#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:16:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057182.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_7057182
loop_
_publ_author_name
'Hao, Zhiqiang'
'Li, Ning'
'Yan, Xinlong'
'Li, Ying'
'Zong, Siqi'
'Liu, Huating'
'Han, Zhangang'
'Lin, Jin'
_publ_section_title
;
 Ruthenium carbonyl complexes with pyridylalkanol ligands: synthesis,
 characterization and catalytic properties for aerobic oxidation of
 secondary alcohols
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6968
_journal_paper_doi               10.1039/C8NJ00329G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C34 H23.33 N2 O12 Ru3'
_chemical_formula_weight         955.09
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   37.380(3)
_cell_length_b                   11.6310(11)
_cell_length_c                   14.8401(12)
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.188
_cell_measurement_theta_min      2.741
_cell_volume                     6433.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1513
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16509
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                4074
_reflns_number_total             10515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj00329g2.cif
_cod_data_source_block           161118d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057180--7057184.cif.
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7057182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.80037(4) 0.43095(13) 0.19368(9) 0.0855(5) Uani 1 1 d .
Ru2 Ru 0.75873(4) 0.57674(13) 0.31536(10) 0.0862(5) Uani 1 1 d .
Ru3 Ru 0.81920(4) 0.65493(15) 0.23824(11) 0.1018(6) Uani 1 1 d .
Ru4 Ru 0.52953(6) 0.20525(19) 0.57146(17) 0.1512(9) Uani 1 1 d .
Ru5 Ru 0.5000 0.4017(3) 0.5000 0.1360(11) Uani 1 2 d S
N1 N 0.7796(4) 0.2607(14) 0.2048(14) 0.099(5) Uani 1 1 d .
N2 N 0.7115(4) 0.4807(13) 0.3362(13) 0.091(4) Uani 1 1 d .
N3 N 0.5430(7) 0.031(3) 0.575(4) 0.183(11) Uani 1 1 d .
O1 O 0.7894(2) 0.4243(12) 0.3283(6) 0.084(3) Uani 1 1 d .
O2 O 0.8961(4) 0.1491(16) 0.5878(13) 0.147(5) Uani 1 1 d .
O3 O 0.7477(3) 0.4996(10) 0.1902(7) 0.090(3) Uani 1 1 d .
O4 O 0.6251(5) 0.6247(15) -0.1061(13) 0.152(6) Uani 1 1 d .
O5 O 0.8060(5) 0.4449(16) -0.0040(10) 0.153(6) Uani 1 1 d .
O6 O 0.8780(4) 0.3735(16) 0.2139(11) 0.148(6) Uani 1 1 d .
O7 O 0.7242(4) 0.7996(13) 0.2797(10) 0.122(5) Uani 1 1 d .
O8 O 0.7847(4) 0.6634(15) 0.4949(11) 0.146(6) Uani 1 1 d .
O9 O 0.7652(4) 0.7103(15) 0.0728(10) 0.142(6) Uani 1 1 d .
O10 O 0.8600(4) 0.5341(14) 0.4017(10) 0.127(5) Uani 1 1 d .
O11 O 0.8861(5) 0.6729(19) 0.1346(12) 0.177(7) Uani 1 1 d .
O12 O 0.8192(5) 0.8917(18) 0.3223(13) 0.161(7) Uani 1 1 d .
O13 O 0.5234(4) 0.1517(18) 0.4418(11) 0.159(6) Uani 1 1 d .
O14 O 0.6481(5) 0.1038(16) 0.1799(16) 0.166(6) Uani 1 1 d .
O15 O 0.6022(6) 0.298(2) 0.5531(16) 0.207(9) Uani 1 1 d .
O16 O 0.5295(9) 0.301(3) 0.7530(17) 0.260(13) Uani 1 1 d .
O17 O 0.5524(7) 0.385(2) 0.3605(16) 0.226(10) Uani 1 1 d .
O18 O 0.4560(8) 0.543(3) 0.369(2) 0.255(13) Uani 1 1 d .
C1 C 0.7735(6) 0.186(2) 0.1335(16) 0.107(6) Uani 1 1 d .
H1 H 0.7821 0.2052 0.0782 0.129 Uiso 1 1 calc R
C2 C 0.7565(6) 0.092(3) 0.1404(17) 0.119(7) Uani 1 1 d .
C3 C 0.7444(6) 0.063(2) 0.2174(19) 0.124(7) Uani 1 1 d .
H3 H 0.7320 -0.0063 0.2211 0.148 Uiso 1 1 calc R
C4 C 0.7495(5) 0.134(2) 0.2971(15) 0.110(6) Uani 1 1 d .
H4 H 0.7401 0.1154 0.3514 0.131 Uiso 1 1 calc R
C5 C 0.7696(5) 0.233(2) 0.2865(16) 0.098(6) Uani 1 1 d .
C6 C 0.7776(5) 0.3192(19) 0.3561(13) 0.095(6) Uani 1 1 d .
H6 H 0.7563 0.3306 0.3897 0.114 Uiso 1 1 calc R
C7 C 0.8087(5) 0.2660(19) 0.4220(16) 0.099(6) Uani 1 1 d .
C8 C 0.8348(7) 0.192(2) 0.3935(15) 0.116(7) Uani 1 1 d .
H8 H 0.8322 0.1637 0.3347 0.139 Uiso 1 1 calc R
C9 C 0.8649(6) 0.158(2) 0.450(2) 0.130(7) Uani 1 1 d .
