# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_20150624ccj_0m-sr
_database_code_depnum_ccdc_archive 'CCDC 2181809'
loop_
_audit_author_name
_audit_author_address
'changjuan chen'
;Huanghuai University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H28 N3 O3, Cl'
_chemical_formula_sum            'C27 H28 Cl N3 O3'
_chemical_formula_weight         477.97
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.293(6)
_cell_length_b                   8.812(6)
_cell_length_c                   19.773(14)
_cell_angle_alpha                88.368(10)
_cell_angle_beta                 87.164(10)
_cell_angle_gamma                67.400(10)
_cell_volume                     1332.3(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7138
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2609
_reflns_number_total             4633
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6409(5) -0.0700(5) 0.8059(2) 0.0668(11) Uani 1 1 d . . . . .
H1 H 0.531202 -0.030901 0.827935 0.080 Uiso 1 1 calc R U . . .
C2 C 0.6531(7) -0.0735(6) 0.7364(3) 0.0826(13) Uani 1 1 d . . . . .
H2 H 0.551917 -0.037140 0.711942 0.099 Uiso 1 1 calc R U . . .
C3 C 0.8130(8) -0.1299(6) 0.7028(3) 0.0887(15) Uani 1 1 d . . . . .
H3 H 0.821170 -0.132140 0.655751 0.106 Uiso 1 1 calc R U . . .
C4 C 0.9605(8) -0.1830(8) 0.7394(3) 0.110(2) Uani 1 1 d . . . . .
H4 H 1.069727 -0.221186 0.716967 0.132 Uiso 1 1 calc R U . . .
C5 C 0.9490(6) -0.1806(7) 0.8090(3) 0.0884(15) Uani 1 1 d . . . . .
H5 H 1.050954 -0.217921 0.833051 0.106 Uiso 1 1 calc R U . . .
C6 C 0.7894(5) -0.1240(5) 0.8438(2) 0.0579(9) Uani 1 1 d . . . . .
C7 C 0.7761(6) -0.1182(5) 0.9199(2) 0.0724(12) Uani 1 1 d . . . . .
H7A H 0.672827 -0.136985 0.935999 0.087 Uiso 1 1 calc R U . . .
H7B H 0.877417 -0.205148 0.938004 0.087 Uiso 1 1 calc R U . . .
C8 C 0.7225(5) 0.0840(5) 1.00870(19) 0.0556(9) Uani 1 1 d . . . . .
C9 C 0.7084(4) 0.2515(4) 1.03100(17) 0.0483(8) Uani 1 1 d . . . . .
C10 C 0.6483(4) 0.2956(5) 1.09640(18) 0.0558(9) Uani 1 1 d . . . . .
H10 H 0.620257 0.220805 1.123688 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6271(5) 0.4458(5) 1.12413(18) 0.0574(10) Uani 1 1 d . . . . .
C12 C 0.6704(5) 0.5570(5) 1.08327(19) 0.0578(9) Uani 1 1 d . . . . .
H12 H 0.658324 0.658218 1.100411 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7314(5) 0.5169(5) 1.01719(19) 0.0582(10) Uani 1 1 d . . . . .
H13 H 0.759912 0.592240 0.990413 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7514(4) 0.3670(4) 0.98973(17) 0.0473(8) Uani 1 1 d . . . . .
C15 C 0.5416(8) 0.6250(8) 1.2190(3) 0.1085(19) Uani 1 1 d . . . . .
H15A H 0.653008 0.633034 1.222792 0.163 Uiso 1 1 calc R U . . .
H15B H 0.485340 0.633447 1.263182 0.163 Uiso 1 1 calc R U . . .
H15C H 0.469855 0.712339 1.190507 0.163 Uiso 1 1 calc R U . . .
C16 C 0.8623(5) 0.4354(5) 0.88238(18) 0.0576(9) Uani 1 1 d . . . . .
H16A H 0.951032 0.460166 0.904474 0.069 Uiso 1 1 calc R U . . .
H16B H 0.763163 0.537503 0.875185 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9340(4) 0.3531(5) 0.81596(18) 0.0522(9) Uani 1 1 d . . . . .
C18 C 1.0742(5) 0.1989(5) 0.8142(2) 0.0668(11) Uani 1 1 d . . . . .
H18 H 1.120162 0.146102 0.854321 0.080 Uiso 1 1 calc R U . . .
