#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:32:04 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060037.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_7060037
loop_
_publ_author_name
'Giri, Bishnubasu'
'Kumbhakar, Sadananda'
'Selvan K, Kalai'
'Muley, Arabinda'
'Maji, Somnath'
_publ_section_title
;
 Ruthenium nitrosyl complexes with the molecular framework
 [RuII(dmdptz)(bpy)(NO)]n+ (dmdptz:
 N,N-dimethyl-4,6-di(pyridin-2-yl)-1,3,5-triazin-2-amine and bpy:
 2,2′-bipyridine). Electronic structure, reactivity aspects,
 photorelease, and scavenging of NO
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18732
_journal_page_last               18744
_journal_paper_doi               10.1039/D0NJ03923C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C25 H22 Cl N8 Ru, Cl O4, 2[C2H3N]'
_chemical_formula_sum            'C29 H28 Cl2 N10 O4 Ru'
_chemical_formula_weight         752.58
_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   geom
_audit_creation_date             2020-09-14
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                112.751(4)
_cell_angle_beta                 101.584(4)
_cell_angle_gamma                98.038(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9999(4)
_cell_length_b                   14.0341(6)
_cell_length_c                   14.6499(7)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    290
_cell_measurement_theta_max      29.0264
_cell_measurement_theta_min      2.8848
_cell_volume                     1622.47(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (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_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -31.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -      -17.7702  -38.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -59.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -      -17.7702  -57.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   81.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   77.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   56.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   38.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   90.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   47.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452  -77.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   62.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452  -99.0000   30.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0461
_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)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4626
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03923c2.cif
_cod_data_source_block           '[1](clo4)'
_cod_depositor_comments
'Adding full bibliography for 7060037--7060039.cif.'
_cod_original_cell_volume        1622.47(14)
_cod_database_code               7060037
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.966
_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. Restrained distances
 Cl03-O011 \\sim Cl-O0
 with sigma of 0.02
 O012-O1 \\sim O3-O1A
 with sigma of 0.04
 Cl03-O012 \\sim Cl-O3
 with sigma of 0.02
 O011-O2 \\sim O0-O2A
 with sigma of 0.04
 Cl03-O1 \\sim Cl-O1A
 with sigma of 0.02
 Cl03-O2 \\sim Cl-O2A
 with sigma of 0.02
 O011-O1 \\sim O0-O1A
 with sigma of 0.04
 O012-O2 \\sim O3-O2A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O011-O012 \\sim O0-O3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl) = Uanis(Cl03)
4. Rigid body (RIGU) restrains
 O2, Cl03, O011, O012, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1A, Cl, O0, O3, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(Cl)=Sof(O0)=Sof(O3)=Sof(O2A)=1-FVAR(1)
 Sof(Cl03)=Sof(O011)=Sof(O012)=Sof(O1)=Sof(O2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C20(H20), C1(H1), C4(H4), C11(H11), C22(H22), C14(H14),
 C17(H17), C3(H3), C2(H2), C21(H21), C16(H16), C13(H13), C15(H15), C12(H12)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 391Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N] per Formula Unit 
which account for 88 electrons 
per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.39558(4) 0.19942(2) 0.23117(2) 0.03565(12) Uani 1 1 d . . . . .
Cl1 Cl 0.43630(12) 0.02376(8) 0.14776(8) 0.0481(3) Uani 1 1 d . . . . .
Cl03 Cl 0.2719(7) 0.3680(4) 0.6680(4) 0.0734(10) Uani 0.750(10) 1 d D . P A 1
N2 N 0.4012(4) 0.1702(2) 0.3517(2) 0.0348(7) Uani 1 1 d . . . . .
N3 N 0.6292(4) 0.2534(2) 0.3080(2) 0.0374(8) Uani 1 1 d . . . . .
N5 N 0.3546(3) 0.3472(2) 0.2899(2) 0.0359(8) Uani 1 1 d . . . . .
N1 N 0.1604(4) 0.1309(2) 0.2035(2) 0.0386(8) Uani 1 1 d . . . . .
N6 N 0.2703(4) 0.0875(3) 0.4343(3) 0.0448(9) Uani 1 1 d . . . . .
N4 N 0.3987(4) 0.2414(2) 0.1107(2) 0.0377(8) Uani 1 1 d . . . . .
