#------------------------------------------------------------------------------
#$Date: 2025-07-04 18:24:16 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575004.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_1575004
loop_
_publ_author_name
'Chen, Guo'
'Ding, Xiao-Lv'
'He, Piao'
'Cheng, Tao'
'Chen, Yang'
'Lin, Jian'
'Zhang, Xi'
'Zhao, Shan'
'Qiao, Na'
'Yi, Xiao-Yi'
_publ_section_title
;
 Understanding the factors governing the ammonia oxidation reaction by a
 mononuclear ruthenium complex
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7573
_journal_page_last               7578
_journal_paper_doi               10.1039/D4SC02360A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C27 H22 Cl N5 O Ru'
_chemical_formula_sum            'C27 H22 Cl N5 O Ru'
_chemical_formula_weight         569.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-01-30 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4383(4)
_cell_length_b                   15.9847(7)
_cell_length_c                   18.7749(8)
_cell_measurement_reflns_used    18840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7070
_cell_measurement_theta_min      2.3040
_cell_volume                     2832.5(2)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  47.00   0.50    3.99    --  -14.57  26.00 -75.00  152
  2  ω      2.00  48.00   0.50    3.99    --  -14.57  37.00-180.00   92
  3  ω     40.00  71.00   0.50    3.99    --   13.79 178.00 -90.00   62
  4  ω    -16.00  20.00   0.50    3.99    --  -14.57 -99.00  60.00   72
  5  ω     34.00  62.00   0.50    3.99    --   13.79-155.00 113.00   56
  6  ω    -22.00  12.00   0.50    3.99    --  -14.57 -99.00 120.00   68
;
_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      0.0229982000
_diffrn_orient_matrix_UB_12      0.0293364000
_diffrn_orient_matrix_UB_13      -0.0259175000
_diffrn_orient_matrix_UB_21      0.0098539000
_diffrn_orient_matrix_UB_22      0.0303367000
_diffrn_orient_matrix_UB_23      0.0270864000
_diffrn_orient_matrix_UB_31      0.0708848000
_diffrn_orient_matrix_UB_32      -0.0137231000
_diffrn_orient_matrix_UB_33      0.0045909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23862
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.709
_diffrn_reflns_theta_min         2.169
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         9572
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0878P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                6009
_reflns_number_total             9572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02360a2.cif
_cod_data_source_block           exp_526
_cod_database_code               1575004
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONIrCl
_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   0.936
_shelx_estimated_absorpt_t_min   0.688
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(5)
 0.49(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C11, C10, O1, C9, C7, C8, C6, C12, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Riding coordinates:
 C8(H8A,H8B,H8C)
4.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C18(H18), C26(H26), C21(H21), C24(H24), C19(H19), C25(H25), C2(H2),
 C20(H20), C1(H1), C17(H17), C15(H15), C3(H3), C16(H16), C14(H14), C4(H4)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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 2.655
_oxdiff_exptl_absorpt_empirical_full_min 0.463
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.74701(4) 0.66292(2) 0.78591(2) 0.04003(12) Uani 1 1 d . . . . .
Cl1 Cl 0.96763(14) 0.67910(12) 0.85117(8) 0.0611(4) Uani 1 1 d . . . . .
N4 N 0.5505(5) 0.6540(3) 0.7423(2) 0.0483(10) Uani 1 1 d . . . . .
N5 N 0.6198(4) 0.6689(3) 0.8752(2) 0.0444(10) Uani 1 1 d . . . . .
N1 N 0.7876(5) 0.5341(3) 0.7738(3) 0.0506(11) Uani 1 1 d . . . . .
N3 N 0.7577(6) 0.7883(3) 0.7528(2) 0.0486(9) Uani 1 1 d . . . . .
N2 N 0.8471(4) 0.6572(3) 0.6978(2) 0.0426(9) Uani 1 1 d . . . . .
C6 C 0.8932(6) 0.5852(4) 0.6679(3) 0.0490(12) Uani 1 1 d . . . . .
