#------------------------------------------------------------------------------
#$Date: 2022-03-18 04:16:17 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244646.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_7244646
loop_
_publ_author_name
'Abate, Pedro O.'
'Peyrot, Analía M.'
'Fontrodona, Xavier'
'Romero, Isabel'
'Fagalde, Florencia'
'Katz, Néstor E.'
_publ_section_title
;
 New ruthenium polypyridyl complexes as potential sensors of acetonitrile
 and catalysts for water oxidation
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              8414
_journal_page_last               8422
_journal_paper_doi               10.1039/D1RA09455F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C29 H28 Cl N6 O2 Ru, Cl, 4(H2 O)'
_chemical_formula_sum            'C29 H36 Cl2 N6 O6 Ru'
_chemical_formula_weight         736.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.96(2)
_cell_angle_beta                 110.49(2)
_cell_angle_gamma                94.30(3)
_cell_formula_units_Z            2
_cell_length_a                   10.869(13)
_cell_length_b                   11.422(13)
_cell_length_c                   14.735(17)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.1367
_cell_measurement_theta_min      2.9058
_cell_volume                     1595(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator
'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            110330
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.89
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.604
_refine_diff_density_min         -2.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0445
_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)+(0.0495P)²+5.8501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                7188
_reflns_number_total             8564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra09455f2.cif
_cod_data_source_block           Ru_dmatrpy_dmobpy_Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1595.(3)
_cod_database_code               7244646
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.73987(2) 0.68324(2) 0.35735(2) 0.01214(7) Uani d . . . 1 . .
Cl Cl2 0.96905(7) 0.65051(7) 0.40949(6) 0.01614(14) Uani d . . . 1 . .
N N3 0.7913(2) 0.8329(2) 0.49565(19) 0.0132(5) Uani d . . . 1 . .
C C4 0.7975(3) 0.8274(3) 0.5870(2) 0.0157(5) Uani d . . . 1 . .
H H4 0.776891 0.747396 0.591218 0.019 Uiso calc U . R 1 . .
C C5 0.8330(3) 0.9343(3) 0.6758(2) 0.0180(6) Uani d . . . 1 . .
H H5 0.83617 0.927111 0.739055 0.022 Uiso calc U . R 1 . .
C C6 0.8638(3) 1.0521(3) 0.6703(2) 0.0182(6) Uani d . . . 1 . .
H H6 0.887259 1.126395 0.729537 0.022 Uiso calc U . R 1 . .
C C7 0.8598(3) 1.0591(3) 0.5766(2) 0.0154(5) Uani d . . . 1 . .
H H7 0.881639 1.138256 0.57151 0.019 Uiso calc U . R 1 . .
C C8 0.8232(3) 0.9484(3) 0.4900(2) 0.0137(5) Uani d . . . 1 . .
C C9 0.8184(3) 0.9450(3) 0.3870(2) 0.0133(5) Uani d . . . 1 . .
N N10 0.7853(2) 0.8260(2) 0.31778(19) 0.0126(4) Uani d . . . 1 . .
C C11 0.7757(3) 0.8041(3) 0.2197(2) 0.0140(5) Uani d . . . 1 . .
C C12 0.8025(3) 0.9019(3) 0.1879(2) 0.0163(6) Uani d . . . 1 . .
H H12 0.797491 0.88462 0.119226 0.02 Uiso calc U . R 1 . .
C C13 0.8373(3) 1.0280(3) 0.2584(2) 0.0159(6) Uani d . . . 1 . .
C C14 0.8436(3) 1.0482(3) 0.3602(2) 0.0152(5) Uani d . . . 1 . .
H H14 0.864839 1.131113 0.409307 0.018 Uiso calc U . R 1 . .
C C15 0.7307(3) 0.6680(3) 0.1536(2) 0.0142(5) Uani d . . . 1 . .
C C16 0.7095(3) 0.6219(3) 0.0490(2) 0.0179(6) Uani d . . . 1 . .
