#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:56:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571648.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_1571648
loop_
_publ_author_name
'Prieto Otoya, Tayler D.'
'McQuaid, Kane T.'
'Paterson, Neil G.'
'Cardin, David J.'
'Kellett, Andrew'
'Cardin, Christine J.'
_publ_section_title
;
 Re-pairing DNA: binding of a ruthenium phi complex to a double mismatch.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9096
_journal_page_last               9103
_journal_paper_doi               10.1039/d4sc01448k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.2(C38 H26 N6 Ru), 0.4(F6 P), 0.2(C2 H3 N)'
_chemical_formula_sum            'C38 H26 F0.05 N6 P0.05 Ru'
_chemical_formula_weight         670.21
_chemical_name_common            '[Ru(phen)2phi](PF6)2'
_chemical_name_systematic
'bis(1,10-phenanthroline)-(phenanthrenediamine)-ruthenium hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g1mw1
_audit_creation_date             2023-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0083(4)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   15.17387(7)
_cell_length_b                   18.69703(8)
_cell_length_c                   16.12642(7)
_cell_measurement_reflns_used    142606
_cell_measurement_temperature    294.7(7)
_cell_measurement_theta_max      75.7210
_cell_measurement_theta_min      3.6000
_cell_volume                     4530.55(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -9.00   0.50    3.00    --  -47.90 120.00 104.00  150
  2  ω   -121.00 -53.00   0.50    3.00    --  -47.90-155.00-136.00  136
  3  ω     75.00 121.00   0.50    3.00    --   47.90 155.00 -99.00   92
  4  ω     31.00  94.00   0.50    3.00    --   47.90-120.00  19.00  126
  5  ω     50.00 116.00   0.50    3.00    --   47.90-155.00-136.00  132
  6  ω    -84.00 -15.00   0.50    3.00    --  -88.50 120.00 104.00  138
  7  ω   -160.00 -77.00   0.50    3.00    --  -88.50-120.00  19.00  166
  8  ω   -106.00 -28.00   0.50    3.00    --  -88.50 155.00 -99.00  156
  9  ω   -145.00 -53.00   0.50    3.00    --  -88.50-155.00-136.00  184
 10  ω     98.00 178.00   0.50    3.00    --  106.91 120.00 104.00  160
 11  ω     50.00 133.00   0.50    3.00    --  106.91-155.00-136.00  166
 12  ω     34.00 109.00   0.50    3.00    --  106.91-120.00  19.00  150
 13  ω     75.00 162.00   0.50    3.00    --  106.91 155.00 -99.00  174
 14  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-150.00  194
 15  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -60.00  194
 16  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -90.00  194
 17  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-180.00  194
 18  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00 150.00  176
 19  ω   -121.00 -31.00   0.50    3.00    --  -47.90 -60.00 -20.81  180
 20  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -43.00  19.59  176
 21  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00   0.00  194
 22  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 120.00  194
 23  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  60.00  194
 24  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  90.00  194
 25  ω   -106.00 -28.00   0.50    3.00    --  -47.90 155.00 -99.00  156
 26  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00-120.00  176
 27  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00  60.00  176
 28  ω     33.00 122.00   0.50    3.00    --   47.90  38.00-120.00  178
 29  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-158.83  190
 30  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00  76.23  190
 31  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00-142.08  190
 32  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-120.00  190
 33  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-150.00  190
 34  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -41.70  190
 35  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00   7.90  190
 36  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 -96.54  190
 37  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00  26.47  186
 38  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  89.35  186
 39  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -85.21  190
 40  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 154.61  190
 41  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00-172.88  186
 42  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -73.00 -78.80  188
 43  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  58.04  186
 44  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -23.09  190
 45  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00  90.00  190
 46  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00  37.75  190
 47  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -74.00 -54.78  188
 48  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-180.00  190
 49  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00   0.00  190
 50  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00  60.00  190
 51  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 -60.00  190
 52  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 143.62  190
 53  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 131.22  190
 54  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -74.00  48.12  188
 55  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 171.80  190
