# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1880046'
loop_
_audit_author_name
_audit_author_address
'cheng cheng'
;nankai university
China
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2020-06-26 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            'C27 H24 N4 O5'
_chemical_formula_weight         484.50

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                   8.0020(16)
_cell_length_b                   12.123(2)
_cell_length_c                   12.728(3)
_cell_angle_alpha                75.11(3)
_cell_angle_beta                 76.29(3)
_cell_angle_gamma                77.95(3)
_cell_volume                     1144.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      2.1563
_cell_measurement_theta_max      27.9183

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14006
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5442
_reflns_number_gt                3350
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5442
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.3801(2) 1.02647(13) 0.61835(13) 0.0249(4) Uani 1 1 d . . . . .
O2 O -0.0199(2) 0.68255(15) 0.87447(15) 0.0348(4) Uani 1 1 d . . . . .
O3 O 0.57081(19) 0.60209(13) 0.82629(13) 0.0262(4) Uani 1 1 d . . . . .
O4 O 0.4245(2) 0.60331(15) 0.58245(15) 0.0354(4) Uani 1 1 d . . . . .
O5 O 0.9498(2) 0.65952(14) 0.61966(15) 0.0316(4) Uani 1 1 d . . . . .
N1 N 0.3562(2) 0.97693(16) 0.90312(15) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.3369(2) 1.04760(15) 0.79856(15) 0.0232(4) Uani 1 1 d . . . . .
N3 N 0.2735(2) 0.62189(15) 0.86810(15) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.7059(2) 0.60894(15) 0.59013(16) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.2691(3) 1.16672(19) 0.7903(2) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.3397(4) 1.2472(2) 0.7004(2) 0.0391(6) Uani 1 1 d . . . . .
H2 H 0.435850 1.223375 0.646659 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2671(5) 1.3629(2) 0.6905(3) 0.0558(9) Uani 1 1 d . . . . .
H3 H 0.313250 1.418870 0.629175 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1307(5) 1.3966(2) 0.7678(3) 0.0623(11) Uani 1 1 d . . . . .
H4 H 0.080473 1.475890 0.759237 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0639(4) 1.3169(2) 0.8590(3) 0.0502(8) Uani 1 1 d . . . . .
H5 H -0.031183 1.341460 0.912965 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1359(3) 1.2011(2) 0.8713(2) 0.0318(6) Uani 1 1 d . . . . .
H6 H 0.093778 1.146188 0.935094 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4761(3) 0.7837(2) 0.98544(19) 0.0301(5) Uani 1 1 d . . . . .
H7A H 0.466579 0.818404 1.046883 0.045 Uiso 1 1 d R U . . .
H7B H 0.593646 0.746284 0.965834 0.045 Uiso 1 1 d R U . . .
H7C H 0.398538 0.727779 1.005768 0.045 Uiso 1 1 d R U . . .
C8 C 0.4283(3) 0.87475(18) 0.88895(18) 0.0221(5) Uani 1 1 d . . . . .
C9 C 0.4702(3) 0.86656(17) 0.76878(17) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.3919(3) 0.98824(18) 0.71528(18) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.2674(3) 0.5115(2) 0.9480(2) 0.0305(5) Uani 1 1 d . . . . .
H11A H 0.337177 0.449193 0.912926 0.046 Uiso 1 1 calc R U . . .
H11B H 0.146463 0.497624 0.972951 0.046 Uiso 1 1 calc R U . . .
H11C H 0.314480 0.513537 1.011765 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1283(3) 0.69776(19) 0.83538(19) 0.0231(5) Uani 1 1 d . . . . .
C13 C 0.1934(3) 0.79617(19) 0.74627(19) 0.0248(5) Uani 1 1 d . . . . .
H13A H 0.142052 0.871055 0.767157 0.030 Uiso 1 1 calc R U . . .
H13B H 0.162436 0.797062 0.675181 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3922(3) 0.77472(18) 0.73604(18) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.4272(3) 0.65736(18) 0.81338(18) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.7730(3) 0.4871(2) 0.5917(2) 0.0350(6) Uani 1 1 d . . . . .
H16A H 0.683993 0.441456 0.631877 0.053 Uiso 1 1 d R U . . .
