# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx_a
_database_code_depnum_ccdc_archive 'CCDC 2389687'
loop_
_audit_author_name
_audit_author_address
'Liu Jiaqiang'
;Tianjin University
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CIM-2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O'
_chemical_formula_weight         43.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_H-M_alt        'P 42'
_space_group_name_Hall           'P 4c'

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

_cell_length_a                   20.600
_cell_length_b                   20.600
_cell_length_c                   7.360
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3123.3
_cell_formula_units_Z            1
_cell_measurement_temperature    293(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    0.023
_exptl_crystal_F_000             7
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.0197
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9722
_diffrn_reflns_av_unetI/netI     0.2780
_diffrn_reflns_av_R_equivalents  0.2774
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         0.055
_diffrn_reflns_theta_max         0.664
_diffrn_reflns_theta_full        0.664
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             5053
_reflns_number_gt                2397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.941
_reflns_Friedel_fraction_full    0.942

_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)+(0.3191P)²] 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       1230(31)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5053
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2291
_refine_ls_R_factor_gt           0.1943
_refine_ls_wR_factor_ref         0.4966
_refine_ls_wR_factor_gt          0.4532
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.946
_refine_ls_shift/su_mean         0.027

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
C001 C 0.4017(8) 0.8722(8) 0.113(2) 0.050(4) Uani 1 1 d . . . . .
O2 O 0.3055(9) 0.5320(8) -1.375(3) 0.077(5) Uani 1 1 d . . . . .
N2 N 0.3768(6) 0.8306(7) -0.035(2) 0.052(4) Uani 1 1 d . . . . .
C002 C 0.4633(9) 0.8851(7) 0.390(2) 0.056(5) Uani 1 1 d . . . . .
H002 H 0.482840 0.866948 0.492296 0.067 Uiso 1 1 calc R U . . .
C003 C 0.4146(8) 0.7891(8) -0.092(2) 0.056(5) Uani 1 1 d . . . . .
H003 H 0.455464 0.782615 -0.041934 0.067 Uiso 1 1 calc R U . . .
C004 C 0.4281(8) 0.9761(7) 0.2241(16) 0.045(4) Uani 1 1 d . . . . .
H004 H 0.426423 1.020858 0.207474 0.054 Uiso 1 1 calc R U . . .
C005 C 0.6546(9) 0.9297(8) 0.736(2) 0.053(4) Uani 1 1 d . . . . .
H005 H 0.699007 0.927185 0.714880 0.063 Uiso 1 1 calc R U . . .
C006 C 0.4638(7) 0.9523(7) 0.374(2) 0.045(4) Uani 1 1 d . . . . .
C007 C 0.500000 1.000000 0.510(3) 0.030(3) Uani 1 2 d S T P . .
C009 C 0.9037(8) 0.8589(10) 2.041(2) 0.069(6) Uani 1 1 d . . . . .
H009 H 0.915790 0.890425 2.124561 0.083 Uiso 1 1 calc R U . . .
C00A C 0.7802(7) 0.8150(8) 1.4911(17) 0.048(4) Uani 1 1 d . . . . .
H00A H 0.775261 0.774075 1.542781 0.058 Uiso 1 1 calc R U . . .
C00B C 0.2897(8) 0.5893(8) -1.075(2) 0.046(4) Uani 1 1 d . . . . .
C00C C 0.5598(7) 0.8943(6) 0.9055(19) 0.042(4) Uani 1 1 d . . . . .
H00C H 0.540862 0.871067 0.999915 0.050 Uiso 1 1 calc R U . . .
C00D C 0.3307(7) 0.7588(8) -0.347(3) 0.057(5) Uani 1 1 d . . . . .
H00D H 0.303161 0.789948 -0.298244 0.068 Uiso 1 1 calc R U . . .
C00E C 0.8294(8) 0.9124(9) 1.4970(17) 0.056(5) Uani 1 1 d . . . . .
H00E H 0.856972 0.942175 1.552127 0.068 Uiso 1 1 calc R U . . .
C00F C 0.3522(8) 0.6792(7) -0.569(2) 0.049(4) Uani 1 1 d . . . . .
C00G C 0.5459(6) 0.9595(7) 0.6234(17) 0.039(3) Uani 1 1 d . . . . .
C00H C 0.3348(9) 0.6447(7) -0.738(3) 0.057(5) Uani 1 1 d . . . . .
