#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:17:16 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/84/7058498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058498
loop_
_publ_author_name
'Zakharchenko, Borys V.'
'Khomenko, Dmytro M.'
'Doroshchuk, Roman O.'
'Raspertova, Ilona V.'
'Starova, Viktoriia S.'
'Trachevsky, Volodymyr V.'
'Shova, Sergiu'
'Severynovska, Olga V.'
'Martins, Luísa M. D. R. S.'
'Pombeiro, Armando J. L.'
'Arion, Vladimir B.'
'Lampeka, Rostyslav D.'
_publ_section_title
;
 New palladium(ii) complexes with 3-(2-pyridyl)-5-alkyl-1,2,4-triazole
 ligands as recyclable C--C coupling catalysts
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10973
_journal_paper_doi               10.1039/C9NJ02278C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C20 H22 N8 Pd'
_chemical_formula_sum            'C20 H22 N8 Pd'
_chemical_formula_weight         480.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4346(9)
_cell_length_b                   10.181(4)
_cell_length_c                   21.341(7)
_cell_measurement_reflns_used    289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8540
_cell_measurement_theta_min      4.5960
_cell_volume                     962.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'SIR2008 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  21.00   1.00   30.00    --  -15.60 -99.00   0.00   40
  2  ω    -82.00 -25.00   1.00   30.00    --  -15.60 -77.00 120.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117488000
_diffrn_orient_matrix_UB_12      -0.0574365000
_diffrn_orient_matrix_UB_13      -0.0186862000
_diffrn_orient_matrix_UB_21      -0.1504546000
_diffrn_orient_matrix_UB_22      -0.0091610000
_diffrn_orient_matrix_UB_23      0.0093101000
_diffrn_orient_matrix_UB_31      -0.0533290000
_diffrn_orient_matrix_UB_32      0.0383499000
_diffrn_orient_matrix_UB_33      -0.0258907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.659
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0702
_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)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1804
_reflns_number_total             2623
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL shI_4015_RoLa_twin1_hklf4
    shi_4015_rola_twin1_hklf4.res
    created by SHELXL-2018/3 at 14:53:14 on 16-Apr-2019
CELL 0.71073 4.4346 10.1812 21.3414 90 92.148 90
ZERR 2 0.0009 0.0037 0.0073 0 0.022 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N Pd
UNIT 40 44 16 2
EQIV $1 1-X,2-Y,1-Z

L.S. 15 0 0
PLAN  5
SIZE 0.1 0.1 0.3
HTAB C1 N3_$1
fmap 2 53
acta
OMIT 0 0 -2
OMIT -1 5 -2
OMIT -1 2 10
REM <olex2.extras>
REM <HklSrc "%.\\shI_4015_RoLa_twin1_hklf5.hkl">
REM </olex2.extras>

WGHT    0.083800
BASF   0.34474
FVAR       3.03357
PD1   4    0.500000    1.000000    0.500000    10.50000    0.04455    0.02567 =
         0.02964   -0.00004    0.00214    0.01009
N1    3    0.465006    0.827741    0.453280    11.00000    0.04947    0.02462 =
         0.02759   -0.00355    0.00604    0.00670
N2    3    0.785121    0.890639    0.549515    11.00000    0.04150    0.02806 =
         0.03466    0.00610   -0.00158    0.00747
N3    3    0.964506    0.906156    0.601875    11.00000    0.04663    0.03128 =
         0.03101   -0.00262    0.00676    0.00254
N4    3    1.003540    0.697626    0.567826    11.00000    0.04098    0.03029 =
         0.03484   -0.00156    0.00768    0.01142
C1    1    0.281889    0.806241    0.403597    11.00000    0.05336    0.02534 =
         0.03657    0.00417   -0.00220    0.00677
AFIX  43
H1    2    0.163337    0.874698    0.387627    11.00000   -1.20000
AFIX   0
C2    1    0.264038    0.686069    0.375540    11.00000    0.06822    0.04728 =
         0.02752   -0.00881   -0.00064   -0.00641
AFIX  43
H2    2    0.132741    0.672817    0.341115    11.00000   -1.20000
AFIX   0
C3    1    0.438828    0.585613    0.398046    11.00000    0.07092    0.03391 =
         0.04445   -0.00549    0.00995    0.00578
AFIX  43
H3    2    0.431681    0.503881    0.378588    11.00000   -1.20000
AFIX   0
C4    1    0.627492    0.606421    0.450248    11.00000    0.06167    0.02414 =
         0.04241   -0.00053    0.01626    0.00791
AFIX  43
H4    2    0.746844    0.538848    0.466848    11.00000   -1.20000
AFIX   0
C5    1    0.634373    0.729608    0.477056    11.00000    0.04188    0.03370 =
         0.02069    0.00060    0.01210    0.00512
C6    1    0.815796    0.765608    0.531373    11.00000    0.04781    0.02642 =
         0.04070   -0.00219    0.00623    0.01284
C7    1    1.087718    0.789937    0.610558    11.00000    0.04275    0.03331 =
         0.03138   -0.00114    0.00968   -0.00398
C8    1    1.298105    0.761039    0.665026    11.00000    0.03922    0.03963 =
         0.04224   -0.00179    0.00512    0.01064
AFIX  13
H8    2    1.486366    0.726629    0.648857    11.00000   -1.20000
AFIX   0
C9    1    1.371508    0.881324    0.703017    11.00000    0.07007    0.04175 =
         0.03717   -0.00209   -0.00194    0.00669
AFIX 137
H9A   2    1.190249    0.915446    0.720096    11.00000   -1.50000
H9B   2    1.458804    0.946531    0.676731    11.00000   -1.50000
H9C   2    1.512517    0.859094    0.736575    11.00000   -1.50000
AFIX   0
C10   1    1.160576    0.655253    0.705715    11.00000    0.07303    0.03714 =
         0.04504    0.01424   -0.00267    0.00499
AFIX 137
H10A  2    1.108653    0.580185    0.680317    11.00000   -1.50000
H10B  2    0.982345    0.689062    0.724168    11.00000   -1.50000
H10C  2    1.304155    0.629921    0.738275    11.00000   -1.50000
AFIX   0
HKLF 5