H H16 0.725214 0.677637 0.01599 0.021 Uiso calc U . R 1 . .
C C17 0.6650(3) 0.4931(3) -0.0068(2) 0.0211(6) Uani d . . . 1 . .
H H17 0.649315 0.460487 -0.078368 0.025 Uiso calc U . R 1 . .
C C18 0.6439(3) 0.4130(3) 0.0424(2) 0.0195(6) Uani d . . . 1 . .
H H18 0.614918 0.324952 0.005549 0.023 Uiso calc U . R 1 . .
C C19 0.6659(3) 0.4640(3) 0.1474(2) 0.0159(5) Uani d . . . 1 . .
H H19 0.650926 0.408986 0.18115 0.019 Uiso calc U . R 1 . .
N N20 0.7078(2) 0.5892(2) 0.20281(19) 0.0135(5) Uani d . . . 1 . .
N N21 0.8654(3) 1.1258(3) 0.2293(2) 0.0206(5) Uani d . . . 1 . .
C C22 0.8478(4) 1.1022(3) 0.1219(3) 0.0295(8) Uani d . . . 1 . .
H H22A 0.753606 1.064514 0.075983 0.044 Uiso calc U . R 1 . .
H H22B 0.904701 1.044553 0.103255 0.044 Uiso calc U . R 1 . .
H H22C 0.873229 1.181746 0.114331 0.044 Uiso calc U . R 1 . .
C C23 0.8856(4) 1.2561(3) 0.2964(3) 0.0280(8) Uani d . . . 1 . .
H H23A 0.925754 1.312304 0.27108 0.042 Uiso calc U . R 1 . .
H H23B 0.945711 1.267993 0.367389 0.042 Uiso calc U . R 1 . .
H H23C 0.799078 1.275499 0.295707 0.042 Uiso calc U . R 1 . .
N N24 0.5390(2) 0.6844(2) 0.31142(19) 0.0134(5) Uani d . . . 1 . .
C C25 0.4763(3) 0.7666(3) 0.2718(2) 0.0151(5) Uani d . . . 1 . .
H H25 0.529697 0.836457 0.271893 0.018 Uiso calc U . R 1 . .
C C26 0.3381(3) 0.7533(3) 0.2313(2) 0.0158(6) Uani d . . . 1 . .
H H26 0.29817 0.813837 0.205641 0.019 Uiso calc U . R 1 . .
C C27 0.2577(3) 0.6490(3) 0.2287(2) 0.0162(6) Uani d . . . 1 . .
C C28 0.3202(3) 0.5652(3) 0.2717(2) 0.0163(6) Uani d . . . 1 . .
H H28 0.268388 0.495551 0.273144 0.02 Uiso calc U . R 1 . .
C C29 0.4609(3) 0.5855(3) 0.3128(2) 0.0145(5) Uani d . . . 1 . .
C C30 0.5356(3) 0.5029(3) 0.3609(2) 0.0147(5) Uani d . . . 1 . .
C C31 0.4729(3) 0.4013(3) 0.3725(3) 0.0204(6) Uani d . . . 1 . .
H H31 0.377794 0.379992 0.346603 0.025 Uiso calc U . R 1 . .
C C32 0.5515(3) 0.3303(3) 0.4227(3) 0.0194(6) Uani d . . . 1 . .
C C33 0.6908(3) 0.3666(3) 0.4619(3) 0.0183(6) Uani d . . . 1 . .
H H33 0.746927 0.322624 0.498894 0.022 Uiso calc U . R 1 . .
C C34 0.7460(3) 0.4683(3) 0.4458(2) 0.0156(5) Uani d . . . 1 . .
H H34 0.84095 0.491892 0.472045 0.019 Uiso calc U . R 1 . .
N N35 0.6722(2) 0.5354(2) 0.39515(19) 0.0126(4) Uani d . . . 1 . .
