# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_l1330a
_database_code_depnum_ccdc_archive 'CCDC 2377270'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-04 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         'C14 H13 N3 O2'
_chemical_formula_sum            'C14 H13 N3 O2'
_chemical_formula_weight         255.27

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.9581(3)
_cell_length_b                   9.1704(3)
_cell_length_c                   27.6575(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2525.70(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17973
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      27.51

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0074831 -0.1087390 -0.0002171 0.0060870 -0.0011492 0.0360896
-0.0999593 0.0080704 0.0022139

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_T_max  0.7456
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41429
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2887
_reflns_number_gt                2119
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_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)+(0.0426P)²+0.9982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2887
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.23621(12) 0.16138(11) 0.15441(4) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.40474(10) 0.26706(13) 0.24016(4) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.26847(14) 0.37966(15) 0.11617(5) 0.0278(3) Uani 1 1 d . . . . .
H1N H 0.2593(17) 0.473(2) 0.1204(6) 0.032(5) Uiso 1 1 d . . . . .
N2 N 0.19117(13) 0.37376(15) 0.19420(5) 0.0256(3) Uani 1 1 d . . . . .
H2N H 0.2216(17) 0.463(2) 0.1960(6) 0.029(5) Uiso 1 1 d . . . . .
N3 N 0.18126(13) 0.29706(14) 0.23740(5) 0.0256(3) Uani 1 1 d . . . . .
H3N H 0.0987(19) 0.2767(18) 0.2473(6) 0.032(5) Uiso 1 1 d . . . . .
C1 C 0.33319(15) 0.32942(17) 0.07360(6) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.30965(18) 0.4015(2) 0.03074(7) 0.0428(5) Uani 1 1 d . . . . .
H2 H 0.247348 0.479925 0.029749 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3768(2) 0.3598(3) -0.01096(7) 0.0585(6) Uani 1 1 d . . . . .
H3 H 0.359716 0.409568 -0.040462 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4678(2) 0.2472(2) -0.00999(7) 0.0533(5) Uani 1 1 d . . . . .
H4 H 0.513072 0.218543 -0.038685 0.064 Uiso 1 1 calc R U . . .
C5 C 0.49247(19) 0.1768(2) 0.03274(7) 0.0443(5) Uani 1 1 d . . . . .
H5 H 0.555912 0.099435 0.033568 0.053 Uiso 1 1 calc R U . . .
C6 C 0.42655(17) 0.21646(18) 0.07463(7) 0.0352(4) Uani 1 1 d . . . . .
H6 H 0.444826 0.166857 0.104063 0.042 Uiso 1 1 calc R U . . .
C7 C 0.23549(14) 0.29554(16) 0.15449(5) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.29355(14) 0.23803(16) 0.25683(6) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.27498(15) 0.13479(16) 0.29809(6) 0.0260(3) Uani 1 1 d . . . . .
C10 C 0.15116(16) 0.07703(18) 0.31153(6) 0.0304(4) Uani 1 1 d . . . . .
H10 H 0.072112 0.105768 0.294826 0.036 Uiso 1 1 calc R U . . .
C11 C 0.14288(17) -0.02220(18) 0.34918(6) 0.0348(4) Uani 1 1 d . . . . .
H11 H 0.058050 -0.061174 0.358127 0.042 Uiso 1 1 calc R U . . .
C12 C 0.25700(18) -0.0650(2) 0.37384(6) 0.0371(4) Uani 1 1 d . . . . .
H12 H 0.250887 -0.132939 0.399672 0.044 Uiso 1 1 calc R U . . .
C13 C 0.38019(18) -0.0079(2) 0.36056(7) 0.0418(5) Uani 1 1 d . . . . .
H13 H 0.458941 -0.036778 0.377417 0.050 Uiso 1 1 calc R U . . .
C14 C 0.38950(17) 0.09063(19) 0.32297(6) 0.0354(4) Uani 1 1 d . . . . .
H14 H 0.474711 0.128597 0.314011 0.042 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 C7 1.2303(18) . ?
O2 C8 1.2285(18) . ?
N1 C7 1.351(2) . ?
N1 C1 1.419(2) . ?
