# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_21JUL48
_database_code_depnum_ccdc_archive 'CCDC 2210577'
loop_
_audit_author_name
_audit_author_address
'Kuangsen Sung'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2023-04-25 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            'C18 H18 N6 O7 Zn'
_chemical_formula_weight         495.77

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'
Zn Zn 0.2839 1.4301 '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                   13.1168(9)
_cell_length_b                   14.3578(11)
_cell_length_c                   11.4115(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.778(2)
_cell_angle_gamma                90
_cell_volume                     1951.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.317
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30110
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4870
_reflns_number_gt                4398
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0312P)²+1.9349P] 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         4870
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Zn1 Zn 0.73644(2) 0.17543(2) 0.45962(2) 0.01693(7) Uani 1 1 d . . . . .
O1 O 1.10870(12) 0.18083(10) 0.35596(15) 0.0301(3) Uani 1 1 d . . . . .
O2 O 0.80587(15) 0.05142(12) 0.57189(14) 0.0427(4) Uani 1 1 d . . . . .
O3 O 0.89530(12) 0.03590(10) 0.77899(13) 0.0275(3) Uani 1 1 d . . . . .
O4 O 0.8360(2) 0.16996(12) 0.69128(19) 0.0626(6) Uani 1 1 d . . . . .
O5 O 0.69696(11) 0.29849(9) 0.53231(12) 0.0245(3) Uani 1 1 d . . . . .
O6 O 0.63399(14) 0.33066(11) 0.32928(14) 0.0361(3) Uani 1 1 d . . . . .
O7 O 0.62863(13) 0.43542(10) 0.46433(14) 0.0343(3) Uani 1 1 d . . . . .
N1 N 0.57134(13) 0.13474(10) 0.41878(15) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.67860(12) 0.11400(10) 0.26397(14) 0.0167(3) Uani 1 1 d . . . . .
H2A H 0.708165 0.146912 0.226533 0.020 Uiso 1 1 d . U . . .
N3 N 0.88331(12) 0.20844(10) 0.44467(14) 0.0188(3) Uani 1 1 d . . . . .
N4 N 1.03956(13) 0.28230(11) 0.46253(15) 0.0225(3) Uani 1 1 d . . . . .
N5 N 0.84775(12) 0.08574(11) 0.68397(15) 0.0223(3) Uani 1 1 d . . . . .
N6 N 0.65140(13) 0.35711(12) 0.43948(15) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.52799(17) 0.13057(13) 0.50685(19) 0.0258(4) Uani 1 1 d . . . . .
H1 H 0.575902 0.140963 0.595194 0.031 Uiso 1 1 calc R U . . .
C2 C 0.41563(18) 0.11157(13) 0.4722(2) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.386360 0.110636 0.535516 0.036 Uiso 1 1 calc R U . . .
C3 C 0.34672(17) 0.09399(13) 0.3444(2) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.269364 0.080596 0.318524 0.036 Uiso 1 1 calc R U . . .
C4 C 0.39184(15) 0.09614(13) 0.2543(2) 0.0257(4) Uani 1 1 d . . . . .
H4 H 0.346428 0.082532 0.166208 0.031 Uiso 1 1 calc R U . . .
C5 C 0.50450(14) 0.11851(12) 0.29488(17) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.55684(14) 0.13010(12) 0.20042(17) 0.0198(3) Uani 1 1 d . . . . .
H6A H 0.522209 0.085436 0.128398 0.024 Uiso 1 1 calc R U . . .
H6B H 0.542085 0.193853 0.164069 0.024 Uiso 1 1 calc R U . . .
C7 C 0.71300(14) 0.01830(12) 0.27242(15) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.63570(15) -0.05370(12) 0.24573(17) 0.0206(3) Uani 1 1 d . . . . .
H8 H 0.559522 -0.039846 0.226550 0.025 Uiso 1 1 calc R U . . .
