#------------------------------------------------------------------------------
#$Date: 2023-08-30 04:11:34 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247263.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_7247263
loop_
_publ_author_name
'Mukherjee, Aparajita'
'Datta, Sayanti'
'Richmond, Michael G.'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Ruthenium complexes of 1,4-diazabutadiene ligands with a cis-RuCl2 moiety
 for catalytic acceptorless dehydrogenation of alcohols: DFT evidence of
 chemically non-innocent ligand participation
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              25660
_journal_page_last               25672
_journal_paper_doi               10.1039/D3RA04750D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C32 H29 Cl2 N4 O4 Ru'
_chemical_formula_sum            'C32 H32 Cl2 N4 O4 Ru'
_chemical_formula_weight         708.605
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.633(2)
_cell_angle_beta                 92.763(2)
_cell_angle_gamma                94.144(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4958(4)
_cell_length_b                   13.5516(5)
_cell_length_c                   13.8771(5)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.55
_cell_volume                     1860.14(12)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29175
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9857
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             722.501
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.2998
_refine_diff_density_min         -1.1771
_refine_diff_density_rms         0.1617
_refine_ls_d_res_high            0.7680
_refine_ls_d_res_low             13.1123
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0270
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4593
_reflns_number_total             8468
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra04750d2.cif
_cod_data_source_block           SB_AM_15FP-1
_cod_original_formula_sum        'C32 H32 Cl2 N4 O4 Ru1'
_cod_database_code               7247263
_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. Others
 Fixed Sof: C34(0.33333) C33(0.33333) C15(0.33333)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C30(H30),
 C29(H29), C27(H27), C26(H26), C1(H1), C2(H2), C10(H10), C11(H11), C13(H13),
 C14(H14), C4(H4), C8(H8), C7(H7), C5(H5)
3.b Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C16(H16a,H16b,H16c), C32(H32a,H32b,H32c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.48790(4) 0.01876(4) 0.25825(3) 0.0516(2) Uani 1.000000 . .
Cl2 Cl 0.41571(15) 0.16327(12) 0.21157(10) 0.0630(4) Uani 1.000000 . .
Cl1 Cl 0.28723(13) -0.00692(13) 0.32718(10) 0.0623(4) Uani 1.000000 . .
O3 O 0.5251(5) -0.5231(4) 0.1081(4) 0.0838(14) Uani 1.000000 . .
O4 O 0.5403(6) 0.5123(4) 0.6553(3) 0.0918(15) Uani 1.000000 . .
N1 N 0.6558(5) 0.0312(3) 0.1915(3) 0.0521(11) Uani 1.000000 . .
O2 O -0.0270(5) -0.2768(4) -0.0866(4) 0.0999(16) Uani 1.000000 . .
N4 N 0.5640(4) 0.1030(4) 0.4036(3) 0.0503(11) Uani 1.000000 . .
N3 N 0.5587(4) -0.0963(4) 0.3062(3) 0.0483(11) Uani 1.000000 . .
C19 C 0.5508(6) -0.2055(4) 0.2508(4) 0.0553(14) Uani 1.000000 . .
N2 N 0.4382(4) -0.0762(4) 0.1104(3) 0.0533(11) Uani 1.000000 . .
C18 C 0.6255(5) 0.0471(5) 0.4485(4) 0.0589(15) Uani 1.000000 . .
H18 H 0.6682(5) 0.0769(5) 0.5128(4) 0.0707(18) Uiso 1.000000 R .
C17 C 0.6237(5) -0.0606(5) 0.3946(4) 0.0573(14) Uani 1.000000 . .
H17 H 0.6672(5) -0.1046(5) 0.4212(4) 0.0688(17) Uiso 1.000000 R .
C20 C 0.6595(6) -0.2593(5) 0.2320(5) 0.0665(17) Uani 1.000000 . .
H20 H 0.7409(6) -0.2242(5) 0.2511(5) 0.080(2) Uiso 1.000000 R .
C21 C 0.6438(7) -0.3649(5) 0.1847(5) 0.0751(19) Uani 1.000000 . .
H21 H 0.7160(7) -0.4017(5) 0.1729(5) 0.090(2) Uiso 1.000000 R .
C22 C 0.5249(7) -0.4188(5) 0.1538(5) 0.0651(16) Uani 1.000000 . .
C23 C 0.4196(6) -0.3640(5) 0.1722(5) 0.0657(16) Uani 1.000000 . .
H23 H 0.3384(6) -0.3993(5) 0.1524(5) 0.0789(19) Uiso 1.000000 R .
C24 C 0.4314(6) -0.2577(5) 0.2192(5) 0.0619(15) Uani 1.000000 . .
