# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_210528a
_database_code_depnum_ccdc_archive 'CCDC 2125161'
loop_
_audit_author_name
_audit_author_address
Lijing
;Liaocheng University
China
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H17 Cl N10 O6 Zn2'
_chemical_formula_weight         707.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 1 21/c 1'

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                   10.1349(5)
_cell_length_b                   19.5541(8)
_cell_length_c                   15.0215(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.074(5)
_cell_angle_gamma                90.00
_cell_volume                     2931.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2002
_cell_measurement_theta_min      5.3800
_cell_measurement_theta_max      69.4800

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_T_max  0.5839
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10918
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         66.05
_reflns_number_total             5112
_reflns_number_gt                3126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.1241P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5112
_refine_ls_number_parameters     392
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2313
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.030
_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
N10 N 0.5637(7) 0.2497(3) 0.5937(5) 0.0547(17) Uani 1 1 d . . .
C22 C 0.7520(9) 0.3621(5) 0.3611(6) 0.062(2) Uani 1 1 d . . .
H22 H 0.7699 0.4040 0.3365 0.075 Uiso 1 1 calc R . .
C23 C 0.7862(10) 0.3026(5) 0.3224(7) 0.072(3) Uani 1 1 d . . .
H23 H 0.8237 0.3057 0.2703 0.087 Uiso 1 1 calc R . .
N9 N 0.7687(9) 0.2414(4) 0.3547(6) 0.079(3) Uani 1 1 d . . .
C24 C 0.7133(10) 0.2400(4) 0.4290(7) 0.070(3) Uani 1 1 d . . .
H24 H 0.7018 0.1981 0.4558 0.084 Uiso 1 1 calc R . .
N8 N 0.6933(6) 0.3601(3) 0.4341(4) 0.0487(16) Uani 1 1 d . . .
C21 C 0.6727(8) 0.2985(4) 0.4673(6) 0.0498(19) Uani 1 1 d . . .
C20 C 0.5987(8) 0.3006(4) 0.5436(5) 0.0448(18) Uani 1 1 d . . .
N7 N 0.5541(6) 0.3610(3) 0.5632(4) 0.0409(14) Uani 1 1 d . . .
Zn1 Zn 0.37941(11) 0.55233(5) 0.48626(7) 0.0463(3) Uani 1 1 d . . .
Zn2 Zn 0.38862(10) 0.43705(5) 0.65389(6) 0.0418(3) Uani 1 1 d . . .
O3 O 0.4960(5) 0.5026(2) 0.5922(4) 0.0410(12) Uani 1 1 d U . .
N6 N 0.4859(6) 0.3498(3) 0.6338(4) 0.0436(14) Uani 1 1 d . . .
N1 N 0.2284(6) 0.4363(3) 0.5561(4) 0.0425(14) Uani 1 1 d . . .
C7 C 0.1259(8) 0.3945(4) 0.5215(5) 0.0463(18) Uani 1 1 d . . .
N5 N 0.1977(7) 0.5629(3) 0.3426(5) 0.0539(17) Uani 1 1 d . . .
C9 C 0.1115(8) 0.5109(4) 0.3412(5) 0.0460(18) Uani 1 1 d . . .
N2 N 0.2304(6) 0.4856(3) 0.4898(4) 0.0443(15) Uani 1 1 d . . .
C8 C 0.1310(8) 0.4699(4) 0.4230(5) 0.0447(18) Uani 1 1 d . . .
N3 N 0.0623(6) 0.4135(3) 0.4382(4) 0.0477(15) Uani 1 1 d . . .
C18 C 0.4354(8) 0.2481(4) 0.7219(6) 0.052(2) Uani 1 1 d . . .
C6 C 0.0941(8) 0.3325(4) 0.5682(5) 0.0465(18) Uani 1 1 d . . .
C16 C 0.3534(9) 0.1453(5) 0.7784(7) 0.063(2) Uani 1 1 d . . .
C19 C 0.4934(8) 0.2825(4) 0.6498(6) 0.0497(19) Uani 1 1 d . . .
C5 C 0.0983(9) 0.3312(5) 0.6596(6) 0.061(2) Uani 1 1 d . . .
