30 C29 59.9(3) . . . . ?
C26 C21 C30 C29 -61.7(3) . . . . ?
C28 C29 C30 C21 -59.3(3) . . . . ?
C27 C29 C30 C21 61.5(3) . . . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.047


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