# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_sba165
_database_code_depnum_ccdc_archive 'CCDC 2118335'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-01-17 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         ?
_chemical_formula_sum            'C32 H29 N O2'
_chemical_formula_weight         459.56

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.0831(6)
_cell_length_b                   11.0488(7)
_cell_length_c                   12.1046(8)
_cell_angle_alpha                89.0099(13)
_cell_angle_beta                 65.3981(12)
_cell_angle_gamma                86.2373(13)
_cell_volume                     1223.39(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4054
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.15

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17663
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.847
_diffrn_reflns_theta_max         26.854
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5235
_reflns_number_gt                3790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014 (Sheldrick 2014)'
_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)+(0.0403P)²+0.4346P] 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_number_reflns         5235
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
N1 N 0.59922(15) 0.73890(11) 0.48714(12) 0.0277(3) Uani 1 1 d . . . . .
C2 C 0.57227(18) 0.80549(14) 0.59185(14) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.51061(14) 0.90531(10) 0.61514(11) 0.0377(3) Uani 1 1 d . . . . .
C3 C 0.63646(18) 0.73267(14) 0.66945(14) 0.0257(4) Uani 1 1 d . . . . .
C4 C 0.51999(18) 0.69765(14) 0.79298(14) 0.0269(4) Uani 1 1 d . . . . .
C5 C 0.56107(18) 0.62834(15) 0.86672(15) 0.0291(4) Uani 1 1 d . . . . .
H5 H 0.486788 0.616985 0.945690 0.035 Uiso 1 1 calc R U . . .
C6 C 0.70432(18) 0.56748(14) 0.84299(15) 0.0283(4) Uani 1 1 d . . . . .
C7 C 0.73835(19) 0.54500(16) 0.94285(16) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.673270 0.577177 1.020164 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8627(2) 0.47800(17) 0.93268(17) 0.0397(4) Uani 1 1 d . . . . .
H8 H 0.883511 0.465824 1.001857 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9571(2) 0.42847(18) 0.82175(18) 0.0433(5) Uani 1 1 d . . . . .
H9 H 1.043519 0.382454 0.813994 0.052 Uiso 1 1 calc R U . . .
C10 C 0.9253(2) 0.44612(16) 0.72234(17) 0.0367(4) Uani 1 1 d . . . . .
H10 H 0.989375 0.409695 0.646798 0.044 Uiso 1 1 calc R U . . .
C11 C 0.80102(18) 0.51629(14) 0.72933(15) 0.0287(4) Uani 1 1 d . . . . .
C12 C 0.77348(18) 0.52641(14) 0.62044(15) 0.0292(4) Uani 1 1 d . . . . .
H12 H 0.812481 0.462228 0.562346 0.035 Uiso 1 1 calc R U . . .
C13 C 0.69800(18) 0.61837(14) 0.59551(14) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.66620(18) 0.62447(14) 0.48666(15) 0.0281(4) Uani 1 1 d . . . . .
O14 O 0.69371(14) 0.54620(10) 0.40968(11) 0.0382(3) Uani 1 1 d . . . . .
C21 C 0.54615(19) 0.78608(14) 0.39660(14) 0.0289(4) Uani 1 1 d . . . . .
H21 H 0.526362 0.875720 0.410094 0.035 Uiso 1 1 calc R U . . .
C22 C 0.40242(19) 0.73324(17) 0.41734(16) 0.0356(4) Uani 1 1 d . . . . .
H22A H 0.330609 0.749623 0.502086 0.043 Uiso 1 1 calc R U . . .
H22B H 0.417640 0.644256 0.404426 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3435(2) 0.79013(19) 0.32930(17) 0.0412(5) Uani 1 1 d . . . . .
H23A H 0.252431 0.752517 0.340415 0.049 Uiso 1 1 calc R U . . .
