# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_BUTDID
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1117304'
_database_code_CSD               BUTDID
loop_
_citation_id
_citation_doi
_citation_year
1 10.1007/BF01161512 1983
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2024-12-26 downloaded from the CCDC.
;
_database_code_NBS               547807
_chemical_formula_moiety         'C13 H10 N2 O3'
_chemical_name_systematic        Benz-p-nitroanilide
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.4412
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.042
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   13.444(7)
_cell_length_b                   5.334(3)
_cell_length_c                   8.074(4)
_cell_angle_alpha                91.93(2)
_cell_angle_beta                 103.09(2)
_cell_angle_gamma                97.31(2)
_cell_volume                     558.189
_cell_formula_units_Z            2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.50240 -0.11570 0.25770
O2 O 0.97040 0.63480 0.76450
O3 O 1.00040 0.29980 0.63660
N1 N 0.53380 0.31680 0.27360
N2 N 0.94390 0.45330 0.65950
C1 C 0.47160 0.08870 0.22420
C2 C 0.63780 0.34530 0.36740
C3 C 0.67220 0.55530 0.48210
C4 C 0.77370 0.59400 0.57760
C5 C 0.83730 0.42120 0.55450
C6 C 0.80590 0.21350 0.43940
C7 C 0.70480 0.17560 0.34460
C8 C 0.36410 0.10500 0.13040
C9 C 0.33590 0.30160 0.02840
C10 C 0.23400 0.29770 -0.05900
C11 C 0.15960 0.10030 -0.04440
C12 C 0.18710 -0.09600 0.05650
C13 C 0.28860 -0.09530 0.14390
H1 H 0.49900 0.47000 0.26700
H2 H 0.62000 0.68900 0.49700
H3 H 0.80200 0.75600 0.66800
H4 H 0.85900 0.08400 0.42300
H5 H 0.67900 0.01600 0.25300
H6 H 0.39300 0.45700 0.01800
H7 H 0.21300 0.44900 -0.14000
H8 H 0.08300 0.10100 -0.10500
H9 H 0.12900 -0.25000 0.06800
H10 H 0.31000 -0.24900 0.22200

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_188353-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1697397'
loop_
_citation_id
_citation_doi
_citation_year
1 10.4028/www.scientific.net/KEM.512-515.883 2012
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;
_database_code_ICSD              188353
_chemical_name_systematic        'Rhenium Nitride (2/1)'
_chemical_formula_sum            'N1 Re2'
_cell_length_a                   2.854
_cell_length_b                   2.854
_cell_length_c                   9.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     69.48
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'P 63/m m c'
_symmetry_Int_Tables_number      194
_symmetry_cell_setting           hexagonal
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, -z+1/2'
2 '-x+y, y, -z+1/2'
3 '-y, -x, -z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, -z+1/2'
6 'x, y, -z+1/2'
7 '-x, -x+y, z+1/2'
8 'x-y, -y, z+1/2'
9 'y, x, z+1/2'
10 'x-y, x, z+1/2'
11 'y, -x+y, z+1/2'
12 '-x, -y, z+1/2'
13 '-x, -x+y, -z'
14 'x-y, -y, -z'
15 'y, x, -z'
16 'x-y, x, -z'
17 'y, -x+y, -z'
18 '-x, -y, -z'
19 'x, x-y, z'
20 '-x+y, y, z'
21 '-y, -x, z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re0+ 0.3333 0.6667 0.1059
N1 N0+ 0.6667 0.3333 0.25

#End of data_188353-ICSD


####################################################################### 
# 
# 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_NPBA1
_audit_block_doi                 10.5517/cc69zxc
_database_code_depnum_ccdc_archive 'CCDC 188353'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ja0200241 2002
_audit_update_record             
;
2002-06-25 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 N2 O'
_chemical_formula_weight         198.22

