#------------------------------------------------------------------------------
#$Date: 2026-03-17 01:00:13 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305103 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720707.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_7720707
loop_
_publ_author_name
'Raza, Arsen'
'Carneiro Neto, José Severiano'
'Lanza, Arianna'
'Bendix, Jesper'
'Briganti, Matteo'
'Sorace, Lorenzo'
'Perfetti, Mauro'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of Fe3+ and Ru3+ metal
 chalcogenide (O,S) complexes with bidentate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00055J
_journal_year                    2026
_chemical_formula_moiety         'C42 H48 N6 Na O6 Ru2 S6, OH'
_chemical_formula_sum            'C42 H49 N6 Na O7 Ru2 S6'
_chemical_formula_weight         1167.42
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-09-02
_audit_creation_method
;
FinalCif V142 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2026-01-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.922(3)
_cell_length_b                   13.922(3)
_cell_length_c                   41.850(4)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.7720
_cell_measurement_theta_min      0.0690
_cell_volume                     7025(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.66a (Rigaku OD, 2024)'
_computing_data_collection
;
CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.44.66a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn.ambient_environment      vacuum
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  54.00   0.25    1.00    --    0.00   0.00   0.00  484
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type
;
XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV
;
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_measurement.method       'continuous rotation electron diffraction'
_diffrn_measurement.specimen_support
;
continuous carbon film on copper grid, 200 mesh
;
_diffrn_orient_matrix_type
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0001693000
_diffrn_orient_matrix_UB_12      0.0016938000
_diffrn_orient_matrix_UB_13      0.0002634000
_diffrn_orient_matrix_UB_21      0.0005117000
_diffrn_orient_matrix_UB_22      0.0009909000
_diffrn_orient_matrix_UB_23      -0.0005276000
_diffrn_orient_matrix_UB_31      -0.0020148000
_diffrn_orient_matrix_UB_32      -0.0006853000
_diffrn_orient_matrix_UB_33      -0.0001118000
_diffrn_radiation_monochromator  none
_diffrn_radiation.monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation.probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_sigmaI/netI    0.2088
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            8760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        0.836
_diffrn_reflns_theta_max         0.836
_diffrn_reflns_theta_min         0.069
_diffrn_source                   'electron diffractometer'
_diffrn_source.size
;
SAED nominal aperture diameter 100 um, corresponding to a diameter of about 2 um
at the image plane.
;
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_diffrn_source_voltage           200
_diffrn_source.voltage           200
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.66a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal.colour            'dark brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal.description       irregular
_exptl_crystal_F_000             1279
_exptl_crystal.preparation       'dry powder deposited on grid'
_exptl_crystal_size_max          0.0013
_exptl_crystal_size_mid          0.00052
_exptl_crystal_size_min          0.0002
_exptl.crystals_number           1
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       11(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1492
_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)+(0.2483P)²+8.4600P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4222
_refine_ls_wR_factor_ref         0.4598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                737
_reflns_number_total             1299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00055j2.cif
_cod_data_source_block           exp_725_v67
_cod_original_cell_volume        7025(3)
_cod_database_code               7720707
_chemical_oxdiff_formula         'C7 H8 N1 O1 Na0.330 S1 Ru0.330 '
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     0.90
_reflns_odcompleteness_completeness 99.89
_diffrn_oxdiff_scatteringfactors_ed
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_diffrn_oxdiff_digest_creation   'CAP 1.171.44.66a, AC 1.5-ac7-004'
_diffrn_oxdiff_digest_hkl        4370d4cba1ccde0976ab299b7d1d308df4ae5e
_oxdiff_exptl_crystal_thickness  1000.0
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.054
_oxdiff_exptl_absorpt_empirical_full_min 0.700
_cell_oxdiff_measurement_reflns_used 935
_cell_oxdiff_volume              7025(2)
_cell_oxdiff_angle_gamma         120.11(2)
_cell_oxdiff_angle_beta          89.996(9)
_cell_oxdiff_angle_alpha         89.999(11)
_cell_oxdiff_length_c            41.819(3)
_cell_oxdiff_length_b            13.958(3)
_cell_oxdiff_length_a            13.911(2)
_shelx_shelxl_version_number     2019/3
_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.
;
_diffrn.ambient_temperature      298
_diffrn_radiation_wavelength.value 0.0251
_diffrn_source.device            'electron gun'
_diffrn_source.make              'JEOL JSM-2300ED, LaB6'
_diffrn_detector.description     'hybrid pixel array detector'
_diffrn_detector.make            'Rigaku HyPix-ED'
_diffrn_measurement.device_class 'electron diffractometer'
_diffrn_measurement.device_make  'Rigaku XtaLAB Synergy-ED'
_exptl.special_details
;
Gatan Elsa cryo-transfer holder model 698. Temperature controller model 1905
;
_diffrn_source.ed_diffracting_area_selection SAED
_diffrn_measurement.rotation_mode rotation
_refine.diffraction_theory       kinematical
_diffrn_measurement.sample_tracking no
_diffrn_radiation.illumination_mode parallel
_diffrn_measurement.method_precession no
_diffrn.total_exposure_time      2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Ru1 Ru 0.666667 0.333333 0.51135(8) 0.0510(16) Uani 1 3 d S T P . .