H16B H 0.872011 0.463709 0.627086 0.053 Uiso 1 1 d R U . . .
H16C H 0.807160 0.476024 0.517059 0.053 Uiso 1 1 d R U . . .
C17 C 0.5314(3) 0.6542(2) 0.59273(19) 0.0257(5) Uani 1 1 d . . . . .
C18 C 0.4999(3) 0.77352(18) 0.61648(18) 0.0211(5) Uani 1 1 d . . . . .
H18 H 0.441830 0.832086 0.559695 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6799(3) 0.79940(18) 0.61443(18) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.715871 0.858924 0.546435 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7987(3) 0.68461(19) 0.61013(18) 0.0248(5) Uani 1 1 d . . . . .
C21 C 0.6703(3) 0.84401(18) 0.71932(18) 0.0198(5) Uani 1 1 d . . . . .
H21 H 0.725935 0.779545 0.772994 0.024 Uiso 1 1 calc R U . . .
C22 C 0.7551(3) 0.94997(18) 0.70473(19) 0.0218(5) Uani 1 1 d . . . . .
C23 C 0.7884(3) 0.9737(2) 0.7989(2) 0.0275(5) Uani 1 1 d . . . . .
H23 H 0.764882 0.921521 0.868477 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8551(3) 1.0720(2) 0.7923(2) 0.0344(6) Uani 1 1 d . . . . .
H24 H 0.874683 1.087828 0.857404 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8936(3) 1.1476(2) 0.6913(2) 0.0360(6) Uani 1 1 d . . . . .
H25 H 0.940941 1.214599 0.686921 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8631(3) 1.1256(2) 0.5966(2) 0.0349(6) Uani 1 1 d . . . . .
H26 H 0.889510 1.177338 0.527125 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7936(3) 1.0271(2) 0.6039(2) 0.0290(5) Uani 1 1 d . . . . .
H27 H 0.772122 1.012357 0.538846 0.035 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 C10 1.220(3) . ?
O2 C12 1.205(3) . ?
O3 C15 1.228(2) . ?
O4 C17 1.202(3) . ?
O5 C20 1.211(3) . ?
N1 C8 1.291(3) . ?
N1 N2 1.409(2) . ?
N2 C10 1.369(3) . ?
N2 C1 1.419(3) . ?
N3 C15 1.358(3) . ?
N3 C12 1.398(3) . ?
N3 C11 1.460(3) . ?
N4 C17 1.385(3) . ?
N4 C20 1.397(3) . ?
N4 C16 1.459(3) . ?
C1 C6 1.374(3) . ?
C1 C2 1.389(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.355(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.491(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.511(3) . ?
C9 C10 1.527(3) . ?
C9 C14 1.567(3) . ?
C9 C21 1.570(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.505(3) . ?
C13 C14 1.537(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(3) . ?
C14 C18 1.563(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.511(3) . ?
C18 C19 1.530(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.518(3) . ?
C19 C21 1.545(3) . ?
C19 H19 1.0000 . ?
C21 C22 1.525(3) . ?
C21 H21 1.0000 . ?
C22 C27 1.390(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 H27 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
C8 N1 N2 107.88(18) . . ?
C10 N2 N1 112.59(17) . . ?
C10 N2 C1 128.21(19) . . ?
N1 N2 C1 119.19(18) . . ?
C15 N3 C12 113.33(18) . . ?
C15 N3 C11 121.48(18) . . ?
C12 N3 C11 125.11(18) . . ?
C17 N4 C20 112.54(18) . . ?
C17 N4 C16 122.27(19) . . ?
C20 N4 C16 123.80(18) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 N2 119.8(2) . . ?
C2 C1 N2 119.3(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.3 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C7 119.4(2) . . ?
N1 C8 C9 112.98(19) . . ?
C7 C8 C9 127.29(19) . . ?
C8 C9 C10 100.28(17) . . ?
C8 C9 C14 118.11(17) . . ?
C10 C9 C14 109.92(16) . . ?
C8 C9 C21 114.06(17) . . ?
C10 C9 C21 109.60(17) . . ?
C14 C9 C21 104.74(16) . . ?