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.6830(2)
_cell_length_b                   11.1380(3)
_cell_length_c                   15.2124(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0784(13)
_cell_angle_gamma                90.00
_cell_volume                     959.12(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    2139
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9735
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling
algorithm (Fox & Holmes, 1966) which effectively corrects for
absorption effects. High redundancy data were used in the scaling
program hence the 'multi-scan' code word was used. No transmission
coefficients are available from the program (only scale factors for each
frame). The scale factors in the experimental table are calculated
from the 'size' command in the SHELXL-97 input file.
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD DIffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2.0
_diffrn_reflns_number            3837
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2187
_reflns_number_gt                1663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGx, Ortep3'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.1370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.104(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2187
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7827(2) 0.20327(11) 0.23589(8) 0.0272(3) Uani 1 1 d . . .
C2 C 0.8337(2) 0.11619(11) 0.29946(8) 0.0257(3) Uani 1 1 d . . .
C3 C 0.6643(2) 0.02893(11) 0.31114(8) 0.0235(3) Uani 1 1 d . . .
C4 C 0.4511(2) 0.03532(12) 0.25819(8) 0.0277(3) Uani 1 1 d . . .
C5 C 0.4194(2) 0.12618(12) 0.19661(8) 0.0297(3) Uani 1 1 d . . .
C6 C 0.8991(2) -0.10119(11) 0.41819(8) 0.0235(3) Uani 1 1 d . . .
C7 C 0.8721(2) -0.19959(10) 0.48335(8) 0.0233(3) Uani 1 1 d . . .
C8 C 1.0552(2) -0.28236(11) 0.49738(8) 0.0264(3) Uani 1 1 d . . .
C9 C 1.0402(2) -0.37429(12) 0.55780(9) 0.0318(3) Uani 1 1 d . . .
C10 C 0.8451(2) -0.38255(13) 0.60605(9) 0.0348(3) Uani 1 1 d . . .
C11 C 0.6648(2) -0.29904(13) 0.59395(9) 0.0335(3) Uani 1 1 d . . .
C12 C 0.6763(2) -0.20792(12) 0.53204(8) 0.0279(3) Uani 1 1 d . . .
N1 N 0.58028(18) 0.21094(10) 0.18370(7) 0.0289(3) Uani 1 1 d . . .
N2 N 0.69162(19) -0.06311(10) 0.37388(7) 0.0277(3) Uani 1 1 d . . .
O1 O 1.09348(15) -0.06105(8) 0.40528(6) 0.0315(3) Uani 1 1 d . . .
H1 H 0.902(2) 0.2644(12) 0.2261(8) 0.025(3) Uiso 1 1 d . . .
H2 H 0.986(2) 0.1166(13) 0.3337(9) 0.031(4) Uiso 1 1 d . . .
H2N H 0.570(3) -0.1139(16) 0.3763(11) 0.045(4) Uiso 1 1 d . . .
H4 H 0.326(2) -0.0217(13) 0.2662(9) 0.030(4) Uiso 1 1 d . . .
H5 H 0.272(3) 0.1328(13) 0.1598(10) 0.036(4) Uiso 1 1 d . . .
H8 H 1.194(2) -0.2759(12) 0.4634(9) 0.031(4) Uiso 1 1 d . . .
H9 H 1.168(2) -0.4339(13) 0.5662(9) 0.033(4) Uiso 1 1 d . . .
H10 H 0.834(3) -0.4497(15) 0.6470(11) 0.045(4) Uiso 1 1 d . . .
H11 H 0.528(3) -0.3056(14) 0.6273(10) 0.040(4) Uiso 1 1 d . . .
H12 H 0.546(2) -0.1500(12) 0.5238(8) 0.027(3) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0308(7) 0.0235(6) 0.0275(7) 0.0013(5) 0.0045(5) -0.0021(5)
C2 0.0278(7) 0.0243(6) 0.0246(6) -0.0006(5) 0.0007(5) -0.0012(5)
C3 0.0298(6) 0.0223(6) 0.0186(6) -0.0009(5) 0.0040(4) 0.0017(5)
C4 0.0256(6) 0.0281(7) 0.0295(7) 0.0019(5) 0.0025(5) -0.0015(5)
C5 0.0259(7) 0.0323(7) 0.0304(7) 0.0021(6) -0.0005(5) 0.0027(5)
C6 0.0277(6) 0.0215(6) 0.0214(6) -0.0026(5) 0.0023(5) -0.0018(5)
C7 0.0276(6) 0.0216(6) 0.0197(6) -0.0016(5) -0.0025(4) -0.0045(5)
C8 0.0280(7) 0.0264(6) 0.0247(6) -0.0021(5) 0.0009(5) -0.0015(5)
C9 0.0363(7) 0.0266(7) 0.0314(7) 0.0023(6) -0.0034(5) 0.0014(6)
C10 0.0427(8) 0.0325(7) 0.0285(7) 0.0090(6) -0.0015(6) -0.0080(6)
C11 0.0315(7) 0.0400(8) 0.0295(7) 0.0037(6) 0.0050(5) -0.0078(6)
C12 0.0274(6) 0.0301(7) 0.0259(7) 0.0012(5) 0.0008(5) -0.0010(5)
N1 0.0315(6) 0.0279(6) 0.0273(6) 0.0044(5) 0.0033(4) 0.0022(4)
N2 0.0277(6) 0.0265(6) 0.0281(6) 0.0066(5) -0.0019(4) -0.0064(5)
O1 0.0281(5) 0.0302(5) 0.0368(5) 0.0063(4) 0.0063(4) -0.0015(4)