C9 C 0.66875(16) -0.14583(13) 0.24682(18) 0.0244(4) Uani 1 1 d . . . . .
H9 H 0.615128 -0.194406 0.228956 0.029 Uiso 1 1 calc R U . . .
C10 C 0.77881(17) -0.16718(13) 0.27364(19) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.801117 -0.230026 0.272703 0.030 Uiso 1 1 calc R U . . .
C11 C 0.85623(15) -0.09575(12) 0.30192(17) 0.0213(3) Uani 1 1 d . . . . .
H11 H 0.931877 -0.110514 0.319576 0.026 Uiso 1 1 calc R U . . .
C12 C 0.82675(14) -0.00231(12) 0.30538(16) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.91627(14) 0.06580(12) 0.33398(16) 0.0188(3) Uani 1 1 d . . . . .
H13 H 0.973566 0.044681 0.310115 0.023 Uiso 1 1 calc R U . . .
C14 C 0.93696(14) 0.15147(12) 0.38614(16) 0.0192(3) Uani 1 1 d . . . . .
C15 C 1.03967(15) 0.20168(13) 0.39568(18) 0.0223(3) Uani 1 1 d . . . . .
C16 C 0.94643(15) 0.28313(13) 0.48710(16) 0.0206(3) Uani 1 1 d . . . . .
C17 C 1.12315(16) 0.35551(14) 0.4919(2) 0.0277(4) Uani 1 1 d . . . . .
H17A H 1.147386 0.375310 0.581726 0.042 Uiso 1 1 calc R U . . .
H17B H 1.090510 0.408663 0.434400 0.042 Uiso 1 1 calc R U . . .
H17C H 1.187944 0.331922 0.479218 0.042 Uiso 1 1 calc R U . . .
C18 C 0.92444(17) 0.36287(14) 0.55444(19) 0.0274(4) Uani 1 1 d . . . . .
H18A H 0.890320 0.413554 0.492843 0.041 Uiso 1 1 calc R U . . .
H18B H 0.995264 0.384366 0.622917 0.041 Uiso 1 1 calc R U . . .
H18C H 0.873113 0.343720 0.592371 0.041 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
Zn1 N3 2.0592(14) . ?
Zn1 N1 2.0982(15) . ?
Zn1 O5 2.1066(13) . ?
Zn1 O2 2.1594(17) . ?
Zn1 N2 2.2178(14) . ?
Zn1 O4 2.410(2) . ?
O1 C15 1.208(2) . ?
O2 N5 1.262(2) . ?
O3 N5 1.2288(19) . ?
O4 N5 1.226(2) . ?
O5 N6 1.287(2) . ?
O6 N6 1.240(2) . ?
O7 N6 1.227(2) . ?
N1 C5 1.335(2) . ?
N1 C1 1.348(2) . ?
N2 C7 1.437(2) . ?
N2 C6 1.469(2) . ?
N2 H2A 0.8337 . ?
N3 C16 1.317(2) . ?
N3 C14 1.416(2) . ?
N4 C16 1.363(2) . ?
N4 C15 1.387(2) . ?
N4 C17 1.453(2) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.510(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.389(2) . ?
C7 C12 1.409(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.456(2) . ?
C13 C14 1.344(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.491(2) . ?
C16 C18 1.473(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N3 Zn1 N1 163.74(6) . . ?
N3 Zn1 O5 103.45(6) . . ?
N1 Zn1 O5 85.40(5) . . ?
N3 Zn1 O2 93.58(6) . . ?
N1 Zn1 O2 92.38(6) . . ?
O5 Zn1 O2 124.75(6) . . ?
N3 Zn1 N2 86.87(5) . . ?
N1 Zn1 N2 77.28(5) . . ?
O5 Zn1 N2 133.88(5) . . ?
O2 Zn1 N2 98.66(6) . . ?
N3 Zn1 O4 90.15(7) . . ?
N1 Zn1 O4 105.61(7) . . ?