S1 S 0.6186(6) 0.4406(5) 0.48161(11) 0.072(2) Uani 1 1 d . . . . .
Na1 Na 0.666667 0.333333 0.583333 0.055(5) Uani 1 6 d S T P . .
O1 O 0.7401(9) 0.4721(10) 0.5420(2) 0.063(3) Uani 1 1 d . . . . .
N1 N 0.7688(12) 0.7431(11) 0.5446(3) 0.082(4) Uani 1 1 d . . . . .
C1 C 0.6750(11) 0.5560(11) 0.5048(2) 0.066(4) Uani 1 1 d . . . . .
C2 C 0.7319(9) 0.5591(10) 0.5340(2) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.7801(10) 0.6538(11) 0.5534(3) 0.060(3) Uani 1 1 d . . . . .
C4 C 0.7161(13) 0.7410(12) 0.5172(3) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.712495 0.813987 0.510232 0.102 Uiso 1 1 calc R U . . .
C5 C 0.6687(12) 0.6514(12) 0.4986(3) 0.082(5) Uani 1 1 d . . . . .
H5 H 0.623311 0.652515 0.477701 0.098 Uiso 1 1 calc R U . . .
C6 C 0.8376(13) 0.6557(12) 0.5837(3) 0.081(4) Uani 1 1 d . . . . .
H6A H 0.821086 0.573179 0.589072 0.121 Uiso 1 1 calc R U . . .
H6B H 0.807511 0.685170 0.602838 0.121 Uiso 1 1 calc R U . . .
H6C H 0.925581 0.710098 0.580922 0.121 Uiso 1 1 calc R U . . .
C7 C 0.8178(16) 0.8441(14) 0.5637(4) 0.112(6) Uani 1 1 d . . . . .
H7A H 0.788582 0.824119 0.587963 0.168 Uiso 1 1 calc R U . . .
H7B H 0.794225 0.900960 0.553945 0.168 Uiso 1 1 calc R U . . .
H7C H 0.906771 0.881984 0.563334 0.168 Uiso 1 1 calc R U . . .
O2 O 1.000000 1.000000 0.500000 0.064(7) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 '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
_geom_angle_publ_flag
O1 Ru1 O1 86.9(4) . 3_665 ?
O1 Ru1 O1 86.9(4) . 2_655 ?
O1 Ru1 O1 86.9(4) 3_665 2_655 ?
O1 Ru1 S1 170.4(3) . 2_655 ?
O1 Ru1 S1 96.2(3) 3_665 2_655 ?
O1 Ru1 S1 84.2(3) 2_655 2_655 ?
O1 Ru1 S1 96.2(3) . 3_665 ?
O1 Ru1 S1 84.2(3) 3_665 3_665 ?
O1 Ru1 S1 170.4(3) 2_655 3_665 ?
S1 Ru1 S1 93.2(2) 2_655 3_665 ?
O1 Ru1 S1 84.2(3) . . ?
O1 Ru1 S1 170.4(3) 3_665 . ?
O1 Ru1 S1 96.2(3) 2_655 . ?
S1 Ru1 S1 93.2(2) 2_655 . ?
S1 Ru1 S1 93.2(2) 3_665 . ?
O1 Ru1 Na1 52.6(3) . . ?
O1 Ru1 Na1 52.6(3) 3_665 . ?
O1 Ru1 Na1 52.6(3) 2_655 . ?
S1 Ru1 Na1 122.98(16) 2_655 . ?
S1 Ru1 Na1 122.98(16) 3_665 . ?
S1 Ru1 Na1 122.98(16) . . ?
C1 S1 Ru1 99.2(4) . . ?
O1 Na1 O1 74.1(4) 18_655 16_545 ?
O1 Na1 O1 74.1(4) 18_655 17 ?
O1 Na1 O1 74.1(4) 16_545 17 ?
O1 Na1 O1 177.3(5) 18_655 3_665 ?
O1 Na1 O1 107.7(5) 16_545 3_665 ?
O1 Na1 O1 104.3(5) 17 3_665 ?
O1 Na1 O1 104.3(5) 18_655 2_655 ?
O1 Na1 O1 177.3(5) 16_545 2_655 ?
O1 Na1 O1 107.7(5) 17 2_655 ?
O1 Na1 O1 74.1(4) 3_665 2_655 ?
O1 Na1 O1 107.7(5) 18_655 . ?