N7 N 0.5507(4) 0.1609(2) 0.4971(2) 0.0418(8) Uani 1 1 d . . . . .
N8 N 0.4150(5) 0.0956(3) 0.5875(3) 0.0557(10) Uani 1 1 d . . . . .
C8 C 0.5378(5) 0.1844(3) 0.4173(3) 0.0355(9) Uani 1 1 d . . . . .
C9 C 0.6715(5) 0.2340(3) 0.3936(3) 0.0365(9) Uani 1 1 d . . . . .
C23 C 0.3332(4) 0.3973(3) 0.3837(3) 0.0430(10) Uani 1 1 d . . . . .
H23 H 0.343723 0.364650 0.428362 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1318(5) 0.1004(3) 0.2779(3) 0.0406(10) Uani 1 1 d . . . . .
C19 C 0.3434(5) 0.3971(3) 0.2265(3) 0.0433(10) Uani 1 1 d . . . . .
C6 C 0.2708(5) 0.1177(3) 0.3611(3) 0.0388(10) Uani 1 1 d . . . . .
C10 C 0.8237(5) 0.2605(3) 0.4518(3) 0.0462(10) Uani 1 1 d . . . . .
H10 H 0.848647 0.243487 0.507470 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3732(5) 0.3388(3) 0.1262(3) 0.0441(10) Uani 1 1 d . . . . .
C20 C 0.3075(6) 0.4948(3) 0.2566(4) 0.0591(13) Uani 1 1 d . . . . .
H20 H 0.299864 0.528096 0.212489 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4098(5) 0.1151(3) 0.5041(3) 0.0431(10) Uani 1 1 d . . . . .
C1 C 0.0390(5) 0.1167(3) 0.1268(3) 0.0475(11) Uani 1 1 d . . . . .
H1 H 0.057060 0.135793 0.075150 0.057 Uiso 1 1 calc R U . . .
C4 C -0.0183(5) 0.0579(3) 0.2740(4) 0.0523(12) Uani 1 1 d . . . . .
H4 H -0.035184 0.037548 0.325104 0.063 Uiso 1 1 calc R U . . .
C11 C 0.9405(5) 0.3135(3) 0.4262(3) 0.0548(12) Uani 1 1 d . . . . .
H11 H 1.044415 0.333149 0.464758 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2971(5) 0.4933(3) 0.4156(3) 0.0546(12) Uani 1 1 d . . . . .
H22 H 0.281963 0.525043 0.480577 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4333(5) 0.1854(3) 0.0229(3) 0.0484(11) Uani 1 1 d . . . . .
H14 H 0.451061 0.118393 0.010945 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3813(6) 0.3804(4) 0.0551(3) 0.0617(13) Uani 1 1 d . . . . .
H17 H 0.363515 0.447460 0.067700 0.074 Uiso 1 1 calc R U . . .
C3 C -0.1416(5) 0.0453(4) 0.1962(4) 0.0630(14) Uani 1 1 d . . . . .
H3 H -0.243028 0.017604 0.193950 0.076 Uiso 1 1 calc R U . . .
C2 C -0.1128(5) 0.0747(3) 0.1207(4) 0.0606(12) Uani 1 1 d . . . . .
H2 H -0.194881 0.066361 0.066147 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5570(6) 0.1338(4) 0.6716(4) 0.0730(15) Uani 1 1 d . . . . .
H25A H 0.646041 0.141564 0.646073 0.110 Uiso 1 1 calc R U . . .
H25B H 0.562556 0.083560 0.701121 0.110 Uiso 1 1 calc R U . . .
H25C H 0.556504 0.201362 0.723409 0.110 Uiso 1 1 calc R U . . .
C21 C 0.2830(6) 0.5433(4) 0.3517(4) 0.0647(14) Uani 1 1 d . . . . .
H21 H 0.257315 0.608912 0.372258 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4159(6) 0.3213(4) -0.0345(4) 0.0718(15) Uani 1 1 d . . . . .
H16 H 0.420328 0.347378 -0.083591 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7443(5) 0.3048(3) 0.2859(3) 0.0529(12) Uani 1 1 d . . . . .
H13 H 0.718806 0.320291 0.229263 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4434(6) 0.2238(4) -0.0499(3) 0.0629(14) Uani 1 1 d . . . . .