N1 H1N 0.87(2) . ?
N2 C7 1.3839(19) . ?
N2 N3 1.3900(18) . ?
N2 H2N 0.878(19) . ?
N3 C8 1.3536(19) . ?
N3 H3N 0.886(18) . ?
C1 C2 1.378(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.494(2) . ?
C9 C14 1.392(2) . ?
C9 C10 1.393(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(2) . ?
C13 H13 0.9500 . ?
C14 H14 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
C7 N1 C1 125.14(13) . . ?
C7 N1 H1N 115.5(12) . . ?
C1 N1 H1N 118.7(12) . . ?
C7 N2 N3 116.26(12) . . ?
C7 N2 H2N 114.9(11) . . ?
N3 N2 H2N 116.7(11) . . ?
C8 N3 N2 119.01(13) . . ?
C8 N3 H3N 124.1(11) . . ?
N2 N3 H3N 115.9(11) . . ?
C2 C1 C6 119.24(16) . . ?
C2 C1 N1 118.74(14) . . ?
C6 C1 N1 121.86(15) . . ?
C1 C2 C3 120.09(18) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.58(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.35(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.97(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.77(17) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 N1 124.62(14) . . ?
O1 C7 N2 121.44(14) . . ?
N1 C7 N2 113.82(13) . . ?
O2 C8 N3 120.60(15) . . ?
O2 C8 C9 122.37(14) . . ?
N3 C8 C9 117.02(13) . . ?
C14 C9 C10 118.87(15) . . ?
C14 C9 C8 117.41(14) . . ?
C10 C9 C8 123.67(14) . . ?
C11 C10 C9 120.21(15) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.56(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.39(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.47(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.50(16) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?

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
C7 N2 N3 C8 61.83(18) . . . . ?
C7 N1 C1 C2 151.63(16) . . . . ?
C7 N1 C1 C6 -33.0(2) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 C3 176.63(18) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
N1 C1 C6 C5 -176.38(16) . . . . ?
C1 N1 C7 O1 -13.0(2) . . . . ?
C1 N1 C7 N2 171.06(13) . . . . ?
N3 N2 C7 O1 16.2(2) . . . . ?
N3 N2 C7 N1 -167.70(13) . . . . ?
N2 N3 C8 O2 9.3(2) . . . . ?
N2 N3 C8 C9 -169.31(13) . . . . ?
O2 C8 C9 C14 10.9(2) . . . . ?
N3 C8 C9 C14 -170.58(14) . . . . ?
O2 C8 C9 C10 -166.60(15) . . . . ?
N3 C8 C9 C10 11.9(2) . . . . ?
C14 C9 C10 C11 0.3(2) . . . . ?
C8 C9 C10 C11 177.69(14) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C10 C9 C14 C13 -0.5(2) . . . . ?
C8 C9 C14 C13 -178.08(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O1 0.87(2) 1.97(2) 2.7919(17) 158.1(16) 8_665 yes
N2 H2N O1 0.878(19) 2.190(18) 2.9480(18) 144.4(14) 8_665 yes
N3 H3N O2 0.886(18) 1.965(19) 2.8361(17) 167.5(16) 6_556 yes

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.044


####################################################################### 
# 
# 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_l1349a
_database_code_depnum_ccdc_archive 'CCDC 2377271'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3 O3'
_chemical_formula_sum            'C15 H13 N3 O3'
_chemical_formula_weight         283.28

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                   9.7633(3)
_cell_length_b                   27.5437(7)
_cell_length_c                   10.4855(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.644(2)
_cell_angle_gamma                90
_cell_volume                     2787.70(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33241
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      27.52

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.1026452 -0.0043155 -0.0085982 0.0136921 -0.0339744 0.0329923
0.0018495 0.0120140 0.0902101

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.7456
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sdealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53558
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6410
_reflns_number_gt                5233
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0506P)²+0.8158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6410
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
O11 O 0.82849(9) 0.48572(3) 0.50741(9) 0.0333(2) Uani 1 1 d . . . . .
O21 O 0.73213(9) 0.57096(3) 0.18892(8) 0.0275(2) Uani 1 1 d . . . . .