O5 Zn1 O4 72.85(5) . . ?
O2 Zn1 O4 54.71(6) . . ?
N2 Zn1 O4 152.99(5) . . ?
N5 O2 Zn1 100.12(12) . . ?
N5 O4 Zn1 89.04(13) . . ?
N6 O5 Zn1 109.29(10) . . ?
C5 N1 C1 119.14(16) . . ?
C5 N1 Zn1 116.25(11) . . ?
C1 N1 Zn1 124.44(13) . . ?
C7 N2 C6 115.43(14) . . ?
C7 N2 Zn1 110.33(10) . . ?
C6 N2 Zn1 106.07(10) . . ?
C7 N2 H2A 112.1 . . ?
C6 N2 H2A 107.5 . . ?
Zn1 N2 H2A 104.7 . . ?
C16 N3 C14 106.48(14) . . ?
C16 N3 Zn1 128.52(12) . . ?
C14 N3 Zn1 124.99(12) . . ?
C16 N4 C15 109.16(15) . . ?
C16 N4 C17 126.94(16) . . ?
C15 N4 C17 123.77(16) . . ?
O4 N5 O3 123.09(18) . . ?
O4 N5 O2 116.13(17) . . ?
O3 N5 O2 120.77(17) . . ?
O7 N6 O6 123.78(17) . . ?
O7 N6 O5 118.89(15) . . ?
O6 N6 O5 117.33(16) . . ?
N1 C1 C2 121.83(19) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.08(17) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.08(18) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.96(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.87(17) . . ?
N1 C5 C6 116.32(15) . . ?
C4 C5 C6 121.76(17) . . ?
N2 C6 C5 110.82(14) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 119.75(15) . . ?
C8 C7 N2 121.13(15) . . ?
C12 C7 N2 119.11(15) . . ?
C7 C8 C9 120.64(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.47(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.01(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 122.16(17) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 117.87(15) . . ?
C11 C12 C13 116.31(15) . . ?
C7 C12 C13 125.67(15) . . ?
C14 C13 C12 135.09(16) . . ?
C14 C13 H13 112.5 . . ?
C12 C13 H13 112.5 . . ?
C13 C14 N3 133.61(16) . . ?
C13 C14 C15 118.91(16) . . ?
N3 C14 C15 107.39(15) . . ?
O1 C15 N4 125.96(17) . . ?
O1 C15 C14 130.48(17) . . ?
N4 C15 C14 103.56(15) . . ?
N3 C16 N4 113.37(16) . . ?
N3 C16 C18 126.47(16) . . ?
N4 C16 C18 120.16(16) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_20OCT41_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2210578'
loop_
_audit_author_name
_audit_author_address
'Kuangsen Sung'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-04-25 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            'C18 H18 N4 O'
_chemical_formula_weight         306.36

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      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                   29.3977(7)
_cell_length_b                   12.9915(3)
_cell_length_c                   8.0412(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8610(10)
_cell_angle_gamma                90
_cell_volume                     3060.05(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.73

_exptl_crystal_description       cuboid
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66044
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7630
_reflns_number_gt                6093
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0406P)²+1.3154P] 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         7630
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 -0.03119(3) 0.25834(8) 1.00457(13) 0.0298(2) Uani 1 1 d . . . . .
O3 O 0.54037(3) 0.25329(8) 0.49852(13) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.02193(4) 0.05105(8) 0.81002(13) 0.0189(2) Uani 1 1 d . . . . .
N2 N -0.04771(4) 0.11843(8) 0.82963(13) 0.0184(2) Uani 1 1 d . . . . .
N3 N 0.11215(4) 0.00101(9) 0.84134(14) 0.0213(2) Uani 1 1 d . . . . .
H3 H 0.083559 0.014658 0.807011 0.026 Uiso 1 1 d R U . . .