H9 H 0.8828 0.1126 0.4282 0.156 Uiso 1 1 calc R
C10 C 0.8670(7) 0.194(2) 0.538(2) 0.124(8) Uani 1 1 d .
C11 C 0.8397(7) 0.272(2) 0.5753(16) 0.123(7) Uani 1 1 d .
H11 H 0.8416 0.3003 0.6341 0.148 Uiso 1 1 calc R
C12 C 0.8123(6) 0.2972(18) 0.5142(17) 0.112(7) Uani 1 1 d .
H12 H 0.7936 0.3398 0.5351 0.135 Uiso 1 1 calc R
C13 C 0.8970(6) 0.186(2) 0.6801(18) 0.170(11) Uani 1 1 d .
H13A H 0.8948 0.2684 0.6821 0.255 Uiso 1 1 calc R
H13B H 0.9193 0.1635 0.7113 0.255 Uiso 1 1 calc R
H13C H 0.8775 0.1516 0.7087 0.255 Uiso 1 1 calc R
C14 C 0.6962(6) 0.4758(17) 0.4178(14) 0.098(6) Uani 1 1 d .
H14 H 0.7066 0.5153 0.4676 0.118 Uiso 1 1 calc R
C15 C 0.6652(7) 0.411(2) 0.4252(17) 0.111(7) Uani 1 1 d .
H15 H 0.6558 0.4040 0.4811 0.133 Uiso 1 1 calc R
C16 C 0.6496(6) 0.363(2) 0.356(2) 0.126(8) Uani 1 1 d .
H16 H 0.6277 0.3256 0.3603 0.151 Uiso 1 1 calc R
C17 C 0.6662(6) 0.3658(19) 0.2729(16) 0.115(6) Uani 1 1 d .
H17 H 0.6560 0.3262 0.2228 0.138 Uiso 1 1 calc R
C18 C 0.6966(6) 0.427(2) 0.2674(15) 0.095(5) Uani 1 1 d .
C19 C 0.7153(5) 0.4365(18) 0.1801(12) 0.091(5) Uani 1 1 d .
H19 H 0.7220 0.3580 0.1640 0.109 Uiso 1 1 calc R
C20 C 0.6919(5) 0.482(2) 0.1001(15) 0.100(6) Uani 1 1 d .
C21 C 0.6828(5) 0.416(2) 0.0245(16) 0.115(6) Uani 1 1 d .
H21 H 0.6917 0.3415 0.0208 0.138 Uiso 1 1 calc R
C22 C 0.6605(6) 0.460(2) -0.0454(16) 0.127(7) Uani 1 1 d .
H22 H 0.6562 0.4178 -0.0983 0.152 Uiso 1 1 calc R
C23 C 0.6443(7) 0.567(3) -0.0383(19) 0.129(7) Uani 1 1 d .
C24 C 0.6565(6) 0.639(2) 0.0330(18) 0.128(7) Uani 1 1 d .
H24 H 0.6504 0.7162 0.0327 0.153 Uiso 1 1 calc R
C25 C 0.6780(6) 0.592(2) 0.1038(15) 0.118(7) Uani 1 1 d .
H25 H 0.6832 0.6363 0.1555 0.141 Uiso 1 1 calc R
C26 C 0.6134(7) 0.545(2) -0.1828(17) 0.171(10) Uani 1 1 d .
H26A H 0.6165 0.4665 -0.1632 0.257 Uiso 1 1 calc R
H26B H 0.6276 0.5587 -0.2329 0.257 Uiso 1 1 calc R
H26C H 0.5886 0.5583 -0.2012 0.257 Uiso 1 1 calc R
C27 C 0.8060(5) 0.452(2) 0.0732(15) 0.110(7) Uani 1 1 d .
C28 C 0.8466(6) 0.3907(19) 0.2040(13) 0.113(7) Uani 1 1 d .
C29 C 0.7368(5) 0.708(2) 0.2949(13) 0.105(6) Uani 1 1 d .
C30 C 0.7747(5) 0.6323(18) 0.4221(14) 0.105(6) Uani 1 1 d .
C31 C 0.7853(6) 0.692(2) 0.1368(15) 0.113(7) Uani 1 1 d .
C32 C 0.8448(5) 0.585(2) 0.3414(14) 0.104(6) Uani 1 1 d .
C33 C 0.8608(6) 0.665(2) 0.1753(15) 0.120(7) Uani 1 1 d .
C34 C 0.8174(6) 0.802(2) 0.2982(16) 0.118(7) Uani 1 1 d .
C35 C 0.5522(9) -0.038(5) 0.649(3) 0.182(13) Uani 1 1 d .
H35 H 0.5531 -0.0078 0.7074 0.219 Uiso 1 1 calc R
C36 C 0.5601(9) -0.153(5) 0.635(4) 0.193(13) Uani 1 1 d .
H36 H 0.5664 -0.2015 0.6830 0.232 Uiso 1 1 calc R
C37 C 0.5584(9) -0.193(4) 0.546(5) 0.198(14) Uani 1 1 d .
H37 H 0.5638 -0.2696 0.5367 0.238 Uiso 1 1 calc R
C38 C 0.5489(10) -0.124(6) 0.470(3) 0.191(13) Uani 1 1 d .
H38 H 0.5477 -0.1541 0.4120 0.229 Uiso 1 1 calc R
C39 C 0.5415(10) -0.008(5) 0.486(5) 0.178(13) Uani 1 1 d .