O31 O 0.88087(11) 0.65896(4) 0.40232(11) 0.0436(3) Uani 1 1 d . . . . .
N11 N 0.68303(11) 0.51445(4) 0.33393(10) 0.0240(2) Uani 1 1 d . . . . .
H11N H 0.6036(17) 0.5115(5) 0.2782(15) 0.034(4) Uiso 1 1 d . . . . .
N21 N 0.88553(11) 0.56060(4) 0.37096(11) 0.0258(2) Uani 1 1 d . . . . .
H21N H 0.9112(18) 0.5437(6) 0.4391(17) 0.043(5) Uiso 1 1 d . . . . .
N31 N 0.97874(11) 0.59242(4) 0.32786(11) 0.0266(2) Uani 1 1 d . . . . .
H31N H 1.0373(17) 0.5789(6) 0.2822(16) 0.036(4) Uiso 1 1 d . . . . .
C11 C 0.60929(13) 0.44704(4) 0.46134(12) 0.0247(3) Uani 1 1 d . . . . .
C21 C 0.48537(15) 0.43946(5) 0.38028(13) 0.0354(3) Uani 1 1 d . . . . .
H21 H 0.463453 0.458266 0.303991 0.042 Uiso 1 1 calc R U . . .
C31 C 0.39318(15) 0.40438(6) 0.41050(15) 0.0408(4) Uani 1 1 d . . . . .
H31 H 0.308100 0.399529 0.354853 0.049 Uiso 1 1 calc R U . . .
C41 C 0.42367(15) 0.37660(5) 0.52003(15) 0.0363(3) Uani 1 1 d . . . . .
H41 H 0.361453 0.351981 0.538630 0.044 Uiso 1 1 calc R U . . .
C51 C 0.54541(17) 0.38476(6) 0.60278(17) 0.0481(4) Uani 1 1 d . . . . .
H51 H 0.566184 0.366141 0.679527 0.058 Uiso 1 1 calc R U . . .
C61 C 0.63738(15) 0.42002(6) 0.57420(15) 0.0423(4) Uani 1 1 d . . . . .
H61 H 0.720288 0.425783 0.632226 0.051 Uiso 1 1 calc R U . . .
C71 C 0.71604(12) 0.48358(4) 0.43784(11) 0.0241(2) Uani 1 1 d . . . . .
C81 C 0.76747(12) 0.55023(4) 0.29324(11) 0.0223(2) Uani 1 1 d . . . . .
C91 C 0.96563(13) 0.64103(5) 0.34262(13) 0.0272(3) Uani 1 1 d . . . . .
C101 C 1.06639(13) 0.67102(4) 0.28145(12) 0.0262(3) Uani 1 1 d . . . . .
C111 C 1.11607(14) 0.65690(5) 0.16964(13) 0.0305(3) Uani 1 1 d . . . . .
H111 H 1.089433 0.626499 0.130869 0.037 Uiso 1 1 calc R U . . .
C121 C 1.20449(16) 0.68719(5) 0.11466(14) 0.0367(3) Uani 1 1 d . . . . .
H121 H 1.236719 0.677747 0.037233 0.044 Uiso 1 1 calc R U . . .
C131 C 1.24603(16) 0.73111(5) 0.17205(15) 0.0392(3) Uani 1 1 d . . . . .
H131 H 1.307786 0.751506 0.134810 0.047 Uiso 1 1 calc R U . . .
C141 C 1.19750(16) 0.74524(5) 0.28372(16) 0.0413(4) Uani 1 1 d . . . . .
H141 H 1.226469 0.775285 0.323404 0.050 Uiso 1 1 calc R U . . .
C151 C 1.10661(15) 0.71566(5) 0.33791(15) 0.0352(3) Uani 1 1 d . . . . .
H151 H 1.071766 0.725812 0.413468 0.042 Uiso 1 1 calc R U . . .
O12 O 0.32968(11) 0.61910(4) -0.13126(11) 0.0452(3) Uani 1 1 d . . . . .
O22 O 0.44236(9) 0.51169(3) 0.13470(9) 0.0306(2) Uani 1 1 d . . . . .