O1 C10 N2 126.2(2) . . ?
O1 C10 C9 127.8(2) . . ?
N2 C10 C9 105.98(18) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N3 123.7(2) . . ?
O2 C12 C13 128.6(2) . . ?
N3 C12 C13 107.72(17) . . ?
C12 C13 C14 105.70(17) . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 103.47(17) . . ?
C15 C14 C18 110.66(18) . . ?
C13 C14 C18 115.21(18) . . ?
C15 C14 C9 110.01(16) . . ?
C13 C14 C9 116.07(18) . . ?
C18 C14 C9 101.56(16) . . ?
O3 C15 N3 124.2(2) . . ?
O3 C15 C14 126.31(19) . . ?
N3 C15 C14 109.45(17) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 N4 124.6(2) . . ?
O4 C17 C18 126.9(2) . . ?
N4 C17 C18 108.34(18) . . ?
C17 C18 C19 105.56(18) . . ?
C17 C18 C14 111.14(18) . . ?
C19 C18 C14 106.55(17) . . ?
C17 C18 H18 111.1 . . ?
C19 C18 H18 111.1 . . ?
C14 C18 H18 111.1 . . ?
C20 C19 C18 103.90(17) . . ?
C20 C19 C21 113.96(18) . . ?
C18 C19 C21 108.30(17) . . ?
C20 C19 H19 110.2 . . ?
C18 C19 H19 110.2 . . ?
C21 C19 H19 110.2 . . ?
O5 C20 N4 123.6(2) . . ?
O5 C20 C19 127.8(2) . . ?
N4 C20 C19 108.56(18) . . ?
C22 C21 C19 117.39(18) . . ?
C22 C21 C9 111.47(17) . . ?
C19 C21 C9 104.06(16) . . ?
C22 C21 H21 107.8 . . ?
C19 C21 H21 107.8 . . ?
C9 C21 H21 107.8 . . ?
C27 C22 C23 118.2(2) . . ?
C27 C22 C21 123.6(2) . . ?
C23 C22 C21 118.1(2) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 121.1(2) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?

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
C8 N1 N2 C10 2.4(2) . . . . ?
C8 N1 N2 C1 -176.54(19) . . . . ?
C10 N2 C1 C6 142.3(2) . . . . ?
N1 N2 C1 C6 -38.9(3) . . . . ?
C10 N2 C1 C2 -38.1(3) . . . . ?
N1 N2 C1 C2 140.7(2) . . . . ?
C6 C1 C2 C3 -3.4(4) . . . . ?
N2 C1 C2 C3 177.1(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C2 C1 C6 C5 4.3(4) . . . . ?
N2 C1 C6 C5 -176.1(2) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
N2 N1 C8 C7 175.65(19) . . . . ?
N2 N1 C8 C9 1.3(2) . . . . ?
N1 C8 C9 C10 -4.0(2) . . . . ?
C7 C8 C9 C10 -177.8(2) . . . . ?
N1 C8 C9 C14 -123.3(2) . . . . ?
C7 C8 C9 C14 62.9(3) . . . . ?
N1 C8 C9 C21 113.0(2) . . . . ?
C7 C8 C9 C21 -60.8(3) . . . . ?
N1 N2 C10 O1 175.2(2) . . . . ?
C1 N2 C10 O1 -5.9(4) . . . . ?
N1 N2 C10 C9 -5.0(2) . . . . ?
C1 N2 C10 C9 173.9(2) . . . . ?
C8 C9 C10 O1 -175.0(2) . . . . ?
C14 C9 C10 O1 -49.9(3) . . . . ?
C21 C9 C10 O1 64.7(3) . . . . ?
C8 C9 C10 N2 5.1(2) . . . . ?
C14 C9 C10 N2 130.23(18) . . . . ?
C21 C9 C10 N2 -115.17(19) . . . . ?
C15 N3 C12 O2 -179.4(2) . . . . ?
C11 N3 C12 O2 4.0(4) . . . . ?
C15 N3 C12 C13 0.7(3) . . . . ?
C11 N3 C12 C13 -175.9(2) . . . . ?
O2 C12 C13 C14 176.0(2) . . . . ?
N3 C12 C13 C14 -4.1(2) . . . . ?
