# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123456_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2225757'
loop_
_audit_author_name
_audit_author_address
'cai tiddychen'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H3 N4 O Zn'
_chemical_formula_sum            'C5 H3 N4 O Zn'
_chemical_formula_weight         200.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn CHON'
_chemical_oxdiff_usercomment     CdFDAP20200928-903d
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.6930(4)
_cell_length_b                   10.4834(3)
_cell_length_c                   6.5421(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.143(4)
_cell_angle_gamma                90
_cell_volume                     641.70(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    299.35(10)
_cell_measurement_theta_max      72.4490
_cell_measurement_theta_min      4.7480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             396
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.293
_diffrn_reflns_theta_min         4.726
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.35(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  72.00   0.50    0.40    --   36.24  61.00  28.00   50
  2  ω     97.00 175.00   0.50    1.20    --  109.32  45.00 150.00  156
  3  ω     47.00 119.00   0.50    0.40    --   36.24 178.00 -90.00  144
  4  ω    130.00 155.00   0.50    1.20    --  109.32  61.00  28.00   50
  5  ω     43.00  73.00   0.50    1.20    --  109.32 -61.00-150.00   60
  6  ω     41.00  67.00   0.50    1.20    --  109.32 -61.00-109.00   52
  7  ω     75.00 112.00   0.50    1.20    --  109.32-111.00-120.00   74
  8  ω     35.00  60.00   0.50    1.20    --  109.32 -61.00 -60.00   50
  9  ω     34.00  69.00   0.50    1.20    --  109.32 -61.00  90.00   70
 10  ω    -44.00  28.00   0.50    0.40    --  -36.24  61.00  28.00  144
 11  ω    -65.00 -28.00   0.50    1.20    -- -104.00  61.00  90.00   74
 12  ω    -63.00 -37.00   0.50    1.20    -- -104.00  61.00  28.00   52
 13  ω    -49.00 -24.00   0.50    1.20    -- -104.00  45.00 -30.00   50
 14  ω    -69.00 -28.00   0.50    1.20    -- -104.00  61.00-120.00   82
 15  ω    -69.00 -44.00   0.50    1.20    -- -104.00  61.00-180.00   50
 16  ω    -49.00 -23.00   0.50    1.20    -- -104.00  45.00-180.00   52
 17  ω    -49.00 -24.00   0.50    1.20    -- -104.00  45.00-150.00   50
 18  ω    -49.00 -24.00   0.50    1.20    -- -104.00  45.00-120.00   50
 19  ω    -49.00 -24.00   0.50    1.20    -- -104.00  45.00 -60.00   50
 20  ω    -49.00 -24.00   0.50    1.20    -- -104.00  45.00   0.00   50
 21  ω     -7.00  45.00   0.50    0.40    --  -36.24  19.00   0.00  104
 22  ω   -112.00 -12.00   0.50    0.40    --  -36.24 -61.00-109.00  200
 23  ω   -173.00 -78.00   0.50    1.20    -- -104.00 -61.00-109.00  190
 24  ω   -104.00 -78.00   0.50    1.20    -- -104.00 -61.00 -30.00   52
 25  ω   -164.00-110.00   0.50    1.20    -- -104.00 -61.00 -30.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1133320000
_diffrn_orient_matrix_UB_12      -0.0802256000
_diffrn_orient_matrix_UB_13      -0.1562615000
_diffrn_orient_matrix_UB_21      -0.1191643000
_diffrn_orient_matrix_UB_22      0.0692701000
_diffrn_orient_matrix_UB_23      0.0726090000
_diffrn_orient_matrix_UB_31      -0.0083206000
_diffrn_orient_matrix_UB_32      0.1017957000
_diffrn_orient_matrix_UB_33      -0.1726746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2112
_reflns_number_total             2306
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.0151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5331(15)
 0.4669(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66247(3) 0.21457(3) 0.81044(5) 0.02003(18) Uani 1 1 d . . . . .
O1 O 0.7653(2) 0.2551(2) 0.6025(3) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.4928(2) 0.3328(2) 0.7580(4) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.3862(3) 0.5270(2) 0.7289(4) 0.0237(5) Uani 1 1 d . . . . .
N4 N 0.2811(3) 0.2033(2) 0.7309(4) 0.0279(6) Uani 1 1 d . . . . .
N3 N 0.0664(3) 0.3274(3) 0.6916(5) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.2835(3) 0.4343(3) 0.7214(4) 0.0232(6) Uani 1 1 d . . . . .
C1 C 0.5061(3) 0.4614(2) 0.7503(4) 0.0226(6) Uani 1 1 d . . . . .
H1 H 0.5934 0.5009 0.7594 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3509(3) 0.3149(3) 0.7381(4) 0.0216(5) Uani 1 1 d . . . . .
C3 C 0.1385(3) 0.4370(3) 0.7008(5) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.0910 0.5145 0.6934 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1412(4) 0.2187(3) 0.7058(6) 0.0325(7) Uani 1 1 d . . . . .
H4 H 0.0882 0.1439 0.6968 0.039 Uiso 1 1 calc R U . . .