 56  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 120.00  190
 57  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00-113.34  186
 58  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00  -8.63  190
 59  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 -30.00  190
 60  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00  17.22  190
 61  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -73.00-137.78  188
 62  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  99.06  186
 63  ω     34.00 105.00   0.50    3.00    --  106.91 -77.00 -30.00  142
 64  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00-120.00  144
 65  ω     34.00 105.00   0.50    3.00    --  106.91 -77.00  30.00  142
 66  ω     34.00 112.00   0.50    3.00    --  106.91-125.00 120.00  156
 67  ω     34.00  71.00   0.50    3.00    --  106.91 -61.00  90.00   74
 68  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00-180.00  144
 69  ω     34.00 105.00   0.50    3.00    --  106.91 -77.00-150.00  142
 70  ω     34.00 112.00   0.50    3.00    --  106.91-125.00 -30.00  156
 71  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00 120.00  144
 72  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00  30.00  144
 73  ω     46.00 127.00   0.50    3.00    --  106.91-146.00  47.82  162
 74  ω     34.00  71.00   0.50    3.00    --  106.91 -61.00 -90.00   74
 75  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00-150.00  144
 76  ω     34.00  71.00   0.50    3.00    --  106.91 -61.00-120.00   74
 77  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -30.00  194
 78  ω   -121.00 -32.00   0.50    3.00    --  -47.90 -57.00  30.00  178
 79  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00 -60.00  176
 80  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  30.00  194
 81  ω   -121.00 -27.00   0.50    3.00    --  -47.90 -70.00 -13.34  188
 82  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 150.00  194
 83  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-120.00  194
 84  ω     24.00 121.00   0.50    3.00    --   47.90  77.00   0.00  194
 85  ω     32.00 121.00   0.50    3.00    --   47.90  57.00 120.00  178
 86  ω     32.00 121.00   0.50    3.00    --   47.90  57.00-120.00  178
 87  ω     32.00 121.00   0.50    3.00    --   47.90  57.00-180.00  178
 88  ω     33.00 123.00   0.50    3.00    --   47.90  19.00  90.00  180
 89  ω     33.00 123.00   0.50    3.00    --   47.90  19.00 -90.00  180
 90  ω     33.00 123.00   0.50    3.00    --   47.90  19.00   0.00  180
 91  ω     32.00 121.00   0.50    3.00    --   47.90  57.00 -60.00  178
 92  ω     32.00 121.00   0.50    3.00    --   47.90  57.00 150.00  178
 93  ω     32.00 121.00   0.50    3.00    --   47.90  57.00  60.00  178
 94  ω     32.00 121.00   0.50    3.00    --   47.90  57.00  90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315316000
_diffrn_orient_matrix_UB_12      -0.0370719000
_diffrn_orient_matrix_UB_13      0.0759560000
_diffrn_orient_matrix_UB_21      0.0312945000
_diffrn_orient_matrix_UB_22      -0.0726206000
_diffrn_orient_matrix_UB_23      -0.0303887000
_diffrn_orient_matrix_UB_31      0.0923888000
_diffrn_orient_matrix_UB_32      0.0120040000
_diffrn_orient_matrix_UB_33      0.0511212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            250622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.272
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.913
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8354
_reflns_number_total             9242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01448k2.cif
_cod_data_source_block           exp_tayler_auto
_cod_depositor_comments          'Adding full bibliography for 1571648.cif.'
_cod_database_code               1571648
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Clear plate'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00S(H00S), C00V(H00V), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01M(H01M)
2.b Idealised Me refined as rotating group:
 C01O(H01D,H01I,H01K)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.337
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.72957(2) 0.32082(2) 0.33894(2) 0.03963(13) Uani 1 1 d . . . . .
P002 P 1.03706(6) 0.23957(4) 0.49040(6) 0.0582(2) Uani 1 1 d . . . . .
P003 P 0.21210(8) 0.51684(7) 0.31533(7) 0.0787(3) Uani 1 1 d . . . . .
F004 F 0.93836(15) 0.21178(14) 0.45707(15) 0.0804(6) Uani 1 1 d . . . . .
N005 N 0.62951(15) 0.38896(12) 0.36814(14) 0.0441(5) Uani 1 1 d . . . . .
F006 F 1.0765(2) 0.17723(11) 0.4396(2) 0.0862(8) Uani 1 1 d . . . . .
N007 N 0.72483(16) 0.35217(12) 0.21854(15) 0.0446(5) Uani 1 1 d . . . . .
N008 N 0.74410(15) 0.27503(12) 0.45806(14) 0.0442(5) Uani 1 1 d . . . . .
N009 N 0.83207(18) 0.26935(14) 0.29956(16) 0.0448(5) Uani 1 1 d . . . . .
N00A N 0.64630(16) 0.23231(12) 0.31812(14) 0.0446(5) Uani 1 1 d . . . . .
F00B F 1.13412(16) 0.26878(14) 0.5225(2) 0.0946(8) Uani 1 1 d . . . . .
F00C F 1.0420(3) 0.19084(16) 0.57071(18) 0.1057(10) Uani 1 1 d . . . . .
N00D N 0.80318(16) 0.41129(12) 0.37610(15) 0.0451(5) Uani 1 1 d . . . . .
F00E F 0.99757(18) 0.30351(15) 0.53896(19) 0.0919(8) Uani 1 1 d . . . . .
F00F F 1.03107(19) 0.28868(14) 0.40930(18) 0.0924(7) Uani 1 1 d . . . . .
C00G C 0.70094(19) 0.21147(15) 0.46098(17) 0.0452(6) Uani 1 1 d . . . . .
C00H C 0.92395(18) 0.25075(15) 0.18652(19) 0.0466(6) Uani 1 1 d . . . . .
