# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelx
_audit_block_doi                 10.5517/cc1jc4jk
_database_code_depnum_ccdc_archive 'CCDC 1410888'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;

_audit_creation_date             2015-06-20T13:20:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        AMINABOC
_chemical_formula_moiety         'C22 H26 N2 O4'
_chemical_formula_sum            'C22 H26 N2 O4'
_chemical_formula_weight         382.45
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'
_space_group_IT_number           79
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'

_cell_length_a                   21.4753(12)
_cell_length_b                   21.4753(12)
_cell_length_c                   9.2644(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4272.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5530
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.66
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.987
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.989

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.003505
_diffrn_orient_matrix_ub_12      0.043882
_diffrn_orient_matrix_ub_13      0.035188
_diffrn_orient_matrix_ub_21      -0.033073
_diffrn_orient_matrix_ub_22      0.013045
_diffrn_orient_matrix_ub_23      -0.06971
_diffrn_orient_matrix_ub_31      -0.032592
_diffrn_orient_matrix_ub_32      -0.008518
_diffrn_orient_matrix_ub_33      0.074522
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_number            21153
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         30.161
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_coverage         0.877
_reflns_number_total             6244
_reflns_number_gt                5131
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+1.9398P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     257
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.64257(10) 0.16502(10) 0.3808(2) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.68966(12) 0.19790(12) 0.4352(3) 0.0182(5) Uani 1 1 d . . . . .
C3 C 0.74919(12) 0.17540(13) 0.4606(3) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.76207(13) 0.11449(13) 0.4236(3) 0.0263(6) Uani 1 1 d . . . . .
H4 H 0.8025 0.0975 0.4376 0.032 Uiso 1 1 calc R U . . .
C5 C 0.71462(14) 0.07892(13) 0.3657(3) 0.0273(6) Uani 1 1 d . . . . .
H5 H 0.7218 0.0369 0.3386 0.033 Uiso 1 1 calc R U . . .
C6 C 0.65639(14) 0.10575(13) 0.3480(3) 0.0254(6) Uani 1 1 d . . . . .
H6 H 0.624 0.0804 0.3101 0.03 Uiso 1 1 calc R U . . .
C7 C 0.68666(12) 0.26691(12) 0.4718(3) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.6949 0.2901 0.3801 0.024 Uiso 1 1 calc R U . . .
C8 C 0.74453(12) 0.27618(13) 0.5691(3) 0.0244(6) Uani 1 1 d . . . . .
H8A H 0.7626 0.3181 0.5549 0.029 Uiso 1 1 calc R U . . .
H8B H 0.7335 0.271 0.6721 0.029 Uiso 1 1 calc R U . . .
C9 C 0.79056(12) 0.22539(13) 0.5209(3) 0.0254(6) Uani 1 1 d . . . . .
H9A H 0.8194 0.2414 0.4463 0.03 Uiso 1 1 calc R U . . .
H9B H 0.8151 0.2097 0.6037 0.03 Uiso 1 1 calc R U . . .
N10 N 0.62744(10) 0.29021(10) 0.5283(2) 0.0206(5) Uani 1 1 d . . . . .
C11 C 0.60462(14) 0.35075(12) 0.4743(3) 0.0268(6) Uani 1 1 d . . . . .
H11 H 0.5656 0.3606 0.5286 0.032 Uiso 1 1 calc R U . . .