O1 Na1 O1 104.3(5) 16_545 . ?
O1 Na1 O1 177.3(5) 17 . ?
O1 Na1 O1 74.1(4) 3_665 . ?
O1 Na1 O1 74.1(4) 2_655 . ?
O1 Na1 Ru1 135.9(2) 18_655 . ?
O1 Na1 Ru1 135.9(2) 16_545 . ?
O1 Na1 Ru1 135.9(2) 17 . ?
O1 Na1 Ru1 44.1(2) 3_665 . ?
O1 Na1 Ru1 44.1(2) 2_655 . ?
O1 Na1 Ru1 44.1(2) . . ?
O1 Na1 Ru1 44.1(2) 18_655 16_545 ?
O1 Na1 Ru1 44.1(2) 16_545 16_545 ?
O1 Na1 Ru1 44.1(2) 17 16_545 ?
O1 Na1 Ru1 135.9(2) 3_665 16_545 ?
O1 Na1 Ru1 135.9(2) 2_655 16_545 ?
O1 Na1 Ru1 135.9(2) . 16_545 ?
Ru1 Na1 Ru1 180.0 . 16_545 ?
C2 O1 Ru1 117.7(7) . . ?
C2 O1 Na1 136.3(8) . . ?
Ru1 O1 Na1 83.4(4) . . ?
C4 N1 C3 120.7(12) . . ?
C4 N1 C7 118.2(14) . . ?
C3 N1 C7 121.0(12) . . ?
C5 C1 C2 115.1(11) . . ?
C5 C1 S1 125.0(9) . . ?
C2 C1 S1 119.9(10) . . ?
O1 C2 C3 120.0(10) . . ?
O1 C2 C1 119.0(11) . . ?
C3 C2 C1 121.0(12) . . ?
N1 C3 C2 118.6(10) . . ?
N1 C3 C6 120.8(12) . . ?
C2 C3 C6 120.6(12) . . ?
C5 C4 N1 121.7(13) . . ?
C5 C4 H4 119.1 . . ?
N1 C4 H4 119.1 . . ?
C4 C5 C1 122.8(12) . . ?
C4 C5 H5 118.6 . . ?
C1 C5 H5 118.6 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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
Ru1 O1 2.109(10) . ?
Ru1 O1 2.109(10) 3_665 ?
Ru1 O1 2.109(10) 2_655 ?
Ru1 S1 2.286(6) 2_655 ?
Ru1 S1 2.286(6) 3_665 ?
Ru1 S1 2.286(6) . ?
Ru1 Na1 3.013(3) . ?
S1 C1 1.697(14) . ?
Na1 O1 2.408(10) 18_655 ?
Na1 O1 2.408(10) 16_545 ?
Na1 O1 2.408(10) 17 ?
Na1 O1 2.408(10) 3_665 ?
Na1 O1 2.408(10) 2_655 ?
Na1 O1 2.408(10) . ?
O1 C2 1.315(15) . ?
N1 C4 1.353(17) . ?
N1 C3 1.379(18) . ?
N1 C7 1.457(19) . ?
C1 C5 1.398(17) . ?
C1 C2 1.445(14) . ?
C2 C3 1.399(16) . ?
C3 C6 1.492(15) . ?
C4 C5 1.332(18) . ?
C4 H4 1.0830 . ?
C5 H5 1.0830 . ?
C6 H6A 1.0770 . ?
C6 H6B 1.0770 . ?
C6 H6C 1.0770 . ?
C7 H7A 1.0770 . ?
C7 H7B 1.0770 . ?
C7 H7C 1.0770 . ?
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
Ru1 S1 C1 C5 -178.3(11) . . . . ?
Ru1 S1 C1 C2 -0.3(10) . . . . ?
Ru1 O1 C2 C3 -179.4(8) . . . . ?
Na1 O1 C2 C3 69.5(16) . . . . ?
Ru1 O1 C2 C1 -0.9(14) . . . . ?
Na1 O1 C2 C1 -112.0(11) . . . . ?
C5 C1 C2 O1 179.0(11) . . . . ?
S1 C1 C2 O1 0.8(16) . . . . ?
C5 C1 C2 C3 -2.6(17) . . . . ?
S1 C1 C2 C3 179.3(9) . . . . ?
C4 N1 C3 C2 -3(2) . . . . ?
C7 N1 C3 C2 -179.6(13) . . . . ?
C4 N1 C3 C6 -179.7(13) . . . . ?
C7 N1 C3 C6 3(2) . . . . ?
O1 C2 C3 N1 -179.1(11) . . . . ?
C1 C2 C3 N1 2.4(17) . . . . ?
O1 C2 C3 C6 -2.2(18) . . . . ?
C1 C2 C3 C6 179.3(11) . . . . ?
C3 N1 C4 C5 3(2) . . . . ?
