# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_40_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1973421'
loop_
_audit_author_name
_audit_author_address
'Jun Yoshida'
;Kitasato University
Japan
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H23 O6 Ru, 2(C H Cl3)'
_chemical_formula_sum            'C39 H25 Cl6 O6 Ru'
_chemical_formula_weight         903.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H23O6Cl3Ru
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'
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'
Ru Ru 0.0552 3.2960 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5500(4)
_cell_length_b                   10.6232(2)
_cell_length_c                   14.7279(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.420(2)
_cell_angle_gamma                90
_cell_volume                     3816.94(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173
_cell_measurement_theta_max      77.2390
_cell_measurement_theta_min      3.6710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.285
_diffrn_reflns_theta_min         3.624
_diffrn_ambient_temperature      173
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00   2.00   0.50    0.82    --  -47.94 109.00  46.00  176
  2  ω    -71.00 -13.00   0.50    3.26    --  -86.25  37.00  30.00  116
  3  ω    -85.00 -13.00   0.50    3.26    --  -86.25 109.00  46.00  144
  4  ω    -71.00 -13.00   0.50    3.26    --  -86.25  37.00-120.00  116
  5  ω    -60.00  25.00   0.50    0.82    --  -47.94  37.00-180.00  170
  6  ω     19.00  87.00   0.50    0.82    --   47.94-109.00 -49.00  136
  7  ω     35.00 111.00   0.50    3.26    --  107.75-109.00 -49.00  152
  8  ω     35.00  71.00   0.50    3.26    --  107.75 -37.00 -30.00   72
  9  ω     35.00  60.00   0.50    3.26    --  107.75 -37.00  30.00   50
 10  ω     36.00  74.00   0.50    3.26    --  107.75 -57.00  90.00   76
 11  ω     35.00 131.00   0.50    3.26    --  107.75 -77.00 150.00  192
 12  ω     83.00 116.00   0.50    3.26    --  107.75-125.00 120.00   66
 13  ω     35.00  68.00   0.50    3.26    --  107.75 -37.00 150.00   66
 14  ω     36.00  70.00   0.50    3.26    --  107.75 -37.00  90.00   68
 15  ω     38.00  67.00   0.50    3.26    --  107.75 -37.00  60.00   58
 16  ω     35.00 107.00   0.50    3.26    --  107.75 -99.00   0.00  144
 17  ω     36.00  77.00   0.50    3.26    --  107.75-125.00 120.00   82
 18  ω    141.00 166.00   0.50    3.26    --  107.75  19.00 -30.00   50
 19  ω    101.00 178.00   0.50    3.26    --  107.75 109.00  46.00  154
 20  ω    106.00 132.00   0.50    3.26    --  107.75  19.00 -30.00   52
 21  ω     36.00  71.00   0.50    3.26    --  107.75 -37.00-180.00   70
 22  ω   -120.00 -70.00   0.50    0.82    --  -47.94-125.00-180.00  100
 23  ω   -159.00 -79.00   0.50    3.26    --  -86.25-109.00 -49.00  160
 24  ω   -120.00 -70.00   0.50    0.82    --  -47.94-125.00   0.00  100
 25  ω   -120.00 -70.00   0.50    0.82    --  -47.94-125.00  90.00  100
 26  ω   -120.00 -70.00   0.50    0.82    --  -47.94-125.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005024000
_diffrn_orient_matrix_UB_12      0.1413271000
_diffrn_orient_matrix_UB_13      0.0232810000
_diffrn_orient_matrix_UB_21      -0.0628119000
_diffrn_orient_matrix_UB_22      -0.0045495000
_diffrn_orient_matrix_UB_23      -0.0012860000
_diffrn_orient_matrix_UB_31      0.0065553000
_diffrn_orient_matrix_UB_32      -0.0321513000
_diffrn_orient_matrix_UB_33      0.1026546000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              PhotonJet-S
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3618
_reflns_number_total             3930
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.035
_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)+(0.1503P)²+11.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_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
Ru01 Ru 0.500000 0.56443(5) 0.250000 0.0478(2) Uani 1 2 d S T P . .
Cl02 Cl 0.35298(12) 0.8796(3) 0.06385(18) 0.1259(10) Uani 1 1 d . . . . .
Cl03 Cl 0.38810(16) 0.6743(2) -0.04291(19) 0.1409(12) Uani 1 1 d . . . . .
Cl04 Cl 0.46009(14) 0.8755(3) 0.0077(3) 0.1393(11) Uani 1 1 d . . . . .
O005 O 0.49180(16) 0.5761(3) 0.3836(2) 0.0528(8) Uani 1 1 d . . . . .
O006 O 0.44019(15) 0.7003(4) 0.2490(2) 0.0555(8) Uani 1 1 d . . . . .
O007 O 0.44691(16) 0.4180(4) 0.2391(3) 0.0566(9) Uani 1 1 d . . . . .
