# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_Compound4a
_database_code_depnum_ccdc_archive 'CCDC 2112454'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-12-06 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         'C18 H14 N2 O2'
_chemical_formula_sum            'C18 H14 N2 O2'
_chemical_formula_weight         290.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.6926(3)
_cell_length_b                   6.67230(10)
_cell_length_c                   26.1236(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.220(2)
_cell_angle_gamma                90
_cell_volume                     2872.00(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5434
_cell_measurement_theta_min      5.3540
_cell_measurement_theta_max      71.8670

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1216
_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    0.719
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            9013
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         5.369
_diffrn_reflns_theta_max         69.975
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2703
_reflns_number_gt                2458
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0494P)²+1.3900P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2703
_refine_ls_number_parameters     200
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.036
_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
O1 O 0.61252(7) 1.09331(13) 0.34298(3) 0.0431(3) Uani 1 1 d . U . . .
O2 O 0.73336(5) 0.47225(14) 0.43509(3) 0.0340(2) Uani 1 1 d . U . . .
N1 N 0.59806(6) 0.54755(13) 0.42029(3) 0.0209(2) Uani 1 1 d . U . . .
N2 N 0.57079(6) 0.17593(14) 0.46478(3) 0.0245(2) Uani 1 1 d . U . . .
C1 C 0.51900(7) 0.49386(16) 0.42617(4) 0.0204(2) Uani 1 1 d . U . . .
C2 C 0.45235(7) 0.61929(17) 0.41100(4) 0.0262(3) Uani 1 1 d . U . . .
H2B H 0.459217 0.743187 0.394315 0.031 Uiso 1 1 calc R U . . .
C3 C 0.37648(7) 0.56233(19) 0.42036(5) 0.0297(3) Uani 1 1 d . U . . .
H3A H 0.331553 0.649357 0.410709 0.036 Uiso 1 1 calc R U . . .
C4 C 0.36478(7) 0.3793(2) 0.44372(4) 0.0290(3) Uani 1 1 d . U . . .
H4A H 0.312305 0.342490 0.450118 0.035 Uiso 1 1 calc R U . . .
C5 C 0.42950(7) 0.25203(18) 0.45749(4) 0.0258(3) Uani 1 1 d . U . . .
H5A H 0.421435 0.125947 0.472776 0.031 Uiso 1 1 calc R U . . .
C6 C 0.50705(7) 0.30758(16) 0.44909(4) 0.0214(2) Uani 1 1 d . U . . .
C7 C 0.64228(7) 0.23265(17) 0.45914(4) 0.0251(3) Uani 1 1 d . U . . .
H7A H 0.685636 0.142264 0.470050 0.030 Uiso 1 1 calc R U . . .
C8 C 0.66292(7) 0.42469(17) 0.43736(4) 0.0238(2) Uani 1 1 d . U . . .
C9 C 0.61517(7) 0.74211(16) 0.39855(4) 0.0231(2) Uani 1 1 d . U . . .
H9A H 0.671647 0.781226 0.412557 0.028 Uiso 1 1 calc R U . . .
H9B H 0.578611 0.843893 0.409929 0.028 Uiso 1 1 calc R U . . .
C10 C 0.60452(7) 0.74263(16) 0.33998(4) 0.0231(2) Uani 1 1 d . U . . .
C11 C 0.61738(7) 0.94272(17) 0.31716(4) 0.0257(3) Uani 1 1 d . U . . .
C12 C 0.63511(7) 0.95984(16) 0.26296(4) 0.0232(2) Uani 1 1 d . U . . .
C13 C 0.60200(7) 1.12088(18) 0.23284(4) 0.0274(3) Uani 1 1 d . U . . .
H13A H 0.568077 1.213914 0.246687 0.033 Uiso 1 1 calc R U . . .
C14 C 0.61811(8) 1.14650(19) 0.18291(5) 0.0302(3) Uani 1 1 d . U . . .
H14A H 0.593648 1.253778 0.162138 0.036 Uiso 1 1 calc R U . . .
C15 C 0.66993(7) 1.01557(19) 0.16326(4) 0.0290(3) Uani 1 1 d . U . . .
H15A H 0.681306 1.033441 0.129067 0.035 Uiso 1 1 calc R U . . .
C16 C 0.70511(7) 0.85881(19) 0.19342(5) 0.0298(3) Uani 1 1 d . U . . .