C00I C 0.84987(18) 0.28053(14) 0.22415(17) 0.0432(5) Uani 1 1 d . . . . .
C00J C 0.75257(19) 0.46734(14) 0.39807(17) 0.0449(6) Uani 1 1 d . . . . .
C00K C 0.9295(2) 0.4869(2) 0.4015(2) 0.0645(8) Uani 1 1 d . . . . .
H00K H 0.990359 0.492528 0.401320 0.077 Uiso 1 1 calc R U . . .
C00L C 0.5111(2) 0.49542(19) 0.4018(2) 0.0597(8) Uani 1 1 d . . . . .
H00L H 0.470781 0.530864 0.411479 0.072 Uiso 1 1 calc R U . . .
C00M C 0.7870(2) 0.33107(15) 0.1765(2) 0.0443(6) Uani 1 1 d . . . . .
C00N C 0.6467(2) 0.18910(15) 0.3859(2) 0.0473(7) Uani 1 1 d . . . . .
C00O C 0.8733(3) 0.32437(16) 0.0579(3) 0.0540(8) Uani 1 1 d . . . . .
C00P C 0.65886(19) 0.45535(14) 0.39265(17) 0.0435(6) Uani 1 1 d . . . . .
C00Q C 0.7054(3) 0.16845(18) 0.5329(2) 0.0563(8) Uani 1 1 d . . . . .
C00S C 0.7932(2) 0.29748(19) 0.52835(18) 0.0522(6) Uani 1 1 d . . . . .
H00S H 0.822146 0.341302 0.528006 0.063 Uiso 1 1 calc R U . . .
C00T C 0.6027(2) 0.51088(17) 0.41109(19) 0.0520(7) Uani 1 1 d . . . . .
C00U C 0.8006(2) 0.35148(15) 0.09253(18) 0.0481(6) Uani 1 1 d . . . . .
C00V C 0.4818(2) 0.4296(2) 0.3789(2) 0.0640(8) Uani 1 1 d . . . . .
H00V H 0.421473 0.419062 0.374598 0.077 Uiso 1 1 calc R U . . .
C00W C 0.9350(2) 0.27217(16) 0.1053(2) 0.0514(7) Uani 1 1 d . . . . .
C00X C 0.5968(2) 0.12571(16) 0.3840(2) 0.0567(7) Uani 1 1 d . . . . .
C00Y C 0.9827(2) 0.20158(18) 0.2303(2) 0.0575(7) Uani 1 1 d . . . . .
H00Y H 0.975518 0.188194 0.284507 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.5427(2) 0.37632(17) 0.3613(2) 0.0534(7) Uani 1 1 d . . . . .
H00Z H 0.521367 0.331230 0.344395 0.064 Uiso 1 1 calc R U . . .
C010 C 0.8902(2) 0.42223(17) 0.3783(2) 0.0563(7) Uani 1 1 d . . . . .
H010 H 0.925540 0.384955 0.363612 0.068 Uiso 1 1 calc R U . . .
C011 C 0.8029(2) 0.2577(2) 0.6025(2) 0.0637(8) Uani 1 1 d . . . . .
H011 H 0.838628 0.274746 0.649929 0.076 Uiso 1 1 calc R U . . .
C012 C 0.5951(2) 0.21387(17) 0.2463(2) 0.0546(7) Uani 1 1 d . . . . .
H012 H 0.594823 0.242810 0.199384 0.065 Uiso 1 1 calc R U . . .
C013 C 0.7882(2) 0.53466(16) 0.4222(2) 0.0553(7) Uani 1 1 d . . . . .
C014 C 0.8804(2) 0.54314(18) 0.4248(2) 0.0616(8) Uani 1 1 d . . . . .
H014 H 0.907790 0.586170 0.442009 0.074 Uiso 1 1 calc R U . . .
C015 C 0.7601(3) 0.1942(2) 0.6051(2) 0.0666(9) Uani 1 1 d . . . . .
H015 H 0.766609 0.167581 0.654266 0.080 Uiso 1 1 calc R U . . .
C016 C 0.7426(3) 0.39920(18) 0.0458(2) 0.0572(7) Uani 1 1 d . . . . .
C017 C 0.6411(3) 0.57825(17) 0.4358(2) 0.0624(8) Uani 1 1 d . . . . .
H017 H 0.604264 0.615480 0.447895 0.075 Uiso 1 1 calc R U . . .
C018 C 0.7291(3) 0.58947(16) 0.4420(2) 0.0662(9) Uani 1 1 d . . . . .
H018 H 0.752032 0.633913 0.459552 0.079 Uiso 1 1 calc R U . . .
C019 C 0.6048(3) 0.08316(19) 0.4584(3) 0.0741(10) Uani 1 1 d . . . . .
H019 H 0.573359 0.040445 0.457728 0.089 Uiso 1 1 calc R U . . .