O32 O 0.12457(10) 0.53283(3) 0.17307(9) 0.0322(2) Uani 1 1 d . . . . .
N12 N 0.46980(12) 0.58337(4) 0.03561(11) 0.0290(2) Uani 1 1 d . . . . .
H12N H 0.5534(18) 0.5838(6) 0.0870(16) 0.038(4) Uiso 1 1 d . . . . .
N22 N 0.27152(12) 0.53583(4) -0.02319(11) 0.0291(2) Uani 1 1 d . . . . .
H22N H 0.2342(18) 0.5584(6) -0.0805(17) 0.043(4) Uiso 1 1 d . . . . .
N32 N 0.19231(11) 0.49603(4) 0.00120(10) 0.0271(2) Uani 1 1 d . . . . .
H32N H 0.2099(18) 0.4689(6) -0.0414(17) 0.046(5) Uiso 1 1 d . . . . .
C12 C 0.53538(15) 0.66128(5) -0.04559(16) 0.0384(3) Uani 1 1 d . . . . .
C22 C 0.63090(16) 0.67199(5) 0.06321(17) 0.0414(4) Uani 1 1 d . . . . .
H22 H 0.636387 0.652042 0.137713 0.050 Uiso 1 1 calc R U . . .
C32 C 0.71870(19) 0.71204(6) 0.0630(2) 0.0560(5) Uani 1 1 d . . . . .
H32 H 0.784811 0.719100 0.136749 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7089(2) 0.74128(6) -0.0449(3) 0.0735(7) Uani 1 1 d . . . . .
H42 H 0.768110 0.768659 -0.044984 0.088 Uiso 1 1 calc R U . . .
C52 C 0.6143(2) 0.73105(8) -0.1519(3) 0.0798(8) Uani 1 1 d . . . . .
H52 H 0.607943 0.751586 -0.225377 0.096 Uiso 1 1 calc R U . . .
C62 C 0.52736(19) 0.69088(7) -0.1541(2) 0.0593(5) Uani 1 1 d . . . . .
H62 H 0.463040 0.683725 -0.229004 0.071 Uiso 1 1 calc R U . . .
C72 C 0.43563(14) 0.61979(5) -0.05292(13) 0.0328(3) Uani 1 1 d . . . . .
C82 C 0.39504(13) 0.54145(5) 0.05312(12) 0.0260(3) Uani 1 1 d . . . . .
C92 C 0.13582(12) 0.49541(4) 0.11245(12) 0.0249(3) Uani 1 1 d . . . . .
C102 C 0.08818(12) 0.44715(4) 0.15455(12) 0.0251(3) Uani 1 1 d . . . . .
C112 C 0.01512(14) 0.44674(5) 0.25907(12) 0.0302(3) Uani 1 1 d . . . . .
H112 H -0.007404 0.476559 0.296448 0.036 Uiso 1 1 calc R U . . .
C122 C -0.02494(16) 0.40335(5) 0.30895(14) 0.0360(3) Uani 1 1 d . . . . .
H122 H -0.075124 0.403429 0.379860 0.043 Uiso 1 1 calc R U . . .
C132 C 0.00848(17) 0.35974(5) 0.25499(15) 0.0393(3) Uani 1 1 d . . . . .
H132 H -0.016877 0.329879 0.290327 0.047 Uiso 1 1 calc R U . . .
C142 C 0.07850(17) 0.35968(5) 0.15008(16) 0.0416(4) Uani 1 1 d . . . . .
H142 H 0.099401 0.329771 0.112181 0.050 Uiso 1 1 calc R U . . .
C152 C 0.11858(15) 0.40317(5) 0.09960(14) 0.0344(3) Uani 1 1 d . . . . .
H152 H 0.166845 0.402899 0.027404 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
O11 C71 1.2248(15) . ?
O21 C81 1.2361(14) . ?
O31 C91 1.2150(16) . ?
N11 C71 1.3814(16) . ?
N11 C81 1.3924(15) . ?
N11 H11N 0.902(17) . ?
N21 C81 1.3386(16) . ?
N21 N31 1.3872(14) . ?
N21 H21N 0.858(18) . ?