H16A H 0.741889 0.771492 0.180247 0.036 Uiso 1 1 calc R U . . .
C17 C 0.68696(7) 0.82837(18) 0.24288(4) 0.0275(3) Uani 1 1 d . U . . .
H17A H 0.709901 0.717878 0.263025 0.033 Uiso 1 1 calc R U . . .
C18 C 0.58162(8) 0.58438(18) 0.31074(5) 0.0327(3) Uani 1 1 d . U . . .
H18C H 0.572872 0.596201 0.274031 0.039 Uiso 1 1 calc R U . . .
H18A H 0.573942 0.458948 0.326466 0.039 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 C11 1.2200(15) . ?
O2 C8 1.2284(15) . ?
N1 C8 1.3742(15) . ?
N1 C1 1.3995(14) . ?
N1 C9 1.4633(13) . ?
N2 C7 1.2827(16) . ?
N2 C6 1.3899(15) . ?
C1 C2 1.3978(16) . ?
C1 C6 1.4075(15) . ?
C2 C3 1.3812(17) . ?
C2 H2B 0.9500 . ?
C3 C4 1.3928(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3760(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3973(16) . ?
C5 H5A 0.9500 . ?
C7 C8 1.4654(16) . ?
C7 H7A 0.9500 . ?
C9 C10 1.5119(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C18 1.3231(17) . ?
C10 C11 1.4916(15) . ?
C11 C12 1.4968(15) . ?
C12 C17 1.3924(17) . ?
C12 C13 1.3927(16) . ?
C13 C14 1.3841(17) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3846(18) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3826(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3886(17) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18C 0.9500 . ?
C18 H18A 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 C1 121.30(9) . . ?
C8 N1 C9 117.55(9) . . ?
C1 N1 C9 121.05(9) . . ?
C7 N2 C6 117.52(10) . . ?
C2 C1 N1 122.50(10) . . ?
C2 C1 C6 119.26(10) . . ?
N1 C1 C6 118.23(10) . . ?
C3 C2 C1 119.72(11) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C2 C3 C4 121.05(11) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.76(11) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.24(11) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
N2 C6 C5 118.08(10) . . ?
N2 C6 C1 121.98(10) . . ?
C5 C6 C1 119.93(10) . . ?
N2 C7 C8 125.70(10) . . ?
N2 C7 H7A 117.2 . . ?
C8 C7 H7A 117.2 . . ?
O2 C8 N1 122.73(10) . . ?
O2 C8 C7 122.08(10) . . ?
N1 C8 C7 115.19(10) . . ?
N1 C9 C10 113.34(9) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C18 C10 C11 122.03(10) . . ?
C18 C10 C9 123.96(10) . . ?
C11 C10 C9 113.91(9) . . ?
O1 C11 C10 119.32(10) . . ?
O1 C11 C12 120.05(10) . . ?
C10 C11 C12 120.62(10) . . ?
C17 C12 C13 119.19(10) . . ?
C17 C12 C11 122.49(10) . . ?
C13 C12 C11 118.21(10) . . ?
C14 C13 C12 120.55(11) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.92(11) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 119.97(11) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.32(11) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C12 119.99(11) . . ?
C16 C17 H17A 120.0 . . ?
C12 C17 H17A 120.0 . . ?
C10 C18 H18C 120.0 . . ?
C10 C18 H18A 120.0 . . ?
H18C C18 H18A 120.0 . . ?

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 C1 C2 177.47(10) . . . . ?
C9 N1 C1 C2 1.20(15) . . . . ?
C8 N1 C1 C6 -1.44(14) . . . . ?
C9 N1 C1 C6 -177.71(9) . . . . ?
N1 C1 C2 C3 -176.55(10) . . . . ?
C6 C1 C2 C3 2.35(16) . . . . ?
C1 C2 C3 C4 -1.44(17) . . . . ?
C2 C3 C4 C5 -0.40(17) . . . . ?
C3 C4 C5 C6 1.30(17) . . . . ?
C7 N2 C6 C5 -176.72(10) . . . . ?
C7 N2 C6 C1 2.14(15) . . . . ?
C4 C5 C6 N2 178.52(10) . . . . ?
C4 C5 C6 C1 -0.37(16) . . . . ?
C2 C1 C6 N2 179.70(10) . . . . ?
N1 C1 C6 N2 -1.35(15) . . . . ?