C40 C 0.5342(10) 0.032(3) 0.408(3) 0.168(13) Uani 1 1 d .
H40 H 0.5144 -0.0086 0.3748 0.201 Uiso 1 1 calc R
C41 C 0.5668(11) 0.050(3) 0.351(3) 0.164(11) Uani 1 1 d .
C42 C 0.6026(12) 0.041(3) 0.380(2) 0.166(11) Uani 1 1 d .
H42 H 0.6092 0.0222 0.4402 0.199 Uiso 1 1 calc R
C43 C 0.6289(8) 0.060(3) 0.321(3) 0.159(10) Uani 1 1 d .
H43 H 0.6530 0.0543 0.3416 0.191 Uiso 1 1 calc R
C44 C 0.6195(10) 0.087(3) 0.232(3) 0.161(10) Uani 1 1 d .
C45 C 0.5838(12) 0.096(3) 0.203(2) 0.170(11) Uani 1 1 d .
H45 H 0.5773 0.1137 0.1433 0.204 Uiso 1 1 calc R
C46 C 0.5576(8) 0.078(3) 0.262(3) 0.167(10) Uani 1 1 d .
H46 H 0.5336 0.0851 0.2419 0.200 Uiso 1 1 calc R
C47 C 0.6393(8) 0.111(3) 0.075(2) 0.214(14) Uani 1 1 d .
H47A H 0.6235 0.0493 0.0556 0.321 Uiso 1 1 calc R
H47B H 0.6611 0.1052 0.0450 0.321 Uiso 1 1 calc R
H47C H 0.6278 0.1832 0.0599 0.321 Uiso 1 1 calc R
C48 C 0.5728(9) 0.257(3) 0.577(2) 0.180(12) Uani 1 1 d .
C49 C 0.5332(9) 0.249(3) 0.680(2) 0.173(12) Uani 1 1 d .
C50 C 0.5301(8) 0.387(3) 0.420(2) 0.180(12) Uani 1 1 d .
C51 C 0.4796(10) 0.485(3) 0.417(3) 0.202(14) Uani 1 1 d .
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'
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
C28 Ru1 C27 86.2(9) . .
C28 Ru1 O1 99.8(7) . .
C27 Ru1 O1 172.8(8) . .
C28 Ru1 O3 172.3(8) . .
C27 Ru1 O3 95.9(7) . .
O1 Ru1 O3 77.6(4) . .
C28 Ru1 N1 96.0(8) . .
C27 Ru1 N1 105.5(9) . .
O1 Ru1 N1 78.0(7) . .
O3 Ru1 N1 90.5(5) . .
C28 Ru1 Ru3 90.0(7) . .
C27 Ru1 Ru3 93.6(7) . .
O1 Ru1 Ru3 82.5(4) . .
O3 Ru1 Ru3 82.5(3) . .
N1 Ru1 Ru3 160.3(6) . .
C28 Ru1 Ru2 129.8(7) . .
C27 Ru1 Ru2 128.1(7) . .
O1 Ru1 Ru2 44.7(3) . .
O3 Ru1 Ru2 43.8(3) . .
N1 Ru1 Ru2 105.6(5) . .
Ru3 Ru1 Ru2 57.15(5) . .
C29 Ru2 C30 87.6(9) . .
C29 Ru2 O3 99.4(7) . .
C30 Ru2 O3 171.2(7) . .
C29 Ru2 O1 173.2(7) . .
C30 Ru2 O1 94.7(7) . .
O3 Ru2 O1 77.7(4) . .
C29 Ru2 N2 95.7(8) . .
C30 Ru2 N2 106.7(9) . .
O3 Ru2 N2 78.1(6) . .
O1 Ru2 N2 89.8(5) . .
C29 Ru2 Ru3 91.6(7) . .
C30 Ru2 Ru3 91.2(6) . .
O3 Ru2 Ru3 83.3(3) . .
O1 Ru2 Ru3 81.9(3) . .
N2 Ru2 Ru3 160.9(5) . .
C29 Ru2 Ru1 130.3(6) . .
C30 Ru2 Ru1 126.2(6) . .
O3 Ru2 Ru1 45.0(3) . .
O1 Ru2 Ru1 43.7(3) . .
N2 Ru2 Ru1 105.4(5) . .
Ru3 Ru2 Ru1 57.19(5) . .
C33 Ru3 C32 92.5(8) . .
C33 Ru3 C34 103.4(10) . .
C32 Ru3 C34 92.5(10) . .
C33 Ru3 C31 96.6(9) . .
C32 Ru3 C31 165.1(9) . .
C34 Ru3 C31 96.8(10) . .
C33 Ru3 Ru2 164.0(8) . .
C32 Ru3 Ru2 84.5(6) . .
C34 Ru3 Ru2 92.4(7) . .
C31 Ru3 Ru2 83.6(6) . .
C33 Ru3 Ru1 98.5(8) . .
C32 Ru3 Ru1 83.8(7) . .
C34 Ru3 Ru1 158.0(7) . .
C31 Ru3 Ru1 83.3(7) . .
Ru2 Ru3 Ru1 65.66(5) . .
C49 Ru4 C48 80.7(15) . .
C49 Ru4 O13 178.0(12) . .
C48 Ru4 O13 101.3(12) . .
C49 Ru4 O13 100.9(12) . 2_656
C48 Ru4 O13 176.2(12) . 2_656
O13 Ru4 O13 77.2(7) . 2_656
C49 Ru4 N3 105.6(19) . .