H24 H 0.3589(6) -0.2212(5) 0.2297(5) 0.0743(19) Uiso 1.000000 R .
C31 C 0.4065(8) -0.5823(6) 0.0906(7) 0.101(2) Uani 1.000000 . .
H31a H 0.363(3) -0.565(3) 0.1524(13) 0.151(4) Uiso 1.000000 GR .
H31b H 0.355(2) -0.567(3) 0.039(3) 0.151(4) Uiso 1.000000 GR .
H31c H 0.4194(8) -0.6554(6) 0.069(4) 0.151(4) Uiso 1.000000 GR .
C25 C 0.5585(6) 0.2103(5) 0.4621(4) 0.0560(14) Uani 1.000000 . .
C30 C 0.4436(6) 0.2531(5) 0.4659(4) 0.0657(16) Uani 1.000000 . .
H30 H 0.3724(6) 0.2149(5) 0.4249(4) 0.0788(19) Uiso 1.000000 R .
C29 C 0.4340(7) 0.3531(5) 0.5307(5) 0.0704(17) Uani 1.000000 . .
H29 H 0.3551(7) 0.3807(5) 0.5351(5) 0.084(2) Uiso 1.000000 R .
C28 C 0.5405(8) 0.4132(5) 0.5896(5) 0.0717(18) Uani 1.000000 . .
C27 C 0.6552(7) 0.3696(6) 0.5828(5) 0.0774(19) Uani 1.000000 . .
H27 H 0.7272(7) 0.4085(6) 0.6220(5) 0.093(2) Uiso 1.000000 R .
C26 C 0.6659(6) 0.2689(5) 0.5188(4) 0.0644(16) Uani 1.000000 . .
H26 H 0.7447(6) 0.2410(5) 0.5141(4) 0.0772(19) Uiso 1.000000 R .
C32 C 0.4212(9) 0.5585(6) 0.6684(6) 0.100(3) Uani 1.000000 . .
C1 C 0.6510(6) -0.0307(5) 0.0964(4) 0.0583(15) Uani 1.000000 . .
H1 H 0.7232(6) -0.0365(5) 0.0594(4) 0.0699(18) Uiso 1.000000 R .
C2 C 0.5330(6) -0.0883(5) 0.0519(4) 0.0587(15) Uani 1.000000 . .
H2 H 0.5237(6) -0.1324(5) -0.0154(4) 0.0704(18) Uiso 1.000000 R .
C9 C 0.3177(5) -0.1291(5) 0.0649(4) 0.0538(14) Uani 1.000000 . .
C10 C 0.2101(6) -0.0750(5) 0.0844(4) 0.0611(15) Uani 1.000000 . .
H10 H 0.2158(6) -0.0075(5) 0.1306(4) 0.0733(18) Uiso 1.000000 R .
C11 C 0.0926(6) -0.1233(6) 0.0338(5) 0.0697(17) Uani 1.000000 . .
H11 H 0.0198(6) -0.0872(6) 0.0454(5) 0.084(2) Uiso 1.000000 R .
C12 C 0.0836(7) -0.2238(6) -0.0332(5) 0.0738(18) Uani 1.000000 . .
C13 C 0.1913(7) -0.2777(5) -0.0505(5) 0.0792(19) Uani 1.000000 . .
H13 H 0.1846(7) -0.3461(5) -0.0948(5) 0.095(2) Uiso 1.000000 R .
C14 C 0.3078(6) -0.2313(5) -0.0029(5) 0.0665(16) Uani 1.000000 . .
H14 H 0.3802(6) -0.2677(5) -0.0156(5) 0.0799(19) Uiso 1.000000 R .
C16 C -0.1390(8) -0.2230(7) -0.0758(9) 0.135(4) Uani 1.000000 . .
H16a H -0.168(4) -0.214(5) -0.009(2) 0.203(6) Uiso 1.000000 GR .
H16b H -0.120(2) -0.156(3) -0.084(6) 0.203(6) Uiso 1.000000 GR .
H16c H -0.205(3) -0.263(3) -0.127(4) 0.203(6) Uiso 1.000000 GR .
C3 C 0.7673(6) 0.0955(5) 0.2385(4) 0.0599(15) Uani 1.000000 . .
C4 C 0.7607(7) 0.2005(6) 0.2751(5) 0.0797(19) Uani 1.000000 . .
H4 H 0.6824(7) 0.2282(6) 0.2732(5) 0.096(2) Uiso 1.000000 R .
C5 C 0.8697(10) 0.2652(7) 0.3147(6) 0.102(3) Uani 1.000000 . .