N31 C91 1.3559(16) . ?
N31 H31N 0.881(17) . ?
C11 C21 1.3859(18) . ?
C11 C61 1.3899(18) . ?
C11 C71 1.4958(17) . ?
C21 C31 1.3892(19) . ?
C21 H21 0.9500 . ?
C31 C41 1.375(2) . ?
C31 H31 0.9500 . ?
C41 C51 1.381(2) . ?
C41 H41 0.9500 . ?
C51 C61 1.386(2) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C91 C101 1.5004(18) . ?
C101 C111 1.3899(19) . ?
C101 C151 1.3953(18) . ?
C111 C121 1.3867(19) . ?
C111 H111 0.9500 . ?
C121 C131 1.384(2) . ?
C121 H121 0.9500 . ?
C131 C141 1.383(2) . ?
C131 H131 0.9500 . ?
C141 C151 1.388(2) . ?
C141 H141 0.9500 . ?
C151 H151 0.9500 . ?
O12 C72 1.2205(18) . ?
O22 C82 1.2241(15) . ?
O32 C92 1.2245(15) . ?
N12 C72 1.3734(17) . ?
N12 C82 1.3929(17) . ?
N12 H12N 0.908(18) . ?
N22 C82 1.3522(16) . ?
N22 N32 1.3873(16) . ?
N22 H22N 0.903(18) . ?
N32 C92 1.3633(17) . ?
N32 H32N 0.901(18) . ?
C12 C62 1.392(2) . ?
C12 C22 1.392(2) . ?
C12 C72 1.496(2) . ?
C22 C32 1.397(2) . ?
C22 H22 0.9500 . ?
C32 C42 1.380(3) . ?
C32 H32 0.9500 . ?
C42 C52 1.372(4) . ?
C42 H42 0.9500 . ?
C52 C62 1.393(3) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C92 C102 1.4966(17) . ?
C102 C152 1.3925(18) . ?
C102 C112 1.3946(19) . ?
C112 C122 1.384(2) . ?
C112 H112 0.9500 . ?
C122 C132 1.387(2) . ?
C122 H122 0.9500 . ?
C132 C142 1.380(2) . ?
C132 H132 0.9500 . ?
C142 C152 1.389(2) . ?
C142 H142 0.9500 . ?
C152 H152 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
C71 N11 C81 126.77(11) . . ?
C71 N11 H11N 122.2(10) . . ?
C81 N11 H11N 110.8(10) . . ?
C81 N21 N31 118.92(11) . . ?
C81 N21 H21N 120.6(12) . . ?
N31 N21 H21N 119.3(12) . . ?
C91 N31 N21 120.59(11) . . ?
C91 N31 H31N 123.9(10) . . ?
N21 N31 H31N 114.9(10) . . ?
C21 C11 C61 118.94(12) . . ?
C21 C11 C71 124.47(11) . . ?
C61 C11 C71 116.57(11) . . ?
C11 C21 C31 120.05(12) . . ?
C11 C21 H21 120.0 . . ?
C31 C21 H21 120.0 . . ?
C41 C31 C21 120.74(13) . . ?
C41 C31 H31 119.6 . . ?
C21 C31 H31 119.6 . . ?
C31 C41 C51 119.50(13) . . ?
C31 C41 H41 120.3 . . ?
C51 C41 H41 120.3 . . ?
C41 C51 C61 120.18(14) . . ?
C41 C51 H51 119.9 . . ?
C61 C51 H51 119.9 . . ?
C51 C61 C11 120.53(13) . . ?
C51 C61 H61 119.7 . . ?
C11 C61 H61 119.7 . . ?
O11 C71 N11 121.48(11) . . ?
O11 C71 C11 121.24(11) . . ?
N11 C71 C11 117.28(10) . . ?
O21 C81 N21 122.71(11) . . ?
O21 C81 N11 119.91(11) . . ?
N21 C81 N11 117.38(10) . . ?
O31 C91 N31 122.92(12) . . ?
O31 C91 C101 122.51(12) . . ?
N31 C91 C101 114.56(11) . . ?
C111 C101 C151 119.52(12) . . ?
C111 C101 C91 122.74(11) . . ?