C48 Ru4 N3 96.6(13) . .
O13 Ru4 N3 74.6(17) . .
O13 Ru4 N3 86.4(10) 2_656 .
C49 Ru4 Ru5 96.8(11) . .
C48 Ru4 Ru5 94.5(10) . .
O13 Ru4 Ru5 82.8(6) . .
O13 Ru4 Ru5 81.9(6) 2_656 .
N3 Ru4 Ru5 156.4(15) . .
C49 Ru4 Ru4 133.6(11) . 2_656
C48 Ru4 Ru4 133.4(11) . 2_656
O13 Ru4 Ru4 44.6(5) . 2_656
O13 Ru4 Ru4 43.3(5) 2_656 2_656
N3 Ru4 Ru4 100.6(13) . 2_656
Ru5 Ru4 Ru4 57.22(6) . 2_656
C51 Ru5 C51 111(3) . 2_656
C51 Ru5 C50 106.0(17) . 2_656
C51 Ru5 C50 80.8(17) 2_656 2_656
C51 Ru5 C50 80.8(17) . .
C51 Ru5 C50 106.0(17) 2_656 .
C50 Ru5 C50 168(2) 2_656 .
C51 Ru5 Ru4 92.9(13) . 2_656
C51 Ru5 Ru4 155.2(13) 2_656 2_656
C50 Ru5 Ru4 85.1(11) 2_656 2_656
C50 Ru5 Ru4 85.1(11) . 2_656
C51 Ru5 Ru4 155.2(13) . .
C51 Ru5 Ru4 92.9(13) 2_656 .
C50 Ru5 Ru4 85.1(11) 2_656 .
C50 Ru5 Ru4 85.1(11) . .
Ru4 Ru5 Ru4 65.55(11) 2_656 .
C5 N1 C1 120.3(19) . .
C5 N1 Ru1 115.1(15) . .
C1 N1 Ru1 124.4(18) . .
C18 N2 C14 119.5(17) . .
C18 N2 Ru2 117.0(15) . .
C14 N2 Ru2 123.5(16) . .
C35 N3 C39 123(4) . .
C35 N3 Ru4 129(4) . .
C39 N3 Ru4 108(4) . .
C6 O1 Ru1 114.4(11) . .
C6 O1 Ru2 126.2(10) . .
Ru1 O1 Ru2 91.6(4) . .
C10 O2 C13 111(2) . .
C19 O3 Ru2 115.4(9) . .
C19 O3 Ru1 126.3(11) . .
Ru2 O3 Ru1 91.2(4) . .
C23 O4 C26 111(2) . .
C40 O13 Ru4 125(2) . .
C40 O13 Ru4 120.9(18) . 2_656
Ru4 O13 Ru4 92.1(8) . 2_656
C44 O14 C47 117(3) . .
C2 C1 N1 122(2) . .
C2 C1 H1 118.8 . .
N1 C1 H1 118.8 . .
C1 C2 C3 120(3) . .
C2 C3 C4 122(2) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 115(2) . .
C5 C4 H4 122.5 . .
C3 C4 H4 122.5 . .
N1 C5 C4 120(2) . .
N1 C5 C6 115(2) . .
C4 C5 C6 125(2) . .
O1 C6 C5 117.1(17) . .
O1 C6 C7 107.1(15) . .
C5 C6 C7 105.6(17) . .
O1 C6 H6 108.9 . .
C5 C6 H6 108.9 . .
C7 C6 H6 108.9 . .
C8 C7 C12 116(2) . .
C8 C7 C6 123(2) . .
C12 C7 C6 120(2) . .
C7 C8 C9 123(2) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C10 C9 C8 118(2) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
C9 C10 O2 112(3) . .
C9 C10 C11 123(2) . .
O2 C10 C11 125(3) . .
C12 C11 C10 113(2) . .
C12 C11 H11 123.6 . .
C10 C11 H11 123.6 . .
C11 C12 C7 127(2) . .
C11 C12 H12 116.3 . .
C7 C12 H12 116.3 . .
O2 C13 H13A 109.5 . .
O2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C14 C15 119.7(19) . .
N2 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 121(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 119(2) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C18 C17 C16 119(2) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
N2 C18 C17 122(2) . .
N2 C18 C19 116(2) . .
C17 C18 C19 123(2) . .
O3 C19 C20 109.8(16) . .
O3 C19 C18 113.2(16) . .
C20 C19 C18 114.6(15) . .
O3 C19 H19 106.2 . .
C20 C19 H19 106.2 . .
C18 C19 H19 106.2 . .
C21 C20 C25 119(2) . .
C21 C20 C19 122(2) . .
C25 C20 C19 119(2) . .
C22 C21 C20 120(2) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 121(2) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
O4 C23 C22 126(3) . .
O4 C23 C24 113(3) . .
C22 C23 C24 118(2) . .
C25 C24 C23 119(2) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
C24 C25 C20 122(2) . .
C24 C25 H25 119.0 . .
C20 C25 H25 119.0 . .
O4 C26 H26A 109.5 . .
O4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O5 C27 Ru1 167(2) . .
O6 C28 Ru1 174(2) . .
O7 C29 Ru2 175.4(19) . .
O8 C30 Ru2 176(2) . .
O9 C31 Ru3 177(2) . .
O10 C32 Ru3 175(2) . .
O11 C33 Ru3 178(2) . .
O12 C34 Ru3 170(3) . .
N3 C35 C36 119(4) . .