C00I C 0.8248(8) 0.8528(10) 1.5810(19) 0.059(5) Uani 1 1 d . . . . .
C00J C 0.2641(7) 0.6350(8) -0.782(2) 0.059(5) Uani 1 1 d . . . . .
H00J H 0.232105 0.643908 -0.696000 0.071 Uiso 1 1 calc R U . . .
C00K C 0.4318(9) 0.7060(9) -0.343(2) 0.063(5) Uani 1 1 d . . . . .
H00K H 0.474111 0.702390 -0.299951 0.075 Uiso 1 1 calc R U . . .
C00L C 0.8749(9) 0.8793(9) 1.876(2) 0.060(5) Uani 1 1 d . . . . .
H00L H 0.868359 0.922998 1.849602 0.072 Uiso 1 1 calc R U . . .
C00M C 0.4343(7) 0.8415(7) 0.260(2) 0.042(4) Uani 1 1 d . . . . .
H00M H 0.436790 0.796604 0.270751 0.051 Uiso 1 1 calc R U . . .
C00N C 0.6185(6) 0.9631(7) 0.6117(17) 0.033(3) Uani 1 1 d . . . . .
H00N H 0.638594 0.987664 0.521609 0.040 Uiso 1 1 calc R U . . .
C00P C 0.3961(9) 0.9384(9) 0.103(2) 0.059(5) Uani 1 1 d . . . . .
H00P H 0.370450 0.957379 0.013849 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.7506(7) 0.8871(8) 1.277(2) 0.052(4) Uani 1 1 d . . . . .
C00R C 0.8964(8) 0.7465(9) 1.9430(18) 0.054(4) Uani 1 1 d . . . . .
H00R H 0.901051 0.702161 1.962419 0.065 Uiso 1 1 calc R U . . .
C00S C 0.7982(7) 0.9338(8) 1.3407(17) 0.046(4) Uani 1 1 d . . . . .
H00S H 0.806763 0.973262 1.284065 0.056 Uiso 1 1 calc R U . . .
C00T C 0.3894(7) 0.7489(8) -0.2530(17) 0.045(4) Uani 1 1 d . . . . .
C00U C 0.7408(8) 0.8245(8) 1.339(2) 0.053(4) Uani 1 1 d . . . . .
H00U H 0.712814 0.793976 1.288612 0.064 Uiso 1 1 calc R U . . .
C00V C 0.4127(6) 0.6664(7) -0.501(2) 0.050(4) Uani 1 1 d . . . . .
H00V H 0.439835 0.634979 -0.550377 0.060 Uiso 1 1 calc R U . . .
C00W C 0.3086(8) 0.7284(8) -0.502(2) 0.060(5) Uani 1 1 d . . . . .
H00W H 0.269378 0.738611 -0.558095 0.072 Uiso 1 1 calc R U . . .
C00X C 0.5189(7) 0.9267(8) 0.770(2) 0.050(4) Uani 1 1 d . . . . .
H00X H 0.473968 0.925200 0.782493 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.2472(12) 0.6110(10) -0.964(3) 0.093(8) Uani 1 1 d . . . . .
H00Z H 0.203880 0.611751 -1.000097 0.112 Uiso 1 1 calc R U . . .
N1 N 0.6659(7) 0.8733(7) 1.0366(16) 0.049(4) Uani 1 1 d . . . . .
O1 O 0.9646(10) 0.8047(12) 2.366(3) 0.096(7) Uani 1 1 d . . . . .
C011 C 0.9382(9) 0.7732(10) 2.2580(19) 0.065(5) Uani 1 1 d . . . . .
H011 H 0.931461 0.729787 2.287664 0.078 Uiso 1 1 calc R U . . .
C012 C 0.3741(11) 0.6265(12) -0.892(2) 0.084(7) Uani 1 1 d . . . . .
H012 H 0.417954 0.636859 -0.882386 0.101 Uiso 1 1 calc R U . . .
C013 C 0.6312(7) 0.8987(6) 0.8920(18) 0.037(3) Uani 1 1 d . . . . .
C014 C 0.8731(8) 0.7688(10) 1.789(2) 0.070(6) Uani 1 1 d . . . . .
H014 H 0.867435 0.738858 1.695527 0.084 Uiso 1 1 calc R U . . .
C015 C 0.2696(14) 0.5610(9) -1.255(4) 0.109(9) Uani 1 1 d . . . . .