H15 H 0.468952 0.183373 -0.109224 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2707(6) 0.0520(4) 0.6043(4) 0.0733(16) Uani 1 1 d . . . . .
H24A H 0.235908 0.109000 0.649640 0.110 Uiso 1 1 calc R U . . .
H24B H 0.290051 0.003867 0.634858 0.110 Uiso 1 1 calc R U . . .
H24C H 0.191659 0.014530 0.539565 0.110 Uiso 1 1 calc R U . . .
C12 C 0.8976(5) 0.3355(4) 0.3431(4) 0.0631(14) Uani 1 1 d . . . . .
H12 H 0.972978 0.371583 0.325039 0.076 Uiso 1 1 calc R U . . .
O011 O 0.3264(8) 0.3314(7) 0.5803(5) 0.123(3) Uani 0.750(10) 1 d D . P A 1
O012 O 0.3680(8) 0.3542(7) 0.7442(5) 0.122(3) Uani 0.750(10) 1 d D . P A 1
O1 O 0.1183(9) 0.3100(8) 0.6439(7) 0.146(4) Uani 0.750(10) 1 d D . P A 1
O2 O 0.2711(12) 0.4724(6) 0.6887(9) 0.190(5) Uani 0.750(10) 1 d D . P A 1
O1A O 0.111(2) 0.415(2) 0.6778(15) 0.121(8) Uani 0.250(10) 1 d D . P A 2
Cl Cl 0.251(2) 0.3835(15) 0.6726(14) 0.0734(10) Uani 0.250(10) 1 d D . P A 2
O0 O 0.312(2) 0.425(2) 0.6108(14) 0.102(7) Uani 0.250(10) 1 d D . P A 2
O3 O 0.205(4) 0.2760(14) 0.619(2) 0.163(10) Uani 0.250(10) 1 d D . P A 2
O2A O 0.336(2) 0.436(2) 0.7739(11) 0.115(8) Uani 0.250(10) 1 d D . P A 2
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'
Cl Cl 0.1484 0.1585 '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 0.0061 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
N2 Ru1 Cl1 86.56(9) . . ?
N2 Ru1 N3 78.45(12) . . ?
N2 Ru1 N5 97.88(12) . . ?
N2 Ru1 N1 78.62(12) . . ?
N2 Ru1 N4 175.88(11) . . ?
N3 Ru1 Cl1 89.11(9) . . ?
N3 Ru1 N1 157.07(12) . . ?
N3 Ru1 N4 98.91(11) . . ?
N5 Ru1 Cl1 175.29(9) . . ?
N5 Ru1 N3 93.30(12) . . ?
N5 Ru1 N1 90.23(11) . . ?
N5 Ru1 N4 79.04(11) . . ?
N1 Ru1 Cl1 89.10(9) . . ?
N4 Ru1 Cl1 96.60(9) . . ?
N4 Ru1 N1 104.00(12) . . ?
O012 Cl03 O011 108.1(6) . . ?
O012 Cl03 O1 110.7(6) . . ?
O012 Cl03 O2 114.9(7) . . ?
O1 Cl03 O011 109.1(6) . . ?
O2 Cl03 O011 104.7(6) . . ?
O2 Cl03 O1 109.0(7) . . ?
C8 N2 Ru1 120.3(2) . . ?
C8 N2 C6 117.7(3) . . ?
C6 N2 Ru1 121.0(3) . . ?
C9 N3 Ru1 114.8(2) . . ?
C13 N3 Ru1 128.6(3) . . ?
C13 N3 C9 116.6(4) . . ?
C23 N5 Ru1 125.7(3) . . ?
C23 N5 C19 118.1(3) . . ?
C19 N5 Ru1 116.1(2) . . ?
C5 N1 Ru1 113.3(3) . . ?
C1 N1 Ru1 128.8(3) . . ?
C1 N1 C5 117.8(3) . . ?
C6 N6 C7 115.1(3) . . ?
C18 N4 Ru1 115.5(2) . . ?
C14 N4 Ru1 126.7(3) . . ?
C14 N4 C18 117.6(3) . . ?
C8 N7 C7 113.8(3) . . ?
C7 N8 C25 121.4(3) . . ?
C7 N8 C24 120.3(4) . . ?
C25 N8 C24 117.4(3) . . ?