C12 C13 C14 C15 5.5(2) . . . . ?
C12 C13 C14 C18 126.5(2) . . . . ?
C12 C13 C14 C9 -115.1(2) . . . . ?
C8 C9 C14 C15 -49.6(2) . . . . ?
C10 C9 C14 C15 -163.70(17) . . . . ?
C21 C9 C14 C15 78.6(2) . . . . ?
C8 C9 C14 C13 67.4(2) . . . . ?
C10 C9 C14 C13 -46.7(2) . . . . ?
C21 C9 C14 C13 -164.35(17) . . . . ?
C8 C9 C14 C18 -166.82(17) . . . . ?
C10 C9 C14 C18 79.05(19) . . . . ?
C21 C9 C14 C18 -38.61(19) . . . . ?
C12 N3 C15 O3 -177.4(2) . . . . ?
C11 N3 C15 O3 -0.6(3) . . . . ?
C12 N3 C15 C14 3.1(2) . . . . ?
C11 N3 C15 C14 179.84(18) . . . . ?
C13 C14 C15 O3 175.1(2) . . . . ?
C18 C14 C15 O3 51.2(3) . . . . ?
C9 C14 C15 O3 -60.3(3) . . . . ?
C13 C14 C15 N3 -5.4(2) . . . . ?
C18 C14 C15 N3 -129.32(19) . . . . ?
C9 C14 C15 N3 119.25(19) . . . . ?
C20 N4 C17 O4 -176.8(2) . . . . ?
C16 N4 C17 O4 -9.8(4) . . . . ?
C20 N4 C17 C18 0.2(3) . . . . ?
C16 N4 C17 C18 167.2(2) . . . . ?
O4 C17 C18 C19 -176.7(2) . . . . ?
N4 C17 C18 C19 6.3(2) . . . . ?
O4 C17 C18 C14 68.1(3) . . . . ?
N4 C17 C18 C14 -108.8(2) . . . . ?
C15 C14 C18 C17 29.5(2) . . . . ?
C13 C14 C18 C17 -87.5(2) . . . . ?
C9 C14 C18 C17 146.24(17) . . . . ?
C15 C14 C18 C19 -85.1(2) . . . . ?
C13 C14 C18 C19 158.03(18) . . . . ?
C9 C14 C18 C19 31.7(2) . . . . ?
C17 C18 C19 C20 -9.8(2) . . . . ?
C14 C18 C19 C20 108.42(19) . . . . ?
C17 C18 C19 C21 -131.33(18) . . . . ?
C14 C18 C19 C21 -13.1(2) . . . . ?
C17 N4 C20 O5 174.4(2) . . . . ?
C16 N4 C20 O5 7.7(4) . . . . ?
C17 N4 C20 C19 -6.9(2) . . . . ?
C16 N4 C20 C19 -173.6(2) . . . . ?
C18 C19 C20 O5 -171.1(2) . . . . ?
C21 C19 C20 O5 -53.4(3) . . . . ?
C18 C19 C20 N4 10.3(2) . . . . ?
C21 C19 C20 N4 127.95(19) . . . . ?
C20 C19 C21 C22 110.1(2) . . . . ?
C18 C19 C21 C22 -134.85(18) . . . . ?
C20 C19 C21 C9 -126.23(18) . . . . ?
C18 C19 C21 C9 -11.2(2) . . . . ?
C8 C9 C21 C22 -70.8(2) . . . . ?
C10 C9 C21 C22 40.8(2) . . . . ?
C14 C9 C21 C22 158.63(17) . . . . ?
C8 C9 C21 C19 161.80(17) . . . . ?
C10 C9 C21 C19 -86.70(19) . . . . ?
C14 C9 C21 C19 31.2(2) . . . . ?
C19 C21 C22 C27 19.5(3) . . . . ?
C9 C21 C22 C27 -100.4(2) . . . . ?
C19 C21 C22 C23 -163.59(18) . . . . ?
C9 C21 C22 C23 76.6(2) . . . . ?
C27 C22 C23 C24 1.0(3) . . . . ?
C21 C22 C23 C24 -176.06(19) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
C21 C22 C27 C26 176.8(2) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.075