H5 H 0.1209 0.3704 0.6938 0.073 Uiso 1 1 calc R . .
C4 C 0.0681(10) 0.2700(5) 0.7019(6) 0.067(3) Uani 1 1 d . . .
H4 H 0.0696 0.2690 0.7639 0.080 Uiso 1 1 calc R . .
C17 C 0.4051(8) 0.1788(4) 0.7102(6) 0.060(2) Uani 1 1 d . . .
H17 H 0.4191 0.1556 0.6586 0.072 Uiso 1 1 calc R . .
C12 C 0.1864(10) 0.5990(5) 0.2677(6) 0.066(2) Uani 1 1 d . . .
H12 H 0.2442 0.6357 0.2660 0.080 Uiso 1 1 calc R . .
N4 N 0.0065(8) 0.5338(4) 0.1890(5) 0.070(2) Uani 1 1 d . . .
C10 C 0.0182(9) 0.4958(5) 0.2665(6) 0.061(2) Uani 1 1 d . . .
H10 H -0.0387 0.4588 0.2684 0.073 Uiso 1 1 calc R . .
C15 C 0.3322(9) 0.1786(5) 0.8524(7) 0.070(3) Uani 1 1 d . . .
H15 H 0.2983 0.1550 0.8972 0.084 Uiso 1 1 calc R . .
C14 C 0.3603(10) 0.2485(6) 0.8633(7) 0.074(3) Uani 1 1 d . . .
H14 H 0.3436 0.2717 0.9142 0.089 Uiso 1 1 calc R . .
C13 C 0.4129(9) 0.2821(5) 0.7974(6) 0.063(2) Uani 1 1 d . . .
H13 H 0.4335 0.3284 0.8041 0.076 Uiso 1 1 calc R . .
C11 C 0.0952(10) 0.5853(5) 0.1937(7) 0.072(3) Uani 1 1 d . . .
H11 H 0.0933 0.6129 0.1430 0.087 Uiso 1 1 calc R . .
C1 C 0.0607(11) 0.2730(5) 0.5178(6) 0.072(3) Uani 1 1 d . . .
H1 H 0.0559 0.2736 0.4554 0.087 Uiso 1 1 calc R . .
C3 C 0.0368(9) 0.2123(5) 0.6515(7) 0.063(2) Uani 1 1 d . . .
H3 H 0.0165 0.1721 0.6793 0.076 Uiso 1 1 calc R . .
O1 O 0.0117(9) 0.1565(4) 0.5060(6) 0.110(3) Uani 1 1 d U . .
H1A H -0.0003 0.1232 0.5367 0.164 Uiso 1 1 calc R . .
C2 C 0.0350(11) 0.2133(5) 0.5606(7) 0.073(3) Uani 1 1 d . . .
O1W O 0.8706(12) 0.0495(5) 0.5517(8) 0.165(5) Uani 1 1 d . . .
H1WD H 0.8030 0.0681 0.5682 0.198 Uiso 1 1 d R . .
H1WA H 0.9148 0.0270 0.5954 0.198 Uiso 1 1 d R . .
O2W O 0.3280(14) 0.0263(6) 0.6029(9) 0.187(5) Uani 1 1 d . . .
H2WC H 0.2608 0.0075 0.5703 0.224 Uiso 1 1 d R . .
H2WB H 0.3941 -0.0011 0.6126 0.224 Uiso 1 1 d R . .
O3W O 0.655(2) 0.1144(11) 0.5966(15) 0.325(11) Uani 1 1 d U . .
H3WC H 0.6409 0.1569 0.5874 0.390 Uiso 1 1 d R . .
H3WB H 0.6628 0.1052 0.6526 0.390 Uiso 1 1 d R . .
O2 O 0.3247(7) 0.0769(3) 0.7724(5) 0.081(2) Uani 1 1 d . . .
H2A H 0.3413 0.0619 0.7246 0.122 Uiso 1 1 calc R . .
Cl1 Cl 0.3600(3) 0.47278(13) 0.78721(15) 0.0753(7) Uani 1 1 d . . .
H3A H 0.550(7) 0.526(4) 0.626(5) 0.030(19) 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
N10 C20 1.332(9) . ?