H23B H 0.319791 0.877908 0.347706 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4545(2) 0.7727(2) 0.19820(17) 0.0463(5) Uani 1 1 d . . . . .
H24A H 0.470537 0.685157 0.177106 0.056 Uiso 1 1 calc R U . . .
H24B H 0.415814 0.814301 0.143652 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5988(2) 0.82312(18) 0.17914(16) 0.0424(5) Uani 1 1 d . . . . .
H25A H 0.584541 0.912044 0.192594 0.051 Uiso 1 1 calc R U . . .
H25B H 0.670496 0.807187 0.094276 0.051 Uiso 1 1 calc R U . . .
C26 C 0.65863(19) 0.76545(17) 0.26601(15) 0.0356(4) Uani 1 1 d . . . . .
H26A H 0.680320 0.677360 0.248669 0.043 Uiso 1 1 calc R U . . .
H26B H 0.750539 0.801951 0.254428 0.043 Uiso 1 1 calc R U . . .
C31 C 0.75243(18) 0.80894(14) 0.68063(14) 0.0266(4) Uani 1 1 d . . . . .
C32 C 0.8931(2) 0.80544(17) 0.59017(16) 0.0413(5) Uani 1 1 d . . . . .
H32 H 0.919894 0.750812 0.523500 0.050 Uiso 1 1 calc R U . . .
C33 C 0.9955(2) 0.88020(18) 0.59514(18) 0.0476(5) Uani 1 1 d . . . . .
H33 H 1.091246 0.876053 0.531598 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9614(2) 0.96056(16) 0.69043(17) 0.0375(4) Uani 1 1 d . . . . .
C35 C 0.8210(2) 0.96388(17) 0.78008(17) 0.0406(5) Uani 1 1 d . . . . .
H35 H 0.794438 1.018477 0.846754 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7178(2) 0.88996(16) 0.77573(16) 0.0353(4) Uani 1 1 d . . . . .
H36 H 0.621828 0.894968 0.838931 0.042 Uiso 1 1 calc R U . . .
C38 C 1.0748(3) 1.0411(2) 0.6947(2) 0.0566(6) Uani 1 1 d . . . . .
H38A H 1.029498 1.122539 0.722738 0.085 Uiso 1 1 calc R U . . .
H38B H 1.154036 1.046033 0.613275 0.085 Uiso 1 1 calc R U . . .
H38C H 1.114464 1.007074 0.750819 0.085 Uiso 1 1 calc R U . . .
C41 C 0.36275(18) 0.73466(15) 0.82816(15) 0.0288(4) Uani 1 1 d . . . . .
C42 C 0.2864(2) 0.81529(18) 0.92292(17) 0.0419(5) Uani 1 1 d . . . . .
H42 H 0.335509 0.851161 0.964848 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1386(2) 0.8441(2) 0.9572(2) 0.0545(6) Uani 1 1 d . . . . .
H43 H 0.087331 0.899751 1.022357 0.065 Uiso 1 1 calc R U . . .
C44 C 0.0656(2) 0.7930(2) 0.89770(19) 0.0511(5) Uani 1 1 d . . . . .
H44 H -0.035883 0.812563 0.922048 0.061 Uiso 1 1 calc R U . . .
C45 C 0.1406(2) 0.71330(19) 0.80254(18) 0.0446(5) Uani 1 1 d . . . . .
H45 H 0.090952 0.678467 0.760479 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2878(2) 0.68381(16) 0.76805(16) 0.0360(4) Uani 1 1 d . . . . .
H46 H 0.338474 0.628294 0.702679 0.043 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
N1 C14 1.393(2) . ?
N1 C2 1.3931(19) . ?
N1 C21 1.480(2) . ?
C2 O2 1.2071(19) . ?
C2 C3 1.536(2) . ?
C3 C13 1.502(2) . ?
C3 C4 1.530(2) . ?
C3 C31 1.537(2) . ?
C4 C5 1.341(2) . ?
C4 C41 1.490(2) . ?