N4 N 0.17730(4) -0.18282(8) 0.60300(14) 0.0197(2) Uani 1 1 d . . . . .
N9 N 0.48228(4) 0.04413(8) 0.29326(13) 0.0181(2) Uani 1 1 d . . . . .
N10 N 0.55291(4) 0.11077(8) 0.33398(13) 0.0173(2) Uani 1 1 d . . . . .
N11 N 0.39200(4) -0.00573(8) 0.30157(14) 0.0204(2) Uani 1 1 d . . . . .
H11 H 0.420807 0.004334 0.284060 0.024 Uiso 1 1 d R U . . .
N12 N 0.32297(4) -0.17647(9) 0.01145(14) 0.0213(2) Uani 1 1 d . . . . .
C1 C 0.02670(4) 0.13687(10) 0.91648(16) 0.0187(3) Uani 1 1 d . . . . .
C2 C -0.01937(5) 0.18280(10) 0.92881(16) 0.0209(3) Uani 1 1 d . . . . .
C3 C -0.02132(4) 0.04412(10) 0.76157(15) 0.0184(3) Uani 1 1 d . . . . .
C4 C -0.09633(4) 0.13426(11) 0.79162(17) 0.0222(3) Uani 1 1 d . . . . .
H4A H -0.112608 0.069820 0.808859 0.033 Uiso 1 1 calc R U . . .
H4B H -0.102210 0.156059 0.675111 0.033 Uiso 1 1 calc R U . . .
H4C H -0.107005 0.187597 0.865214 0.033 Uiso 1 1 calc R U . . .
C5 C -0.04174(5) -0.03359(11) 0.64301(17) 0.0232(3) Uani 1 1 d . . . . .
H5A H -0.066835 -0.068662 0.692561 0.035 Uiso 1 1 calc R U . . .
H5B H -0.018443 -0.084071 0.618591 0.035 Uiso 1 1 calc R U . . .
H5C H -0.053455 0.000503 0.539399 0.035 Uiso 1 1 calc R U . . .
C6 C 0.06450(5) 0.17873(10) 0.99783(16) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.057499 0.237272 1.061715 0.023 Uiso 1 1 calc R U . . .
C7 C 0.11329(4) 0.15618(10) 1.01163(15) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.13583(4) 0.07243(10) 0.93710(15) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.18373(5) 0.06577(11) 0.96504(16) 0.0205(3) Uani 1 1 d . . . . .
H9 H 0.199136 0.010215 0.917318 0.025 Uiso 1 1 calc R U . . .
C10 C 0.20890(5) 0.13777(11) 1.05986(16) 0.0234(3) Uani 1 1 d . . . . .
H10 H 0.241199 0.131798 1.074323 0.028 Uiso 1 1 calc R U . . .
C11 C 0.18742(5) 0.21888(11) 1.13432(16) 0.0240(3) Uani 1 1 d . . . . .
H11A H 0.204622 0.268237 1.200240 0.029 Uiso 1 1 calc R U . . .
C12 C 0.14051(5) 0.22595(10) 1.11016(16) 0.0207(3) Uani 1 1 d . . . . .
H12 H 0.125812 0.280713 1.162719 0.025 Uiso 1 1 calc R U . . .
C13 C 0.13123(5) -0.09601(10) 0.79262(17) 0.0215(3) Uani 1 1 d . . . . .
H13A H 0.105877 -0.145376 0.768409 0.026 Uiso 1 1 calc R U . . .
H13B H 0.150828 -0.123382 0.888731 0.026 Uiso 1 1 calc R U . . .
C14 C 0.15912(4) -0.09206(10) 0.64278(16) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.16492(5) -0.00306(11) 0.55266(17) 0.0227(3) Uani 1 1 d . . . . .
H15A H 0.151851 0.059958 0.584998 0.027 Uiso 1 1 calc R U . . .
C16 C 0.18999(5) -0.00696(12) 0.41488(17) 0.0261(3) Uani 1 1 d . . . . .