C01A C 1.0055(3) 0.24150(19) 0.0692(3) 0.0654(9) Uani 1 1 d . . . . .
H01A H 1.013635 0.254258 0.015017 0.078 Uiso 1 1 calc R U . . .
C01B C 0.6565(3) 0.10303(19) 0.5292(2) 0.0690(9) Uani 1 1 d . . . . .
H01B H 0.660352 0.073854 0.576273 0.083 Uiso 1 1 calc R U . . .
C01C C 0.7570(3) 0.4201(2) -0.0331(2) 0.0694(10) Uani 1 1 d . . . . .
H01C H 0.717218 0.450830 -0.064321 0.083 Uiso 1 1 calc R U . . .
F01D F 0.1422(3) 0.4965(3) 0.2404(3) 0.1561(16) Uani 1 1 d . . . . .
C01E C 0.5430(3) 0.10828(18) 0.3092(3) 0.0669(9) Uani 1 1 d . . . . .
H01E H 0.507814 0.067377 0.305604 0.080 Uiso 1 1 calc R U . . .
C01F C 0.5427(2) 0.1525(2) 0.2407(2) 0.0646(8) Uani 1 1 d . . . . .
H01F H 0.507400 0.141297 0.190513 0.077 Uiso 1 1 calc R U . . .
C01G C 1.0517(3) 0.17289(18) 0.1928(3) 0.0659(11) Uani 1 1 d . . . . .
H01G H 1.090566 0.140126 0.221746 0.079 Uiso 1 1 calc R U . . .
C01H C 0.8863(3) 0.3486(3) -0.0216(2) 0.0748(11) Uani 1 1 d . . . . .
H01H H 0.934972 0.332013 -0.045148 0.090 Uiso 1 1 calc R U . . .
C01I C 0.3108(3) 0.2718(2) 0.3256(3) 0.0825(12) Uani 1 1 d . . . . .
C01J C 1.0626(3) 0.1929(2) 0.1128(3) 0.0696(11) Uani 1 1 d . . . . .
H01J H 1.108813 0.173427 0.087864 0.084 Uiso 1 1 calc R U . . .
N01K N 0.3809(3) 0.2688(3) 0.3123(3) 0.1091(14) Uani 1 1 d . . . . .
F01L F 0.2834(3) 0.5409(3) 0.3905(3) 0.1591(17) Uani 1 1 d . . . . .
C01M C 0.8296(4) 0.3956(2) -0.0652(2) 0.0822(12) Uani 1 1 d . . . . .
H01M H 0.840457 0.411253 -0.117526 0.099 Uiso 1 1 calc R U . . .
C01O C 0.2202(4) 0.2714(5) 0.3395(5) 0.138(3) Uani 1 1 d . . . . .
H01D H 0.200476 0.222963 0.343642 0.207 Uiso 1 1 calc R U . . .
H01I H 0.184341 0.294768 0.293639 0.207 Uiso 1 1 calc R U . . .
H01K H 0.214766 0.296355 0.390596 0.207 Uiso 1 1 calc R U . . .
F4 F 0.2132(7) 0.5886(3) 0.2757(4) 0.271(5) Uani 1 1 d . . . . .
H009 H 0.861(2) 0.2522(19) 0.323(2) 0.042(10) Uiso 1 1 d . . . . .
F5 F 0.2798(5) 0.4980(9) 0.2620(6) 0.377(8) Uani 1 1 d . . . . .
F8 F 0.2104(9) 0.4489(3) 0.3565(5) 0.354(8) Uani 1 1 d . . . . .
F9 F 0.1437(3) 0.5429(5) 0.3668(4) 0.256(4) Uani 1 1 d . . . . .
H007 H 0.680(2) 0.3818(17) 0.186(2) 0.051(8) Uiso 1 1 d . . . . .
H016 H 0.684(4) 0.402(3) 0.068(3) 0.098(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202318863 2024
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
N005 Ru01 N008 91.70(9) . . ?
N007 Ru01 N005 96.33(9) . . ?
N007 Ru01 N008 171.54(9) . . ?
N007 Ru01 N00A 97.82(9) . . ?
N007 Ru01 N00D 89.24(9) . . ?
N009 Ru01 N005 170.25(10) . . ?
N009 Ru01 N007 76.13(10) . . ?
N009 Ru01 N008 96.17(10) . . ?
N009 Ru01 N00A 92.72(9) . . ?
N009 Ru01 N00D 94.18(10) . . ?
N00A Ru01 N005 94.44(9) . . ?
N00A Ru01 N008 78.82(9) . . ?
N00D Ru01 N005 79.39(9) . . ?
N00D Ru01 N008 94.89(9) . . ?
N00D Ru01 N00A 171.14(9) . . ?
F006 P002 F004 89.48(15) . . ?
F006 P002 F00B 91.25(16) . . ?
F006 P002 F00E 178.32(18) . . ?