C7 N1 C4 C5 -179.6(14) . . . . ?
N1 C4 C5 C1 -4(2) . . . . ?
C2 C1 C5 C4 3(2) . . . . ?
S1 C1 C5 C4 -178.7(12) . . . . ?
loop_
_diffrn_frame_id
_diffrn_frame_h
_diffrn_frame_k
_diffrn_frame_l
_diffrn_frame_start_angle
_diffrn_frame_end_angle
_diffrn_frame_scale
1 -0.05340 -0.00846 1.00000 -67.000 -66.750 1.000
2 -0.05390 -0.00699 1.00000 -66.750 -66.500 1.000
3 -0.05440 -0.00553 1.00000 -66.500 -66.250 0.493
4 -0.05491 -0.00407 1.00000 -66.250 -66.000 0.494
5 -0.05541 -0.00260 1.00000 -66.000 -65.750 0.503
6 -0.05591 -0.00114 1.00000 -65.750 -65.500 0.510
7 -0.05641 0.00032 1.00000 -65.500 -65.250 0.513
8 -0.05691 0.00178 1.00000 -65.250 -65.000 0.511
9 -0.05741 0.00324 1.00000 -65.000 -64.750 0.522
10 -0.05791 0.00470 1.00000 -64.750 -64.500 0.525
11 -0.05841 0.00616 1.00000 -64.500 -64.250 0.517
12 -0.05891 0.00762 1.00000 -64.250 -64.000 0.518
13 -0.05941 0.00908 1.00000 -64.000 -63.750 0.525
14 -0.05991 0.01054 1.00000 -63.750 -63.500 0.525
15 -0.06042 0.01200 1.00000 -63.500 -63.250 0.530
16 -0.06092 0.01346 1.00000 -63.250 -63.000 0.545
17 -0.06142 0.01492 1.00000 -63.000 -62.750 0.540
18 -0.06192 0.01638 1.00000 -62.750 -62.500 0.541
19 -0.06242 0.01784 1.00000 -62.500 -62.250 0.537
20 -0.06292 0.01930 1.00000 -62.250 -62.000 0.558
21 -0.06342 0.02076 1.00000 -62.000 -61.750 0.541
22 -0.06392 0.02222 1.00000 -61.750 -61.500 0.555
23 -0.06442 0.02368 1.00000 -61.500 -61.250 0.554
24 -0.06492 0.02514 1.00000 -61.250 -61.000 0.577
25 -0.06542 0.02660 1.00000 -61.000 -60.750 0.566
26 -0.06592 0.02807 1.00000 -60.750 -60.500 0.576
27 -0.06643 0.02953 1.00000 -60.500 -60.250 0.577
28 -0.06693 0.03099 1.00000 -60.250 -60.000 0.578
29 -0.06743 0.03246 1.00000 -60.000 -59.750 0.579
30 -0.06793 0.03392 1.00000 -59.750 -59.500 0.592
31 -0.06844 0.03539 1.00000 -59.500 -59.250 0.588
32 -0.06894 0.03686 1.00000 -59.250 -59.000 0.596
33 -0.06944 0.03832 1.00000 -59.000 -58.750 0.597
34 -0.06995 0.03979 1.00000 -58.750 -58.500 0.620
35 -0.07045 0.04126 1.00000 -58.500 -58.250 0.612
36 -0.07096 0.04274 1.00000 -58.250 -58.000 0.619
37 -0.07146 0.04421 1.00000 -58.000 -57.750 0.613
38 -0.07197 0.04568 1.00000 -57.750 -57.500 0.625
39 -0.07247 0.04716 1.00000 -57.500 -57.250 0.623
40 -0.07298 0.04863 1.00000 -57.250 -57.000 0.633
41 -0.07349 0.05011 1.00000 -57.000 -56.750 0.629
42 -0.07399 0.05159 1.00000 -56.750 -56.500 0.655
43 -0.07450 0.05307 1.00000 -56.500 -56.250 0.653
44 -0.07501 0.05456 1.00000 -56.250 -56.000 0.655
45 -0.07552 0.05604 1.00000 -56.000 -55.750 0.666
46 -0.07603 0.05753 1.00000 -55.750 -55.500 0.672
47 -0.07654 0.05901 1.00000 -55.500 -55.250 0.677
48 -0.07705 0.06050 1.00000 -55.250 -55.000 0.685
49 -0.07756 0.06200 1.00000 -55.000 -54.750 0.683
50 -0.07807 0.06349 1.00000 -54.750 -54.500 0.693
51 -0.07858 0.06499 1.00000 -54.500 -54.250 0.708
52 -0.07910 0.06648 1.00000 -54.250 -54.000 0.705
53 -0.07961 0.06798 1.00000 -54.000 -53.750 0.716
54 -0.08012 0.06948 1.00000 -53.750 -53.500 0.717
55 -0.08063 0.07098 1.00000 -53.500 -53.250 0.724