O O36 0.1231(2) 0.6358(2) 0.18235(19) 0.0205(5) Uani d . . . 1 . .
C C37 0.0390(3) 0.5239(3) 0.1740(3) 0.0238(7) Uani d . . . 1 . .
H H37A -0.054711 0.519416 0.13132 0.036 Uiso calc U . R 1 . .
H H37B 0.046978 0.528402 0.243414 0.036 Uiso calc U . R 1 . .
H H37C 0.068454 0.44877 0.141785 0.036 Uiso calc U . R 1 . .
O O38 0.4822(2) 0.2319(3) 0.4290(2) 0.0302(6) Uani d . . . 1 . .
C C39 0.5553(4) 0.1444(4) 0.4645(3) 0.0293(8) Uani d . . . 1 . .
H H39A 0.492293 0.073108 0.457679 0.044 Uiso calc U . R 1 . .
H H39B 0.616308 0.186178 0.537501 0.044 Uiso calc U . R 1 . .
H H39C 0.607333 0.114213 0.422721 0.044 Uiso calc U . R 1 . .
Cl Cl1R -0.22562(14) 0.76774(11) -0.12215(9) 0.0456(3) Uani d . . . 1 . .
O O1W 0.2657(4) 0.9659(3) 0.1264(3) 0.0467(8) Uani d . . . 1 . .
H H1WA 0.255778 1.040994 0.125314 0.07 Uiso d U . R 1 . .
H H1WB 0.182198 0.918867 0.083225 0.07 Uiso d U . R 1 . .
O O2W 0.0406(4) 0.7856(5) 0.0472(4) 0.0872(17) Uani d . . . 1 . .
H H2WA 0.030284 0.72803 0.072655 0.131 Uiso d U . R 1 . .
H H2WB -0.03506 0.782268 -0.001366 0.131 Uiso d U . R 1 . .
O O3W 0.5031(5) 0.9376(4) 0.1113(4) 0.0764(13) Uani d . . . 1 . .
H H3WA 0.418619 0.928315 0.101226 0.115 Uiso d U . R 1 . .
H H3WB 0.503111 0.916318 0.049327 0.115 Uiso d U . R 1 . .
O O4W 0.5093(5) 1.1808(4) 0.0990(4) 0.0748(14) Uani d . . . 1 . .
H H4WA 0.516024 1.11328 0.114431 0.112 Uiso d U . R 1 . .
H H4WB 0.443174 1.21113 0.110954 0.112 Uiso d U . R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N10 Ru1 N24 . . 95.41(11) ?
N10 Ru1 N3 . . 78.92(13) ?
N24 Ru1 N3 . . 93.52(10) ?
N10 Ru1 N20 . . 79.38(12) ?
N24 Ru1 N20 . . 89.00(10) ?
N3 Ru1 N20 . . 158.29(10) ?
N10 Ru1 N35 . . 174.25(10) ?
N24 Ru1 N35 . . 78.86(11) ?
N3 Ru1 N35 . . 100.80(13) ?
N20 Ru1 N35 . . 100.84(12) ?
N10 Ru1 Cl2 . . 92.34(9) ?
N24 Ru1 Cl2 . . 171.69(7) ?
N3 Ru1 Cl2 . . 90.91(8) ?
N20 Ru1 Cl2 . . 89.48(8) ?
N35 Ru1 Cl2 . . 93.41(9) ?
C4 N3 C8 . . 118.7(3) ?
C4 N3 Ru1 . . 127.2(2) ?
C8 N3 Ru1 . . 114.1(2) ?
N3 C4 C5 . . 122.7(3) ?
N3 C4 H4 . . 118.7 ?
C5 C4 H4 . . 118.7 ?
C4 C5 C6 . . 119.0(3) ?
C4 C5 H5 . . 120.5 ?
C6 C5 H5 . . 120.5 ?
C7 C6 C5 . . 119.0(3) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C6 C7 C8 . . 119.5(3) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
N3 C8 C7 . . 121.2(3) ?