N3 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C35 C36 C37 118(5) . .
C35 C36 H36 120.9 . .
C37 C36 H36 120.9 . .
C36 C37 C38 124(5) . .
C36 C37 H37 118.0 . .
C38 C37 H37 118.0 . .
C39 C38 C37 117(5) . .
C39 C38 H38 121.5 . .
C37 C38 H38 121.5 . .
C40 C39 C38 104(7) . .
C40 C39 N3 137(6) . .
C38 C39 N3 119(5) . .
C39 C40 C41 115(4) . .
C39 C40 O13 95(4) . .
C41 C40 O13 107(3) . .
C39 C40 H40 112.8 . .
C41 C40 H40 112.8 . .
O13 C40 H40 112.8 . .
C46 C41 C42 119(3) . .
C46 C41 C40 114(4) . .
C42 C41 C40 127(4) . .
C41 C42 C43 121(3) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C44 C43 C42 120(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 119(3) . .
C43 C44 O14 115(4) . .
C45 C44 O14 126(4) . .
C44 C45 C46 121(3) . .
C44 C45 H45 119.6 . .
C46 C45 H45 119.6 . .
C45 C46 C41 120(3) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
O14 C47 H47A 109.5 . .
O14 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O14 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O15 C48 Ru4 160(3) . .
O16 C49 Ru4 164(3) . .
O17 C50 Ru5 175(3) . .
O18 C51 Ru5 162(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C28 1.78(2) .
Ru1 C27 1.83(2) .
Ru1 O1 2.072(9) .
Ru1 O3 2.121(11) .
Ru1 N1 2.137(17) .
Ru1 Ru3 2.766(2) .
Ru1 Ru2 2.998(2) .
Ru2 C29 1.75(3) .
Ru2 C30 1.77(2) .
Ru2 O3 2.075(11) .
Ru2 O1 2.111(12) .
Ru2 N2 2.133(15) .
Ru2 Ru3 2.764(2) .
Ru3 C33 1.88(2) .
Ru3 C32 1.93(2) .
Ru3 C34 1.93(3) .
Ru3 C31 1.94(2) .
Ru4 C49 1.68(4) .
Ru4 C48 1.72(3) .
Ru4 O13 2.018(18) .
Ru4 O13 2.068(17) 2_656
Ru4 N3 2.08(3) .
Ru4 Ru5 2.717(3) .
Ru4 Ru4 2.942(4) 2_656
Ru5 C51 1.70(4) .
Ru5 C51 1.70(4) 2_656
Ru5 C50 1.70(3) 2_656
Ru5 C50 1.70(3) .
Ru5 Ru4 2.717(3) 2_656
N1 C5 1.34(2) .
N1 C1 1.37(2) .
N2 C18 1.29(2) .
N2 C14 1.38(2) .
N3 C35 1.38(4) .
N3 C39 1.40(5) .
O1 C6 1.37(2) .
O2 C10 1.37(2) .
O2 C13 1.43(2) .
O3 C19 1.415(18) .
O4 C23 1.37(3) .
O4 C26 1.51(3) .
O5 C27 1.147(19) .
O6 C28 1.188(19) .
O7 C29 1.18(2) .
O8 C30 1.173(19) .
O9 C31 1.187(19) .
O10 C32 1.18(2) .
O11 C33 1.16(2) .
O12 C34 1.10(2) .
O13 C40 1.55(4) .
O13 Ru4 2.068(17) 2_656
O14 C44 1.38(3) .
O14 C47 1.57(3) .
O15 C48 1.27(3) .
O16 C49 1.26(3) .
O17 C50 1.26(3) .
O18 C51 1.28(4) .
C1 C2 1.28(3) .
C1 H1 0.9300 .
C2 C3 1.31(3) .
C3 C4 1.45(3) .
C3 H3 0.9300 .
C4 C5 1.38(3) .
C4 H4 0.9300 .
C5 C6 1.46(3) .
C6 C7 1.59(3) .
C6 H6 0.9800 .
C7 C8 1.39(3) .
C7 C12 1.41(2) .
C8 C9 1.41(3) .
C8 H8 0.9300 .
C9 C10 1.37(3) .
C9 H9 0.9300 .
C10 C11 1.50(3) .
C11 C12 1.35(2) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.39(2) .
C14 H14 0.9300 .
C15 C16 1.27(2) .
C15 H15 0.9300 .
C16 C17 1.43(3) .
C16 H16 0.9300 .
C17 C18 1.35(2) .
C17 H17 0.9300 .
C18 C19 1.52(2) .
C19 C20 1.52(2) .
C19 H19 0.9800 .
C20 C21 1.38(2) .
C20 C25 1.38(3) .
C21 C22 1.38(2) .
C21 H21 0.9300 .
C22 C23 1.39(3) .
C22 H22 0.9300 .
C23 C24 1.40(3) .
C24 C25 1.38(2) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C35 C36 1.39(4) .
C35 H35 0.9300 .
C36 C37 1.39(4) .
C36 H36 0.9300 .
C37 C38 1.41(4) .
C37 H37 0.9300 .
C38 C39 1.40(5) .
C38 H38 0.9300 .
C39 C40 1.25(5) .
C40 C41 1.55(4) .
C40 H40 0.9800 .
C41 C46 1.38(3) .
C41 C42 1.38(3) .
C42 C43 1.38(3) .
C42 H42 0.9300 .
C43 C44 1.37(3) .
C43 H43 0.9300 .
C44 C45 1.38(3) .