C27 C 0.6628(7) 0.6777(4) 0.9436(3) 0.0568(14) Uani 1 1 d . . . . .
H27 H 0.759350 0.679886 0.953438 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5281(7) 0.6459(4) 0.6731(3) 0.0583(15) Uani 1 1 d . . . . .
H18 H 0.604109 0.640600 0.641885 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5653(9) 0.6838(4) 1.0005(4) 0.0680(18) Uani 1 1 d . . . . .
H26 H 0.598333 0.690477 1.046848 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3006(6) 0.6604(4) 0.7622(4) 0.0631(17) Uani 1 1 d . . . . .
H21 H 0.225767 0.664619 0.794221 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4410(5) 0.6610(3) 0.7870(3) 0.0480(12) Uani 1 1 d . . . . .
C5 C 0.8605(6) 0.5133(4) 0.7138(4) 0.0558(14) Uani 1 1 d . . . . .
C24 C 0.3803(6) 0.6719(5) 0.9194(4) 0.0631(17) Uani 1 1 d . . . . .
H24 H 0.283473 0.669880 0.910416 0.076 Uiso 1 1 calc R U . . .
C7 C 0.9543(7) 0.6032(4) 0.6021(3) 0.0588(13) Uani 1 1 d . . . . .
C19 C 0.3889(7) 0.6455(5) 0.6473(4) 0.0696(18) Uani 1 1 d . . . . .
H19 H 0.374048 0.639417 0.598572 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4287(9) 0.6800(5) 0.9884(4) 0.077(2) Uani 1 1 d . . . . .
H25 H 0.364864 0.682681 1.026092 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4780(6) 0.6668(4) 0.8623(3) 0.0522(12) Uani 1 1 d . . . . .
C2 C 0.7788(11) 0.3899(5) 0.8065(6) 0.095(3) Uani 1 1 d . . . . .
H2 H 0.747115 0.348837 0.837785 0.115 Uiso 1 1 calc R U . . .
C9 C 0.9433(6) 0.6935(5) 0.5934(3) 0.0556(12) Uani 1 1 d . . . . .
C20 C 0.2746(8) 0.6536(5) 0.6909(5) 0.079(2) Uani 1 1 d . . . . .
H20 H 0.182777 0.654540 0.672881 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8235(6) 0.7999(4) 0.6865(3) 0.0517(13) Uani 1 1 d . . . . .
C1 C 0.7479(9) 0.4722(4) 0.8183(4) 0.0688(15) Uani 1 1 d . . . . .
H1 H 0.697050 0.486248 0.859038 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7027(10) 0.8538(4) 0.7858(4) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.652988 0.844713 0.827837 0.093 Uiso 1 1 calc R U . . .
C12 C 0.8755(6) 0.7234(4) 0.6547(3) 0.0485(11) Uani 1 1 d . . . . .
O1 O 0.9667(10) 0.8139(5) 0.5308(3) 0.140(3) Uani 1 1 d . . . . .
C8 C 1.0275(11) 0.5388(6) 0.5551(4) 0.105(3) Uani 1 1 d . . . . .
H8A H 1.128967 0.541937 0.557678 0.157 Uiso 1 1 d R U . . .
H8B H 0.996907 0.553347 0.507978 0.157 Uiso 1 1 d R U . . .
H8C H 0.997387 0.482907 0.566078 0.157 Uiso 1 1 d R U . . .
C15 C 0.7681(16) 0.9467(5) 0.6946(5) 0.126(5) Uani 1 1 d . . . . .
H15 H 0.765693 0.999526 0.673787 0.151 Uiso 1 1 calc R U . . .
C3 C 0.8586(9) 0.3686(5) 0.7467(6) 0.088(2) Uani 1 1 d . . . . .
H3 H 0.884952 0.313319 0.738970 0.106 Uiso 1 1 calc R U . . .
C16 C 0.7149(14) 0.9347(6) 0.7615(6) 0.118(4) Uani 1 1 d . . . . .