F006 P002 F00F 88.98(16) . . ?
F00B P002 F004 178.71(16) . . ?
F00B P002 F00E 88.66(15) . . ?
F00B P002 F00F 90.80(16) . . ?
F00C P002 F004 91.32(16) . . ?
F00C P002 F006 91.23(18) . . ?
F00C P002 F00B 89.72(17) . . ?
F00C P002 F00E 90.45(19) . . ?
F00C P002 F00F 179.43(18) . . ?
F00E P002 F004 90.58(14) . . ?
F00F P002 F004 88.15(15) . . ?
F00F P002 F00E 89.35(17) . . ?
F01D P003 F01L 177.6(3) . . ?
F4 P003 F01D 86.2(3) . . ?
F4 P003 F01L 91.4(3) . . ?
F4 P003 F9 89.7(6) . . ?
F5 P003 F01D 86.7(4) . . ?
F5 P003 F01L 93.3(4) . . ?
F5 P003 F4 85.1(7) . . ?
F5 P003 F9 174.8(8) . . ?
F8 P003 F01D 95.1(4) . . ?
F8 P003 F01L 87.3(4) . . ?
F8 P003 F4 177.8(6) . . ?
F8 P003 F5 96.8(8) . . ?
F8 P003 F9 88.4(7) . . ?
F9 P003 F01D 93.5(3) . . ?
F9 P003 F01L 86.3(3) . . ?
C00P N005 Ru01 113.85(18) . . ?
C00Z N005 Ru01 128.1(2) . . ?
C00Z N005 C00P 117.9(2) . . ?
Ru01 N007 H007 128(2) . . ?
C00M N007 Ru01 118.9(2) . . ?
C00M N007 H007 113(2) . . ?
C00G N008 Ru01 113.62(18) . . ?
C00S N008 Ru01 128.9(2) . . ?
C00S N008 C00G 117.4(2) . . ?
Ru01 N009 H009 125(3) . . ?
C00I N009 Ru01 119.4(2) . . ?
C00I N009 H009 115(3) . . ?
C00N N00A Ru01 114.10(19) . . ?
C012 N00A Ru01 127.4(2) . . ?
C012 N00A C00N 118.5(3) . . ?
C00J N00D Ru01 113.55(18) . . ?
C010 N00D Ru01 128.8(2) . . ?
C010 N00D C00J 117.6(2) . . ?
N008 C00G C00N 116.7(2) . . ?
N008 C00G C00Q 124.1(3) . . ?
C00Q C00G C00N 119.2(3) . . ?
C00W C00H C00I 118.6(3) . . ?
C00Y C00H C00I 120.9(3) . . ?
C00Y C00H C00W 120.5(3) . . ?
N009 C00I C00H 126.9(3) . . ?
N009 C00I C00M 112.7(2) . . ?
C00H C00I C00M 120.4(2) . . ?
N00D C00J C00P 116.8(2) . . ?
N00D C00J C013 123.2(3) . . ?
C013 C00J C00P 119.9(3) . . ?
C010 C00K H00K 119.4 . . ?
C014 C00K H00K 119.4 . . ?
C014 C00K C010 121.1(3) . . ?
C00T C00L H00L 119.9 . . ?
C00V C00L H00L 119.9 . . ?
C00V C00L C00T 120.1(3) . . ?
N007 C00M C00I 112.7(3) . . ?
N007 C00M C00U 128.1(3) . . ?
C00U C00M C00I 119.2(3) . . ?
N00A C00N C00G 116.4(3) . . ?
N00A C00N C00X 122.8(3) . . ?
C00X C00N C00G 120.8(3) . . ?
C00U C00O C00W 120.5(3) . . ?
C01H C00O C00U 117.9(4) . . ?
C01H C00O C00W 121.6(4) . . ?
N005 C00P C00J 116.3(2) . . ?
N005 C00P C00T 123.7(3) . . ?
C00T C00P C00J 120.0(3) . . ?
C00G C00Q C015 116.0(3) . . ?
C00G C00Q C01B 119.4(3) . . ?
C015 C00Q C01B 124.6(3) . . ?
N008 C00S H00S 118.7 . . ?
N008 C00S C011 122.6(3) . . ?
C011 C00S H00S 118.7 . . ?
C00L C00T C017 124.9(3) . . ?
C00P C00T C00L 116.5(3) . . ?
C00P C00T C017 118.6(3) . . ?
C00O C00U C00M 120.0(3) . . ?
C016 C00U C00M 120.8(3) . . ?
C016 C00U C00O 119.2(3) . . ?
C00L C00V H00V 120.0 . . ?
C00L C00V C00Z 120.0(3) . . ?
C00Z C00V H00V 120.0 . . ?
C00H C00W C00O 121.3(3) . . ?
C00H C00W C01A 117.8(3) . . ?
C01A C00W C00O 120.9(3) . . ?