C45 C46 1.38(3) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 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_4
C28 Ru1 Ru2 C29 117.2(12) . .
C27 Ru1 Ru2 C29 -5.9(12) . .
O1 Ru1 Ru2 C29 175.3(10) . .
O3 Ru1 Ru2 C29 -56.9(10) . .
N1 Ru1 Ru2 C29 -130.8(10) . .
Ru3 Ru1 Ru2 C29 59.8(9) . .
C28 Ru1 Ru2 C30 -6.4(12) . .
C27 Ru1 Ru2 C30 -129.5(11) . .
O1 Ru1 Ru2 C30 51.8(9) . .
O3 Ru1 Ru2 C30 179.5(10) . .
N1 Ru1 Ru2 C30 105.6(10) . .
Ru3 Ru1 Ru2 C30 -63.8(8) . .
C28 Ru1 Ru2 O3 174.1(10) . .
C27 Ru1 Ru2 O3 51.0(9) . .
O1 Ru1 Ru2 O3 -127.7(6) . .
N1 Ru1 Ru2 O3 -73.9(7) . .
Ru3 Ru1 Ru2 O3 116.7(5) . .
C28 Ru1 Ru2 O1 -58.2(10) . .
C27 Ru1 Ru2 O1 178.8(9) . .
O3 Ru1 Ru2 O1 127.7(6) . .
N1 Ru1 Ru2 O1 53.8(6) . .
Ru3 Ru1 Ru2 O1 -115.6(4) . .
C28 Ru1 Ru2 N2 -131.2(10) . .
C27 Ru1 Ru2 N2 105.8(9) . .
O1 Ru1 Ru2 N2 -73.0(6) . .
O3 Ru1 Ru2 N2 54.7(6) . .
N1 Ru1 Ru2 N2 -19.1(7) . .
Ru3 Ru1 Ru2 N2 171.5(5) . .
C28 Ru1 Ru2 Ru3 57.4(9) . .
C27 Ru1 Ru2 Ru3 -65.7(8) . .
O1 Ru1 Ru2 Ru3 115.6(4) . .
O3 Ru1 Ru2 Ru3 -116.7(5) . .
N1 Ru1 Ru2 Ru3 169.4(5) . .
C29 Ru2 Ru3 C33 -145(2) . .
C30 Ru2 Ru3 C33 127(2) . .
O3 Ru2 Ru3 C33 -46(2) . .
O1 Ru2 Ru3 C33 33(2) . .
N2 Ru2 Ru3 C33 -32(3) . .
Ru1 Ru2 Ru3 C33 -6(2) . .
C29 Ru2 Ru3 C32 135.5(9) . .
C30 Ru2 Ru3 C32 47.9(9) . .
O3 Ru2 Ru3 C32 -125.2(8) . .
O1 Ru2 Ru3 C32 -46.6(8) . .
N2 Ru2 Ru3 C32 -111.7(14) . .
Ru1 Ru2 Ru3 C32 -85.7(7) . .
C29 Ru2 Ru3 C34 43.3(10) . .
C30 Ru2 Ru3 C34 -44.3(10) . .
O3 Ru2 Ru3 C34 142.6(8) . .
O1 Ru2 Ru3 C34 -138.9(8) . .
N2 Ru2 Ru3 C34 156.1(14) . .
Ru1 Ru2 Ru3 C34 -177.9(7) . .
C29 Ru2 Ru3 C31 -53.3(9) . .
C30 Ru2 Ru3 C31 -140.9(9) . .
O3 Ru2 Ru3 C31 46.0(8) . .
O1 Ru2 Ru3 C31 124.5(7) . .
N2 Ru2 Ru3 C31 59.5(14) . .
Ru1 Ru2 Ru3 C31 85.5(7) . .
C29 Ru2 Ru3 Ru1 -138.8(6) . .
C30 Ru2 Ru3 Ru1 133.6(7) . .
O3 Ru2 Ru3 Ru1 -39.5(3) . .
O1 Ru2 Ru3 Ru1 39.0(3) . .
N2 Ru2 Ru3 Ru1 -26.0(12) . .
C28 Ru1 Ru3 C33 38.6(9) . .
C27 Ru1 Ru3 C33 -47.7(9) . .
O1 Ru1 Ru3 C33 138.5(7) . .
O3 Ru1 Ru3 C33 -143.2(7) . .
N1 Ru1 Ru3 C33 146.6(13) . .
Ru2 Ru1 Ru3 C33 178.3(6) . .
C28 Ru1 Ru3 C32 -53.0(8) . .
C27 Ru1 Ru3 C32 -139.2(8) . .
O1 Ru1 Ru3 C32 46.9(6) . .
O3 Ru1 Ru3 C32 125.3(6) . .
N1 Ru1 Ru3 C32 55.0(13) . .
Ru2 Ru1 Ru3 C32 86.7(6) . .
C28 Ru1 Ru3 C34 -134(2) . .
C27 Ru1 Ru3 C34 140(2) . .
O1 Ru1 Ru3 C34 -34(2) . .
O3 Ru1 Ru3 C34 44(2) . .
N1 Ru1 Ru3 C34 -26(2) . .
Ru2 Ru1 Ru3 C34 6(2) . .
C28 Ru1 Ru3 C31 134.3(9) . .
C27 Ru1 Ru3 C31 48.1(9) . .
O1 Ru1 Ru3 C31 -125.8(7) . .
O3 Ru1 Ru3 C31 -47.4(7) . .