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
Zn1 0.0186(3) 0.0172(2) 0.0248(3) 0.00012(12) 0.00646(17) 0.00042(12)
O1 0.0196(10) 0.0402(11) 0.0241(10) 0.0046(9) 0.0050(8) -0.0047(9)
N1 0.0181(10) 0.0205(11) 0.0299(11) 0.0007(10) 0.0065(8) 0.0014(9)
N2 0.0237(12) 0.0175(11) 0.0302(12) 0.0002(9) 0.0079(9) 0.0005(9)
N4 0.0258(13) 0.0211(12) 0.0368(14) 0.0006(10) 0.0081(10) -0.0019(9)
N3 0.0217(12) 0.0418(15) 0.0424(15) 0.0021(13) 0.0083(10) -0.0013(11)
C2 0.0229(13) 0.0209(13) 0.0262(13) 0.0017(10) 0.0072(10) 0.0024(11)
C1 0.0209(13) 0.0195(13) 0.0277(14) 0.0006(11) 0.0072(10) -0.0003(11)
C5 0.0206(13) 0.0206(12) 0.0236(12) 0.0003(11) 0.0057(9) 0.0007(10)
C3 0.0219(14) 0.0312(15) 0.0369(15) -0.0003(13) 0.0082(11) 0.0042(12)
C4 0.0280(16) 0.0322(16) 0.0382(18) 0.0015(13) 0.0103(13) -0.0083(12)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.932(2) . ?
Zn1 O1 1.937(2) 4_566 ?
Zn1 N1 2.016(2) . ?
Zn1 N2 2.023(2) 2_646 ?
O1 Zn1 1.937(2) 4_565 ?
N1 C1 1.356(3) . ?
N1 C5 1.360(4) . ?
N2 Zn1 2.023(2) 2_656 ?
N2 C2 1.382(4) . ?
N2 C1 1.326(3) . ?
N4 C5 1.346(4) . ?
N4 C4 1.333(4) . ?
N3 C3 1.337(4) . ?
N3 C4 1.341(5) . ?
C2 C5 1.403(4) . ?
C2 C3 1.376(4) . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

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
O1 Zn1 O1 115.53(10) . 4_566 ?
O1 Zn1 N1 107.03(10) . . ?
O1 Zn1 N1 104.71(9) 4_566 . ?
O1 Zn1 N2 105.65(10) . 2_646 ?
O1 Zn1 N2 109.16(10) 4_566 2_646 ?
N1 Zn1 N2 115.07(10) . 2_646 ?
Zn1 O1 Zn1 120.22(11) . 4_565 ?
C1 N1 Zn1 122.46(18) . . ?
C1 N1 C5 103.7(2) . . ?
C5 N1 Zn1 133.7(2) . . ?
C2 N2 Zn1 122.47(19) . 2_656 ?
C1 N2 Zn1 133.32(19) . 2_656 ?
C1 N2 C2 104.0(2) . . ?
C4 N4 C5 112.7(3) . . ?
C3 N3 C4 117.4(3) . . ?
N2 C2 C5 107.9(2) . . ?
C3 C2 N2 134.2(3) . . ?
C3 C2 C5 117.9(3) . . ?
N1 C1 H1 122.3 . . ?
N2 C1 N1 115.5(2) . . ?
N2 C1 H1 122.3 . . ?
N1 C5 C2 108.9(3) . . ?
N4 C5 N1 127.6(3) . . ?
N4 C5 C2 123.6(2) . . ?
N3 C3 C2 119.7(3) . . ?
N3 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N4 C4 N3 128.7(3) . . ?
N4 C4 H4 115.7 . . ?
N3 C4 H4 115.7 . . ?