H16 H 0.194471 0.053311 0.351392 0.031 Uiso 1 1 calc R U . . .
C17 C 0.20845(5) -0.10003(12) 0.37093(17) 0.0251(3) Uani 1 1 d . . . . .
H17 H 0.225634 -0.105405 0.276448 0.030 Uiso 1 1 calc R U . . .
C18 C 0.20112(4) -0.18496(11) 0.46865(17) 0.0225(3) Uani 1 1 d . . . . .
H18 H 0.213809 -0.248855 0.438437 0.027 Uiso 1 1 calc R U . . .
C37 C 0.48015(4) 0.13145(10) 0.39587(15) 0.0171(2) Uani 1 1 d . . . . .
C38 C 0.52674(4) 0.17670(10) 0.42192(16) 0.0185(3) Uani 1 1 d . . . . .
C39 C 0.52472(4) 0.03594(10) 0.25961(15) 0.0176(3) Uani 1 1 d . . . . .
C40 C 0.60085(4) 0.12600(11) 0.31041(17) 0.0207(3) Uani 1 1 d . . . . .
H40A H 0.603891 0.151398 0.197130 0.031 Uiso 1 1 calc R U . . .
H40B H 0.617139 0.060465 0.326514 0.031 Uiso 1 1 calc R U . . .
H40C H 0.613891 0.176412 0.391663 0.031 Uiso 1 1 calc R U . . .
C41 C 0.54238(5) -0.04421(11) 0.15103(17) 0.0223(3) Uani 1 1 d . . . . .
H41A H 0.518138 -0.094009 0.119440 0.033 Uiso 1 1 calc R U . . .
H41B H 0.568172 -0.079653 0.211434 0.033 Uiso 1 1 calc R U . . .
H41C H 0.552526 -0.011998 0.050344 0.033 Uiso 1 1 calc R U . . .
C42 C 0.44430(4) 0.17405(10) 0.46479(15) 0.0173(3) Uani 1 1 d . . . . .
H42 H 0.452989 0.233004 0.529811 0.021 Uiso 1 1 calc R U . . .
C43 C 0.39575(4) 0.15253(10) 0.46469(15) 0.0163(2) Uani 1 1 d . . . . .
C44 C 0.37129(4) 0.22419(10) 0.55400(16) 0.0192(3) Uani 1 1 d . . . . .
H44 H 0.387627 0.279269 0.609045 0.023 Uiso 1 1 calc R U . . .
C45 C 0.32478(5) 0.21827(11) 0.56541(17) 0.0226(3) Uani 1 1 d . . . . .
H45 H 0.309503 0.268055 0.626933 0.027 Uiso 1 1 calc R U . . .
C46 C 0.30085(5) 0.13790(11) 0.48492(16) 0.0228(3) Uani 1 1 d . . . . .
H46 H 0.268703 0.133659 0.488956 0.027 Uiso 1 1 calc R U . . .
C47 C 0.32321(4) 0.06406(10) 0.39908(16) 0.0202(3) Uani 1 1 d . . . . .
H47 H 0.306145 0.008982 0.347173 0.024 Uiso 1 1 calc R U . . .
C48 C 0.37084(4) 0.06827(10) 0.38641(15) 0.0174(3) Uani 1 1 d . . . . .
C49 C 0.37058(5) -0.09949(10) 0.23812(17) 0.0217(3) Uani 1 1 d . . . . .
H49A H 0.351985 -0.127880 0.324374 0.026 Uiso 1 1 calc R U . . .
H49B H 0.394777 -0.150286 0.220079 0.026 Uiso 1 1 calc R U . . .
C50 C 0.34030(4) -0.08806(10) 0.07680(16) 0.0176(3) Uani 1 1 d . . . . .
C51 C 0.33151(5) 0.00662(11) 0.00231(16) 0.0217(3) Uani 1 1 d . . . . .
