# 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_cu_180513A_0m
_database_code_depnum_ccdc_archive 'CCDC 2044490'
loop_
_audit_author_name
_audit_author_address
'Fengli Li'
; Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Cl3 N2 O3'
_chemical_formula_weight         513.78

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'
Cl Cl 0.3639 0.7018 '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                   7.0612(3)
_cell_length_b                   10.7290(4)
_cell_length_c                   16.0800(6)
_cell_angle_alpha                88.150(2)
_cell_angle_beta                 87.486(2)
_cell_angle_gamma                84.532(2)
_cell_volume                     1211.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      65.08

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.687
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20395
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         65.759
_diffrn_reflns_theta_full        65.759
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             3993
_reflns_number_gt                3555
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0912P)²+0.5520P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3993
_refine_ls_number_parameters     346
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.052
_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
C1 C 0.3137(4) 1.0975(3) 1.25748(15) 0.0620(7) Uani 1 1 d . . . . .
H1A H 0.4161 1.1505 1.2551 0.093 Uiso 1 1 calc R U . . .
H1B H 0.3358 1.0336 1.3000 0.093 Uiso 1 1 calc R U . . .
H1C H 0.1958 1.1467 1.2701 0.093 Uiso 1 1 calc R U . . .
C2 C 0.2764(3) 1.1154(2) 1.11005(12) 0.0394(5) Uani 1 1 d . . . . .
C3 C 0.2643(3) 1.2433(2) 1.10887(14) 0.0474(5) Uani 1 1 d . . . . .
H3 H 0.2735 1.2854 1.1580 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2380(3) 1.3107(2) 1.03377(15) 0.0507(6) Uani 1 1 d . . . . .
H4 H 0.2282 1.3977 1.0336 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2264(3) 1.2514(2) 0.96068(14) 0.0455(5) Uani 1 1 d . . . . .
H5 H 0.2104 1.2985 0.9115 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2383(3) 1.11910(18) 0.95884(12) 0.0356(4) Uani 1 1 d . . . . .
C7 C 0.2247(3) 1.05535(18) 0.88234(12) 0.0349(4) Uani 1 1 d . . . . .
C8 C 0.2242(3) 0.92738(18) 0.88794(12) 0.0341(4) Uani 1 1 d . . . . .
C9 C 0.2473(3) 0.86005(17) 0.96411(12) 0.0338(4) Uani 1 1 d . . . . .
C10 C 0.2659(3) 0.91724(18) 1.03687(12) 0.0356(4) Uani 1 1 d . . . . .
H10 H 0.2812 0.8709 1.0864 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2614(3) 1.04932(18) 1.03539(12) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.2501(3) 0.72494(18) 0.94821(12) 0.0375(5) Uani 1 1 d . . . . .
C13 C 0.2111(3) 0.83426(18) 0.82250(12) 0.0371(4) Uani 1 1 d . . . . .
C14 C 0.2135(3) 1.12589(18) 0.80095(12) 0.0388(5) Uani 1 1 d . . . . .
C15 C 0.0544(3) 1.1284(2) 0.75347(14) 0.0494(5) Uani 1 1 d . . . . .
H15 H -0.0499 1.0878 0.7733 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0488(4) 1.1901(3) 0.67734(16) 0.0642(7) Uani 1 1 d . . . . .
H16 H -0.0586 1.1902 0.6458 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2011(5) 1.2518(3) 0.64737(17) 0.0692(8) Uani 1 1 d . . . . .
H17 H 0.1973 1.2933 0.5957 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3589(4) 1.2516(3) 0.69460(16) 0.0645(7) Uani 1 1 d . . . . .
H18 H 0.4617 1.2939 0.6750 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3655(4) 1.1892(2) 0.77086(14) 0.0517(6) Uani 1 1 d . . . . .
H19 H 0.4728 1.1896 0.8024 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2282(3) 0.5993(2) 0.82064(15) 0.0478(5) Uani 1 1 d . . . . .
H20A H 0.1421 0.6114 0.7751 0.057 Uiso 1 1 calc R U . . .
H20B H 0.1809 0.5369 0.8591 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4242(3) 0.55251(19) 0.78709(13) 0.0452(5) Uani 1 1 d . . . . .
C22 C 0.5455(4) 0.4743(2) 0.83504(15) 0.0520(6) Uani 1 1 d . . . . .
H22 H 0.5068 0.4472 0.8881 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7254(4) 0.4374(2) 0.80241(19) 0.0649(7) Uani 1 1 d . . . . .
H23 H 0.8103 0.3849 0.8331 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7766(4) 0.4794(3) 0.7245(2) 0.0744(8) Uani 1 1 d . . . . .
H24 H 0.8970 0.4560 0.7010 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6469(5) 0.5567(3) 0.68117(19) 0.0773(9) Uani 1 1 d . . . . .
H25 H 0.6832 0.5851 0.6281 0.093 Uiso 1 1 calc R U . . .