C151 C101 C91 117.69(12) . . ?
C121 C111 C101 120.03(12) . . ?
C121 C111 H111 120.0 . . ?
C101 C111 H111 120.0 . . ?
C131 C121 C111 120.32(14) . . ?
C131 C121 H121 119.8 . . ?
C111 C121 H121 119.8 . . ?
C141 C131 C121 119.91(13) . . ?
C141 C131 H131 120.0 . . ?
C121 C131 H131 120.0 . . ?
C131 C141 C151 120.18(13) . . ?
C131 C141 H141 119.9 . . ?
C151 C141 H141 119.9 . . ?
C141 C151 C101 120.01(13) . . ?
C141 C151 H151 120.0 . . ?
C101 C151 H151 120.0 . . ?
C72 N12 C82 128.00(12) . . ?
C72 N12 H12N 119.8(10) . . ?
C82 N12 H12N 112.0(10) . . ?
C82 N22 N32 116.98(10) . . ?
C82 N22 H22N 123.4(11) . . ?
N32 N22 H22N 119.1(11) . . ?
C92 N32 N22 118.43(11) . . ?
C92 N32 H32N 123.0(11) . . ?
N22 N32 H32N 114.3(11) . . ?
C62 C12 C22 119.60(16) . . ?
C62 C12 C72 116.69(16) . . ?
C22 C12 C72 123.69(13) . . ?
C12 C22 C32 120.10(16) . . ?
C12 C22 H22 119.9 . . ?
C32 C22 H22 119.9 . . ?
C42 C32 C22 119.7(2) . . ?
C42 C32 H32 120.2 . . ?
C22 C32 H32 120.2 . . ?
C52 C42 C32 120.38(18) . . ?
C52 C42 H42 119.8 . . ?
C32 C42 H42 119.8 . . ?
C42 C52 C62 120.68(19) . . ?
C42 C52 H52 119.7 . . ?
C62 C52 H52 119.7 . . ?
C12 C62 C52 119.5(2) . . ?
C12 C62 H62 120.2 . . ?
C52 C62 H62 120.2 . . ?
O12 C72 N12 122.60(13) . . ?
O12 C72 C12 121.73(12) . . ?
N12 C72 C12 115.66(12) . . ?
O22 C82 N22 123.11(12) . . ?
O22 C82 N12 119.81(11) . . ?
N22 C82 N12 117.08(11) . . ?
O32 C92 N32 120.86(12) . . ?
O32 C92 C102 122.57(12) . . ?
N32 C92 C102 116.56(11) . . ?
C152 C102 C112 118.95(12) . . ?
C152 C102 C92 123.76(12) . . ?
C112 C102 C92 117.22(11) . . ?
C122 C112 C102 120.72(12) . . ?
C122 C112 H112 119.6 . . ?
C102 C112 H112 119.6 . . ?
C112 C122 C132 119.76(14) . . ?
C112 C122 H122 120.1 . . ?
C132 C122 H122 120.1 . . ?
C142 C132 C122 120.08(14) . . ?
C142 C132 H132 120.0 . . ?
C122 C132 H132 120.0 . . ?
C132 C142 C152 120.29(14) . . ?
C132 C142 H142 119.9 . . ?
C152 C142 H142 119.9 . . ?
C142 C152 C102 120.18(14) . . ?
C142 C152 H152 119.9 . . ?
C102 C152 H152 119.9 . . ?

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
C81 N21 N31 C91 85.95(15) . . . . ?
C61 C11 C21 C31 -1.8(2) . . . . ?
C71 C11 C21 C31 179.71(13) . . . . ?
C11 C21 C31 C41 -0.5(2) . . . . ?
C21 C31 C41 C51 2.0(3) . . . . ?
C31 C41 C51 C61 -1.3(3) . . . . ?
C41 C51 C61 C11 -1.0(3) . . . . ?
C21 C11 C61 C51 2.5(2) . . . . ?
C71 C11 C61 C51 -178.89(15) . . . . ?
C81 N11 C71 O11 0.8(2) . . . . ?
C81 N11 C71 C11 -178.61(11) . . . . ?