C008 C 0.4483(2) 0.6385(5) 0.4022(3) 0.0500(10) Uani 1 1 d . . . . .
C009 C 0.4198(2) 0.7100(5) 0.3263(3) 0.0523(11) Uani 1 1 d . . . . .
C00A C 0.3916(2) 0.6859(6) 0.5299(4) 0.0588(12) Uani 1 1 d . . . . .
H00A H 0.389370 0.662844 0.591715 0.071 Uiso 1 1 calc R . . . .
C00B C 0.4335(2) 0.6300(5) 0.4906(4) 0.0565(12) Uani 1 1 d . . . . .
H00B H 0.456315 0.576654 0.530302 0.068 Uiso 1 1 calc R . . . .
C00C C 0.3155(2) 0.8163(6) 0.5565(5) 0.0660(14) Uani 1 1 d . . . . .
C00D C 0.2896(2) 0.8541(6) 0.6162(5) 0.0677(14) Uani 1 1 d . . . . .
C00E C 0.3754(2) 0.7897(5) 0.3320(4) 0.0608(13) Uani 1 1 d . . . . .
H00E H 0.362896 0.831594 0.276498 0.073 Uiso 1 1 calc R . . . .
C00F C 0.3459(2) 0.8190(6) 0.4048(4) 0.0655(14) Uani 1 1 d . . . . .
H00F H 0.317926 0.880295 0.392159 0.079 Uiso 1 1 calc R . . . .
C00G C 0.3515(2) 0.7712(5) 0.4937(4) 0.0594(12) Uani 1 1 d . . . . .
C00H C 0.500000 0.0182(11) 0.250000 0.094(3) Uani 1 2 d S T P . .
H00H H 0.499999 -0.071194 0.250002 0.113 Uiso 1 2 calc RS T P . .
C00I C 0.4492(4) 0.0758(6) 0.2424(6) 0.083(2) Uani 1 1 d . . . . .
H00I H 0.418621 0.020455 0.238233 0.099 Uiso 1 1 calc R . . . .
C00J C 0.2141(3) 0.9755(8) 0.6681(6) 0.0831(19) Uani 1 1 d . . . . .
H00J H 0.205144 1.006389 0.607734 0.100 Uiso 1 1 calc R . . . .
C00K C 0.4703(2) 0.3098(6) 0.2450(4) 0.0574(12) Uani 1 1 d . . . . .
C00L C 0.4080(4) 0.7838(7) 0.0411(5) 0.082(2) Uani 1 1 d . . . . .
H00L H 0.421998 0.738053 0.098365 0.098 Uiso 1 1 calc R . . . .
C00M C 0.4367(3) 0.2028(6) 0.2402(5) 0.0702(15) Uani 1 1 d . . . . .
H00M H 0.398586 0.220720 0.234223 0.084 Uiso 1 1 calc R . . . .
C00N C 0.2583(2) 0.8952(6) 0.6872(5) 0.0685(15) Uani 1 1 d . . . . .
C00O C 0.1829(3) 1.0110(8) 0.7362(7) 0.090(2) Uani 1 1 d . . . . .
H00O H 0.152111 1.064471 0.722147 0.108 Uiso 1 1 calc R . . . .
C00P C 0.1963(4) 0.9695(10) 0.8242(8) 0.107(3) Uani 1 1 d . . . . .
H00P H 0.175304 0.996384 0.871017 0.129 Uiso 1 1 calc R . . . .
C00Q C 0.2707(3) 0.8511(9) 0.7771(6) 0.092(2) Uani 1 1 d . . . . .
H00Q H 0.300565 0.794799 0.790913 0.110 Uiso 1 1 calc R . . . .
C00R C 0.2404(4) 0.8884(11) 0.8453(7) 0.106(3) Uani 1 1 d . . . . .
H00R H 0.249361 0.859066 0.906036 0.127 Uiso 1 1 calc R . . . .


_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
Ru01 O005 2.004(3) . ?
Ru01 O005 2.004(3) 2_655 ?
Ru01 O006 2.058(4) . ?
Ru01 O006 2.058(4) 2_655 ?
Ru01 O007 2.024(4) 2_655 ?
Ru01 O007 2.024(4) . ?
Cl02 C00L 1.754(8) . ?
Cl03 C00L 1.728(8) . ?
Cl04 C00L 1.723(9) . ?
O005 C008 1.312(6) . ?
O006 C009 1.297(6) . ?
O007 C00K 1.283(7) . ?
C008 C009 1.462(7) . ?
C008 C00B 1.393(7) . ?
C009 C00E 1.392(7) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.371(8) . ?
C00A C00G 1.399(8) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.211(9) . ?
C00C C00G 1.430(8) . ?
C00D C00N 1.434(9) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.395(8) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.396(9) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.382(11) 2_655 ?