H51 H 0.344657 0.067420 0.051297 0.026 Uiso 1 1 calc R U . . .
C52 C 0.30339(5) 0.01185(12) -0.14425(17) 0.0257(3) Uani 1 1 d . . . . .
H52 H 0.296165 0.076308 -0.195675 0.031 Uiso 1 1 calc R U . . .
C53 C 0.28600(5) -0.07844(12) -0.21442(17) 0.0267(3) Uani 1 1 d . . . . .
H53 H 0.266896 -0.077619 -0.315807 0.032 Uiso 1 1 calc R U . . .
C54 C 0.29704(4) -0.16963(11) -0.13380(17) 0.0235(3) Uani 1 1 d . . . . .
H54 H 0.285587 -0.231635 -0.184073 0.028 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 C2 1.2211(16) . ?
O3 C38 1.2198(16) . ?
N1 C3 1.3011(16) . ?
N1 C1 1.4055(16) . ?
N2 C3 1.3803(16) . ?
N2 C2 1.3846(17) . ?
N2 C4 1.4505(16) . ?
N3 C8 1.3593(16) . ?
N3 C13 1.4471(16) . ?
N3 H3 0.8802 . ?
N4 C18 1.3366(17) . ?
N4 C14 1.3444(16) . ?
N9 C39 1.3030(16) . ?
N9 C37 1.4072(16) . ?
N10 C39 1.3805(16) . ?
N10 C38 1.3848(17) . ?
N10 C40 1.4513(16) . ?
N11 C48 1.3596(17) . ?
N11 C49 1.4444(16) . ?
N11 H11 0.8800 . ?
N12 C54 1.3426(17) . ?
N12 C50 1.3451(16) . ?
C1 C6 1.3546(18) . ?
C1 C2 1.4909(18) . ?
C3 C5 1.4804(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4590(18) . ?
C6 H6 0.9500 . ?
C7 C12 1.4079(18) . ?
C7 C8 1.4315(18) . ?
C8 C9 1.4099(18) . ?
C9 C10 1.3814(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3793(19) . ?
C11 H11A 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.5146(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3828(19) . ?
C15 C16 1.383(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C37 C42 1.3504(18) . ?
C37 C38 1.4889(17) . ?
C39 C41 1.4809(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.4543(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.4095(18) . ?
C43 C48 1.4328(17) . ?
C44 C45 1.3802(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3882(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.3804(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.4134(18) . ?
C47 H47 0.9500 . ?
C49 C50 1.5170(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.3830(19) . ?
C51 C52 1.3828(19) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(2) . ?
C53 H53 0.9500 . ?
C54 H54 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
C3 N1 C1 106.36(11) . . ?
C3 N2 C2 108.65(11) . . ?
C3 N2 C4 126.33(11) . . ?
C2 N2 C4 124.73(11) . . ?
C8 N3 C13 123.80(11) . . ?
C8 N3 H3 118.0 . . ?
C13 N3 H3 118.2 . . ?
C18 N4 C14 117.17(12) . . ?
C39 N9 C37 106.18(11) . . ?
C39 N10 C38 108.52(10) . . ?
C39 N10 C40 126.40(11) . . ?
C38 N10 C40 124.75(11) . . ?
C48 N11 C49 124.70(11) . . ?
C48 N11 H11 117.6 . . ?
C49 N11 H11 117.7 . . ?
C54 N12 C50 116.85(12) . . ?
C6 C1 N1 130.39(12) . . ?
C6 C1 C2 121.32(12) . . ?
N1 C1 C2 108.28(11) . . ?
O1 C2 N2 126.16(13) . . ?
O1 C2 C1 130.79(13) . . ?
N2 C2 C1 103.04(11) . . ?
N1 C3 N2 113.63(11) . . ?
N1 C3 C5 124.93(12) . . ?
N2 C3 C5 121.43(12) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 C7 135.81(12) . . ?
C1 C6 H6 112.1 . . ?