C6 C 0.9870(10) 0.2226(10) 0.3167(6) 0.111(3) Uani 1.000000 . .
O1 O 1.1144(9) 0.2772(7) 0.3581(6) 0.167(3) Uani 1.000000 . .
C15 C 1.165(2) 0.354(2) 0.3480(19) 0.083(6) Uiso 0.333330 . P
C7 C 0.9908(8) 0.1192(10) 0.2819(7) 0.112(3) Uani 1.000000 . .
C8 C 0.8810(7) 0.0538(7) 0.2418(6) 0.089(2) Uani 1.000000 . .
H8 H 0.8845(7) -0.0183(7) 0.2172(6) 0.107(3) Uiso 1.000000 R .
H32a H 0.392(3) 0.568(4) 0.6059(15) 0.150(4) Uiso 1.000000 GR .
H32b H 0.3590(18) 0.513(2) 0.686(4) 0.150(4) Uiso 1.000000 GR .
H32c H 0.4332(15) 0.625(2) 0.722(3) 0.150(4) Uiso 1.000000 GR .
C33 C 1.113(2) 0.3896(18) 0.3766(17) 0.071(6) Uiso 0.333330 . P
H7 H 1.0684(8) 0.0909(10) 0.2847(7) 0.135(4) Uiso 1.000000 R .
H5 H 0.8660(10) 0.3372(7) 0.3401(6) 0.122(3) Uiso 1.000000 R .
C34 C 1.055(2) 0.337(2) 0.3510(17) 0.070(6) Uiso 0.333330 . P
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Cl1 Ru1 Cl2 91.26(5) . . ?
N1 Ru1 Cl2 90.12(11) . . ?
N1 Ru1 Cl1 176.08(13) . . ?
N4 Ru1 Cl2 97.55(12) . . ?
N4 Ru1 Cl1 89.00(12) . . ?
N4 Ru1 N1 94.45(17) . . ?
N3 Ru1 Cl2 175.69(13) . . ?
N3 Ru1 Cl1 90.24(11) . . ?
N3 Ru1 N1 88.64(15) . . ?
N3 Ru1 N4 78.44(17) . . ?
N2 Ru1 Cl2 88.44(12) . . ?
N2 Ru1 Cl1 97.48(13) . . ?
N2 Ru1 N1 78.89(18) . . ?
N2 Ru1 N4 171.10(17) . . ?
N2 Ru1 N3 95.37(17) . . ?
C31 O3 C22 116.7(6) . . ?
C32 O4 C28 118.3(6) . . ?
C1 N1 Ru1 112.5(4) . . ?
C3 N1 Ru1 126.2(3) . . ?
C3 N1 C1 121.3(5) . . ?
C16 O2 C12 117.8(6) . . ?
C18 N4 Ru1 113.4(4) . . ?
C25 N4 Ru1 130.6(3) . . ?
C25 N4 C18 116.1(4) . . ?
C19 N3 Ru1 127.1(3) . . ?
C17 N3 Ru1 113.4(4) . . ?
C17 N3 C19 119.3(5) . . ?
C20 C19 N3 121.7(5) . . ?
C24 C19 N3 118.0(5) . . ?
C24 C19 C20 120.2(6) . . ?
C2 N2 Ru1 113.8(4) . . ?
C9 N2 Ru1 129.5(4) . . ?
C9 N2 C2 116.7(5) . . ?
H18 C18 N4 121.7(3) . . ?
C17 C18 N4 116.7(5) . . ?
C17 C18 H18 121.7(3) . . ?
C18 C17 N3 117.6(5) . . ?
H17 C17 N3 121.2(3) . . ?
H17 C17 C18 121.2(3) . . ?
H20 C20 C19 120.9(4) . . ?
C21 C20 C19 118.2(6) . . ?
C21 C20 H20 120.9(4) . . ?
H21 C21 C20 118.8(4) . . ?
C22 C21 C20 122.4(6) . . ?
C22 C21 H21 118.8(4) . . ?
C21 C22 O3 115.3(6) . . ?
C23 C22 O3 126.4(7) . . ?
C23 C22 C21 118.3(6) . . ?
H23 C23 C22 119.4(4) . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4(4) . . ?
C23 C24 C19 119.7(6) . . ?
H24 C24 C19 120.1(4) . . ?
H24 C24 C23 120.1(4) . . ?
H31a C31 O3 109.5 . . ?
H31b C31 O3 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O3 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C30 C25 N4 119.2(5) . . ?
C26 C25 N4 120.5(5) . . ?
C26 C25 C30 120.2(6) . . ?
H30 C30 C25 120.1(4) . . ?
C29 C30 C25 119.8(6) . . ?