C00N C00X C019 117.9(3) . . ?
C01E C00X C00N 117.7(3) . . ?
C01E C00X C019 124.4(3) . . ?
C00H C00Y H00Y 120.0 . . ?
C01G C00Y C00H 120.0(4) . . ?
C01G C00Y H00Y 120.0 . . ?
N005 C00Z C00V 121.7(3) . . ?
N005 C00Z H00Z 119.1 . . ?
C00V C00Z H00Z 119.1 . . ?
N00D C010 C00K 122.2(3) . . ?
N00D C010 H010 118.9 . . ?
C00K C010 H010 118.9 . . ?
C00S C011 H011 120.1 . . ?
C015 C011 C00S 119.8(3) . . ?
C015 C011 H011 120.1 . . ?
N00A C012 H012 119.2 . . ?
N00A C012 C01F 121.6(3) . . ?
C01F C012 H012 119.2 . . ?
C00J C013 C018 118.4(3) . . ?
C014 C013 C00J 117.0(3) . . ?
C014 C013 C018 124.6(3) . . ?
C00K C014 C013 118.9(3) . . ?
C00K C014 H014 120.6 . . ?
C013 C014 H014 120.6 . . ?
C00Q C015 H015 120.0 . . ?
C011 C015 C00Q 120.0(3) . . ?
C011 C015 H015 120.0 . . ?
C00U C016 H016 111(3) . . ?
C01C C016 C00U 120.7(4) . . ?
C01C C016 H016 125(3) . . ?
C00T C017 H017 119.2 . . ?
C018 C017 C00T 121.6(3) . . ?
C018 C017 H017 119.2 . . ?
C013 C018 H018 119.3 . . ?
C017 C018 C013 121.4(3) . . ?
C017 C018 H018 119.3 . . ?
C00X C019 H019 119.0 . . ?
C01B C019 C00X 122.0(3) . . ?
C01B C019 H019 119.0 . . ?
C00W C01A H01A 119.4 . . ?
C01J C01A C00W 121.1(4) . . ?
C01J C01A H01A 119.4 . . ?
C00Q C01B H01B 119.6 . . ?
C019 C01B C00Q 120.7(3) . . ?
C019 C01B H01B 119.6 . . ?
C016 C01C H01C 120.1 . . ?
C01M C01C C016 119.8(4) . . ?
C01M C01C H01C 120.1 . . ?
C00X C01E H01E 120.4 . . ?
C01F C01E C00X 119.2(3) . . ?
C01F C01E H01E 120.4 . . ?
C012 C01F H01F 119.9 . . ?
C01E C01F C012 120.3(3) . . ?
C01E C01F H01F 119.9 . . ?
C00Y C01G H01G 120.0 . . ?
C01J C01G C00Y 120.0(4) . . ?
C01J C01G H01G 120.0 . . ?
C00O C01H H01H 119.2 . . ?
C01M C01H C00O 121.7(4) . . ?
C01M C01H H01H 119.2 . . ?
N01K C01I C01O 176.2(6) . . ?
C01A C01J H01J 119.7 . . ?
C01G C01J C01A 120.6(4) . . ?
C01G C01J H01J 119.7 . . ?
C01C C01M H01M 119.7 . . ?
C01H C01M C01C 120.7(3) . . ?
C01H C01M H01M 119.7 . . ?
C01I C01O H01D 109.5 . . ?
C01I C01O H01I 109.5 . . ?
C01I C01O H01K 109.5 . . ?
H01D C01O H01I 109.5 . . ?
H01D C01O H01K 109.5 . . ?
H01I C01O H01K 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
Ru01 N005 2.086(2) . ?
Ru01 N007 2.020(2) . ?
Ru01 N008 2.086(2) . ?
Ru01 N009 2.006(3) . ?
Ru01 N00A 2.081(2) . ?
Ru01 N00D 2.069(2) . ?
P002 F004 1.605(2) . ?
P002 F006 1.589(3) . ?
P002 F00B 1.589(2) . ?
P002 F00C 1.577(3) . ?
P002 F00E 1.591(3) . ?
P002 F00F 1.590(3) . ?
P003 F01D 1.540(4) . ?
P003 F01L 1.574(4) . ?
P003 F4 1.488(5) . ?
P003 F5 1.471(6) . ?
P003 F8 1.435(5) . ?
P003 F9 1.497(5) . ?
N005 C00P 1.359(4) . ?
N005 C00Z 1.328(4) . ?
N007 C00M 1.297(4) . ?
N007 H007 0.97(3) . ?
N008 C00G 1.361(4) . ?
N008 C00S 1.335(4) . ?
N009 C00I 1.299(4) . ?
N009 H009 0.62(4) . ?
N00A C00N 1.359(4) . ?
N00A C012 1.346(4) . ?
N00D C00J 1.375(4) . ?
N00D C010 1.331(4) . ?