N3 C8 C9 . . 114.9(2) ?
C7 C8 C9 . . 123.9(3) ?
N10 C9 C14 . . 121.5(3) ?
N10 C9 C8 . . 112.1(3) ?
C14 C9 C8 . . 126.4(3) ?
C11 N10 C9 . . 120.6(3) ?
C11 N10 Ru1 . . 119.5(2) ?
C9 N10 Ru1 . . 119.9(2) ?
N10 C11 C12 . . 121.3(3) ?
N10 C11 C15 . . 112.6(3) ?
C12 C11 C15 . . 126.1(3) ?
C11 C12 C13 . . 119.7(3) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
N21 C13 C12 . . 120.8(3) ?
N21 C13 C14 . . 121.5(3) ?
C12 C13 C14 . . 117.7(3) ?
C9 C14 C13 . . 119.2(3) ?
C9 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
N20 C15 C16 . . 121.4(3) ?
N20 C15 C11 . . 115.1(3) ?
C16 C15 C11 . . 123.5(3) ?
C15 C16 C17 . . 119.2(3) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 119.8(3) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C19 . . 118.8(3) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
N20 C19 C18 . . 122.4(3) ?
N20 C19 H19 . . 118.8 ?
C18 C19 H19 . . 118.8 ?
C19 N20 C15 . . 118.4(3) ?
C19 N20 Ru1 . . 128.1(2) ?
C15 N20 Ru1 . . 113.5(2) ?
C13 N21 C22 . . 119.9(3) ?
C13 N21 C23 . . 121.4(3) ?
C22 N21 C23 . . 117.5(3) ?
N21 C22 H22A . . 109.5 ?
N21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N21 C23 H23A . . 109.5 ?
N21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 N24 C29 . . 117.9(3) ?
C25 N24 Ru1 . . 126.1(2) ?
C29 N24 Ru1 . . 115.7(2) ?
N24 C25 C26 . . 122.9(3) ?
N24 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C25 C26 C27 . . 119.2(3) ?
C25 C26 H26 . . 120.4 ?
C27 C26 H26 . . 120.4 ?
O36 C27 C28 . . 124.3(3) ?
O36 C27 C26 . . 116.9(3) ?
C28 C27 C26 . . 118.7(3) ?
C27 C28 C29 . . 119.0(3) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
N24 C29 C28 . . 122.2(3) ?
N24 C29 C30 . . 115.1(3) ?
C28 C29 C30 . . 122.8(3) ?
N35 C30 C31 . . 122.3(3) ?
N35 C30 C29 . . 114.8(3) ?
C31 C30 C29 . . 122.8(3) ?
C30 C31 C32 . . 119.3(3) ?
C30 C31 H31 . . 120.4 ?
C32 C31 H31 . . 120.4 ?
O38 C32 C33 . . 126.1(3) ?
O38 C32 C31 . . 115.3(3) ?
C33 C32 C31 . . 118.6(3) ?
C34 C33 C32 . . 118.7(3) ?
C34 C33 H33 . . 120.7 ?
C32 C33 H33 . . 120.7 ?
N35 C34 C33 . . 123.6(3) ?
N35 C34 H34 . . 118.2 ?
C33 C34 H34 . . 118.2 ?
C34 N35 C30 . . 117.4(3) ?
C34 N35 Ru1 . . 128.0(2) ?
C30 N35 Ru1 . . 114.56(19) ?
C27 O36 C37 . . 117.2(2) ?
O36 C37 H37A . . 109.5 ?
O36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
O36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C32 O38 C39 . . 117.9(3) ?
O38 C39 H39A . . 109.5 ?
O38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
O38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
H1WA O1W H1WB . . 101.7 ?
H2WA O2W H2WB . . 109.5 ?
H3WA O3W H3WB . . 104.5 ?
H4WA O4W H4WB . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N10 . 1.977(3) ?
Ru1 N24 . 2.050(3) ?