C2 C1 C6 C5 -1.46(15) . . . . ?
N1 C1 C6 C5 177.49(9) . . . . ?
C6 N2 C7 C8 -0.22(16) . . . . ?
C1 N1 C8 O2 -176.24(10) . . . . ?
C9 N1 C8 O2 0.15(16) . . . . ?
C1 N1 C8 C7 3.10(14) . . . . ?
C9 N1 C8 C7 179.49(9) . . . . ?
N2 C7 C8 O2 176.98(11) . . . . ?
N2 C7 C8 N1 -2.37(16) . . . . ?
C8 N1 C9 C10 97.44(11) . . . . ?
C1 N1 C9 C10 -86.16(12) . . . . ?
N1 C9 C10 C18 0.33(17) . . . . ?
N1 C9 C10 C11 176.85(9) . . . . ?
C18 C10 C11 O1 156.51(13) . . . . ?
C9 C10 C11 O1 -20.09(16) . . . . ?
C18 C10 C11 C12 -22.76(18) . . . . ?
C9 C10 C11 C12 160.65(10) . . . . ?
O1 C11 C12 C17 139.89(13) . . . . ?
C10 C11 C12 C17 -40.85(16) . . . . ?
O1 C11 C12 C13 -36.21(17) . . . . ?
C10 C11 C12 C13 143.05(11) . . . . ?
C17 C12 C13 C14 2.18(18) . . . . ?
C11 C12 C13 C14 178.41(11) . . . . ?
C12 C13 C14 C15 -2.40(19) . . . . ?
C13 C14 C15 C16 0.38(19) . . . . ?
C14 C15 C16 C17 1.85(19) . . . . ?
C15 C16 C17 C12 -2.06(19) . . . . ?
C13 C12 C17 C16 0.05(18) . . . . ?
C11 C12 C17 C16 -176.01(11) . . . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.036



####################################################################### 
# 
# 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_Compound4b
_database_code_depnum_ccdc_archive 'CCDC 2112455'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-12-06 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         'C19 H16 N2 O3'
_chemical_formula_sum            'C19 H16 N2 O3'
_chemical_formula_weight         320.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9698(2)
_cell_length_b                   14.9389(3)
_cell_length_c                   21.1714(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.459(2)
_cell_angle_gamma                90
_cell_volume                     3152.20(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6255
_cell_measurement_theta_min      4.1550
_cell_measurement_theta_max      71.8240

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            16171
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.622
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5911
_reflns_number_gt                4829
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0565P)²+0.6105P] 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         5911
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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
O1 O 0.35263(11) 0.71703(8) 0.54872(5) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.68996(11) 0.60625(8) 0.69369(5) 0.0281(3) Uani 1 1 d . . . . .
O3 O -0.24629(11) 0.60521(8) 0.49203(5) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.85620(12) 0.77658(9) 0.32031(6) 0.0313(3) Uani 1 1 d . . . . .
O5 O 1.18490(11) 0.68393(8) 0.17230(6) 0.0301(3) Uani 1 1 d . . . . .
O6 O 0.26704(11) 0.64480(8) 0.36817(5) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.47932(12) 0.62513(8) 0.73192(6) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.57069(14) 0.53985(9) 0.84327(6) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.96841(12) 0.69229(8) 0.13488(6) 0.0194(3) Uani 1 1 d . . . . .
N4 N 1.05128(14) 0.60324(9) 0.02603(7) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.39162(15) 0.61404(10) 0.78186(7) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.25925(16) 0.64560(10) 0.77871(8) 0.0229(3) Uani 1 1 d . . . . .
H2B H 0.225467 0.673970 0.741428 0.027 Uiso 1 1 calc R U . . .
C3 C 0.17795(17) 0.63515(11) 0.83032(9) 0.0294(4) Uani 1 1 d . . . . .
H3A H 0.088890 0.657780 0.828435 0.035 Uiso 1 1 calc R U . . .
C4 C 0.22461(18) 0.59202(12) 0.88492(8) 0.0319(4) Uani 1 1 d . . . . .
H4B H 0.167541 0.584987 0.919836 0.038 Uiso 1 1 calc R U . . .
C5 C 0.35432(19) 0.55953(12) 0.88802(8) 0.0296(4) Uani 1 1 d . . . . .
H5A H 0.386113 0.529506 0.925016 0.036 Uiso 1 1 calc R U . . .