C5 C6 1.468(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(2) . ?
C6 C11 1.415(2) . ?
C7 C8 1.374(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(2) . ?
C12 C13 1.335(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.480(2) . ?
C14 O14 1.2142(18) . ?
C21 C22 1.519(2) . ?
C21 C26 1.524(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.529(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.381(2) . ?
C31 C32 1.383(2) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(3) . ?
C34 C38 1.512(3) . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.383(2) . ?
C41 C46 1.394(2) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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
C14 N1 C2 112.31(13) . . ?
C14 N1 C21 126.61(13) . . ?
C2 N1 C21 120.81(13) . . ?
O2 C2 N1 124.63(15) . . ?
O2 C2 C3 126.32(14) . . ?
N1 C2 C3 109.03(13) . . ?
C13 C3 C4 107.73(13) . . ?
C13 C3 C2 102.11(12) . . ?
C4 C3 C2 112.98(13) . . ?
C13 C3 C31 114.02(13) . . ?
C4 C3 C31 112.74(12) . . ?
C2 C3 C31 106.88(12) . . ?
C5 C4 C41 120.50(15) . . ?
C5 C4 C3 118.81(15) . . ?
C41 C4 C3 120.62(14) . . ?
C4 C5 C6 129.31(16) . . ?
C4 C5 H5 115.3 . . ?
C6 C5 H5 115.3 . . ?
C7 C6 C11 117.92(15) . . ?
C7 C6 C5 117.49(15) . . ?
C11 C6 C5 124.04(15) . . ?
C8 C7 C6 122.22(17) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 119.79(17) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.58(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.90(17) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 118.56(16) . . ?
C10 C11 C12 118.05(15) . . ?
C6 C11 C12 123.28(15) . . ?
C13 C12 C11 125.44(15) . . ?
C13 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
C12 C13 C14 124.54(14) . . ?
C12 C13 C3 126.22(15) . . ?
C14 C13 C3 109.22(13) . . ?
O14 C14 N1 125.52(15) . . ?
O14 C14 C13 127.38(15) . . ?
N1 C14 C13 107.09(13) . . ?
N1 C21 C22 110.45(13) . . ?
N1 C21 C26 112.91(14) . . ?
C22 C21 C26 111.33(14) . . ?
N1 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C26 C21 H21 107.3 . . ?
C21 C22 C23 109.71(15) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.22(16) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.97(15) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.07(15) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 109.50(15) . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C36 C31 C32 117.60(16) . . ?
C36 C31 C3 121.55(15) . . ?
C32 C31 C3 120.67(14) . . ?
C31 C32 C33 121.13(17) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 121.35(18) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 117.26(17) . . ?
C35 C34 C38 122.09(18) . . ?
C33 C34 C38 120.65(18) . . ?
C34 C35 C36 121.85(17) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 120.82(17) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 C46 118.45(16) . . ?
C42 C41 C4 121.66(15) . . ?
C46 C41 C4 119.84(15) . . ?
C41 C42 C43 120.49(18) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.58(19) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.53(19) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.24(18) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.70(17) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?

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
C14 N1 C2 O2 -177.24(16) . . . . ?
C21 N1 C2 O2 -2.8(3) . . . . ?
C14 N1 C2 C3 4.05(18) . . . . ?
C21 N1 C2 C3 178.53(13) . . . . ?
O2 C2 C3 C13 -179.84(16) . . . . ?
N1 C2 C3 C13 -1.16(17) . . . . ?
O2 C2 C3 C4 64.7(2) . . . . ?
N1 C2 C3 C4 -116.58(14) . . . . ?
O2 C2 C3 C31 -59.8(2) . . . . ?
N1 C2 C3 C31 118.85(14) . . . . ?
C13 C3 C4 C5 64.49(18) . . . . ?
C2 C3 C4 C5 176.50(14) . . . . ?