REM  shI_4015_RoLa_twin1_hklf4
REM wR2 = 0.1615, GooF = S = 1.011, Restrained GooF = 1.011 for all data
REM R1 = 0.0702 for 1804 Fo > 4sig(Fo) and 0.1053 for all 2623 data
REM 136 parameters refined using 0 restraints

END  
     
WGHT      0.0838      0.0000 

REM Highest difference peak  2.269,  deepest hole -1.273,  1-sigma level  0.163
Q1    1   1.0000  1.0000  0.5000  10.50000  0.05    2.27
Q2    1   0.2841  1.0406  0.4986  11.00000  0.05    1.74
Q3    1   0.7250  1.0386  0.5015  11.00000  0.05    1.62
Q4    1   0.6229  1.0782  0.4999  11.00000  0.05    1.16
Q5    1   0.5326  1.0939  0.4984  11.00000  0.05    1.07

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0702 for 1804 Fo > 4sig(Fo) and 0.1053 for all 2626 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 2.27, deepest hole -1.27
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1053
  REM R1_gt = 0.0702
  REM wR_ref = 0.1615
  REM GOOF = 1.011
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 2626
  REM Reflections_gt = 1804
  REM Parameters = n/a
  REM Hole = -1.27
  REM Peak = 2.27
  REM Flack = n/a