C19 C 1.1433(5) 0.1263(6) 0.7528(2) 0.0775(13) Uani 1 1 d . . . . .
H19 H 1.235500 0.024193 0.751827 0.093 Uiso 1 1 calc R U . . .
C20 C 1.0771(5) 0.2037(6) 0.6926(2) 0.0702(12) Uani 1 1 d . . . . .
H20 H 1.125117 0.153296 0.651654 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9390(5) 0.3565(5) 0.69298(18) 0.0574(10) Uani 1 1 d . . . . .
C22 C 0.8703(4) 0.4285(5) 0.75470(18) 0.0537(9) Uani 1 1 d . . . . .
H22 H 0.778349 0.530777 0.755256 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8664(5) 0.4403(6) 0.62718(19) 0.0659(11) Uani 1 1 d . . . . .
H23A H 0.841232 0.556911 0.630245 0.079 Uiso 1 1 calc R U . . .
H23B H 0.953636 0.396127 0.590768 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6911(6) 0.2689(6) 0.5979(2) 0.0820(13) Uani 1 1 d . . . . .
H24 H 0.781895 0.165977 0.597817 0.098 Uiso 1 1 calc R U . . .
C25 C 0.5239(6) 0.3013(7) 0.5853(2) 0.0858(14) Uani 1 1 d . . . . .
H25 H 0.477184 0.224510 0.575128 0.103 Uiso 1 1 calc R U . . .
C26 C 0.5462(5) 0.5339(5) 0.60589(19) 0.0631(10) Uani 1 1 d . . . . .
H26 H 0.518338 0.645376 0.612386 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2448(6) 0.5575(9) 0.5806(3) 0.113(2) Uani 1 1 d . . . . .
H27A H 0.180032 0.543718 0.620272 0.170 Uiso 1 1 calc R U . . .
H27B H 0.210436 0.515365 0.541979 0.170 Uiso 1 1 calc R U . . .
H27C H 0.221228 0.672194 0.573569 0.170 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18983(16) 0.20710(18) 0.48901(7) 0.0966(5) Uani 1 1 d . . . . .
N1 N 0.4344(4) 0.4668(5) 0.58987(16) 0.0696(9) Uani 1 1 d . . . . .
N2 N 0.7034(4) 0.4166(4) 0.61109(14) 0.0575(8) Uani 1 1 d . . . . .
N3 N 0.7657(4) 0.0412(4) 0.94454(16) 0.0633(9) Uani 1 1 d . . . . .
H3A H 0.752506 0.122062 0.907524 0.076 Uiso 1 1 d R U . . .
O1 O 0.8088(4) 0.3244(3) 0.92386(12) 0.0630(7) Uani 1 1 d . . . . .
O2 O 0.5662(4) 0.4712(4) 1.19041(14) 0.0774(9) Uani 1 1 d . . . . .
O3 O 0.6918(4) -0.0111(4) 1.05095(13) 0.0752(8) 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 H1 0.9300 . ?
C1 C2 1.374(6) . ?
C1 C6 1.388(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(6) . ?
C6 C7 1.503(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N3 1.470(5) . ?
C8 C9 1.512(6) . ?
C8 N3 1.326(5) . ?
C8 O3 1.252(4) . ?
C9 C10 1.374(5) . ?
C9 C14 1.425(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(6) . ?
C11 C12 1.392(5) . ?
C11 O2 1.374(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(5) . ?
C14 O1 1.376(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 O2 1.421(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.500(5) . ?
C16 O1 1.442(4) . ?
C17 C18 1.408(5) . ?
C17 C22 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C21 C22 1.384(5) . ?
C21 C23 1.511(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N2 1.495(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.339(7) . ?
C24 N2 1.377(6) . ?
C25 H25 0.9300 . ?
C25 N1 1.361(6) . ?
C26 H26 0.9300 . ?
C26 N1 1.331(5) . ?
C26 N2 1.322(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 N1 1.483(6) . ?
N3 H3A 0.9865 . ?

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 H1 119.4 . . ?
C2 C1 C6 121.2(4) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.2(4) . . ?
C5 C6 C1 117.4(4) . . ?
C5 C6 C7 121.4(4) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C7 C6 111.3(3) . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
N3 C8 C9 119.2(3) . . ?
O3 C8 C9 119.5(3) . . ?
O3 C8 N3 121.3(4) . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 C14 117.6(3) . . ?