N2 C8 C9 112.5(3) . . ?
N7 C8 N2 123.6(3) . . ?
N7 C8 C9 123.9(4) . . ?
N3 C9 C8 113.5(4) . . ?
C10 C9 N3 122.7(3) . . ?
C10 C9 C8 123.8(4) . . ?
N5 C23 C22 122.6(4) . . ?
N1 C5 C6 115.6(3) . . ?
N1 C5 C4 121.0(4) . . ?
C4 C5 C6 123.4(4) . . ?
N5 C19 C18 115.0(4) . . ?
N5 C19 C20 120.7(3) . . ?
C20 C19 C18 124.3(4) . . ?
N2 C6 C5 111.1(3) . . ?
N6 C6 N2 123.7(4) . . ?
N6 C6 C5 125.2(3) . . ?
C9 C10 C11 119.1(4) . . ?
N4 C18 C19 114.2(3) . . ?
N4 C18 C17 122.1(4) . . ?
C17 C18 C19 123.6(4) . . ?
C21 C20 C19 120.1(4) . . ?
N6 C7 N7 125.5(3) . . ?
N8 C7 N6 118.2(3) . . ?
N8 C7 N7 116.3(4) . . ?
N1 C1 C2 122.7(4) . . ?
C3 C4 C5 120.7(4) . . ?
C12 C11 C10 118.1(4) . . ?
C23 C22 C21 119.7(4) . . ?
N4 C14 C15 122.4(4) . . ?
C16 C17 C18 119.2(4) . . ?
C4 C3 C2 118.4(4) . . ?
C3 C2 C1 119.4(5) . . ?
C22 C21 C20 118.7(4) . . ?
C15 C16 C17 118.9(4) . . ?
N3 C13 C12 123.0(4) . . ?
C16 C15 C14 119.8(4) . . ?
C11 C12 C13 120.5(4) . . ?
O1A Cl O0 105.7(16) . . ?
O3 Cl O1A 103.8(18) . . ?
O3 Cl O0 107.8(18) . . ?
O3 Cl O2A 125(2) . . ?
O2A Cl O1A 100.4(16) . . ?
O2A Cl O0 111.9(16) . . ?
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 2.4100(10) . ?
Ru1 N2 1.954(3) . ?
Ru1 N3 2.051(3) . ?
Ru1 N5 2.034(3) . ?
Ru1 N1 2.086(3) . ?
Ru1 N4 2.069(3) . ?
Cl03 O011 1.404(6) . ?
Cl03 O012 1.363(8) . ?
Cl03 O1 1.402(8) . ?
Cl03 O2 1.377(9) . ?
N2 C8 1.336(5) . ?
N2 C6 1.357(4) . ?
N3 C9 1.376(5) . ?
N3 C13 1.343(4) . ?
N5 C23 1.348(4) . ?
N5 C19 1.360(5) . ?
N1 C5 1.371(4) . ?
N1 C1 1.330(5) . ?
N6 C6 1.297(5) . ?
N6 C7 1.346(5) . ?
N4 C18 1.356(5) . ?
N4 C14 1.348(4) . ?
N7 C8 1.320(4) . ?
N7 C7 1.381(5) . ?
N8 C7 1.344(5) . ?
N8 C25 1.451(6) . ?
N8 C24 1.465(5) . ?
C8 C9 1.475(5) . ?
C9 C10 1.372(5) . ?
C23 C22 1.355(5) . ?
C5 C6 1.477(6) . ?
C5 C4 1.379(5) . ?
C19 C18 1.480(5) . ?
C19 C20 1.376(5) . ?
C10 C11 1.398(5) . ?
C18 C17 1.386(5) . ?
C20 C21 1.373(6) . ?
C1 C2 1.381(5) . ?
C4 C3 1.358(6) . ?
C11 C12 1.366(6) . ?
C22 C21 1.367(6) . ?
C14 C15 1.381(5) . ?
C17 C16 1.380(6) . ?
C3 C2 1.378(6) . ?
C16 C15 1.365(6) . ?
C13 C12 1.372(6) . ?
O1A Cl 1.400(16) . ?
Cl O0 1.403(16) . ?
Cl O3 1.357(17) . ?
Cl O2A 1.367(17) . ?
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 0.500 0.000 390.6 85.1 '4 MeCN'