C6 C 0.43934(16) 0.57062(10) 0.83684(7) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.64860(16) 0.55348(11) 0.79675(8) 0.0250(3) Uani 1 1 d . . . . .
H7A H 0.738931 0.533936 0.801703 0.030 Uiso 1 1 calc R U . . .
C8 C 0.61015(15) 0.59660(10) 0.73666(7) 0.0202(3) Uani 1 1 d . . . . .
C9 C 0.43453(14) 0.66991(10) 0.67349(7) 0.0193(3) Uani 1 1 d . . . . .
H9A H 0.514151 0.691419 0.650961 0.023 Uiso 1 1 calc R U . . .
H9B H 0.380099 0.722844 0.684438 0.023 Uiso 1 1 calc R U . . .
C10 C 0.35256(14) 0.61022(10) 0.62971(7) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.28755(14) 0.65903(10) 0.57498(7) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.14816(14) 0.63795(10) 0.55444(7) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.05856(15) 0.59244(10) 0.59245(7) 0.0202(3) Uani 1 1 d . . . . .
H13A H 0.089144 0.569521 0.632117 0.024 Uiso 1 1 calc R U . . .
C14 C -0.07454(15) 0.57996(10) 0.57348(7) 0.0218(3) Uani 1 1 d . . . . .
H14A H -0.134602 0.549258 0.600051 0.026 Uiso 1 1 calc R U . . .
C15 C -0.11895(15) 0.61292(10) 0.51510(7) 0.0201(3) Uani 1 1 d . . . . .
C16 C -0.03032(15) 0.65887(11) 0.47637(7) 0.0222(3) Uani 1 1 d . . . . .
H16A H -0.060769 0.681168 0.436501 0.027 Uiso 1 1 calc R U . . .
C17 C 0.10069(15) 0.67169(10) 0.49604(7) 0.0204(3) Uani 1 1 d . . . . .
H17A H 0.159942 0.703753 0.469852 0.024 Uiso 1 1 calc R U . . .
C18 C 0.34892(15) 0.52178(10) 0.63381(7) 0.0223(3) Uani 1 1 d . . . . .
H18A H 0.304462 0.487740 0.601678 0.027 Uiso 1 1 calc R U . . .
H18B H 0.390768 0.492390 0.668887 0.027 Uiso 1 1 calc R U . . .
C19 C -0.34291(16) 0.56334(13) 0.53132(9) 0.0319(4) Uani 1 1 d . . . . .
H19A H -0.430363 0.562075 0.509124 0.048 Uiso 1 1 calc R U . . .
H19B H -0.314273 0.502003 0.541018 0.048 Uiso 1 1 calc R U . . .
H19C H -0.350207 0.597302 0.570683 0.048 Uiso 1 1 calc R U . . .
C20 C 0.87421(15) 0.67272(10) 0.08671(7) 0.0202(3) Uani 1 1 d . . . . .
C21 C 0.73927(16) 0.69640(11) 0.09109(8) 0.0252(3) Uani 1 1 d . . . . .
H21A H 0.709291 0.727623 0.127188 0.030 Uiso 1 1 calc R U . . .
C22 C 0.64917(17) 0.67424(12) 0.04266(8) 0.0301(4) Uani 1 1 d . . . . .
H22A H 0.557315 0.690136 0.045775 0.036 Uiso 1 1 calc R U . . .
C23 C 0.69236(19) 0.62882(12) -0.01055(8) 0.0310(4) Uani 1 1 d . . . . .
H23A H 0.629893 0.613236 -0.043357 0.037 Uiso 1 1 calc R U . . .
C24 C 0.82510(19) 0.60662(11) -0.01555(8) 0.0283(4) Uani 1 1 d . . . . .
H24A H 0.854388 0.576720 -0.052330 0.034 Uiso 1 1 calc R U . . .
C25 C 0.91794(16) 0.62750(10) 0.03292(7) 0.0226(3) Uani 1 1 d . . . . .
C26 C 1.13471(16) 0.62282(11) 0.07123(8) 0.0263(3) Uani 1 1 d . . . . .
H26A H 1.225870 0.606553 0.065983 0.032 Uiso 1 1 calc R U . . .
C27 C 1.10101(15) 0.66833(10) 0.13044(7) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.92671(15) 0.73718(10) 0.19255(7) 0.0210(3) Uani 1 1 d . . . . .