N2 N 0.4711(4) 0.5935(2) 0.71109(13) 0.0630(6) Uani 1 1 d . . . . .
C26' C 0.2401(11) 0.7555(8) 0.5638(5) 0.079(4) Uani 0.477(7) 1 d D . P A 2
H26' H 0.2755 0.7310 0.6207 0.094 Uiso 0.477(7) 1 calc R U P A 2
Cl1' Cl 0.0011(6) 0.7868(10) 0.5629(3) 0.237(4) Uani 0.477(7) 1 d D . P A 2
Cl2' Cl 0.3500(13) 0.8853(5) 0.5334(4) 0.223(3) Uani 0.477(7) 1 d D . P A 2
Cl3' Cl 0.3187(8) 0.6372(3) 0.49971(16) 0.1384(19) Uani 0.477(7) 1 d D . P A 2
C26 C 0.2236(12) 0.7432(7) 0.5705(7) 0.123(7) Uani 0.523(7) 1 d D . P A 1
H26 H 0.2521 0.7370 0.6296 0.147 Uiso 0.523(7) 1 calc R U P A 1
Cl1 Cl 0.0366(7) 0.8524(5) 0.5537(2) 0.187(3) Uani 0.523(7) 1 d D . P A 1
Cl2 Cl 0.1666(10) 0.6012(3) 0.5363(4) 0.187(3) Uani 0.523(7) 1 d D . P A 1
Cl3 Cl 0.4153(6) 0.7853(8) 0.5119(3) 0.239(4) Uani 0.523(7) 1 d D . P A 1
N1 N 0.2310(2) 0.71705(15) 0.86325(10) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.3039(2) 1.04058(15) 1.17900(9) 0.0506(4) Uani 1 1 d . . . . .
O2 O 0.2671(2) 0.63631(14) 0.99643(10) 0.0521(4) Uani 1 1 d . . . . .
O3 O 0.1870(3) 0.84894(14) 0.74894(9) 0.0531(4) 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 O1 1.427(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.358(3) . ?
C2 C3 1.366(3) . ?
C2 C11 1.427(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9300 . ?
C6 C11 1.427(3) . ?
C6 C7 1.438(3) . ?
C7 C8 1.373(3) . ?
C7 C14 1.492(3) . ?
C8 C9 1.409(3) . ?
C8 C13 1.486(3) . ?
C9 C10 1.356(3) . ?
C9 C12 1.478(3) . ?
C10 C11 1.414(3) . ?
C10 H10 0.9300 . ?
C12 O2 1.208(2) . ?
C12 N1 1.385(3) . ?
C13 O3 1.205(2) . ?
C13 N1 1.397(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.385(3) . ?
C15 C16 1.373(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N1 1.459(3) . ?
C20 C21 1.509(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N2 1.324(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.340(4) . ?
C25 H25 0.9300 . ?
C26' Cl1' 1.690(8) . ?
C26' Cl3' 1.697(7) . ?
C26' Cl2' 1.706(8) . ?
C26' H26' 0.9800 . ?
C26 Cl3 1.703(9) . ?
C26 Cl1 1.705(8) . ?
C26 Cl2 1.724(8) . ?
C26 H26 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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.91(19) . . ?
O1 C2 C11 114.32(18) . . ?
C3 C2 C11 120.8(2) . . ?
C2 C3 C4 119.89(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C11 118.40(19) . . ?
C5 C6 C7 121.37(19) . . ?
C11 C6 C7 120.22(17) . . ?
C8 C7 C6 116.91(17) . . ?
C8 C7 C14 122.03(17) . . ?
C6 C7 C14 121.06(17) . . ?
C7 C8 C9 121.96(18) . . ?
C7 C8 C13 130.79(18) . . ?
C9 C8 C13 107.19(16) . . ?
C10 C9 C8 122.41(17) . . ?
C10 C9 C12 129.08(18) . . ?
C8 C9 C12 108.51(17) . . ?
C9 C10 C11 118.16(18) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C2 120.94(18) . . ?
C10 C11 C6 120.24(17) . . ?
C2 C11 C6 118.81(18) . . ?
O2 C12 N1 124.85(18) . . ?
O2 C12 C9 129.48(19) . . ?
N1 C12 C9 105.67(16) . . ?
O3 C13 N1 123.74(18) . . ?
O3 C13 C8 130.50(19) . . ?
N1 C13 C8 105.76(16) . . ?
C15 C14 C19 118.6(2) . . ?
C15 C14 C7 121.37(19) . . ?
C19 C14 C7 120.03(19) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
N1 C20 C21 111.39(18) . . ?
N1 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 C22 123.4(2) . . ?
N2 C21 C20 115.8(2) . . ?
C22 C21 C20 120.8(2) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 123.6(3) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C21 N2 C25 116.8(2) . . ?
Cl1' C26' Cl3' 111.7(5) . . ?