Ru1 N3 . 2.073(3) ?
Ru1 N20 . 2.084(3) ?
Ru1 N35 . 2.093(3) ?
Ru1 Cl2 . 2.431(3) ?
N3 C4 . 1.346(4) ?
N3 C8 . 1.374(4) ?
C4 C5 . 1.394(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.396(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.393(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.399(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.488(4) ?
C9 N10 . 1.353(4) ?
C9 C14 . 1.392(4) ?
N10 C11 . 1.353(4) ?
C11 C12 . 1.386(4) ?
C11 C15 . 1.491(4) ?
C12 C13 . 1.421(4) ?
C12 H12 . 0.95 ?
C13 N21 . 1.364(4) ?
C13 C14 . 1.421(5) ?
C14 H14 . 0.95 ?
C15 N20 . 1.376(4) ?
C15 C16 . 1.393(4) ?
C16 C17 . 1.394(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.381(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.398(5) ?
C18 H18 . 0.95 ?
C19 N20 . 1.357(4) ?
C19 H19 . 0.95 ?
N21 C22 . 1.460(5) ?
N21 C23 . 1.460(4) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
N24 C25 . 1.357(4) ?
N24 C29 . 1.371(4) ?
C25 C26 . 1.385(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.406(4) ?
C26 H26 . 0.95 ?
C27 O36 . 1.354(4) ?
C27 C28 . 1.396(4) ?
C28 C29 . 1.403(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.475(4) ?
C30 N35 . 1.369(4) ?
C30 C31 . 1.387(4) ?
C31 C32 . 1.402(4) ?
C31 H31 . 0.95 ?
C32 O38 . 1.351(4) ?
C32 C33 . 1.395(5) ?
C33 C34 . 1.390(4) ?
C33 H33 . 0.95 ?
C34 N35 . 1.347(4) ?
C34 H34 . 0.95 ?
O36 C37 . 1.460(4) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
O38 C39 . 1.433(4) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
O1W H1WA . 0.877 ?
O1W H1WB . 0.9101 ?
O2W H2WA . 0.87 ?
O2W H2WB . 0.87 ?
O3W H3WA . 0.87 ?
O3W H3WB . 0.87 ?
O4W H4WA . 0.87 ?
O4W H4WB . 0.87 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 N3 C4 C5 . . . . 1.0(4) ?
Ru1 N3 C4 C5 . . . . -179.8(2) ?
N3 C4 C5 C6 . . . . -0.2(5) ?
C4 C5 C6 C7 . . . . -0.8(4) ?
C5 C6 C7 C8 . . . . 0.9(4) ?
C4 N3 C8 C7 . . . . -0.8(4) ?
Ru1 N3 C8 C7 . . . . 179.8(2) ?
C4 N3 C8 C9 . . . . 177.9(3) ?
Ru1 N3 C8 C9 . . . . -1.5(3) ?
C6 C7 C8 N3 . . . . -0.1(4) ?
C6 C7 C8 C9 . . . . -178.6(3) ?
N3 C8 C9 N10 . . . . -1.2(4) ?
C7 C8 C9 N10 . . . . 177.5(3) ?
N3 C8 C9 C14 . . . . 178.8(3) ?
C7 C8 C9 C14 . . . . -2.6(5) ?
C14 C9 N10 C11 . . . . -0.1(4) ?
C8 C9 N10 C11 . . . . 179.9(2) ?
C14 C9 N10 Ru1 . . . . -176.4(2) ?
C8 C9 N10 Ru1 . . . . 3.6(3) ?
C9 N10 C11 C12 . . . . 1.6(4) ?
Ru1 N10 C11 C12 . . . . 177.9(2) ?
C9 N10 C11 C15 . . . . -176.7(2) ?
Ru1 N10 C11 C15 . . . . -0.4(3) ?
N10 C11 C12 C13 . . . . -1.6(4) ?
C15 C11 C12 C13 . . . . 176.4(3) ?