C12 C 0.58749(11) 0.34748(12) 0.3157(3) 0.0215(5) Uani 1 1 d . . . . .
C13 C 0.56390(11) 0.29287(12) 0.2565(3) 0.0220(5) Uani 1 1 d . . . . .
H13 H 0.5603 0.2568 0.3154 0.026 Uiso 1 1 calc R U . . .
C14 C 0.54555(13) 0.29002(14) 0.1134(3) 0.0266(6) Uani 1 1 d . . . . .
H14 H 0.5298 0.2521 0.0752 0.032 Uiso 1 1 calc R U . . .
C15 C 0.54999(13) 0.34197(14) 0.0254(3) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.5369 0.3401 -0.0725 0.036 Uiso 1 1 calc R U . . .
C16 C 0.57359(14) 0.39628(14) 0.0819(3) 0.0314(7) Uani 1 1 d . . . . .
H16 H 0.5771 0.432 0.0221 0.038 Uiso 1 1 calc R U . . .
C17 C 0.59236(13) 0.39959(12) 0.2256(3) 0.0271(6) Uani 1 1 d . . . . .
H17 H 0.6086 0.4375 0.2628 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6520(2) 0.40173(15) 0.5108(5) 0.0606(13) Uani 1 1 d . . . . .
H18A H 0.6893 0.3963 0.4513 0.091 Uiso 1 1 calc R U . . .
H18B H 0.6633 0.3989 0.6131 0.091 Uiso 1 1 calc R U . . .
H18C H 0.6336 0.4427 0.4914 0.091 Uiso 1 1 calc R U . . .
C19 C 0.59623(13) 0.26409(12) 0.6384(3) 0.0210(5) Uani 1 1 d . . . . .
O20 O 0.54770(9) 0.28029(9) 0.6901(2) 0.0314(5) Uani 1 1 d . . . . .
O21 O 0.63138(8) 0.21522(8) 0.6971(2) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.60187(12) 0.16200(12) 0.7394(3) 0.0197(5) Uani 1 1 d . . . . .
O23 O 0.54983(9) 0.14814(9) 0.7078(2) 0.0294(4) Uani 1 1 d . . . . .
O24 O 0.64294(8) 0.13110(8) 0.81532(19) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.62815(14) 0.06709(12) 0.8666(3) 0.0251(6) Uani 1 1 d . . . . .
C26 C 0.57463(15) 0.06962(17) 0.9722(3) 0.0386(8) Uani 1 1 d . . . . .
H26A H 0.5361 0.0797 0.9205 0.058 Uiso 1 1 calc R U . . .
H26B H 0.5829 0.1017 1.045 0.058 Uiso 1 1 calc R U . . .
H26C H 0.5701 0.0291 1.0196 0.058 Uiso 1 1 calc R U . . .
C27 C 0.68772(14) 0.04810(14) 0.9414(3) 0.0302(6) Uani 1 1 d . . . . .
H27A H 0.6834 0.0057 0.979 0.045 Uiso 1 1 calc R U . . .
H27B H 0.6962 0.0768 1.0213 0.045 Uiso 1 1 calc R U . . .
H27C H 0.7223 0.0495 0.8723 0.045 Uiso 1 1 calc R U . . .
C28 C 0.61585(19) 0.02589(14) 0.7371(4) 0.0454(9) Uani 1 1 d . . . . .
H28A H 0.5746 0.0354 0.6974 0.068 Uiso 1 1 calc R U . . .
H28B H 0.6174 -0.0179 0.7666 0.068 Uiso 1 1 calc R U . . .
H28C H 0.6476 0.0336 0.6633 0.068 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 1.332(3) . ?
N1 C6 1.342(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.522(4) . ?
C3 C4 1.380(4) . ?
C3 C9 1.501(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.95 . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 N10 1.464(3) . ?
C7 C8 1.548(4) . ?
C7 H7 1 . ?
C8 C9 1.538(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
N10 C19 1.343(4) . ?
N10 C11 1.477(3) . ?
C11 C12 1.517(4) . ?
C11 C18 1.532(4) . ?
C11 H11 1 . ?
C12 C13 1.390(4) . ?
C12 C17 1.400(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.95 . ?
C14 C15 1.385(4) . ?
C14 H14 0.95 . ?
C15 C16 1.375(4) . ?
C15 H15 0.95 . ?
C16 C17 1.393(4) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 O20 1.199(3) . ?
C19 O21 1.403(3) . ?
O21 C22 1.364(3) . ?
C22 O23 1.193(3) . ?
C22 O24 1.309(3) . ?
O24 C25 1.489(3) . ?
C25 C26 1.510(4) . ?
C25 C27 1.511(4) . ?
C25 C28 1.514(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?