C29 C30 H30 120.1(4) . . ?
H29 C29 C30 119.5(4) . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29 119.5(4) . . ?
C29 C28 O4 125.2(7) . . ?
C27 C28 O4 116.7(7) . . ?
C27 C28 C29 118.2(6) . . ?
H27 C27 C28 119.3(4) . . ?
C26 C27 C28 121.4(7) . . ?
C26 C27 H27 119.3(4) . . ?
C27 C26 C25 119.3(6) . . ?
H26 C26 C25 120.3(4) . . ?
H26 C26 C27 120.3(4) . . ?
H32a C32 O4 109.5 . . ?
H32b C32 O4 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 O4 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H1 C1 N1 120.9(3) . . ?
C2 C1 N1 118.3(5) . . ?
C2 C1 H1 120.9(3) . . ?
C1 C2 N2 116.2(5) . . ?
H2 C2 N2 121.9(3) . . ?
H2 C2 C1 121.9(3) . . ?
C10 C9 N2 118.4(5) . . ?
C14 C9 N2 121.4(5) . . ?
C14 C9 C10 120.2(6) . . ?
H10 C10 C9 120.5(4) . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.5(4) . . ?
H11 C11 C10 119.7(4) . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.7(4) . . ?
C11 C12 O2 124.6(7) . . ?
C13 C12 O2 115.6(7) . . ?
C13 C12 C11 119.8(6) . . ?
H13 C13 C12 119.7(4) . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.7(4) . . ?
C13 C14 C9 119.9(6) . . ?
H14 C14 C9 120.1(4) . . ?
H14 C14 C13 120.1(4) . . ?
H16a C16 O2 109.5 . . ?
H16b C16 O2 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 O2 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C4 C3 N1 118.5(6) . . ?
C8 C3 N1 120.5(6) . . ?
C8 C3 C4 120.8(7) . . ?
H4 C4 C3 120.2(4) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2(6) . . ?
C6 C5 C4 119.7(8) . . ?
H5 C5 C4 120.1(6) . . ?
H5 C5 C6 120.1(6) . . ?
O1 C6 C5 128.6(11) . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 O1 111.7(11) . . ?
C34 C6 C5 88.1(12) . . ?
C34 C6 O1 41.6(8) . . ?
C34 C6 C7 151.4(13) . . ?
C15 O1 C6 129.5(16) . . ?
C33 O1 C6 110.5(14) . . ?
C33 O1 C15 32.8(13) . . ?
C34 O1 C6 74.2(17) . . ?
C34 O1 C15 61.9(18) . . ?
C34 O1 C33 36.4(13) . . ?
C33 C15 O1 94(3) . . ?
C34 C15 O1 55.1(17) . . ?
C34 C15 C33 48(2) . . ?
C8 C7 C6 120.8(9) . . ?
H7 C7 C6 119.6(6) . . ?
H7 C7 C8 119.6(6) . . ?
C7 C8 C3 119.5(8) . . ?
H8 C8 C3 120.3(5) . . ?
H8 C8 C7 120.3(6) . . ?
C15 C33 O1 54(2) . . ?
C34 C33 O1 47.7(19) . . ?
C34 C33 C15 89(4) . . ?
O1 C34 C6 64.2(15) . . ?
C15 C34 C6 122(3) . . ?
C15 C34 O1 63.0(18) . . ?
C33 C34 C6 160(3) . . ?
C33 C34 O1 96(3) . . ?
C33 C34 C15 43(2) . . ?
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 Cl2 2.4096(14) . ?
Ru1 Cl1 2.4027(14) . ?
Ru1 N1 2.051(5) . ?
Ru1 N4 2.062(4) . ?
Ru1 N3 2.051(4) . ?
Ru1 N2 2.062(4) . ?
O3 C22 1.352(8) . ?
O3 C31 1.398(8) . ?
O4 C28 1.362(7) . ?
O4 C32 1.431(8) . ?
N1 C1 1.314(6) . ?
N1 C3 1.403(7) . ?
O2 C12 1.367(8) . ?
O2 C16 1.416(9) . ?
N4 C18 1.309(7) . ?
N4 C25 1.428(7) . ?
N3 C19 1.428(7) . ?
N3 C17 1.303(6) . ?
C19 C20 1.388(8) . ?
C19 C24 1.373(8) . ?
N2 C2 1.301(7) . ?
N2 C9 1.420(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.409(8) . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 C23 1.365(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(8) . ?
C24 H24 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C25 C30 1.372(8) . ?
C25 C26 1.380(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(9) . ?
C28 C27 1.373(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(8) . ?