_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
C1 N1 1.3414(16) . ?
C1 C2 1.3821(17) . ?
C1 H1 0.983(13) . ?
C2 C3 1.3905(17) . ?
C2 H2 0.971(14) . ?
C3 C4 1.3958(16) . ?
C3 N2 1.3999(16) . ?
C4 C5 1.3799(18) . ?
C4 H4 0.971(14) . ?
C5 N1 1.3407(16) . ?
C5 H5 0.969(15) . ?
C6 O1 1.2235(14) . ?
C6 N2 1.3726(16) . ?
C6 C7 1.4947(17) . ?
C7 C8 1.3924(17) . ?
C7 C12 1.3935(17) . ?
C8 C9 1.3836(18) . ?
C8 H8 0.982(13) . ?
C9 C10 1.386(2) . ?
C9 H9 0.983(14) . ?
C10 C11 1.384(2) . ?
C10 H10 0.979(17) . ?
C11 C12 1.3901(19) . ?
C11 H11 0.968(16) . ?
C12 H12 0.980(13) . ?
N2 H2N 0.895(17) . ?

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
N1 C1 C2 125.07(11) . . ?
N1 C1 H1 115.8(8) . . ?
C2 C1 H1 119.1(8) . . ?
C1 C2 C3 118.37(11) . . ?
C1 C2 H2 119.6(8) . . ?
C3 C2 H2 122.0(8) . . ?
C2 C3 C4 117.77(11) . . ?
C2 C3 N2 124.24(11) . . ?
C4 C3 N2 117.97(11) . . ?
C5 C4 C3 118.93(12) . . ?
C5 C4 H4 120.8(8) . . ?
C3 C4 H4 120.2(8) . . ?
N1 C5 C4 124.47(12) . . ?
N1 C5 H5 115.3(9) . . ?
C4 C5 H5 120.2(9) . . ?
O1 C6 N2 123.83(11) . . ?
O1 C6 C7 121.43(11) . . ?
N2 C6 C7 114.72(10) . . ?
C8 C7 C12 119.71(12) . . ?
C8 C7 C6 117.90(11) . . ?
C12 C7 C6 122.34(11) . . ?
C9 C8 C7 120.18(12) . . ?
C9 C8 H8 120.2(8) . . ?
C7 C8 H8 119.6(8) . . ?
C8 C9 C10 120.00(13) . . ?
C8 C9 H9 119.9(8) . . ?
C10 C9 H9 120.1(8) . . ?
C11 C10 C9 120.18(13) . . ?
C11 C10 H10 120.8(9) . . ?
C9 C10 H10 119.0(9) . . ?
C10 C11 C12 120.14(13) . . ?
C10 C11 H11 120.0(9) . . ?
C12 C11 H11 119.9(9) . . ?
C11 C12 C7 119.76(12) . . ?
C11 C12 H12 119.2(8) . . ?
C7 C12 H12 121.0(8) . . ?
C5 N1 C1 115.38(11) . . ?
C6 N2 C3 126.85(11) . . ?
C6 N2 H2N 114.6(11) . . ?
C3 N2 H2N 116.8(11) . . ?

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
N1 C1 C2 C3 0.07(19) . . . . ?
C1 C2 C3 C4 -0.57(17) . . . . ?
C1 C2 C3 N2 -179.02(11) . . . . ?
C2 C3 C4 C5 0.71(17) . . . . ?
N2 C3 C4 C5 179.25(11) . . . . ?
C3 C4 C5 N1 -0.4(2) . . . . ?
O1 C6 C7 C8 -30.39(17) . . . . ?
N2 C6 C7 C8 148.17(11) . . . . ?
O1 C6 C7 C12 147.13(12) . . . . ?
N2 C6 C7 C12 -34.30(16) . . . . ?
C12 C7 C8 C9 1.61(18) . . . . ?
C6 C7 C8 C9 179.20(11) . . . . ?
C7 C8 C9 C10 -1.50(19) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C12 1.3(2) . . . . ?
C10 C11 C12 C7 -1.2(2) . . . . ?
C8 C7 C12 C11 -0.26(18) . . . . ?
C6 C7 C12 C11 -177.74(11) . . . . ?
C4 C5 N1 C1 -0.14(18) . . . . ?
C2 C1 N1 C5 0.29(18) . . . . ?
O1 C6 N2 C3 -3.1(2) . . . . ?
C7 C6 N2 C3 178.41(11) . . . . ?
C2 C3 N2 C6 -16.8(2) . . . . ?
C4 C3 N2 C6 164.72(12) . . . . ?

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
N2 H2N N1 0.895(17) 2.288(18) 3.0412(15) 141.8(13) 2_645

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.039