C7 C6 H6 112.1 . . ?
C12 C7 C8 117.63(12) . . ?
C12 C7 C6 114.95(11) . . ?
C8 C7 C6 127.43(12) . . ?
N3 C8 C9 120.33(12) . . ?
N3 C8 C7 121.54(12) . . ?
C9 C8 C7 118.13(12) . . ?
C10 C9 C8 121.82(13) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.64(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.37(12) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C11 C12 C7 123.38(13) . . ?
C11 C12 H12 118.3 . . ?
C7 C12 H12 118.3 . . ?
N3 C13 C14 115.73(11) . . ?
N3 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N3 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N4 C14 C15 122.65(12) . . ?
N4 C14 C13 114.36(11) . . ?
C15 C14 C13 122.99(12) . . ?
C16 C15 C14 119.15(13) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 118.94(13) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 117.99(13) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N4 C18 C17 124.09(13) . . ?
N4 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
C42 C37 N9 130.25(12) . . ?
C42 C37 C38 121.41(11) . . ?
N9 C37 C38 108.34(11) . . ?
O3 C38 N10 126.13(12) . . ?
O3 C38 C37 130.68(12) . . ?
N10 C38 C37 103.19(10) . . ?
N9 C39 N10 113.75(11) . . ?
N9 C39 C41 124.72(12) . . ?
N10 C39 C41 121.53(11) . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 C43 136.14(12) . . ?
C37 C42 H42 111.9 . . ?
C43 C42 H42 111.9 . . ?
C44 C43 C48 117.69(12) . . ?
C44 C43 C42 114.56(11) . . ?
C48 C43 C42 127.75(11) . . ?
C45 C44 C43 123.23(12) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C44 C45 C46 118.47(12) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C47 C46 C45 120.79(13) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 121.72(12) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
N11 C48 C47 120.46(12) . . ?
N11 C48 C43 121.47(12) . . ?
C47 C48 C43 118.07(12) . . ?
N11 C49 C50 115.22(11) . . ?
N11 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
N11 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
N12 C50 C51 122.66(12) . . ?
N12 C50 C49 115.20(11) . . ?
C51 C50 C49 122.14(11) . . ?
C52 C51 C50 119.28(13) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C51 118.72(13) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 118.33(12) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
N12 C54 C53 124.10(13) . . ?
N12 C54 H54 117.9 . . ?
C53 C54 H54 117.9 . . ?

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
C3 N1 C1 C6 -178.73(14) . . . . ?
C3 N1 C1 C2 0.15(14) . . . . ?
C3 N2 C2 O1 178.05(13) . . . . ?
C4 N2 C2 O1 3.9(2) . . . . ?
C3 N2 C2 C1 -1.61(13) . . . . ?
C4 N2 C2 C1 -175.81(11) . . . . ?
C6 C1 C2 O1 0.3(2) . . . . ?
N1 C1 C2 O1 -178.71(14) . . . . ?
C6 C1 C2 N2 179.93(12) . . . . ?
N1 C1 C2 N2 0.93(13) . . . . ?
C1 N1 C3 N2 -1.24(15) . . . . ?
C1 N1 C3 C5 177.82(12) . . . . ?
C2 N2 C3 N1 1.92(15) . . . . ?
C4 N2 C3 N1 176.00(12) . . . . ?
C2 N2 C3 C5 -177.18(12) . . . . ?
C4 N2 C3 C5 -3.10(19) . . . . ?
N1 C1 C6 C7 -0.1(3) . . . . ?
C2 C1 C6 C7 -178.85(13) . . . . ?
C1 C6 C7 C12 177.91(14) . . . . ?
C1 C6 C7 C8 -2.1(2) . . . . ?
C13 N3 C8 C9 13.91(19) . . . . ?
C13 N3 C8 C7 -166.32(12) . . . . ?
C12 C7 C8 N3 179.41(12) . . . . ?