Cl1' C26' Cl2' 110.4(5) . . ?
Cl3' C26' Cl2' 108.7(5) . . ?
Cl1' C26' H26' 108.7 . . ?
Cl3' C26' H26' 108.7 . . ?
Cl2' C26' H26' 108.7 . . ?
Cl3 C26 Cl1 108.3(6) . . ?
Cl3 C26 Cl2 108.0(5) . . ?
Cl1 C26 Cl2 108.5(6) . . ?
Cl3 C26 H26 110.7 . . ?
Cl1 C26 H26 110.7 . . ?
Cl2 C26 H26 110.7 . . ?
C12 N1 C13 112.86(16) . . ?
C12 N1 C20 123.85(17) . . ?
C13 N1 C20 123.29(17) . . ?
C2 O1 C1 118.76(19) . . ?

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
O1 C2 C3 C4 179.2(2) . . . . ?
C11 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C11 0.5(3) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C5 C6 C7 C8 -175.44(18) . . . . ?
C11 C6 C7 C8 3.5(3) . . . . ?
C5 C6 C7 C14 5.1(3) . . . . ?
C11 C6 C7 C14 -175.91(17) . . . . ?
C6 C7 C8 C9 -3.6(3) . . . . ?
C14 C7 C8 C9 175.79(18) . . . . ?
C6 C7 C8 C13 179.62(19) . . . . ?
C14 C7 C8 C13 -0.9(3) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
C13 C8 C9 C10 179.32(17) . . . . ?
C7 C8 C9 C12 -177.10(17) . . . . ?
C13 C8 C9 C12 0.3(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C12 C9 C10 C11 178.92(18) . . . . ?
C9 C10 C11 C2 178.73(17) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
O1 C2 C11 C10 3.1(3) . . . . ?
C3 C2 C11 C10 -177.34(18) . . . . ?
O1 C2 C11 C6 -178.03(16) . . . . ?
C3 C2 C11 C6 1.6(3) . . . . ?
C5 C6 C11 C10 177.31(17) . . . . ?
C7 C6 C11 C10 -1.7(3) . . . . ?
C5 C6 C11 C2 -1.6(3) . . . . ?
C7 C6 C11 C2 179.38(17) . . . . ?
C10 C9 C12 O2 1.0(4) . . . . ?
C8 C9 C12 O2 180.0(2) . . . . ?
C10 C9 C12 N1 -178.23(19) . . . . ?
C8 C9 C12 N1 0.7(2) . . . . ?
C7 C8 C13 O3 -4.7(4) . . . . ?
C9 C8 C13 O3 178.2(2) . . . . ?
C7 C8 C13 N1 175.91(19) . . . . ?
C9 C8 C13 N1 -1.2(2) . . . . ?
C8 C7 C14 C15 64.2(3) . . . . ?
C6 C7 C14 C15 -116.4(2) . . . . ?
C8 C7 C14 C19 -114.9(2) . . . . ?
C6 C7 C14 C19 64.5(3) . . . . ?
C19 C14 C15 C16 1.3(3) . . . . ?
C7 C14 C15 C16 -177.7(2) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C14 0.0(4) . . . . ?
C15 C14 C19 C18 -1.0(3) . . . . ?
C7 C14 C19 C18 178.1(2) . . . . ?
N1 C20 C21 N2 -88.6(2) . . . . ?
N1 C20 C21 C22 89.9(2) . . . . ?
N2 C21 C22 C23 0.4(3) . . . . ?
C20 C21 C22 C23 -178.0(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 N2 -0.2(5) . . . . ?
C22 C21 N2 C25 -0.7(4) . . . . ?
C20 C21 N2 C25 177.7(2) . . . . ?
C24 C25 N2 C21 0.6(4) . . . . ?
O2 C12 N1 C13 179.17(19) . . . . ?
C9 C12 N1 C13 -1.5(2) . . . . ?
O2 C12 N1 C20 0.3(3) . . . . ?
C9 C12 N1 C20 179.56(18) . . . . ?
O3 C13 N1 C12 -177.8(2) . . . . ?
C8 C13 N1 C12 1.7(2) . . . . ?
O3 C13 N1 C20 1.2(3) . . . . ?
C8 C13 N1 C20 -179.37(18) . . . . ?
C21 C20 N1 C12 -93.8(2) . . . . ?
C21 C20 N1 C13 87.4(2) . . . . ?
C3 C2 O1 C1 2.7(3) . . . . ?
C11 C2 O1 C1 -177.70(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 O3 0.98 2.30 3.111(11) 139.3 .
C26 H26 N2 0.98 2.46 3.213(11) 133.0 .
C26' H26' O3 0.98 2.48 3.167(8) 126.9 .
C26' H26' N2 0.98 2.42 3.290(9) 147.9 .
C22 H22 O2 0.93 2.58 3.211(3) 125.1 2_667

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.053