56 -0.08115 0.07249 1.00000 -53.250 -53.000 0.739
57 -0.08166 0.07400 1.00000 -53.000 -52.750 0.735
58 -0.08220 0.07551 1.00000 -52.750 -52.500 0.760
59 -0.08269 0.07701 1.00000 -52.500 -52.250 0.752
60 -0.08321 0.07854 1.00000 -52.250 -52.000 0.766
61 -0.08373 0.08005 1.00000 -52.000 -51.750 0.765
62 -0.08425 0.08157 1.00000 -51.750 -51.500 0.779
63 -0.08475 0.08310 1.00000 -51.500 -51.250 0.778
64 -0.08526 0.08463 1.00000 -51.250 -51.000 0.779
65 -0.08578 0.08616 1.00000 -51.000 -50.750 0.784
66 -0.08632 0.08769 1.00000 -50.750 -50.500 0.800
67 -0.08684 0.08924 1.00000 -50.500 -50.250 0.789
68 -0.08737 0.09076 1.00000 -50.250 -50.000 0.786
69 -0.08791 0.09231 1.00000 -50.000 -49.750 0.793
70 -0.08846 0.09386 1.00000 -49.750 -49.500 0.795
71 -0.08898 0.09540 1.00000 -49.500 -49.250 0.791
72 -0.08953 0.09696 1.00000 -49.250 -49.000 0.812
73 -0.09007 0.09851 1.00000 -49.000 -48.750 0.802
74 -0.09060 0.10007 1.00000 -48.750 -48.500 0.808
75 -0.09115 0.10164 1.00000 -48.500 -48.250 0.813
76 -0.09169 0.10321 1.00000 -48.250 -48.000 0.823
77 -0.09223 0.10477 1.00000 -48.000 -47.750 0.827
78 -0.09277 0.10635 1.00000 -47.750 -47.500 0.835
79 -0.09332 0.10793 1.00000 -47.500 -47.250 0.836
80 -0.09384 0.10952 1.00000 -47.250 -47.000 0.842
81 -0.09439 0.11111 1.00000 -47.000 -46.750 0.841
82 -0.09493 0.11270 1.00000 -46.750 -46.500 0.848
83 -0.09549 0.11430 1.00000 -46.500 -46.250 0.848
84 -0.09604 0.11590 1.00000 -46.250 -46.000 0.855
85 -0.09659 0.11751 1.00000 -46.000 -45.750 0.856
86 -0.09714 0.11912 1.00000 -45.750 -45.500 0.864
87 -0.09760 0.12071 1.00000 -45.500 -45.250 0.864
88 -0.09812 0.12231 1.00000 -45.250 -45.000 0.863
89 -0.09867 0.12393 1.00000 -45.000 -44.750 0.867
90 -0.09924 0.12556 1.00000 -44.750 -44.500 0.871
91 -0.09980 0.12720 1.00000 -44.500 -44.250 0.872
92 -0.10035 0.12883 1.00000 -44.250 -44.000 0.865
93 -0.10092 0.13048 1.00000 -44.000 -43.750 0.872
94 -0.10148 0.13213 1.00000 -43.750 -43.500 0.872
95 -0.10205 0.13379 1.00000 -43.500 -43.250 0.870
96 -0.10262 0.13545 1.00000 -43.250 -43.000 0.873
97 -0.10319 0.13712 1.00000 -43.000 -42.750 0.874
98 -0.10376 0.13878 1.00000 -42.750 -42.500 0.879
99 -0.10433 0.14045 1.00000 -42.500 -42.250 0.888
100 -0.10489 0.14213 1.00000 -42.250 -42.000 0.883
101 -0.10547 0.14381 1.00000 -42.000 -41.750 0.883
102 -0.10605 0.14551 1.00000 -41.750 -41.500 0.887
103 -0.10664 0.14720 1.00000 -41.500 -41.250 0.888
104 -0.10721 0.14890 1.00000 -41.250 -41.000 0.894
105 -0.10781 0.15061 1.00000 -41.000 -40.750 0.895
106 -0.10834 0.15233 1.00000 -40.750 -40.500 0.896
107 -0.10893 0.15405 1.00000 -40.500 -40.250 0.898
108 -0.10953 0.15577 1.00000 -40.250 -40.000 0.891
109 -0.11011 0.15751 1.00000 -40.000 -39.750 0.896
110 -0.11069 0.15926 1.00000 -39.750 -39.500 0.890
111 -0.11129 0.16101 1.00000 -39.500 -39.250 0.891
112 -0.11189 0.16277 1.00000 -39.250 -39.000 0.887
113 -0.11249 0.16453 1.00000 -39.000 -38.750 0.888
114 -0.11310 0.16630 1.00000 -38.750 -38.500 0.874
115 -0.11370 0.16808 1.00000 -38.500 -38.250 0.879