H015 H 0.225818 0.564666 -1.283375 0.130 Uiso 1 1 calc R U . . .
C016 C 0.8567(9) 0.8299(8) 1.7526(19) 0.056(5) Uani 1 1 d . . . . .
C017 C 0.7133(7) 0.9103(8) 1.110(2) 0.045(4) Uani 1 1 d . . . . .
H017 H 0.723288 0.950314 1.058805 0.054 Uiso 1 1 calc R U . . .
C018 C 0.3567(10) 0.5970(11) -1.046(3) 0.082(7) Uani 1 1 d . . . . .
H018 H 0.387214 0.582323 -1.129144 0.099 Uiso 1 1 calc R U . . .
C019 C 0.9149(11) 0.7939(12) 2.085(3) 0.089(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C00P 1.37(2) . ?
C001 C00M 1.42(2) . ?
C001 N2 1.48(2) . ?
O2 C015 1.30(3) . ?
N2 C003 1.23(2) . ?
C002 C006 1.39(2) . ?
C002 C00M 1.45(2) . ?
C003 C00T 1.53(2) . ?
C004 C00P 1.35(2) . ?
C004 C006 1.42(2) . ?
C005 C00N 1.365(19) . ?
C005 C013 1.40(2) . ?
C006 C007 1.59(2) . ?
C007 C00G 1.510(16) 2_675 ?
C007 C00G 1.510(16) . ?
C009 C019 1.40(3) . ?
C009 C00L 1.42(2) . ?
C00A C00I 1.37(2) . ?
C00A C00U 1.40(2) . ?
C00B C00Z 1.28(3) . ?
C00B C018 1.41(2) . ?
C00B C015 1.50(3) . ?
C00C C00X 1.47(2) . ?
C00C C013 1.48(2) . ?
C00D C00W 1.38(2) . ?
C00D C00T 1.409(19) . ?
C00E C00I 1.38(2) . ?
C00E C00S 1.389(18) . ?
C00F C00V 1.37(2) . ?
C00F C00W 1.44(2) . ?
C00F C00H 1.47(2) . ?
C00G C00X 1.39(2) . ?
C00G C00N 1.501(18) . ?
C00H C012 1.44(3) . ?
C00H C00J 1.50(2) . ?
C00I C016 1.500(17) . ?
C00J C00Z 1.47(3) . ?
C00K C00T 1.41(2) . ?
C00K C00V 1.47(2) . ?
C00L C016 1.41(2) . ?
C00Q C00U 1.38(2) . ?
C00Q C00S 1.45(2) . ?
C00Q C017 1.52(2) . ?
C00R C014 1.32(2) . ?
C00R C019 1.48(3) . ?
N1 C017 1.35(2) . ?
N1 C013 1.385(18) . ?
O1 C011 1.16(3) . ?
C011 C019 1.43(2) . ?
C012 C018 1.34(3) . ?
C014 C016 1.33(2) . ?

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
C00P C001 C00M 121.3(13) . . ?
C00P C001 N2 120.7(13) . . ?
C00M C001 N2 117.9(14) . . ?
C003 N2 C001 115.7(15) . . ?
C006 C002 C00M 124.4(14) . . ?
N2 C003 C00T 115.1(16) . . ?
C00P C004 C006 124.6(15) . . ?
C00N C005 C013 126.4(16) . . ?
C002 C006 C004 114.1(14) . . ?
C002 C006 C007 124.5(13) . . ?
C004 C006 C007 121.4(12) . . ?
C00G C007 C00G 113.1(16) 2_675 . ?
C00G C007 C006 107.4(8) 2_675 2_675 ?
C00G C007 C006 113.3(8) . 2_675 ?
C00G C007 C006 113.3(8) 2_675 . ?
C00G C007 C006 107.4(8) . . ?
C006 C007 C006 101.8(14) 2_675 . ?
C019 C009 C00L 123.6(19) . . ?
C00I C00A C00U 134.0(17) . . ?
C00Z C00B C018 122.3(15) . . ?
C00Z C00B C015 121(2) . . ?
C018 C00B C015 116.7(19) . . ?
C00X C00C C013 120.0(12) . . ?
C00W C00D C00T 128.7(17) . . ?
C00I C00E C00S 128.6(18) . . ?
C00V C00F C00W 125.2(15) . . ?
C00V C00F C00H 116.0(15) . . ?