C26 H26 0.9300 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.416(8) . ?
C2 H2 0.9300 . ?
C9 C10 1.382(8) . ?
C9 C14 1.396(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(9) . ?
C12 C13 1.379(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(9) . ?
C14 H14 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C3 C4 1.358(9) . ?
C3 C8 1.362(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(10) . ?
C5 C6 1.400(12) . ?
C5 H5 0.9300 . ?
C6 O1 1.475(11) . ?
C6 C7 1.332(13) . ?
C6 C34 1.58(3) . ?
O1 C15 1.18(2) . ?
O1 C33 1.46(2) . ?
O1 C34 1.09(2) . ?
C15 C33 0.79(3) . ?
C15 C34 1.17(3) . ?
C7 C8 1.378(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C33 C34 0.87(2) . ?
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 N1 C1 C2 5.1(4) . . . . ?
Ru1 N1 C3 C4 -60.6(5) . . . . ?
Ru1 N1 C3 C8 123.3(5) . . . . ?
Ru1 N4 C18 C17 -3.7(4) . . . . ?
Ru1 N4 C25 C30 45.9(5) . . . . ?
Ru1 N4 C25 C26 -137.7(5) . . . . ?
Ru1 N3 C19 C20 123.7(4) . . . . ?
Ru1 N3 C19 C24 -58.6(4) . . . . ?
Ru1 N3 C17 C18 6.2(4) . . . . ?
Ru1 N2 C2 C1 -3.6(4) . . . . ?
Ru1 N2 C9 C10 45.2(4) . . . . ?
Ru1 N2 C9 C14 -138.6(5) . . . . ?
O3 C22 C21 C20 -179.9(5) . . . . ?
O3 C22 C23 C24 -179.9(6) . . . . ?
O4 C28 C29 C30 179.9(6) . . . . ?
O4 C28 C27 C26 179.5(5) . . . . ?
N1 C1 C2 N2 -1.1(5) . . . . ?
N1 C3 C4 C5 -175.4(6) . . . . ?
N1 C3 C8 C7 175.4(6) . . . . ?
O2 C12 C11 C10 -179.5(6) . . . . ?
O2 C12 C13 C14 178.5(6) . . . . ?
N4 C18 C17 N3 -1.7(6) . . . . ?
N4 C25 C30 C29 173.0(5) . . . . ?
N4 C25 C26 C27 -173.6(5) . . . . ?
N3 C19 C20 C21 175.6(5) . . . . ?
N3 C19 C24 C23 -175.4(5) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C24 C23 C22 -1.6(6) . . . . ?
N2 C9 C10 C11 174.9(5) . . . . ?
N2 C9 C14 C13 -175.8(6) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C25 C30 C29 C28 2.6(7) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C30 C29 C28 C27 -1.1(7) . . . . ?
C29 C28 C27 C26 0.5(7) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C9 C14 C13 C12 1.0(7) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 -1.2(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C8 C7 C6 -0.5(9) . . . . ?
C4 C5 C6 O1 -178.2(7) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C4 C5 C6 C34 171.4(11) . . . . ?
C5 C6 O1 C15 -46(2) . . . . ?
C5 C6 O1 C33 -14.3(13) . . . . ?
C5 C6 O1 C34 -15.8(15) . . . . ?
C5 C6 C7 C8 1.4(10) . . . . ?
C5 C6 C34 O1 167.7(19) . . . . ?
C5 C6 C34 C15 -165.3(16) . . . . ?
C5 C6 C34 C33 161(5) . . . . ?
C6 O1 C15 C33 64(3) . . . . ?
C6 O1 C15 C34 33(2) . . . . ?
C6 O1 C33 C15 -132(4) . . . . ?
C6 O1 C33 C34 -2(3) . . . . ?
C6 O1 C34 C15 -154(2) . . . . ?
C6 O1 C34 C33 178(2) . . . . ?
C6 C34 O1 C15 154.3(19) . . . . ?
C6 C34 O1 C33 -178(3) . . . . ?
C6 C34 C15 O1 -27(2) . . . . ?
C6 C34 C15 C33 -164(6) . . . . ?
C6 C34 C33 O1 6(6) . . . . ?
C6 C34 C33 C15 45(8) . . . . ?
O1 C15 C33 C34 -35(2) . . . . ?
O1 C15 C34 C33 136(4) . . . . ?
O1 C33 C15 C34 35(5) . . . . ?
O1 C33 C34 C15 -38(5) . . . . ?
O1 C34 C15 C33 -136(4) . . . . ?
O1 C34 C33 C15 38(3) . . . . ?
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 -0.811 -0.620 464.7 101.7 '2 Toluene'