C31 C3 C4 C5 -62.19(19) . . . . ?
C13 C3 C4 C41 -112.47(16) . . . . ?
C2 C3 C4 C41 -0.5(2) . . . . ?
C31 C3 C4 C41 120.85(15) . . . . ?
C41 C4 C5 C6 170.06(16) . . . . ?
C3 C4 C5 C6 -6.9(3) . . . . ?
C4 C5 C6 C7 153.47(17) . . . . ?
C4 C5 C6 C11 -35.2(3) . . . . ?
C11 C6 C7 C8 1.5(3) . . . . ?
C5 C6 C7 C8 173.30(16) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C6 -1.6(3) . . . . ?
C9 C10 C11 C12 -177.87(17) . . . . ?
C7 C6 C11 C10 0.0(2) . . . . ?
C5 C6 C11 C10 -171.27(16) . . . . ?
C7 C6 C11 C12 176.02(15) . . . . ?
C5 C6 C11 C12 4.8(3) . . . . ?
C10 C11 C12 C13 -154.23(17) . . . . ?
C6 C11 C12 C13 29.7(3) . . . . ?
C11 C12 C13 C14 -177.39(16) . . . . ?
C11 C12 C13 C3 4.7(3) . . . . ?
C4 C3 C13 C12 -64.5(2) . . . . ?
C2 C3 C13 C12 176.27(16) . . . . ?
C31 C3 C13 C12 61.4(2) . . . . ?
C4 C3 C13 C14 117.32(14) . . . . ?
C2 C3 C13 C14 -1.88(17) . . . . ?
C31 C3 C13 C14 -116.76(15) . . . . ?
C2 N1 C14 O14 175.52(17) . . . . ?
C21 N1 C14 O14 1.4(3) . . . . ?
C2 N1 C14 C13 -5.19(18) . . . . ?
C21 N1 C14 C13 -179.28(14) . . . . ?
C12 C13 C14 O14 5.4(3) . . . . ?
C3 C13 C14 O14 -176.44(17) . . . . ?
C12 C13 C14 N1 -173.90(16) . . . . ?
C3 C13 C14 N1 4.29(18) . . . . ?
C14 N1 C21 C22 76.9(2) . . . . ?
C2 N1 C21 C22 -96.78(17) . . . . ?
C14 N1 C21 C26 -48.5(2) . . . . ?
C2 N1 C21 C26 137.84(15) . . . . ?
N1 C21 C22 C23 175.76(14) . . . . ?
C26 C21 C22 C23 -57.96(19) . . . . ?
C21 C22 C23 C24 56.3(2) . . . . ?
C22 C23 C24 C25 -55.9(2) . . . . ?
C23 C24 C25 C26 56.4(2) . . . . ?
N1 C21 C26 C25 -176.70(14) . . . . ?
C22 C21 C26 C25 58.39(19) . . . . ?
C24 C25 C26 C21 -57.1(2) . . . . ?
C13 C3 C31 C36 -156.60(15) . . . . ?
C4 C3 C31 C36 -33.4(2) . . . . ?
C2 C3 C31 C36 91.36(18) . . . . ?
C13 C3 C31 C32 28.5(2) . . . . ?
C4 C3 C31 C32 151.73(16) . . . . ?
C2 C3 C31 C32 -83.55(19) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
C3 C31 C32 C33 175.34(17) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C32 C33 C34 C38 179.7(2) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C38 C34 C35 C36 -179.99(18) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
C3 C31 C36 C35 -175.56(16) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C5 C4 C41 C42 68.9(2) . . . . ?
C3 C4 C41 C42 -114.19(19) . . . . ?
C5 C4 C41 C46 -108.49(19) . . . . ?
C3 C4 C41 C46 68.4(2) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
C4 C41 C42 C43 -177.19(18) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C44 C45 C46 C41 -0.4(3) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
C4 C41 C46 C45 177.41(16) . . . . ?

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041