N1 Ru1 Ru3 C31 -117.6(13) . .
Ru2 Ru1 Ru3 C31 -86.0(6) . .
C28 Ru1 Ru3 Ru2 -139.7(6) . .
C27 Ru1 Ru3 Ru2 134.1(6) . .
O1 Ru1 Ru3 Ru2 -39.8(3) . .
O3 Ru1 Ru3 Ru2 38.6(3) . .
N1 Ru1 Ru3 Ru2 -31.7(12) . .
C49 Ru4 Ru5 C51 -170(3) . .
C48 Ru4 Ru5 C51 109(3) . .
O13 Ru4 Ru5 C51 8(3) . .
O13 Ru4 Ru5 C51 -70(3) 2_656 .
N3 Ru4 Ru5 C51 -9(4) . .
Ru4 Ru4 Ru5 C51 -31(3) 2_656 .
C49 Ru4 Ru5 C51 28.8(17) . 2_656
C48 Ru4 Ru5 C51 -52.3(17) . 2_656
O13 Ru4 Ru5 C51 -153.1(14) . 2_656
O13 Ru4 Ru5 C51 128.9(14) 2_656 2_656
N3 Ru4 Ru5 C51 -170(3) . 2_656
Ru4 Ru4 Ru5 C51 167.3(13) 2_656 2_656
C49 Ru4 Ru5 C50 -51.7(16) . 2_656
C48 Ru4 Ru5 C50 -132.8(15) . 2_656
O13 Ru4 Ru5 C50 126.4(12) . 2_656
O13 Ru4 Ru5 C50 48.4(12) 2_656 2_656
N3 Ru4 Ru5 C50 109(3) . 2_656
Ru4 Ru4 Ru5 C50 86.8(11) 2_656 2_656
C49 Ru4 Ru5 C50 134.6(15) . .
C48 Ru4 Ru5 C50 53.5(15) . .
O13 Ru4 Ru5 C50 -47.4(12) . .
O13 Ru4 Ru5 C50 -125.3(12) 2_656 .
N3 Ru4 Ru5 C50 -64(3) . .
Ru4 Ru4 Ru5 C50 -86.9(11) 2_656 .
C49 Ru4 Ru5 Ru4 -138.6(11) . 2_656
C48 Ru4 Ru5 Ru4 140.3(11) . 2_656
O13 Ru4 Ru5 Ru4 39.5(4) . 2_656
O13 Ru4 Ru5 Ru4 -38.5(5) 2_656 2_656
N3 Ru4 Ru5 Ru4 23(2) . 2_656
C28 Ru1 N1 C5 99.7(14) . .
C27 Ru1 N1 C5 -172.6(13) . .
O1 Ru1 N1 C5 0.9(12) . .
O3 Ru1 N1 C5 -76.3(13) . .
Ru3 Ru1 N1 C5 -7(2) . .
Ru2 Ru1 N1 C5 -34.6(13) . .
C28 Ru1 N1 C1 -86.1(16) . .
C27 Ru1 N1 C1 1.6(17) . .
O1 Ru1 N1 C1 175.1(15) . .
O3 Ru1 N1 C1 98.0(15) . .
Ru3 Ru1 N1 C1 166.9(11) . .
Ru2 Ru1 N1 C1 139.6(14) . .
C29 Ru2 N2 C18 94.8(15) . .
C30 Ru2 N2 C18 -176.0(15) . .
O3 Ru2 N2 C18 -3.6(13) . .
O1 Ru2 N2 C18 -81.1(14) . .
Ru3 Ru2 N2 C18 -17(2) . .
Ru1 Ru2 N2 C18 -39.8(14) . .
C29 Ru2 N2 C14 -84.0(14) . .
C30 Ru2 N2 C14 5.2(15) . .
O3 Ru2 N2 C14 177.5(13) . .
O1 Ru2 N2 C14 100.0(13) . .
Ru3 Ru2 N2 C14 163.8(10) . .
Ru1 Ru2 N2 C14 141.4(12) . .
C49 Ru4 N3 C35 2(3) . .
C48 Ru4 N3 C35 84(3) . .
O13 Ru4 N3 C35 -176(3) . .
O13 Ru4 N3 C35 -99(3) 2_656 .
Ru5 Ru4 N3 C35 -159(2) . .
Ru4 Ru4 N3 C35 -140(3) 2_656 .
C49 Ru4 N3 C39 -178(2) . .
C48 Ru4 N3 C39 -96(2) . .
O13 Ru4 N3 C39 4(2) . .
O13 Ru4 N3 C39 82(2) 2_656 .
Ru5 Ru4 N3 C39 21(4) . .
Ru4 Ru4 N3 C39 40(2) 2_656 .
C28 Ru1 O1 C6 -90.1(13) . .
C27 Ru1 O1 C6 124(6) . .
O3 Ru1 O1 C6 97.3(11) . .
N1 Ru1 O1 C6 4.1(11) . .
Ru3 Ru1 O1 C6 -178.8(11) . .
Ru2 Ru1 O1 C6 131.4(12) . .
C28 Ru1 O1 Ru2 138.5(8) . .
C27 Ru1 O1 Ru2 -8(6) . .
O3 Ru1 O1 Ru2 -34.1(4) . .
N1 Ru1 O1 Ru2 -127.3(5) . .
Ru3 Ru1 O1 Ru2 49.8(3) . .
C29 Ru2 O1 C6 -153(6) . .
C30 Ru2 O1 C6 97.3(15) . .