H16 H 0.687772 0.979728 0.789687 0.141 Uiso 1 1 calc R U . . .
C14 C 0.8265(9) 0.8785(4) 0.6575(4) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.867563 0.886861 0.613049 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8976(8) 0.4287(4) 0.7001(4) 0.0721(19) Uani 1 1 d . . . . .
H4 H 0.948319 0.414797 0.659277 0.087 Uiso 1 1 calc R U . . .
C10 C 0.9932(8) 0.7417(6) 0.5345(4) 0.079(2) Uani 1 1 d . . . . .
C11 C 1.095(2) 0.7077(10) 0.4779(7) 0.192(8) Uani 1 1 d . . . . .
H11A H 1.132283 0.654734 0.493232 0.289 Uiso 1 1 calc R U . . .
H11B H 1.171794 0.746449 0.471317 0.289 Uiso 1 1 calc R U . . .
H11C H 1.045431 0.700600 0.433727 0.289 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
N4 Ru1 Cl1 173.05(13) . . ?
N4 Ru1 N5 78.44(17) . . ?
N4 Ru1 N1 93.07(19) . . ?
N4 Ru1 N3 89.5(2) . . ?
N5 Ru1 Cl1 94.82(12) . . ?
N5 Ru1 N1 103.81(19) . . ?
N5 Ru1 N3 102.95(18) . . ?
N1 Ru1 Cl1 90.14(14) . . ?
N3 Ru1 Cl1 90.39(16) . . ?
N3 Ru1 N1 153.09(18) . . ?
N2 Ru1 Cl1 91.03(14) . . ?
N2 Ru1 N4 95.70(18) . . ?
N2 Ru1 N5 174.13(17) . . ?
N2 Ru1 N1 76.68(19) . . ?
N2 Ru1 N3 76.41(18) . . ?
C18 N4 Ru1 123.2(4) . . ?
C18 N4 C22 120.1(5) . . ?
C22 N4 Ru1 116.6(4) . . ?
C27 N5 Ru1 126.9(4) . . ?
C27 N5 C23 117.8(5) . . ?
C23 N5 Ru1 115.2(4) . . ?
C5 N1 Ru1 114.8(4) . . ?
C1 N1 Ru1 126.9(4) . . ?
C1 N1 C5 118.3(5) . . ?
C13 N3 Ru1 114.2(4) . . ?
C17 N3 Ru1 126.7(5) . . ?
C17 N3 C13 119.0(5) . . ?
C6 N2 Ru1 124.1(4) . . ?
C6 N2 C12 110.6(4) . . ?
C12 N2 Ru1 125.2(4) . . ?
N2 C6 C5 110.8(5) . . ?
N2 C6 C7 109.0(5) . . ?
C7 C6 C5 140.2(6) . . ?
N5 C27 H27 119.1 . . ?
N5 C27 C26 121.9(6) . . ?
C26 C27 H27 119.0 . . ?
N4 C18 H18 120.3 . . ?
N4 C18 C19 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(7) . . ?
C25 C26 H26 119.8 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(7) . . ?
N4 C22 C21 121.5(6) . . ?
N4 C22 C23 115.3(5) . . ?
C21 C22 C23 123.2(6) . . ?
N1 C5 C6 113.6(5) . . ?
N1 C5 C4 120.4(6) . . ?
C4 C5 C6 126.0(6) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C6 C7 C9 106.0(5) . . ?
C6 C7 C8 124.2(7) . . ?
C9 C7 C8 129.7(6) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(7) . . ?
C20 C19 H19 118.8 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N5 C23 C22 114.2(5) . . ?
N5 C23 C24 120.2(5) . . ?
C24 C23 C22 125.5(5) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(8) . . ?
C3 C2 H2 120.6 . . ?
C12 C9 C7 106.1(5) . . ?
C12 C9 C10 127.1(7) . . ?
C10 C9 C7 126.7(6) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 C21 117.0(6) . . ?