C11 C12 C13 N21 . . . . 179.4(3) ?
C11 C12 C13 C14 . . . . 0.2(4) ?
N10 C9 C14 C13 . . . . -1.4(4) ?
C8 C9 C14 C13 . . . . 178.7(3) ?
N21 C13 C14 C9 . . . . -177.9(3) ?
C12 C13 C14 C9 . . . . 1.2(4) ?
N10 C11 C15 N20 . . . . -0.4(4) ?
C12 C11 C15 N20 . . . . -178.6(3) ?
N10 C11 C15 C16 . . . . 178.1(3) ?
C12 C11 C15 C16 . . . . 0.0(5) ?
N20 C15 C16 C17 . . . . -0.4(5) ?
C11 C15 C16 C17 . . . . -178.9(3) ?
C15 C16 C17 C18 . . . . -0.6(5) ?
C16 C17 C18 C19 . . . . 1.0(5) ?
C17 C18 C19 N20 . . . . -0.3(5) ?
C18 C19 N20 C15 . . . . -0.7(4) ?
C18 C19 N20 Ru1 . . . . 177.8(2) ?
C16 C15 N20 C19 . . . . 1.1(4) ?
C11 C15 N20 C19 . . . . 179.7(3) ?
C16 C15 N20 Ru1 . . . . -177.6(2) ?
C11 C15 N20 Ru1 . . . . 0.9(3) ?
C12 C13 N21 C22 . . . . 5.6(5) ?
C14 C13 N21 C22 . . . . -175.3(3) ?
C12 C13 N21 C23 . . . . 172.6(3) ?
C14 C13 N21 C23 . . . . -8.2(5) ?
C29 N24 C25 C26 . . . . -1.3(4) ?
Ru1 N24 C25 C26 . . . . 172.3(2) ?
N24 C25 C26 C27 . . . . -1.3(5) ?
C25 C26 C27 O36 . . . . -175.8(3) ?
C25 C26 C27 C28 . . . . 3.0(4) ?
O36 C27 C28 C29 . . . . 176.6(3) ?
C26 C27 C28 C29 . . . . -2.2(4) ?
C25 N24 C29 C28 . . . . 2.2(4) ?
Ru1 N24 C29 C28 . . . . -172.1(2) ?
C25 N24 C29 C30 . . . . -177.5(3) ?
Ru1 N24 C29 C30 . . . . 8.2(3) ?
C27 C28 C29 N24 . . . . -0.5(5) ?
C27 C28 C29 C30 . . . . 179.2(3) ?
N24 C29 C30 N35 . . . . -1.4(4) ?
C28 C29 C30 N35 . . . . 178.9(3) ?
N24 C29 C30 C31 . . . . 177.5(3) ?
C28 C29 C30 C31 . . . . -2.2(5) ?
N35 C30 C31 C32 . . . . 1.3(5) ?
C29 C30 C31 C32 . . . . -177.5(3) ?
C30 C31 C32 O38 . . . . -178.9(3) ?
C30 C31 C32 C33 . . . . 1.6(5) ?
O38 C32 C33 C34 . . . . 178.0(3) ?
C31 C32 C33 C34 . . . . -2.6(5) ?
C32 C33 C34 N35 . . . . 0.7(5) ?
C33 C34 N35 C30 . . . . 2.1(4) ?
C33 C34 N35 Ru1 . . . . -176.0(2) ?
C31 C30 N35 C34 . . . . -3.1(4) ?
C29 C30 N35 C34 . . . . 175.8(3) ?
C31 C30 N35 Ru1 . . . . 175.3(2) ?
C29 C30 N35 Ru1 . . . . -5.9(3) ?
C28 C27 O36 C37 . . . . -2.2(4) ?
C26 C27 O36 C37 . . . . 176.6(3) ?
C33 C32 O38 C39 . . . . -10.3(5) ?
C31 C32 O38 C39 . . . . 170.4(3) ?