C00G C00N 1.428(4) . ?
C00G C00Q 1.406(4) . ?
C00H C00I 1.460(4) . ?
C00H C00W 1.402(4) . ?
C00H C00Y 1.401(5) . ?
C00I C00M 1.479(4) . ?
C00J C00P 1.430(4) . ?
C00J C013 1.403(4) . ?
C00K H00K 0.9300 . ?
C00K C010 1.377(5) . ?
C00K C014 1.371(5) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.407(5) . ?
C00L C00V 1.342(5) . ?
C00M C00U 1.449(4) . ?
C00N C00X 1.404(4) . ?
C00O C00U 1.400(5) . ?
C00O C00W 1.488(5) . ?
C00O C01H 1.398(5) . ?
C00P C00T 1.401(4) . ?
C00Q C015 1.416(6) . ?
C00Q C01B 1.428(5) . ?
C00S H00S 0.9300 . ?
C00S C011 1.398(5) . ?
C00T C017 1.421(5) . ?
C00U C016 1.397(5) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.414(5) . ?
C00W C01A 1.409(4) . ?
C00X C019 1.431(5) . ?
C00X C01E 1.398(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C01G 1.388(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C015 1.357(6) . ?
C012 H012 0.9300 . ?
C012 C01F 1.391(5) . ?
C013 C014 1.403(5) . ?
C013 C018 1.427(5) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01C 1.377(5) . ?
C016 H016 1.00(5) . ?
C017 H017 0.9300 . ?
C017 C018 1.342(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.344(6) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.379(6) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01M 1.360(6) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.379(6) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01J 1.375(7) . ?
C01H H01H 0.9300 . ?
C01H C01M 1.355(7) . ?
C01I N01K 1.116(6) . ?
C01I C01O 1.423(7) . ?
C01J H01J 0.9300 . ?
C01M H01M 0.9300 . ?
C01O H01D 0.9600 . ?
C01O H01I 0.9600 . ?
C01O H01K 0.9600 . ?
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
Ru01 N005 C00P C00J -2.5(3) . . . . ?
Ru01 N005 C00P C00T 176.6(2) . . . . ?
Ru01 N005 C00Z C00V -176.1(2) . . . . ?
Ru01 N007 C00M C00I 4.8(3) . . . . ?
Ru01 N007 C00M C00U -174.6(2) . . . . ?
Ru01 N008 C00G C00N -5.5(3) . . . . ?
Ru01 N008 C00G C00Q 175.9(2) . . . . ?
Ru01 N008 C00S C011 -174.1(2) . . . . ?
Ru01 N009 C00I C00H 176.7(2) . . . . ?
Ru01 N009 C00I C00M -1.2(3) . . . . ?
Ru01 N00A C00N C00G 1.9(3) . . . . ?
Ru01 N00A C00N C00X -178.3(2) . . . . ?
Ru01 N00A C012 C01F 179.5(2) . . . . ?
Ru01 N00D C00J C00P 0.3(3) . . . . ?
Ru01 N00D C00J C013 -177.5(2) . . . . ?
Ru01 N00D C010 C00K 177.2(2) . . . . ?
N005 C00P C00T C00L -1.0(4) . . . . ?
N005 C00P C00T C017 -179.7(3) . . . . ?
N007 C00M C00U C00O 178.4(3) . . . . ?
N007 C00M C00U C016 -0.5(5) . . . . ?
N008 C00G C00N N00A 2.4(4) . . . . ?
N008 C00G C00N C00X -177.4(3) . . . . ?
N008 C00G C00Q C015 -1.1(4) . . . . ?
N008 C00G C00Q C01B 179.3(3) . . . . ?
N008 C00S C011 C015 -1.2(5) . . . . ?
N009 C00I C00M N007 -2.3(4) . . . . ?
N009 C00I C00M C00U 177.2(3) . . . . ?
N00A C00N C00X C019 177.9(3) . . . . ?
N00A C00N C00X C01E -1.8(5) . . . . ?
N00A C012 C01F C01E -0.8(5) . . . . ?
N00D C00J C00P N005 1.5(4) . . . . ?
N00D C00J C00P C00T -177.7(2) . . . . ?
N00D C00J C013 C014 -1.1(4) . . . . ?
N00D C00J C013 C018 178.7(3) . . . . ?
C00G N008 C00S C011 1.4(4) . . . . ?
C00G C00N C00X C019 -2.3(5) . . . . ?
C00G C00N C00X C01E 178.0(3) . . . . ?
C00G C00Q C015 C011 1.3(5) . . . . ?
C00G C00Q C01B C019 -1.6(6) . . . . ?
C00H C00I C00M N007 179.6(3) . . . . ?
C00H C00I C00M C00U -0.9(4) . . . . ?
C00H C00W C01A C01J -1.0(5) . . . . ?
C00H C00Y C01G C01J 0.2(6) . . . . ?