C19 C20 H20 121.5 . . ?
N3 C13 C12 113.9(5) . . ?
C14 C13 N3 118.8(6) . . ?
C14 C13 C12 127.2(6) . . ?
N1 C1 C2 123.2(8) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N3 C17 H17 118.1 . . ?
N3 C17 C16 123.7(8) . . ?
C16 C17 H17 118.1 . . ?
N2 C12 C9 108.3(5) . . ?
N2 C12 C13 110.3(5) . . ?
C9 C12 C13 141.4(6) . . ?
C7 C8 H8A 112.9 . . ?
C7 C8 H8B 103.5 . . ?
C7 C8 H8C 111.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C14 C15 H15 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.1 . . ?
C17 C16 H16 121.0 . . ?
C15 C16 C17 117.9(8) . . ?
C15 C16 H16 121.0 . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(8) . . ?
C3 C4 H4 120.3 . . ?
C9 C10 C11 123.6(9) . . ?
O1 C10 C9 120.1(7) . . ?
O1 C10 C11 116.0(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 Cl1 2.4297(14) . ?
Ru1 N4 2.033(5) . ?
Ru1 N5 2.065(4) . ?
Ru1 N1 2.107(5) . ?
Ru1 N3 2.101(4) . ?
Ru1 N2 1.907(4) . ?
N4 C18 1.323(7) . ?
N4 C22 1.336(7) . ?
N5 C27 1.355(7) . ?
N5 C23 1.360(7) . ?
N1 C5 1.362(8) . ?
N1 C1 1.348(8) . ?
N3 C13 1.403(7) . ?
N3 C17 1.323(8) . ?
N2 C6 1.352(7) . ?
N2 C12 1.358(7) . ?
C6 C5 1.469(9) . ?
C6 C7 1.394(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.413(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.311(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(8) . ?
C21 C20 1.366(11) . ?
C22 C23 1.460(8) . ?
C5 C4 1.420(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(11) . ?
C24 C23 1.417(8) . ?
C7 C9 1.456(10) . ?
C7 C8 1.521(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(11) . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.365(10) . ?
C2 C3 1.395(13) . ?
C9 C12 1.402(8) . ?
C9 C10 1.426(9) . ?
C20 H20 0.9300 . ?
C13 C12 1.446(8) . ?
C13 C14 1.370(9) . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.375(11) . ?
O1 C10 1.184(11) . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9599 . ?
C15 H15 0.9300 . ?
C15 C16 1.366(14) . ?
C15 C14 1.406(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(11) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C10 C11 1.533(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
Ru1 N4 C18 C19 -176.0(5) . . . . ?
Ru1 N4 C22 C21 176.5(5) . . . . ?
Ru1 N4 C22 C23 -5.3(6) . . . . ?
Ru1 N5 C27 C26 177.9(5) . . . . ?
Ru1 N5 C23 C22 -0.3(7) . . . . ?
Ru1 N5 C23 C24 -178.9(5) . . . . ?
Ru1 N1 C5 C6 -1.6(6) . . . . ?
Ru1 N1 C5 C4 178.5(5) . . . . ?
Ru1 N1 C1 C2 -180.0(7) . . . . ?
Ru1 N3 C13 C12 -1.9(6) . . . . ?
Ru1 N3 C13 C14 175.2(6) . . . . ?
Ru1 N3 C17 C16 179.3(9) . . . . ?
Ru1 N2 C6 C5 -2.2(7) . . . . ?
Ru1 N2 C6 C7 176.5(4) . . . . ?
Ru1 N2 C12 C9 -176.6(4) . . . . ?
Ru1 N2 C12 C13 2.1(7) . . . . ?
N4 C18 C19 C20 0.4(11) . . . . ?
N4 C22 C23 N5 3.6(8) . . . . ?
N4 C22 C23 C24 -177.9(6) . . . . ?
N5 C27 C26 C25 0.8(11) . . . . ?
N1 C5 C4 C3 0.7(11) . . . . ?