C00W C00F C00H 118.4(15) . . ?
C00X C00G C00N 117.9(12) . . ?
C00X C00G C007 116.5(12) . . ?
C00N C00G C007 124.4(12) . . ?
C012 C00H C00F 130.4(16) . . ?
C012 C00H C00J 110.0(16) . . ?
C00F C00H C00J 118.7(17) . . ?
C00A C00I C00E 109.6(13) . . ?
C00A C00I C016 121.4(16) . . ?
C00E C00I C016 128.9(18) . . ?
C00Z C00J C00H 118.0(18) . . ?
C00T C00K C00V 123.5(15) . . ?
C016 C00L C009 116.5(17) . . ?
C001 C00M C002 115.2(13) . . ?
C005 C00N C00G 118.6(13) . . ?
C004 C00P C001 119.9(15) . . ?
C00U C00Q C00S 127.5(16) . . ?
C00U C00Q C017 119.1(14) . . ?
C00S C00Q C017 113.1(15) . . ?
C014 C00R C019 118.2(18) . . ?
C00E C00S C00Q 111.7(16) . . ?
C00K C00T C00D 113.1(14) . . ?
C00K C00T C003 119.4(15) . . ?
C00D C00T C003 126.3(16) . . ?
C00Q C00U C00A 108.2(15) . . ?
C00F C00V C00K 115.2(14) . . ?
C00D C00W C00F 113.3(15) . . ?
C00G C00X C00C 121.3(13) . . ?
C00B C00Z C00J 122.5(18) . . ?
C017 N1 C013 117.9(14) . . ?
O1 C011 C019 127(2) . . ?
C018 C012 C00H 129(2) . . ?
N1 C013 C005 128.7(14) . . ?
N1 C013 C00C 116.0(13) . . ?
C005 C013 C00C 115.2(13) . . ?
C00R C014 C016 126.5(19) . . ?
O2 C015 C00B 128(2) . . ?
C014 C016 C00L 119.1(14) . . ?
C014 C016 C00I 125.2(16) . . ?
C00L C016 C00I 115.5(15) . . ?
N1 C017 C00Q 120.6(15) . . ?
C012 C018 C00B 116.5(18) . . ?
C009 C019 C011 123(2) . . ?
C009 C019 C00R 115.3(16) . . ?
C011 C019 C00R 121(2) . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_shelx_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2389688'
loop_
_audit_author_name
_audit_author_address
'Liu Jiaqiang'
;Tianjin University
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CIM-1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C228 H128 N16 O16'
_chemical_formula_weight         3347.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.800
_cell_length_b                   24.800
_cell_length_c                   7.860
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4834.2
_cell_formula_units_Z            1
_cell_measurement_temperature    293(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    1.150
_exptl_crystal_F_000             707
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.0197
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39751
_diffrn_reflns_av_unetI/netI     0.1725
_diffrn_reflns_av_R_equivalents  0.4299
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         0.046
_diffrn_reflns_theta_max         0.597
_diffrn_reflns_theta_full        0.597
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1489
_reflns_number_gt                1216
_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)+(0.4059P)²+6.4200P] 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       96(48)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1489
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3152
_refine_ls_R_factor_gt           0.2696
_refine_ls_wR_factor_ref         0.6590
_refine_ls_wR_factor_gt          0.6413
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
C001 C 0.500000 0.250000 -0.125000 0.111(11) Uiso 1 4 d S . P . .
C002 C 0.5375(6) 0.3783(6) 0.2423(18) 0.082(4) Uiso 1 1 d . . . . .
C003 C 0.4866(6) 0.3541(5) 0.2441(17) 0.078(4) Uiso 1 1 d . . . . .
H003 H 0.460695 0.364450 0.323060 0.093 Uiso 1 1 calc R U . . .
C004 C 0.5154(6) 0.2976(6) -0.0042(18) 0.084(4) Uiso 1 1 d . . . . .
C005 C 0.5645(6) 0.3238(6) 0.0032(19) 0.085(4) Uiso 1 1 d . . . . .
H005 H 0.590609 0.314803 -0.076867 0.102 Uiso 1 1 calc R U . . .
C006 C 0.4755(6) 0.3130(6) 0.1218(17) 0.090(5) Uiso 1 1 d . . . . .
H006 H 0.442124 0.295943 0.122838 0.108 Uiso 1 1 calc R U . . .