116 -0.11431 0.16987 1.00000 -38.250 -38.000 0.867
117 -0.11492 0.17165 1.00000 -38.000 -37.750 0.869
118 -0.11553 0.17343 1.00000 -37.750 -37.500 0.861
119 -0.11615 0.17524 1.00000 -37.500 -37.250 0.863
120 -0.11677 0.17705 1.00000 -37.250 -37.000 0.856
121 -0.11738 0.17888 1.00000 -37.000 -36.750 0.858
122 -0.11801 0.18071 1.00000 -36.750 -36.500 0.861
123 -0.11863 0.18254 1.00000 -36.500 -36.250 0.864
124 -0.11926 0.18437 1.00000 -36.250 -36.000 0.860
125 -0.11989 0.18623 1.00000 -36.000 -35.750 0.862
126 -0.12051 0.18809 1.00000 -35.750 -35.500 0.858
127 -0.12115 0.18996 1.00000 -35.500 -35.250 0.861
128 -0.12179 0.19185 1.00000 -35.250 -35.000 0.853
129 -0.12244 0.19374 1.00000 -35.000 -34.750 0.860
130 -0.12309 0.19566 1.00000 -34.750 -34.500 0.858
131 -0.12371 0.19756 1.00000 -34.500 -34.250 0.854
132 -0.12437 0.19946 1.00000 -34.250 -34.000 0.851
133 -0.12503 0.20139 1.00000 -34.000 -33.750 0.857
134 -0.12572 0.20333 1.00000 -33.750 -33.500 0.864
135 -0.12638 0.20526 1.00000 -33.500 -33.250 0.865
136 -0.12709 0.20721 1.00000 -33.250 -33.000 0.831
137 -0.12775 0.20917 1.00000 -33.000 -32.750 0.829
138 -0.12842 0.21114 1.00000 -32.750 -32.500 0.852
139 -0.12910 0.21313 1.00000 -32.500 -32.250 0.853
140 -0.12977 0.21512 1.00000 -32.250 -32.000 0.878
141 -0.13045 0.21713 1.00000 -32.000 -31.750 0.884
142 -0.13114 0.21914 1.00000 -31.750 -31.500 0.908
143 -0.13182 0.22117 1.00000 -31.500 -31.250 0.908
144 -0.13251 0.22321 1.00000 -31.250 -31.000 0.929
145 -0.13321 0.22526 1.00000 -31.000 -30.750 0.931
146 -0.13391 0.22732 1.00000 -30.750 -30.500 0.952
147 -0.13461 0.22939 1.00000 -30.500 -30.250 0.954
148 -0.13532 0.23147 1.00000 -30.250 -30.000 0.972
149 -0.13603 0.23357 1.00000 -30.000 -29.750 0.973
150 -0.13674 0.23567 1.00000 -29.750 -29.500 0.980
151 -0.13746 0.23779 1.00000 -29.500 -29.250 0.982
152 -0.13818 0.23993 1.00000 -29.250 -29.000 0.990
153 -0.13891 0.24207 1.00000 -29.000 -28.750 0.994
154 -0.13964 0.24423 1.00000 -28.750 -28.500 0.995
155 -0.14038 0.24640 1.00000 -28.500 -28.250 0.999
156 -0.14112 0.24859 1.00000 -28.250 -28.000 0.992
157 -0.14186 0.25079 1.00000 -28.000 -27.750 1.001
158 -0.14261 0.25300 1.00000 -27.750 -27.500 1.004
159 -0.14336 0.25522 1.00000 -27.500 -27.250 1.006
160 -0.14412 0.25746 1.00000 -27.250 -27.000 1.007
161 -0.14489 0.25972 1.00000 -27.000 -26.750 1.012
162 -0.14565 0.26199 1.00000 -26.750 -26.500 1.005
163 -0.14643 0.26427 1.00000 -26.500 -26.250 1.009
164 -0.14721 0.26657 1.00000 -26.250 -26.000 1.016
165 -0.14799 0.26889 1.00000 -26.000 -25.750 1.020
166 -0.14878 0.27122 1.00000 -25.750 -25.500 1.028
167 -0.14957 0.27356 1.00000 -25.500 -25.250 1.033
168 -0.15037 0.27592 1.00000 -25.250 -25.000 1.040
169 -0.15118 0.27830 1.00000 -25.000 -24.750 1.041
170 -0.15199 0.28070 1.00000 -24.750 -24.500 1.047
171 -0.15280 0.28311 1.00000 -24.500 -24.250 1.053
172 -0.15363 0.28554 1.00000 -24.250 -24.000 1.052
173 -0.15445 0.28798 1.00000 -24.000 -23.750 1.056
174 -0.15529 0.29045 1.00000 -23.750 -23.500 1.054