H28A H 0.868534 0.788677 0.181064 0.025 Uiso 1 1 calc R U . . .
H28B H 1.007022 0.760632 0.215500 0.025 Uiso 1 1 calc R U . . .
C29 C 0.85162(14) 0.67516(10) 0.23554(7) 0.0199(3) Uani 1 1 d . . . . .
C30 C 0.79052(15) 0.72063(10) 0.29116(7) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.65220(14) 0.69670(10) 0.30897(7) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.61287(15) 0.71424(10) 0.37096(7) 0.0211(3) Uani 1 1 d . . . . .
H32A H 0.675530 0.739375 0.400500 0.025 Uiso 1 1 calc R U . . .
C33 C 0.48421(16) 0.69535(11) 0.38944(7) 0.0241(3) Uani 1 1 d . . . . .
H33A H 0.459198 0.706029 0.431781 0.029 Uiso 1 1 calc R U . . .
C34 C 0.39083(15) 0.66049(10) 0.34570(7) 0.0211(3) Uani 1 1 d . . . . .
C35 C 0.42717(15) 0.64459(10) 0.28338(7) 0.0194(3) Uani 1 1 d . . . . .
H35A H 0.363070 0.622578 0.253258 0.023 Uiso 1 1 calc R U . . .
C36 C 0.55823(15) 0.66140(10) 0.26603(7) 0.0182(3) Uani 1 1 d . . . . .
H36A H 0.584214 0.648583 0.224128 0.022 Uiso 1 1 calc R U . . .
C37 C 0.84717(16) 0.58719(11) 0.22946(8) 0.0263(3) Uani 1 1 d . . . . .
H37A H 0.804922 0.551832 0.260500 0.032 Uiso 1 1 calc R U . . .
H37B H 0.886224 0.559287 0.194036 0.032 Uiso 1 1 calc R U . . .
C38 C 0.16495(16) 0.61428(12) 0.32495(8) 0.0294(4) Uani 1 1 d . . . . .
H38A H 0.081180 0.605733 0.347418 0.044 Uiso 1 1 calc R U . . .
H38B H 0.151036 0.658801 0.291421 0.044 Uiso 1 1 calc R U . . .
H38C H 0.192485 0.557334 0.306303 0.044 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 C11 1.2244(19) . ?
O2 C8 1.2322(19) . ?
O3 C15 1.3535(18) . ?
O3 C19 1.432(2) . ?
O4 C30 1.220(2) . ?
O5 C27 1.225(2) . ?
O6 C34 1.3544(18) . ?
O6 C38 1.426(2) . ?
N1 C8 1.3734(19) . ?
N1 C1 1.3990(19) . ?
N1 C9 1.4660(19) . ?
N2 C7 1.286(2) . ?
N2 C6 1.391(2) . ?
N3 C27 1.375(2) . ?
N3 C20 1.399(2) . ?
N3 C28 1.4627(19) . ?
N4 C26 1.286(2) . ?
N4 C25 1.389(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.405(2) . ?
C2 C3 1.386(2) . ?
C2 H2B 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4B 0.9500 . ?
C5 C6 1.402(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.468(2) . ?
C7 H7A 0.9500 . ?
C9 C10 1.511(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C18 1.325(2) . ?
C10 C11 1.502(2) . ?
C11 C12 1.479(2) . ?
C12 C13 1.394(2) . ?
C12 C17 1.406(2) . ?
C13 C14 1.389(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.400(2) . ?
C16 C17 1.374(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(2) . ?
C20 C25 1.403(2) . ?
C21 C22 1.386(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.400(2) . ?
C24 H24A 0.9500 . ?
C26 C27 1.472(2) . ?
C26 H26A 0.9500 . ?
C28 C29 1.511(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C37 1.321(2) . ?
C29 C30 1.502(2) . ?
C30 C31 1.483(2) . ?
C31 C36 1.392(2) . ?
C31 C32 1.404(2) . ?
C32 C33 1.380(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.397(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.397(2) . ?
C35 C36 1.389(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C15 O3 C19 117.78(13) . . ?
C34 O6 C38 118.15(13) . . ?
C8 N1 C1 121.25(12) . . ?
C8 N1 C9 118.13(12) . . ?
C1 N1 C9 120.60(12) . . ?
C7 N2 C6 117.26(14) . . ?
C27 N3 C20 121.63(13) . . ?
C27 N3 C28 118.07(13) . . ?