  
;
_cod_data_source_file            c9nj02278c2.cif
_cod_data_source_block           shi_4015_rola_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7058495--7058498.cif.'
_cod_original_cell_volume        962.9(5)
_cod_database_code               7058498
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20N6Pd1
_chemical_oxdiff_usercomment     s-Pd(Liso)2
_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.
;
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.655(2)
 0.345(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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 1.509
_oxdiff_exptl_absorpt_empirical_full_min 0.650
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by -179.9079° 
 around [0.98 0.00 -0.19] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
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'
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
Pd1 Pd 0.500000 1.000000 0.500000 0.0333(3) Uani 1 2 d S T P
N1 N 0.4650(16) 0.8277(6) 0.4533(3) 0.0338(16) Uani 1 1 d . . .
N2 N 0.7851(15) 0.8906(7) 0.5495(3) 0.0348(17) Uani 1 1 d . . .
N3 N 0.9645(16) 0.9062(7) 0.6019(3) 0.0362(15) Uani 1 1 d . . .
N4 N 1.0035(16) 0.6976(6) 0.5678(3) 0.0352(15) Uani 1 1 d . . .
C1 C 0.282(2) 0.8062(9) 0.4036(4) 0.039(2) Uani 1 1 d . . .
H1 H 0.163337 0.874698 0.387627 0.046 Uiso 1 1 calc R . .
C2 C 0.264(2) 0.6861(9) 0.3755(4) 0.048(2) Uani 1 1 d . . .
H2 H 0.132741 0.672817 0.341115 0.057 Uiso 1 1 calc R . .
C3 C 0.439(2) 0.5856(9) 0.3980(4) 0.050(2) Uani 1 1 d . . .
H3 H 0.431681 0.503881 0.378588 0.059 Uiso 1 1 calc R . .
C4 C 0.627(2) 0.6064(8) 0.4502(4) 0.042(2) Uani 1 1 d . . .
H4 H 0.746844 0.538848 0.466848 0.051 Uiso 1 1 calc R . .
C5 C 0.6344(19) 0.7296(8) 0.4771(4) 0.0318(18) Uani 1 1 d . . .
C6 C 0.816(2) 0.7656(9) 0.5314(4) 0.038(2) Uani 1 1 d . . .
C7 C 1.0877(19) 0.7899(8) 0.6106(4) 0.0356(19) Uani 1 1 d . . .
C8 C 1.298(2) 0.7610(9) 0.6650(4) 0.040(2) Uani 1 1 d . . .
H8 H 1.486366 0.726629 0.648857 0.048 Uiso 1 1 calc R . .
C9 C 1.372(2) 0.8813(9) 0.7030(4) 0.050(2) Uani 1 1 d . . .
H9A H 1.190249 0.915446 0.720096 0.075 Uiso 1 1 calc GR . .
H9B H 1.458804 0.946531 0.676731 0.075 Uiso 1 1 calc GR . .
H9C H 1.512517 0.859094 0.736575 0.075 Uiso 1 1 calc GR . .
C10 C 1.161(2) 0.6553(9) 0.7057(4) 0.052(3) Uani 1 1 d . . .
H10A H 1.108653 0.580185 0.680317 0.078 Uiso 1 1 calc GR . .
H10B H 0.982345 0.689062 0.724168 0.078 Uiso 1 1 calc GR . .
H10C H 1.304155 0.629921 0.738275 0.078 Uiso 1 1 calc GR . .
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
Pd1 0.0446(5) 0.0257(4) 0.0296(4) 0.0000(5) 0.0021(3) 0.0101(8)
N1 0.049(4) 0.025(3) 0.028(3) -0.004(3) 0.006(3) 0.007(3)
N2 0.041(4) 0.028(4) 0.035(4) 0.006(3) -0.002(3) 0.007(3)
N3 0.047(4) 0.031(4) 0.031(3) -0.003(3) 0.007(3) 0.003(4)
N4 0.041(4) 0.030(3) 0.035(3) -0.002(3) 0.008(3) 0.011(3)
C1 0.053(5) 0.025(5) 0.037(5) 0.004(4) -0.002(4) 0.007(4)
C2 0.068(6) 0.047(6) 0.028(5) -0.009(4) -0.001(4) -0.006(5)
C3 0.071(7) 0.034(5) 0.044(5) -0.005(4) 0.010(5) 0.006(5)
C4 0.062(6) 0.024(5) 0.042(5) -0.001(4) 0.016(5) 0.008(4)
C5 0.042(5) 0.034(5) 0.021(3) 0.001(3) 0.012(4) 0.005(4)
C6 0.048(5) 0.026(5) 0.041(5) -0.002(4) 0.006(4) 0.013(4)
C7 0.043(5) 0.033(5) 0.031(4) -0.001(3) 0.010(4) -0.004(4)
C8 0.039(5) 0.040(5) 0.042(5) -0.002(4) 0.005(4) 0.011(4)
C9 0.070(7) 0.042(6) 0.037(5) -0.002(4) -0.002(5) 0.007(5)
C10 0.073(7) 0.037(5) 0.045(5) 0.014(4) -0.003(5) 0.005(5)
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Pd1 N1 180.0 3_676 .
N2 Pd1 N1 101.0(3) . 3_676
N2 Pd1 N1 101.0(3) 3_676 .
N2 Pd1 N1 79.0(3) . .
N2 Pd1 N1 79.0(3) 3_676 3_676
N2 Pd1 N2 180.0(3) 3_676 .
C1 N1 Pd1 124.7(6) . .
C1 N1 C5 119.8(7) . .
C5 N1 Pd1 115.4(5) . .
N3 N2 Pd1 136.3(6) . .
C6 N2 Pd1 117.0(6) . .
C6 N2 N3 106.6(7) . .
C7 N3 N2 103.8(6) . .
C6 N4 C7 100.7(7) . .
N1 C1 C2 121.5(8) . .
C3 C2 C1 119.8(9) . .
C2 C3 C4 119.2(8) . .
C5 C4 C3 118.5(8) . .
N1 C5 C4 121.2(8) . .
N1 C5 C6 113.9(7) . .
C4 C5 C6 124.8(8) . .
N2 C6 C5 114.6(8) . .
N4 C6 N2 113.5(8) . .
N4 C6 C5 131.9(8) . .
N3 C7 N4 115.3(7) . .
N3 C7 C8 122.1(7) . .
N4 C7 C8 122.5(8) . .
C7 C8 C9 112.2(7) . .
C7 C8 C10 109.3(7) . .
C9 C8 C10 110.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.021(6) 3_676
Pd1 N1 2.021(6) .
Pd1 N2 1.963(6) 3_676
Pd1 N2 1.963(6) .
N1 C1 1.329(10) .
N1 C5 1.338(10) .
N2 N3 1.356(9) .
N2 C6 1.339(11) .
N3 C7 1.314(10) .
N4 C6 1.315(10) .
N4 C7 1.352(10) .
C1 C2 1.363(11) .
C2 C3 1.360(12) .
C3 C4 1.384(11) .
C4 C5 1.378(11) .
C5 C6 1.434(12) .
C7 C8 1.492(11) .
C8 C9 1.498(12) .
C8 C10 1.525(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
_geom_hbond_publ_flag
C1 H1 N3 0.93 2.31 3.126(10) 145.5 3_676 yes
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 0.655(2) 79 1803 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.345(2) 84 1803 nmt 1.0007 -0.0009 -0.0001 0.0020 -1.0019 -0.0004 -0.3901
-0.0028 -0.9994