175 -0.15613 0.29293 1.00000 -23.500 -23.250 1.056
176 -0.15697 0.29543 1.00000 -23.250 -23.000 1.063
177 -0.15783 0.29795 1.00000 -23.000 -22.750 1.074
178 -0.15869 0.30049 1.00000 -22.750 -22.500 1.061
179 -0.15955 0.30304 1.00000 -22.500 -22.250 1.061
180 -0.16042 0.30562 1.00000 -22.250 -22.000 1.063
181 -0.16130 0.30822 1.00000 -22.000 -21.750 1.065
182 -0.16219 0.31083 1.00000 -21.750 -21.500 1.054
183 -0.16308 0.31347 1.00000 -21.500 -21.250 1.069
184 -0.16398 0.31613 1.00000 -21.250 -21.000 1.064
185 -0.16488 0.31881 1.00000 -21.000 -20.750 1.057
186 -0.16580 0.32151 1.00000 -20.750 -20.500 1.054
187 -0.16672 0.32423 1.00000 -20.500 -20.250 1.057
188 -0.16764 0.32697 1.00000 -20.250 -20.000 1.047
189 -0.16858 0.32974 1.00000 -20.000 -19.750 1.048
190 -0.16952 0.33253 1.00000 -19.750 -19.500 1.067
191 -0.17048 0.33535 1.00000 -19.500 -19.250 1.061
192 -0.17144 0.33818 1.00000 -19.250 -19.000 1.072
193 -0.17240 0.34104 1.00000 -19.000 -18.750 1.084
194 -0.17338 0.34393 1.00000 -18.750 -18.500 1.115
195 -0.17436 0.34684 1.00000 -18.500 -18.250 1.108
196 -0.17536 0.34978 1.00000 -18.250 -18.000 1.128
197 -0.17636 0.35274 1.00000 -18.000 -17.750 1.129
198 -0.17737 0.35573 1.00000 -17.750 -17.500 1.145
199 -0.17839 0.35875 1.00000 -17.500 -17.250 1.149
200 -0.17942 0.36179 1.00000 -17.250 -17.000 1.163
201 -0.18046 0.36487 1.00000 -17.000 -16.750 1.160
202 -0.18151 0.36797 1.00000 -16.750 -16.500 1.179
203 -0.18256 0.37110 1.00000 -16.500 -16.250 1.177
204 -0.18363 0.37426 1.00000 -16.250 -16.000 1.183
205 -0.18471 0.37744 1.00000 -16.000 -15.750 1.187
206 -0.18580 0.38066 1.00000 -15.750 -15.500 1.196
207 -0.18690 0.38391 1.00000 -15.500 -15.250 1.206
208 -0.18800 0.38720 1.00000 -15.250 -15.000 1.219
209 -0.18912 0.39051 1.00000 -15.000 -14.750 1.212
210 -0.19026 0.39386 1.00000 -14.750 -14.500 1.220
211 -0.19140 0.39724 1.00000 -14.500 -14.250 1.208
212 -0.19255 0.40066 1.00000 -14.250 -14.000 1.226
213 -0.19372 0.40411 1.00000 -14.000 -13.750 1.230
214 -0.19490 0.40759 1.00000 -13.750 -13.500 1.245
215 -0.19609 0.41111 1.00000 -13.500 -13.250 1.220
216 -0.19729 0.41467 1.00000 -13.250 -13.000 1.262
217 -0.19850 0.41827 1.00000 -13.000 -12.750 1.255
218 -0.19973 0.42190 1.00000 -12.750 -12.500 1.244
219 -0.20097 0.42558 1.00000 -12.500 -12.250 1.264
220 -0.20223 0.42929 1.00000 -12.250 -12.000 1.256
221 -0.20350 0.43305 1.00000 -12.000 -11.750 1.261
222 -0.20478 0.43684 1.00000 -11.750 -11.500 1.255
223 -0.20608 0.44068 1.00000 -11.500 -11.250 1.246
224 -0.20739 0.44456 1.00000 -11.250 -11.000 1.248
225 -0.20871 0.44849 1.00000 -11.000 -10.750 1.257
226 -0.21006 0.45246 1.00000 -10.750 -10.500 1.238
227 -0.21141 0.45648 1.00000 -10.500 -10.250 1.236
228 -0.21278 0.46054 1.00000 -10.250 -10.000 1.232
229 -0.21417 0.46465 1.00000 -10.000 -9.750 1.232
230 -0.21558 0.46881 1.00000 -9.750 -9.500 1.230
231 -0.21700 0.47302 1.00000 -9.500 -9.250 1.233
232 -0.21844 0.47728 1.00000 -9.250 -9.000 1.242
233 -0.21990 0.48160 1.00000 -9.000 -8.750 1.232