N10 C19 1.356(10) . ?
C22 N8 1.336(10) . ?
C22 C23 1.372(12) . ?
C22 H22 0.9300 . ?
C23 N9 1.315(12) . ?
C23 H23 0.9300 . ?
N9 C24 1.334(11) . ?
C24 C21 1.375(11) . ?
C24 H24 0.9300 . ?
N8 C21 1.334(10) . ?
N8 Zn1 2.284(6) 3_666 ?
C21 C20 1.475(10) . ?
C20 N7 1.317(9) . ?
N7 N6 1.380(8) . ?
N7 Zn1 2.014(6) 3_666 ?
Zn1 N2 2.003(6) . ?
Zn1 N7 2.014(6) 3_666 ?
Zn1 O3 2.052(5) . ?
Zn1 O3 2.158(5) 3_666 ?
Zn1 N8 2.284(6) 3_666 ?
Zn1 Zn1 3.159(2) 3_666 ?
Zn2 N1 1.990(6) . ?
Zn2 O3 2.010(5) . ?
Zn2 N6 2.020(6) . ?
Zn2 Cl1 2.188(2) . ?
O3 Zn1 2.158(5) 3_666 ?
O3 H3A 0.82(7) . ?
N6 C19 1.337(9) . ?
N1 C7 1.353(9) . ?
N1 N2 1.389(8) . ?
C7 N3 1.355(9) . ?
C7 C6 1.465(10) . ?
N5 C12 1.316(10) . ?
N5 C9 1.338(10) . ?
C9 C10 1.367(11) . ?
C9 C8 1.451(11) . ?
N2 C8 1.328(10) . ?
C8 N3 1.345(9) . ?
C18 C13 1.367(12) . ?
C18 C17 1.394(12) . ?
C18 C19 1.482(11) . ?
C6 C5 1.367(11) . ?
C6 C1 1.397(12) . ?
C16 C15 1.338(13) . ?
C16 O2 1.368(11) . ?
C16 C17 1.394(11) . ?
C5 C4 1.413(12) . ?
C5 H5 0.9300 . ?
C4 C3 1.365(13) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C12 C11 1.343(13) . ?
C12 H12 0.9300 . ?
N4 C11 1.344(12) . ?
N4 C10 1.368(11) . ?
C10 H10 0.9300 . ?
C15 C14 1.399(14) . ?
C15 H15 0.9300 . ?
C14 C13 1.371(12) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C1 C2 1.379(12) . ?
C1 H1 0.9300 . ?
C3 C2 1.362(13) . ?
C3 H3 0.9300 . ?
O1 C2 1.377(11) . ?
O1 H1A 0.8200 . ?
O1W H1WD 0.8498 . ?
O1W H1WA 0.8501 . ?
O2W H2WC 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WC 0.8500 . ?
O3W H3WB 0.8500 . ?
O2 H2A 0.8200 . ?

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
C20 N10 C19 102.7(6) . . ?
N8 C22 C23 120.3(8) . . ?
N8 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N9 C23 C22 123.7(8) . . ?
N9 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C23 N9 C24 115.5(8) . . ?
N9 C24 C21 122.4(8) . . ?
N9 C24 H24 118.8 . . ?
C21 C24 H24 118.8 . . ?
C21 N8 C22 117.1(7) . . ?
C21 N8 Zn1 113.2(5) . 3_666 ?
C22 N8 Zn1 129.7(5) . 3_666 ?
N8 C21 C24 121.0(7) . . ?
N8 C21 C20 113.6(7) . . ?
C24 C21 C20 125.3(8) . . ?
N7 C20 N10 114.0(7) . . ?
N7 C20 C21 116.1(6) . . ?
N10 C20 C21 129.8(7) . . ?
C20 N7 N6 105.5(6) . . ?
C20 N7 Zn1 121.5(5) . 3_666 ?
N6 N7 Zn1 131.4(4) . 3_666 ?
N2 Zn1 N7 149.4(3) . 3_666 ?
N2 Zn1 O3 90.3(2) . . ?
N7 Zn1 O3 120.0(2) 3_666 . ?
N2 Zn1 O3 101.9(2) . 3_666 ?