C20 N3 C28 120.29(12) . . ?
C26 N4 C25 117.72(14) . . ?
N1 C1 C2 122.01(14) . . ?
N1 C1 C6 118.42(13) . . ?
C2 C1 C6 119.57(14) . . ?
C3 C2 C1 119.57(15) . . ?
C3 C2 H2B 120.2 . . ?
C1 C2 H2B 120.2 . . ?
C2 C3 C4 121.12(16) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.63(15) . . ?
C5 C4 H4B 120.2 . . ?
C3 C4 H4B 120.2 . . ?
C4 C5 C6 120.35(16) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
N2 C6 C5 118.11(14) . . ?
N2 C6 C1 122.12(14) . . ?
C5 C6 C1 119.75(15) . . ?
N2 C7 C8 125.71(15) . . ?
N2 C7 H7A 117.1 . . ?
C8 C7 H7A 117.1 . . ?
O2 C8 N1 122.67(14) . . ?
O2 C8 C7 122.12(14) . . ?
N1 C8 C7 115.21(13) . . ?
N1 C9 C10 113.37(12) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C18 C10 C11 121.52(13) . . ?
C18 C10 C9 124.31(14) . . ?
C11 C10 C9 113.75(12) . . ?
O1 C11 C12 121.46(14) . . ?
O1 C11 C10 118.08(13) . . ?
C12 C11 C10 120.46(13) . . ?
C13 C12 C17 118.43(14) . . ?
C13 C12 C11 123.03(13) . . ?
C17 C12 C11 118.34(13) . . ?
C14 C13 C12 121.33(14) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 119.27(14) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
O3 C15 C14 124.36(14) . . ?
O3 C15 C16 115.49(14) . . ?
C14 C15 C16 120.14(14) . . ?
C17 C16 C15 119.99(14) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C12 120.83(14) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C10 C18 H18A 120.0 . . ?
C10 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 121.90(14) . . ?
C21 C20 C25 119.72(15) . . ?
N3 C20 C25 118.38(14) . . ?
C22 C21 C20 119.84(15) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.46(16) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.96(16) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.73(16) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
N4 C25 C24 118.79(15) . . ?
N4 C25 C20 121.92(15) . . ?
C24 C25 C20 119.28(15) . . ?
N4 C26 C27 125.55(15) . . ?
N4 C26 H26A 117.2 . . ?
C27 C26 H26A 117.2 . . ?
O5 C27 N3 122.74(14) . . ?
O5 C27 C26 122.49(14) . . ?
N3 C27 C26 114.77(14) . . ?
N3 C28 C29 112.18(13) . . ?
N3 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C37 C29 C30 120.87(14) . . ?
C37 C29 C28 124.56(14) . . ?
C30 C29 C28 114.34(13) . . ?
O4 C30 C31 121.83(14) . . ?
O4 C30 C29 118.91(13) . . ?
C31 C30 C29 119.26(13) . . ?
C36 C31 C32 118.80(14) . . ?
C36 C31 C30 122.69(13) . . ?
C32 C31 C30 118.45(14) . . ?
C33 C32 C31 120.71(14) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 119.79(14) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
O6 C34 C33 115.43(14) . . ?
O6 C34 C35 124.25(15) . . ?
C33 C34 C35 120.32(14) . . ?
C36 C35 C34 119.16(14) . . ?
C36 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
C35 C36 C31 121.17(14) . . ?
C35 C36 H36A 119.4 . . ?
C31 C36 H36A 119.4 . . ?
C29 C37 H37A 120.0 . . ?
C29 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C8 N1 C1 C2 177.67(14) . . . . ?
C9 N1 C1 C2 -0.7(2) . . . . ?
C8 N1 C1 C6 -1.7(2) . . . . ?
C9 N1 C1 C6 179.94(13) . . . . ?
N1 C1 C2 C3 -178.08(14) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C7 N2 C6 C5 -177.54(15) . . . . ?
C7 N2 C6 C1 0.7(2) . . . . ?
C4 C5 C6 N2 177.49(15) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
N1 C1 C6 N2 1.0(2) . . . . ?
C2 C1 C6 N2 -178.40(14) . . . . ?
N1 C1 C6 C5 179.19(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C6 N2 C7 C8 -1.7(2) . . . . ?
C1 N1 C8 O2 -179.28(14) . . . . ?