N3 C13 C12 N2 0.1(7) . . . . ?
N3 C13 C12 C9 178.2(7) . . . . ?
N3 C13 C14 C15 1.7(13) . . . . ?
N3 C17 C16 C15 10(2) . . . . ?
N2 C6 C5 N1 2.3(7) . . . . ?
N2 C6 C5 C4 -177.8(6) . . . . ?
N2 C6 C7 C9 0.4(7) . . . . ?
N2 C6 C7 C8 175.4(7) . . . . ?
C6 N2 C12 C9 0.1(7) . . . . ?
C6 N2 C12 C13 178.9(5) . . . . ?
C6 C5 C4 C3 -179.1(7) . . . . ?
C6 C7 C9 C12 -0.3(7) . . . . ?
C6 C7 C9 C10 179.1(6) . . . . ?
C27 N5 C23 C22 177.3(5) . . . . ?
C27 N5 C23 C24 -1.3(9) . . . . ?
C27 C26 C25 C24 -1.5(12) . . . . ?
C18 N4 C22 C21 -0.2(9) . . . . ?
C18 N4 C22 C23 178.1(6) . . . . ?
C18 C19 C20 C21 -1.5(12) . . . . ?
C21 C22 C23 N5 -178.1(6) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 N4 C18 C19 0.4(10) . . . . ?
C22 C21 C20 C19 1.7(11) . . . . ?
C5 N1 C1 C2 0.8(11) . . . . ?
C5 C6 C7 C9 178.5(7) . . . . ?
C5 C6 C7 C8 -6.6(13) . . . . ?
C7 C6 C5 N1 -175.7(7) . . . . ?
C7 C6 C5 C4 4.1(12) . . . . ?
C7 C9 C12 N2 0.1(7) . . . . ?
C7 C9 C12 C13 -178.0(8) . . . . ?
C7 C9 C10 O1 173.2(9) . . . . ?
C7 C9 C10 C11 -13.7(15) . . . . ?
C25 C24 C23 N5 0.6(11) . . . . ?
C25 C24 C23 C22 -177.8(6) . . . . ?
C23 N5 C27 C26 0.6(9) . . . . ?
C23 C24 C25 C26 0.8(12) . . . . ?
C2 C3 C4 C5 2.0(13) . . . . ?
C20 C21 C22 N4 -0.9(10) . . . . ?
C20 C21 C22 C23 -179.0(7) . . . . ?
C13 N3 C17 C16 -4.9(13) . . . . ?
C1 N1 C5 C6 177.7(6) . . . . ?
C1 N1 C5 C4 -2.1(9) . . . . ?
C1 C2 C3 C4 -3.3(14) . . . . ?
C17 N3 C13 C12 -178.2(7) . . . . ?
C17 N3 C13 C14 -1.1(10) . . . . ?
C12 N2 C6 C5 -179.0(5) . . . . ?
C12 N2 C6 C7 -0.4(7) . . . . ?
C12 C9 C10 O1 -7.5(13) . . . . ?
C12 C9 C10 C11 165.5(11) . . . . ?
C12 C13 C14 C15 178.4(9) . . . . ?
C8 C7 C9 C12 -174.9(8) . . . . ?
C8 C7 C9 C10 4.4(13) . . . . ?
C3 C2 C1 N1 1.9(14) . . . . ?
C16 C15 C14 C13 3(2) . . . . ?
C14 C13 C12 N2 -176.7(7) . . . . ?
C14 C13 C12 C9 1.4(13) . . . . ?
C14 C15 C16 C17 -9(2) . . . . ?
C10 C9 C12 N2 -179.3(6) . . . . ?
C10 C9 C12 C13 2.6(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(5)
2 0.49(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 0.043 0.035 0.466 142.3 43.5 ?
2 -0.043 0.535 0.034 142.3 43.4 ?
3 0.457 -0.035 -0.034 142.3 43.1 ?
4 0.543 0.465 0.534 142.3 43.5 ?