N7 Zn1 O3 87.3(2) 3_666 3_666 ?
O3 Zn1 O3 82.8(2) . 3_666 ?
N2 Zn1 N8 99.2(2) . 3_666 ?
N7 Zn1 N8 73.8(2) 3_666 3_666 ?
O3 Zn1 N8 98.3(2) . 3_666 ?
O3 Zn1 N8 158.8(2) 3_666 3_666 ?
N2 Zn1 Zn1 98.31(19) . 3_666 ?
N7 Zn1 Zn1 106.99(18) 3_666 3_666 ?
O3 Zn1 Zn1 42.68(14) . 3_666 ?
O3 Zn1 Zn1 40.13(14) 3_666 3_666 ?
N8 Zn1 Zn1 136.92(18) 3_666 3_666 ?
N1 Zn2 O3 95.8(2) . . ?
N1 Zn2 N6 103.9(2) . . ?
O3 Zn2 N6 98.8(2) . . ?
N1 Zn2 Cl1 117.15(19) . . ?
O3 Zn2 Cl1 112.80(17) . . ?
N6 Zn2 Cl1 123.58(19) . . ?
Zn2 O3 Zn1 112.0(2) . . ?
Zn2 O3 Zn1 110.5(2) . 3_666 ?
Zn1 O3 Zn1 97.2(2) . 3_666 ?
Zn2 O3 H3A 115(5) . . ?
Zn1 O3 H3A 117(5) . . ?
Zn1 O3 H3A 104(5) 3_666 . ?
C19 N6 N7 105.9(6) . . ?
C19 N6 Zn2 144.9(5) . . ?
N7 N6 Zn2 107.7(4) . . ?
C7 N1 N2 104.5(6) . . ?
C7 N1 Zn2 139.5(5) . . ?
N2 N1 Zn2 114.3(4) . . ?
N1 C7 N3 113.5(7) . . ?
N1 C7 C6 122.3(7) . . ?
N3 C7 C6 124.1(7) . . ?
C12 N5 C9 115.8(8) . . ?
N5 C9 C10 122.1(8) . . ?
N5 C9 C8 114.5(7) . . ?
C10 C9 C8 123.3(7) . . ?
C8 N2 N1 106.1(6) . . ?
C8 N2 Zn1 127.3(5) . . ?
N1 N2 Zn1 125.2(5) . . ?
N2 C8 N3 114.1(7) . . ?
N2 C8 C9 119.0(7) . . ?
N3 C8 C9 126.8(7) . . ?
C8 N3 C7 101.8(6) . . ?
C13 C18 C17 120.9(8) . . ?
C13 C18 C19 122.0(8) . . ?
C17 C18 C19 117.1(8) . . ?
C5 C6 C1 119.4(8) . . ?
C5 C6 C7 121.7(8) . . ?
C1 C6 C7 118.8(7) . . ?
C15 C16 O2 117.9(9) . . ?
C15 C16 C17 121.1(9) . . ?
O2 C16 C17 120.9(9) . . ?
N6 C19 N10 111.9(7) . . ?
N6 C19 C18 124.2(7) . . ?
N10 C19 C18 123.9(7) . . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C18 C17 C16 117.8(9) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
N5 C12 C11 123.1(9) . . ?
N5 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C11 N4 C10 113.8(8) . . ?
C9 C10 N4 121.8(8) . . ?
C9 C10 H10 119.1 . . ?
N4 C10 H10 119.1 . . ?
C16 C15 C14 120.9(9) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C13 C14 C15 118.7(10) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C18 C13 C14 120.5(9) . . ?
C18 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C11 N4 123.3(9) . . ?
C12 C11 H11 118.3 . . ?
N4 C11 H11 118.3 . . ?
C2 C1 C6 119.9(9) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2 O1 H1A 109.5 . . ?
C3 C2 O1 123.7(9) . . ?
C3 C2 C1 120.7(9) . . ?
O1 C2 C1 115.6(9) . . ?
H1WD O1W H1WA 109.8 . . ?
H2WC O2W H2WB 110.7 . . ?
H3WC O3W H3WB 110.7 . . ?
C16 O2 H2A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.109