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 N1 C6 114.9(2) . . ?
N1 C2 C3 125.4(2) . . ?
N1 C2 C7 124.6(2) . . ?
C3 C2 C7 109.9(2) . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 C9 130.7(2) . . ?
C2 C3 C9 111.1(2) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 124.5(3) . . ?
N1 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
N10 C7 C2 116.7(2) . . ?
N10 C7 C8 116.4(2) . . ?
C2 C7 C8 102.8(2) . . ?
N10 C7 H7 106.7 . . ?
C2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C9 C8 C7 104.8(2) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C3 C9 C8 103.6(2) . . ?
C3 C9 H9A 111 . . ?
C8 C9 H9A 111 . . ?
C3 C9 H9B 111 . . ?
C8 C9 H9B 111 . . ?
H9A C9 H9B 109 . . ?
C19 N10 C7 124.2(2) . . ?
C19 N10 C11 117.3(2) . . ?
C7 N10 C11 117.9(2) . . ?
N10 C11 C12 111.6(2) . . ?
N10 C11 C18 109.5(2) . . ?
C12 C11 C18 114.1(3) . . ?
N10 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
C18 C11 H11 107.1 . . ?
C13 C12 C17 117.8(3) . . ?
C13 C12 C11 120.6(2) . . ?
C17 C12 C11 121.5(2) . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O20 C19 N10 128.0(3) . . ?
O20 C19 O21 122.0(2) . . ?
N10 C19 O21 109.8(2) . . ?
C22 O21 C19 119.2(2) . . ?
O23 C22 O24 129.6(2) . . ?
O23 C22 O21 125.0(2) . . ?
O24 C22 O21 105.4(2) . . ?
C22 O24 C25 119.7(2) . . ?
O24 C25 C26 109.6(2) . . ?
O24 C25 C27 102.4(2) . . ?
C26 C25 C27 110.9(2) . . ?
O24 C25 C28 108.9(2) . . ?
C26 C25 C28 113.7(3) . . ?
C27 C25 C28 110.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C6 N1 C2 C3 -0.8(4) . . . . ?
C6 N1 C2 C7 176.0(2) . . . . ?
N1 C2 C3 C4 1.8(4) . . . . ?
C7 C2 C3 C4 -175.4(2) . . . . ?
N1 C2 C3 C9 179.4(2) . . . . ?
C7 C2 C3 C9 2.2(3) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C9 C3 C4 C5 -178.2(3) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C2 N1 C6 C5 -0.8(4) . . . . ?
C4 C5 C6 N1 1.3(4) . . . . ?
N1 C2 C7 N10 35.5(3) . . . . ?
C3 C2 C7 N10 -147.3(2) . . . . ?
N1 C2 C7 C8 164.2(2) . . . . ?
C3 C2 C7 C8 -18.6(3) . . . . ?
N10 C7 C8 C9 156.0(2) . . . . ?
C2 C7 C8 C9 27.2(3) . . . . ?
C4 C3 C9 C8 -167.5(3) . . . . ?
C2 C3 C9 C8 15.3(3) . . . . ?
C7 C8 C9 C3 -26.1(3) . . . . ?
C2 C7 N10 C19 50.5(3) . . . . ?
C8 C7 N10 C19 -71.2(3) . . . . ?
C2 C7 N10 C11 -137.9(2) . . . . ?
C8 C7 N10 C11 100.3(3) . . . . ?
C19 N10 C11 C12 -121.1(3) . . . . ?
C7 N10 C11 C12 66.8(3) . . . . ?
C19 N10 C11 C18 111.6(3) . . . . ?
C7 N10 C11 C18 -60.5(4) . . . . ?
N10 C11 C12 C13 32.4(4) . . . . ?
C18 C11 C12 C13 157.2(3) . . . . ?
N10 C11 C12 C17 -150.3(2) . . . . ?
C18 C11 C12 C17 -25.5(4) . . . . ?
C17 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 177.2(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C13 C12 C17 C16 0.4(4) . . . . ?
C11 C12 C17 C16 -177.0(3) . . . . ?
C7 N10 C19 O20 -179.8(3) . . . . ?
C11 N10 C19 O20 8.7(4) . . . . ?
C7 N10 C19 O21 4.9(3) . . . . ?
C11 N10 C19 O21 -166.7(2) . . . . ?
O20 C19 O21 C22 43.7(3) . . . . ?
N10 C19 O21 C22 -140.6(2) . . . . ?
C19 O21 C22 O23 14.3(4) . . . . ?
C19 O21 C22 O24 -167.3(2) . . . . ?
O23 C22 O24 C25 4.4(4) . . . . ?
O21 C22 O24 C25 -173.9(2) . . . . ?
C22 O24 C25 C26 -64.7(3) . . . . ?
C22 O24 C25 C27 177.5(2) . . . . ?
C22 O24 C25 C28 60.3(3) . . . . ?



# END of CIF