C21 C11 C71 O11 -173.78(13) . . . . ?
C61 C11 C71 O11 7.67(19) . . . . ?
C21 C11 C71 N11 5.65(19) . . . . ?
C61 C11 C71 N11 -172.90(12) . . . . ?
N31 N21 C81 O21 -6.41(18) . . . . ?
N31 N21 C81 N11 173.53(10) . . . . ?
C71 N11 C81 O21 170.43(11) . . . . ?
C71 N11 C81 N21 -9.51(18) . . . . ?
N21 N31 C91 O31 6.1(2) . . . . ?
N21 N31 C91 C101 -175.04(11) . . . . ?
O31 C91 C101 C111 -149.10(14) . . . . ?
N31 C91 C101 C111 32.08(18) . . . . ?
O31 C91 C101 C151 28.45(19) . . . . ?
N31 C91 C101 C151 -150.37(13) . . . . ?
C151 C101 C111 C121 -0.3(2) . . . . ?
C91 C101 C111 C121 177.24(13) . . . . ?
C101 C111 C121 C131 1.3(2) . . . . ?
C111 C121 C131 C141 -1.0(2) . . . . ?
C121 C131 C141 C151 -0.4(2) . . . . ?
C131 C141 C151 C101 1.5(2) . . . . ?
C111 C101 C151 C141 -1.1(2) . . . . ?
C91 C101 C151 C141 -178.76(13) . . . . ?
C82 N22 N32 C92 68.96(15) . . . . ?
C62 C12 C22 C32 -0.4(2) . . . . ?
C72 C12 C22 C32 -178.74(14) . . . . ?
C12 C22 C32 C42 0.9(2) . . . . ?
C22 C32 C42 C52 -0.4(3) . . . . ?
C32 C42 C52 C62 -0.5(3) . . . . ?
C22 C12 C62 C52 -0.5(2) . . . . ?
C72 C12 C62 C52 177.93(16) . . . . ?
C42 C52 C62 C12 1.0(3) . . . . ?
C82 N12 C72 O12 -0.5(2) . . . . ?
C82 N12 C72 C12 178.17(12) . . . . ?
C62 C12 C72 O12 -19.8(2) . . . . ?
C22 C12 C72 O12 158.53(14) . . . . ?
C62 C12 C72 N12 161.50(13) . . . . ?
C22 C12 C72 N12 -20.1(2) . . . . ?
N32 N22 C82 O22 5.14(19) . . . . ?
N32 N22 C82 N12 -175.06(11) . . . . ?
C72 N12 C82 O22 177.87(13) . . . . ?
C72 N12 C82 N22 -1.9(2) . . . . ?
N22 N32 C92 O32 18.07(17) . . . . ?
N22 N32 C92 C102 -162.43(10) . . . . ?
O32 C92 C102 C152 -169.65(12) . . . . ?
N32 C92 C102 C152 10.85(18) . . . . ?
O32 C92 C102 C112 7.09(18) . . . . ?
N32 C92 C102 C112 -172.40(11) . . . . ?
C152 C102 C112 C122 0.97(19) . . . . ?
C92 C102 C112 C122 -175.94(12) . . . . ?
C102 C112 C122 C132 0.3(2) . . . . ?
C112 C122 C132 C142 -1.5(2) . . . . ?
C122 C132 C142 C152 1.4(2) . . . . ?
C132 C142 C152 C102 -0.1(2) . . . . ?
C112 C102 C152 C142 -1.1(2) . . . . ?
C92 C102 C152 C142 175.58(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11N O22 0.902(17) 2.008(17) 2.9010(14) 170.6(14) . yes
N21 H21N O11 0.858(18) 1.973(17) 2.6174(14) 131.1(15) . yes
N31 H31N O32 0.881(17) 1.985(17) 2.8373(15) 162.3(15) 1_655 yes
N12 H12N O21 0.908(18) 1.937(18) 2.8325(14) 168.6(15) . yes
N22 H22N O12 0.903(18) 2.023(17) 2.6570(15) 126.1(14) . yes
N32 H32N O21 0.901(18) 2.044(18) 2.8922(15) 156.3(15) 3_665 yes

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.039