C14 C9 C8 125.4(3) . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.7(3) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 118.0(3) . . ?
O2 C11 C10 116.7(3) . . ?
O2 C11 C12 125.3(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 119.0(3) . . ?
O1 C14 C9 117.7(3) . . ?
O1 C14 C13 123.3(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
O1 C16 H16A 110.2 . . ?
O1 C16 H16B 110.2 . . ?
O1 C16 C17 107.7(3) . . ?
C18 C17 C16 120.2(3) . . ?
C22 C17 C16 121.5(3) . . ?
C22 C17 C18 118.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C23 120.3(4) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C23 121.2(4) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.2(4) . . ?
C21 C22 H22 118.9 . . ?
C21 C23 H23A 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N2 C23 C21 111.7(3) . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C25 C24 H24 126.4 . . ?
C25 C24 N2 107.2(4) . . ?
N2 C24 H24 126.4 . . ?
C24 C25 H25 126.1 . . ?
C24 C25 N1 107.8(5) . . ?
N1 C25 H25 126.1 . . ?
N1 C26 H26 125.5 . . ?
N2 C26 H26 125.5 . . ?
N2 C26 N1 109.1(4) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
C25 N1 C27 126.5(4) . . ?
C26 N1 C25 108.1(4) . . ?
C26 N1 C27 125.4(4) . . ?
C24 N2 C23 126.0(4) . . ?
C26 N2 C23 126.1(4) . . ?
C26 N2 C24 107.9(3) . . ?
C7 N3 H3A 112.4 . . ?
C8 N3 C7 121.3(3) . . ?
C8 N3 H3A 122.9 . . ?
C14 O1 C16 118.6(3) . . ?
C11 O2 C15 117.2(3) . . ?

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
C1 C2 C3 C4 0.1(7) . . . . ?
C1 C6 C7 N3 -87.8(5) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C2 C1 C6 C7 179.2(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
C5 C6 C7 N3 91.2(5) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C6 C7 N3 C8 167.9(3) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C8 C9 C14 C13 179.9(3) . . . . ?
C8 C9 C14 O1 0.7(5) . . . . ?
C9 C8 N3 C7 -178.2(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C9 C10 C11 O2 -179.8(3) . . . . ?
C9 C14 O1 C16 -176.6(3) . . . . ?
C10 C9 C14 C13 0.2(5) . . . . ?
C10 C9 C14 O1 -178.9(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C10 C11 O2 C15 -179.1(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C11 O2 C15 1.5(6) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C12 C13 C14 O1 178.8(3) . . . . ?
C13 C14 O1 C16 4.3(5) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C16 C17 C18 C19 -177.9(4) . . . . ?
C16 C17 C22 C21 177.8(3) . . . . ?
C17 C16 O1 C14 174.8(3) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C18 C17 C22 C21 0.5(5) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C19 C20 C21 C23 -179.7(4) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C20 C21 C23 N2 99.4(4) . . . . ?
C21 C23 N2 C24 -64.1(5) . . . . ?
C21 C23 N2 C26 117.1(4) . . . . ?
C22 C17 C18 C19 -0.6(5) . . . . ?
C22 C21 C23 N2 -80.3(5) . . . . ?
C23 C21 C22 C17 179.5(3) . . . . ?
C24 C25 N1 C26 -0.6(5) . . . . ?
C24 C25 N1 C27 -179.1(5) . . . . ?
C25 C24 N2 C23 -179.3(4) . . . . ?
C25 C24 N2 C26 -0.3(5) . . . . ?
N1 C26 N2 C23 178.9(3) . . . . ?
N1 C26 N2 C24 -0.1(4) . . . . ?
N2 C24 C25 N1 0.6(5) . . . . ?
N2 C26 N1 C25 0.4(4) . . . . ?
N2 C26 N1 C27 179.0(4) . . . . ?
N3 C8 C9 C10 174.4(3) . . . . ?
N3 C8 C9 C14 -5.2(5) . . . . ?
O1 C16 C17 C18 -57.1(4) . . . . ?
O1 C16 C17 C22 125.7(3) . . . . ?
O2 C11 C12 C13 179.7(3) . . . . ?
O3 C8 C9 C10 -5.0(5) . . . . ?
O3 C8 C9 C14 175.3(3) . . . . ?
O3 C8 N3 C7 1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