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
Zn1 N1 C1 N2 -175.57(17) . . . . ?
Zn1 N1 C5 N4 -6.5(5) . . . . ?
Zn1 N1 C5 C2 174.7(2) . . . . ?
Zn1 N2 C2 C5 175.54(18) 2_656 . . . ?
Zn1 N2 C2 C3 -4.1(4) 2_656 . . . ?
Zn1 N2 C1 N1 -175.28(19) 2_656 . . . ?
N2 C2 C5 N1 0.6(3) . . . . ?
N2 C2 C5 N4 -178.3(3) . . . . ?
N2 C2 C3 N3 177.7(3) . . . . ?
C2 N2 C1 N1 -0.1(3) . . . . ?
C1 N1 C5 N4 178.2(3) . . . . ?
C1 N1 C5 C2 -0.6(3) . . . . ?
C1 N2 C2 C5 -0.3(3) . . . . ?
C1 N2 C2 C3 -179.9(3) . . . . ?
C5 N1 C1 N2 0.5(3) . . . . ?
C5 N4 C4 N3 -1.3(5) . . . . ?
C5 C2 C3 N3 -1.8(4) . . . . ?
C3 N3 C4 N4 0.9(5) . . . . ?
C3 C2 C5 N1 -179.7(3) . . . . ?
C3 C2 C5 N4 1.4(4) . . . . ?
C4 N4 C5 N1 -178.6(3) . . . . ?
C4 N4 C5 C2 0.1(4) . . . . ?
C4 N3 C3 C2 0.8(5) . . . . ?

_shelx_res_file                  
;
    123456_twin1_hklf4.res created by SHELXL-2014/7

TITL 123456_twin1_hklf4_a.res in P2(1)/c
REM Old TITL 123456_twin1_hklf4 in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.064, Rweak 0.005, Alpha 0.093, Orientation as input
REM Formula found by SHELXT: C7 N3 Zn
CELL 1.54184 9.693 10.4834 6.5421 90 105.143 90
ZERR 4 0.0004 0.0003 0.0002 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Zn
UNIT 20 12 16 4 4

L.S. 5 0 0
PLAN  1
TEMP 26
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
OMIT 1 0 0
REM <olex2.extras>
REM <HklSrc "%.\\123456_twin1_hklf5.hkl">
REM </olex2.extras>

WGHT    0.064500    0.015100
BASF   0.46690
FVAR       5.15986
ZN1   5    0.662469    0.214572    0.810442    11.00000    0.01858    0.01716 =
         0.02479    0.00012    0.00646    0.00042
O1    4    0.765340    0.255076    0.602486    11.00000    0.01961    0.04018 =
         0.02406    0.00455    0.00497   -0.00474
N1    3    0.492818    0.332843    0.757956    11.00000    0.01809    0.02048 =
         0.02995    0.00073    0.00648    0.00144
N2    3    0.386155    0.526956    0.728940    11.00000    0.02374    0.01755 =
         0.03024    0.00021    0.00792    0.00048
N4    3    0.281124    0.203349    0.730875    11.00000    0.02583    0.02110 =
         0.03679    0.00061    0.00809   -0.00188
N3    3    0.066430    0.327450    0.691643    11.00000    0.02169    0.04178 =
         0.04240    0.00212    0.00832   -0.00131
C2    1    0.283461    0.434322    0.721350    11.00000    0.02294    0.02094 =
         0.02619    0.00168    0.00723    0.00241
C1    1    0.506062    0.461373    0.750279    11.00000    0.02094    0.01950 =
         0.02775    0.00057    0.00716   -0.00030
AFIX  43
H1    2    0.593364    0.500885    0.759368    11.00000   -1.20000
AFIX   0
C5    1    0.350927    0.314938    0.738139    11.00000    0.02058    0.02060 =
         0.02363    0.00029    0.00568    0.00066
C3    1    0.138533    0.436958    0.700831    11.00000    0.02195    0.03117 =
         0.03687   -0.00034    0.00825    0.00421
AFIX  43
H3    2    0.090954    0.514544    0.693387    11.00000   -1.20000
AFIX   0
C4    1    0.141157    0.218665    0.705760    11.00000    0.02798    0.03219 =
         0.03816    0.00148    0.01033   -0.00829
AFIX  43
H4    2    0.088243    0.143916    0.696833    11.00000   -1.20000
AFIX   0
HKLF 5

REM  123456_twin1_hklf4_a.res in P2(1)/c
REM R1 =  0.0299 for    2112 Fo > 4sig(Fo)  and  0.0324 for all    2306 data
REM    101 parameters refined using      0 restraints

END

WGHT      0.0641      0.0265

REM Highest difference peak  0.772,  deepest hole -0.378,  1-sigma level  0.082
Q1    1   0.8506  0.2807  0.6430  11.00000  0.05    0.77
;
_shelx_res_checksum              73271
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5331(15) 2387 622 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4669(15) 2384 622 nmt -1.0003 0.0001 -0.7736 0.0002 -1.0000 0.0006 0.0002
-0.0000 1.0003

_twin_special_details            
;
Component 2 rotated by 179.9895° 
 around [-0.36 -0.00 0.93] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