C007 C 0.5774(6) 0.3638(6) 0.1258(17) 0.090(5) Uiso 1 1 d . . . . .
H007 H 0.611375 0.379747 0.128477 0.108 Uiso 1 1 calc R U . . .
C008 C 0.5950(6) 0.5064(7) 0.572(2) 0.103(5) Uiso 1 1 d . . . . .
H008 H 0.602706 0.510971 0.456790 0.123 Uiso 1 1 calc R U . . .
C009 C 0.6042(7) 0.5347(7) 0.879(2) 0.104(5) Uiso 1 1 d . . . . .
N1 N 0.5600(7) 0.4217(7) 0.357(2) 0.117(5) Uiso 1 1 d . . . . .
C00B C 0.5601(7) 0.4677(7) 0.621(2) 0.106(5) Uiso 1 1 d . . . . .
C00C C 0.5689(6) 0.4948(5) 0.9056(19) 0.083(4) Uiso 1 1 d . . . . .
H00C H 0.559460 0.488338 1.018311 0.100 Uiso 1 1 calc R U . . .
C00D C 0.6297(8) 0.5678(8) 1.004(3) 0.118(6) Uiso 1 1 d . . . . .
C00E C 0.6199(9) 0.5400(9) 0.694(2) 0.131(7) Uiso 1 1 d . . . . .
H00E H 0.645675 0.565161 0.661309 0.157 Uiso 1 1 calc R U . . .
C00F C 0.5355(7) 0.4212(7) 0.482(2) 0.107(5) Uiso 1 1 d . . . . .
C00G C 0.5453(8) 0.4630(8) 0.787(2) 0.111(6) Uiso 1 1 d . . . . .
H00G H 0.519127 0.438043 0.819405 0.133 Uiso 1 1 calc R U . . .
O1 O 0.6179(8) 0.5610(9) 1.161(3) 0.142(6) Uiso 1 1 d . . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C004 1.561(14) 16_655 ?
C001 C004 1.561(14) 6_554 ?
C001 C004 1.561(14) 11_665 ?
C001 C004 1.561(14) . ?
C002 C007 1.397(19) . ?
C002 C003 1.40(2) . ?
C002 N1 1.51(2) . ?
C003 C006 1.427(18) . ?
C004 C005 1.38(2) . ?
C004 C006 1.45(2) . ?
C005 C007 1.419(19) . ?
C008 C00B 1.35(2) . ?
C008 C00E 1.42(2) . ?
C009 C00C 1.34(2) . ?
C009 C00D 1.43(2) . ?
C009 C00E 1.51(2) . ?
N1 C00F 1.16(2) . ?
C00B C00G 1.37(2) . ?
C00B C00F 1.70(2) . ?
C00C C00G 1.35(2) . ?
C00D O1 1.28(2) . ?

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
C004 C001 C004 111.7(6) 16_655 6_554 ?
C004 C001 C004 105.1(11) 16_655 11_665 ?
C004 C001 C004 111.7(6) 6_554 11_665 ?
C004 C001 C004 111.7(6) 16_655 . ?
C004 C001 C004 105.1(11) 6_554 . ?
C004 C001 C004 111.7(6) 11_665 . ?
C007 C002 C003 122.4(14) . . ?
C007 C002 N1 108.2(13) . . ?
C003 C002 N1 129.4(14) . . ?
C002 C003 C006 118.4(14) . . ?
C005 C004 C006 116.5(14) . . ?
C005 C004 C001 126.6(12) . . ?
C006 C004 C001 116.7(11) . . ?
C004 C005 C007 123.8(15) . . ?
C003 C006 C004 121.1(14) . . ?
C002 C007 C005 117.7(14) . . ?
C00B C008 C00E 120.2(18) . . ?
C00C C009 C00D 127.1(17) . . ?
C00C C009 C00E 112.7(16) . . ?
C00D C009 C00E 120.0(17) . . ?
C00F N1 C002 107.8(17) . . ?
C008 C00B C00G 120.6(18) . . ?
C008 C00B C00F 121.9(16) . . ?
C00G C00B C00F 117.4(16) . . ?
C009 C00C C00G 127.3(16) . . ?
O1 C00D C009 119.3(19) . . ?
C008 C00E C009 119.4(19) . . ?
N1 C00F C00B 110.6(16) . . ?
C00C C00G C00B 119.4(18) . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.072