C6 C7 C8 N3 -0.6(2) . . . . ?
C12 C7 C8 C9 -0.82(17) . . . . ?
C6 C7 C8 C9 179.18(12) . . . . ?
N3 C8 C9 C10 179.14(12) . . . . ?
C7 C8 C9 C10 -0.63(19) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C10 C11 C12 C7 -1.1(2) . . . . ?
C8 C7 C12 C11 1.72(19) . . . . ?
C6 C7 C12 C11 -178.28(12) . . . . ?
C8 N3 C13 C14 -82.34(16) . . . . ?
C18 N4 C14 C15 -1.13(18) . . . . ?
C18 N4 C14 C13 177.97(11) . . . . ?
N3 C13 C14 N4 178.48(11) . . . . ?
N3 C13 C14 C15 -2.42(19) . . . . ?
N4 C14 C15 C16 0.7(2) . . . . ?
C13 C14 C15 C16 -178.36(12) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C14 N4 C18 C17 0.79(19) . . . . ?
C16 C17 C18 N4 0.0(2) . . . . ?
C39 N9 C37 C42 179.67(13) . . . . ?
C39 N9 C37 C38 -0.01(13) . . . . ?
C39 N10 C38 O3 -177.67(13) . . . . ?
C40 N10 C38 O3 -3.9(2) . . . . ?
C39 N10 C38 C37 1.51(13) . . . . ?
C40 N10 C38 C37 175.26(11) . . . . ?
C42 C37 C38 O3 -1.5(2) . . . . ?
N9 C37 C38 O3 178.18(13) . . . . ?
C42 C37 C38 N10 179.34(11) . . . . ?
N9 C37 C38 N10 -0.95(13) . . . . ?
C37 N9 C39 N10 1.02(14) . . . . ?
C37 N9 C39 C41 -178.35(12) . . . . ?
C38 N10 C39 N9 -1.70(15) . . . . ?
C40 N10 C39 N9 -175.32(11) . . . . ?
C38 N10 C39 C41 177.69(11) . . . . ?
C40 N10 C39 C41 4.07(19) . . . . ?
N9 C37 C42 C43 -0.5(3) . . . . ?
C38 C37 C42 C43 179.12(13) . . . . ?
C37 C42 C43 C44 -177.73(14) . . . . ?
C37 C42 C43 C48 2.6(2) . . . . ?
C48 C43 C44 C45 -1.76(19) . . . . ?
C42 C43 C44 C45 178.56(12) . . . . ?
C43 C44 C45 C46 -0.1(2) . . . . ?
C44 C45 C46 C47 1.7(2) . . . . ?
C45 C46 C47 C48 -1.4(2) . . . . ?
C49 N11 C48 C47 -8.66(19) . . . . ?
C49 N11 C48 C43 171.59(11) . . . . ?
C46 C47 C48 N11 179.76(12) . . . . ?
C46 C47 C48 C43 -0.47(18) . . . . ?
C44 C43 C48 N11 -178.26(11) . . . . ?
C42 C43 C48 N11 1.4(2) . . . . ?
C44 C43 C48 C47 1.98(17) . . . . ?
C42 C43 C48 C47 -178.40(12) . . . . ?
C48 N11 C49 C50 78.92(16) . . . . ?
C54 N12 C50 C51 1.39(19) . . . . ?
C54 N12 C50 C49 -178.20(11) . . . . ?
N11 C49 C50 N12 175.45(11) . . . . ?
N11 C49 C50 C51 -4.15(19) . . . . ?
N12 C50 C51 C52 0.8(2) . . . . ?
C49 C50 C51 C52 -179.62(13) . . . . ?
C50 C51 C52 C53 -1.9(2) . . . . ?
C51 C52 C53 C54 0.8(2) . . . . ?
C50 N12 C54 C53 -2.6(2) . . . . ?
C52 C53 C54 N12 1.5(2) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.044