C00I C00H C00W C00O 0.3(4) . . . . ?
C00I C00H C00W C01A -178.4(3) . . . . ?
C00I C00H C00Y C01G 178.8(3) . . . . ?
C00I C00M C00U C00O -1.0(4) . . . . ?
C00I C00M C00U C016 -179.9(3) . . . . ?
C00J N00D C010 C00K 0.0(4) . . . . ?
C00J C00P C00T C00L 178.1(3) . . . . ?
C00J C00P C00T C017 -0.6(4) . . . . ?
C00J C013 C014 C00K 2.0(5) . . . . ?
C00J C013 C018 C017 -1.8(5) . . . . ?
C00L C00T C017 C018 -178.8(3) . . . . ?
C00L C00V C00Z N005 1.3(5) . . . . ?
C00M C00U C016 C01C 178.2(3) . . . . ?
C00N N00A C012 C01F 0.6(5) . . . . ?
C00N C00G C00Q C015 -179.7(3) . . . . ?
C00N C00G C00Q C01B 0.7(5) . . . . ?
C00N C00X C019 C01B 1.5(6) . . . . ?
C00N C00X C01E C01F 1.6(5) . . . . ?
C00O C00U C016 C01C -0.6(5) . . . . ?
C00O C00W C01A C01J -179.7(3) . . . . ?
C00O C01H C01M C01C -1.0(7) . . . . ?
C00P N005 C00Z C00V -0.2(4) . . . . ?
C00P C00J C013 C014 -178.9(3) . . . . ?
C00P C00J C013 C018 0.9(4) . . . . ?
C00P C00T C017 C018 -0.3(5) . . . . ?
C00Q C00G C00N N00A -178.9(3) . . . . ?
C00Q C00G C00N C00X 1.2(4) . . . . ?
C00S N008 C00G C00N 178.3(3) . . . . ?
C00S N008 C00G C00Q -0.3(4) . . . . ?
C00S C011 C015 C00Q -0.3(5) . . . . ?
C00T C00L C00V C00Z -2.2(5) . . . . ?
C00T C017 C018 C013 1.5(6) . . . . ?
C00U C00O C00W C00H -2.3(5) . . . . ?
C00U C00O C00W C01A 176.4(3) . . . . ?
C00U C00O C01H C01M -1.4(6) . . . . ?
C00U C016 C01C C01M -1.8(6) . . . . ?
C00V C00L C00T C00P 2.0(5) . . . . ?
C00V C00L C00T C017 -179.4(4) . . . . ?
C00W C00H C00I N009 -176.6(3) . . . . ?
C00W C00H C00I C00M 1.2(4) . . . . ?
C00W C00H C00Y C01G -1.0(5) . . . . ?
C00W C00O C00U C00M 2.6(5) . . . . ?
C00W C00O C00U C016 -178.6(3) . . . . ?
C00W C00O C01H C01M 179.3(4) . . . . ?
C00W C01A C01J C01G 0.3(6) . . . . ?
C00X C019 C01B C00Q 0.4(6) . . . . ?
C00X C01E C01F C012 -0.3(5) . . . . ?
C00Y C00H C00I N009 3.6(5) . . . . ?
C00Y C00H C00I C00M -178.5(3) . . . . ?
C00Y C00H C00W C00O -179.9(3) . . . . ?
C00Y C00H C00W C01A 1.4(5) . . . . ?
C00Y C01G C01J C01A 0.1(6) . . . . ?
C00Z N005 C00P C00J -179.0(3) . . . . ?
C00Z N005 C00P C00T 0.1(4) . . . . ?
C010 N00D C00J C00P 177.9(3) . . . . ?
C010 N00D C00J C013 0.1(4) . . . . ?
C010 C00K C014 C013 -2.0(5) . . . . ?
C012 N00A C00N C00G -179.1(3) . . . . ?
C012 N00A C00N C00X 0.7(4) . . . . ?
C013 C00J C00P N005 179.4(2) . . . . ?
C013 C00J C00P C00T 0.3(4) . . . . ?
C014 C00K C010 N00D 1.0(5) . . . . ?
C014 C013 C018 C017 178.0(4) . . . . ?
C015 C00Q C01B C019 178.9(4) . . . . ?
C016 C01C C01M C01H 2.6(7) . . . . ?
C018 C013 C014 C00K -177.8(3) . . . . ?
C019 C00X C01E C01F -178.1(3) . . . . ?
C01B C00Q C015 C011 -179.1(4) . . . . ?
C01E C00X C019 C01B -178.8(4) . . . . ?
C01H C00O C00U C00M -176.7(3) . . . . ?
C01H C00O C00U C016 2.2(5) . . . . ?
C01H C00O C00W C00H 177.0(3) . . . . ?
C01H C00O C00W C01A -4.4(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 416.1 85.5 ?
2 -0.500 0.500 0.000 416.1 85.5 ?