234 -0.22137 0.48596 1.00000 -8.750 -8.500 1.248
235 -0.22287 0.49038 1.00000 -8.500 -8.250 1.244
236 -0.22438 0.49486 1.00000 -8.250 -8.000 1.260
237 -0.22591 0.49939 1.00000 -8.000 -7.750 1.252
238 -0.22746 0.50399 1.00000 -7.750 -7.500 1.271
239 -0.22903 0.50864 1.00000 -7.500 -7.250 1.265
240 -0.23062 0.51335 1.00000 -7.250 -7.000 1.277
241 -0.23223 0.51812 1.00000 -7.000 -6.750 1.256
242 -0.23387 0.52296 1.00000 -6.750 -6.500 1.286
243 -0.23550 0.52786 1.00000 -6.500 -6.250 1.292
244 -0.23717 0.53282 1.00000 -6.250 -6.000 1.277
245 -0.23884 0.53784 1.00000 -6.000 -5.750 1.297
246 -0.24055 0.54294 1.00000 -5.750 -5.500 1.298
247 -0.24229 0.54810 1.00000 -5.500 -5.250 1.269
248 -0.24404 0.55336 1.00000 -5.250 -5.000 1.261
249 -0.24585 0.55869 1.00000 -5.000 -4.750 1.271
250 -0.24768 0.56407 1.00000 -4.750 -4.500 1.280
251 -0.24954 0.56957 1.00000 -4.500 -4.250 1.296
252 -0.25142 0.57514 1.00000 -4.250 -4.000 1.268
253 -0.25332 0.58079 1.00000 -4.000 -3.750 1.291
254 -0.25527 0.58653 1.00000 -3.750 -3.500 1.271
255 -0.25723 0.59236 1.00000 -3.500 -3.250 1.280
256 -0.25922 0.59827 1.00000 -3.250 -3.000 1.290
257 -0.26124 0.60425 1.00000 -3.000 -2.750 1.300
258 -0.26333 0.61037 1.00000 -2.750 -2.500 1.326
259 -0.26542 0.61656 1.00000 -2.500 -2.250 1.303
260 -0.26756 0.62285 1.00000 -2.250 -2.000 1.332
261 -0.26972 0.62924 1.00000 -2.000 -1.750 1.329
262 -0.27190 0.63571 1.00000 -1.750 -1.500 1.350
263 -0.27412 0.64230 1.00000 -1.500 -1.250 1.372
264 -0.27634 0.64903 1.00000 -1.250 -1.000 1.345
265 -0.27863 0.65584 1.00000 -1.000 -0.750 1.369
266 -0.28098 0.66277 1.00000 -0.750 -0.500 1.367
267 -0.28336 0.66979 1.00000 -0.500 -0.250 1.388
268 -0.28576 0.67694 1.00000 -0.250 0.000 1.369
269 -0.28823 0.68425 1.00000 0.000 0.250 1.375
270 -0.29071 0.69169 1.00000 0.250 0.500 1.372
271 -0.29325 0.69924 1.00000 0.500 0.750 1.369
272 -0.29585 0.70689 1.00000 0.750 1.000 1.356
273 -0.29853 0.71474 1.00000 1.000 1.250 1.368
274 -0.30125 0.72272 1.00000 1.250 1.500 1.360
275 -0.30400 0.73086 1.00000 1.500 1.750 1.361
276 -0.30679 0.73912 1.00000 1.750 2.000 1.354
277 -0.30967 0.74757 1.00000 2.000 2.250 1.368
278 -0.31258 0.75620 1.00000 2.250 2.500 1.334
279 -0.31554 0.76498 1.00000 2.500 2.750 1.356
280 -0.31861 0.77395 1.00000 2.750 3.000 1.333
281 -0.32173 0.78312 1.00000 3.000 3.250 1.338
282 -0.32486 0.79244 1.00000 3.250 3.500 1.314
283 -0.32811 0.80197 1.00000 3.500 3.750 1.333
284 -0.33139 0.81169 1.00000 3.750 4.000 1.327
285 -0.33471 0.82155 1.00000 4.000 4.250 1.327
286 -0.33813 0.83170 1.00000 4.250 4.500 1.329
287 -0.34164 0.84204 1.00000 4.500 4.750 1.329
288 -0.34521 0.85262 1.00000 4.750 5.000 1.317
289 -0.34882 0.86348 1.00000 5.000 5.250 1.307
290 -0.35258 0.87460 1.00000 5.250 5.500 1.311
291 -0.35638 0.88595 1.00000 5.500 5.750 1.311
292 -0.36030 0.89752 1.00000 5.750 6.000 1.295
293 -0.36433 0.90936 1.00000 6.000 6.250 1.277
294 -0.36841 0.92149 1.00000 6.250 6.500 1.292
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