C9 N1 C8 O2 -0.9(2) . . . . ?
C1 N1 C8 C7 0.8(2) . . . . ?
C9 N1 C8 C7 179.18(13) . . . . ?
N2 C7 C8 O2 -178.90(16) . . . . ?
N2 C7 C8 N1 1.0(2) . . . . ?
C8 N1 C9 C10 102.30(15) . . . . ?
C1 N1 C9 C10 -79.29(16) . . . . ?
N1 C9 C10 C18 -16.8(2) . . . . ?
N1 C9 C10 C11 170.59(11) . . . . ?
C18 C10 C11 O1 -132.21(16) . . . . ?
C9 C10 C11 O1 40.60(18) . . . . ?
C18 C10 C11 C12 48.7(2) . . . . ?
C9 C10 C11 C12 -138.52(13) . . . . ?
O1 C11 C12 C13 -161.26(15) . . . . ?
C10 C11 C12 C13 17.8(2) . . . . ?
O1 C11 C12 C17 13.4(2) . . . . ?
C10 C11 C12 C17 -167.51(13) . . . . ?
C17 C12 C13 C14 0.3(2) . . . . ?
C11 C12 C13 C14 174.94(14) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C19 O3 C15 C14 2.5(2) . . . . ?
C19 O3 C15 C16 -176.48(14) . . . . ?
C13 C14 C15 O3 -179.51(14) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
O3 C15 C16 C17 178.84(14) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C12 1.0(2) . . . . ?
C13 C12 C17 C16 -1.1(2) . . . . ?
C11 C12 C17 C16 -175.98(14) . . . . ?
C27 N3 C20 C21 179.61(14) . . . . ?
C28 N3 C20 C21 1.3(2) . . . . ?
C27 N3 C20 C25 0.0(2) . . . . ?
C28 N3 C20 C25 -178.35(13) . . . . ?
N3 C20 C21 C22 -178.88(15) . . . . ?
C25 C20 C21 C22 0.7(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C26 N4 C25 C24 -179.77(15) . . . . ?
C26 N4 C25 C20 0.7(2) . . . . ?
C23 C24 C25 N4 179.59(15) . . . . ?
C23 C24 C25 C20 -0.8(2) . . . . ?
C21 C20 C25 N4 179.39(14) . . . . ?
N3 C20 C25 N4 -1.0(2) . . . . ?
C21 C20 C25 C24 -0.2(2) . . . . ?
N3 C20 C25 C24 179.45(14) . . . . ?
C25 N4 C26 C27 0.6(2) . . . . ?
C20 N3 C27 O5 -179.21(14) . . . . ?
C28 N3 C27 O5 -0.8(2) . . . . ?
C20 N3 C27 C26 1.1(2) . . . . ?
C28 N3 C27 C26 179.51(13) . . . . ?
N4 C26 C27 O5 178.81(16) . . . . ?
N4 C26 C27 N3 -1.5(2) . . . . ?
C27 N3 C28 C29 -103.87(15) . . . . ?
C20 N3 C28 C29 74.54(17) . . . . ?
N3 C28 C29 C37 13.3(2) . . . . ?
N3 C28 C29 C30 -172.20(12) . . . . ?
C37 C29 C30 O4 131.63(17) . . . . ?
C28 C29 C30 O4 -43.1(2) . . . . ?
C37 C29 C30 C31 -48.6(2) . . . . ?
C28 C29 C30 C31 136.66(14) . . . . ?
O4 C30 C31 C36 155.12(15) . . . . ?
C29 C30 C31 C36 -24.6(2) . . . . ?
O4 C30 C31 C32 -21.9(2) . . . . ?
C29 C30 C31 C32 158.36(14) . . . . ?
C36 C31 C32 C33 1.2(2) . . . . ?
C30 C31 C32 C33 178.32(14) . . . . ?
C31 C32 C33 C34 -1.6(2) . . . . ?
C38 O6 C34 C33 176.30(14) . . . . ?
C38 O6 C34 C35 -3.3(2) . . . . ?
C32 C33 C34 O6 -179.52(14) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
O6 C34 C35 C36 -178.57(14) . . . . ?
C33 C34 C35 C36 1.9(2) . . . . ?
C34 C35 C36 C31 -2.3(2) . . . . ?
C32 C31 C36 C35 0.8(2) . . . . ?
C30 C31 C36 C35 -176.20(14) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.047