C00H C00I 1.382(11) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.384(10) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.384(10) . ?
C00J C00O 1.380(11) . ?
C00K C00K 1.451(11) 2_655 ?
C00K C00M 1.400(8) . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.406(11) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.374(14) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.391(14) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.374(11) . ?
C00R H00R 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
O005 Ru01 O005 172.9(2) . 2_655 ?
O005 Ru01 O006 95.73(15) 2_655 . ?
O005 Ru01 O006 79.26(14) 2_655 2_655 ?
O005 Ru01 O006 79.26(14) . . ?
O005 Ru01 O006 95.73(15) . 2_655 ?
O005 Ru01 O007 89.47(16) . . ?
O005 Ru01 O007 89.47(16) 2_655 2_655 ?
O005 Ru01 O007 95.97(15) . 2_655 ?
O005 Ru01 O007 95.97(15) 2_655 . ?
O006 Ru01 O006 90.9(2) 2_655 . ?
O007 Ru01 O006 94.91(16) 2_655 2_655 ?
O007 Ru01 O006 94.91(16) . . ?
O007 Ru01 O006 172.83(15) 2_655 . ?
O007 Ru01 O006 172.83(15) . 2_655 ?
O007 Ru01 O007 79.6(2) . 2_655 ?
C008 O005 Ru01 114.2(3) . . ?
C009 O006 Ru01 113.2(3) . . ?
C00K O007 Ru01 113.8(3) . . ?
O005 C008 C009 115.7(4) . . ?
O005 C008 C00B 117.7(4) . . ?
C00B C008 C009 126.6(5) . . ?
O006 C009 C008 115.6(4) . . ?
O006 C009 C00E 118.8(5) . . ?
C00E C009 C008 125.5(5) . . ?
C00B C00A H00A 114.8 . . ?
C00B C00A C00G 130.5(5) . . ?
C00G C00A H00A 114.8 . . ?
C008 C00B H00B 114.6 . . ?
C00A C00B C008 130.7(5) . . ?
C00A C00B H00B 114.6 . . ?
C00D C00C C00G 173.4(7) . . ?
C00C C00D C00N 178.3(8) . . ?
C009 C00E H00E 114.4 . . ?
C009 C00E C00F 131.2(5) . . ?
C00F C00E H00E 114.4 . . ?
C00E C00F H00F 115.3 . . ?
C00E C00F C00G 129.5(5) . . ?
C00G C00F H00F 115.3 . . ?
C00A C00G C00C 115.5(5) . . ?
C00F C00G C00A 125.7(5) . . ?
C00F C00G C00C 118.7(5) . . ?
C00I C00H H00H 116.3 2_655 . ?
C00I C00H H00H 116.3 . . ?
C00I C00H C00I 127.5(10) . 2_655 ?
C00H C00I H00I 115.5 . . ?
C00H C00I C00M 128.9(8) . . ?
C00M C00I H00I 115.5 . . ?
C00N C00J H00J 119.8 . . ?
C00O C00J H00J 119.8 . . ?
C00O C00J C00N 120.4(8) . . ?
O007 C00K C00K 116.3(3) . 2_655 ?
O007 C00K C00M 117.9(5) . . ?
C00M C00K C00K 125.7(4) . 2_655 ?
Cl02 C00L H00L 108.7 . . ?
Cl03 C00L Cl02 111.4(5) . . ?
Cl03 C00L H00L 108.7 . . ?
Cl04 C00L Cl02 109.8(4) . . ?
Cl04 C00L Cl03 109.6(5) . . ?
Cl04 C00L H00L 108.7 . . ?
C00I C00M C00K 131.6(7) . . ?
C00I C00M H00M 114.2 . . ?
C00K C00M H00M 114.2 . . ?
C00J C00N C00D 120.8(7) . . ?
C00J C00N C00Q 118.7(6) . . ?
C00Q C00N C00D 120.5(6) . . ?
C00J C00O H00O 119.9 . . ?
C00P C00O C00J 120.3(8) . . ?
C00P C00O H00O 119.9 . . ?
C00O C00P H00P 119.8 . . ?
C00O C00P C00R 120.5(7) . . ?
C00R C00P H00P 119.8 . . ?
C00N C00Q H00Q 119.5 . . ?
C00R C00Q C00N 120.9(8) . . ?
C00R C00Q H00Q 119.5 . . ?
C00P C00R H00R 120.4 . . ?
C00Q C00R C00P 119.2(9) . . ?
C00Q C00R H00R 120.4 . . ?

_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.721
_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 0.7754 13285 5368 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2246 13198 5368 nmt -1.0013 -0.0000 -0.3497 -0.0000 -1.0004 -0.0008 0.0092
-0.0023 1.0027

_twin_special_details            
;
Component 2 rotated by -179.9961° 
 around [-0.17 -0.00 0.99] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