O3 Ru2 O1 C6 -87.3(14) . .
N2 Ru2 O1 C6 -9.4(14) . .
Ru3 Ru2 O1 C6 -172.2(13) . .
Ru1 Ru2 O1 C6 -122.2(15) . .
C29 Ru2 O1 Ru1 -31(6) . .
C30 Ru2 O1 Ru1 -140.5(7) . .
O3 Ru2 O1 Ru1 34.9(4) . .
N2 Ru2 O1 Ru1 112.8(6) . .
Ru3 Ru2 O1 Ru1 -50.0(3) . .
C29 Ru2 O3 C19 -88.6(13) . .
C30 Ru2 O3 C19 129(5) . .
O1 Ru2 O3 C19 97.7(12) . .
N2 Ru2 O3 C19 5.3(11) . .
Ru3 Ru2 O3 C19 -179.1(11) . .
Ru1 Ru2 O3 C19 131.8(13) . .
C29 Ru2 O3 Ru1 139.6(7) . .
C30 Ru2 O3 Ru1 -3(5) . .
O1 Ru2 O3 Ru1 -34.0(4) . .
N2 Ru2 O3 Ru1 -126.4(5) . .
Ru3 Ru2 O3 Ru1 49.1(3) . .
C28 Ru1 O3 C19 -159(5) . .
C27 Ru1 O3 C19 94.7(13) . .
O1 Ru1 O3 C19 -88.5(12) . .
N1 Ru1 O3 C19 -11.0(13) . .
Ru3 Ru1 O3 C19 -172.5(12) . .
Ru2 Ru1 O3 C19 -123.3(13) . .
C28 Ru1 O3 Ru2 -36(5) . .
C27 Ru1 O3 Ru2 -142.0(8) . .
O1 Ru1 O3 Ru2 34.8(5) . .
N1 Ru1 O3 Ru2 112.3(7) . .
Ru3 Ru1 O3 Ru2 -49.2(3) . .
C49 Ru4 O13 C40 -102(37) . .
C48 Ru4 O13 C40 87(2) . .
O13 Ru4 O13 C40 -97.0(19) 2_656 .
N3 Ru4 O13 C40 -7(2) . .
Ru5 Ru4 O13 C40 180(2) . .
Ru4 Ru4 O13 C40 -131(2) 2_656 .
C49 Ru4 O13 Ru4 29(37) . 2_656
C48 Ru4 O13 Ru4 -142.7(12) . 2_656
O13 Ru4 O13 Ru4 33.7(10) 2_656 2_656
N3 Ru4 O13 Ru4 123.5(10) . 2_656
Ru5 Ru4 O13 Ru4 -49.6(5) . 2_656
C5 N1 C1 C2 4(3) . .
Ru1 N1 C1 C2 -169.9(16) . .
N1 C1 C2 C3 0(3) . .
C1 C2 C3 C4 0(4) . .
C2 C3 C4 C5 -3(3) . .
C1 N1 C5 C4 -7(3) . .
Ru1 N1 C5 C4 167.5(14) . .
C1 N1 C5 C6 -179.9(16) . .
Ru1 N1 C5 C6 -5(2) . .
C3 C4 C5 N1 6(3) . .
C3 C4 C5 C6 178.3(18) . .
Ru1 O1 C6 C5 -8(2) . .
Ru2 O1 C6 C5 103.3(17) . .
Ru1 O1 C6 C7 109.9(14) . .
Ru2 O1 C6 C7 -138.4(13) . .
N1 C5 C6 O1 9(3) . .
C4 C5 C6 O1 -163.3(18) . .
N1 C5 C6 C7 -109.9(18) . .
C4 C5 C6 C7 78(2) . .
O1 C6 C7 C8 -94(2) . .
C5 C6 C7 C8 32(3) . .
O1 C6 C7 C12 83(2) . .
C5 C6 C7 C12 -151.2(19) . .
C12 C7 C8 C9 -6(3) . .
C6 C7 C8 C9 171.1(18) . .
C7 C8 C9 C10 4(3) . .
C8 C9 C10 O2 175.8(18) . .
C8 C9 C10 C11 -3(3) . .
C13 O2 C10 C9 -179(2) . .
C13 O2 C10 C11 0(3) . .
C9 C10 C11 C12 4(3) . .
O2 C10 C11 C12 -175.3(19) . .
C10 C11 C12 C7 -5(3) . .
C8 C7 C12 C11 7(3) . .
C6 C7 C12 C11 -170(2) . .
C18 N2 C14 C15 1(3) . .
Ru2 N2 C14 C15 179.6(13) . .
N2 C14 C15 C16 -4(3) . .
C14 C15 C16 C17 6(3) . .
C15 C16 C17 C18 -4(3) . .
C14 N2 C18 C17 1(3) . .
Ru2 N2 C18 C17 -178.4(15) . .
C14 N2 C18 C19 -179.8(15) . .
Ru2 N2 C18 C19 1(2) . .
C16 C17 C18 N2 1(3) . .
C16 C17 C18 C19 -178.5(18) . .
Ru2 O3 C19 C20 123.3(14) . .
Ru1 O3 C19 C20 -124.5(14) . .
Ru2 O3 C19 C18 -6.3(18) . .
Ru1 O3 C19 C18 106.0(15) . .
N2 C18 C19 O3 3(2) . .
C17 C18 C19 O3 -177.1(18) . .
N2 C18 C19 C20 -124(2) . .
C17 C18 C19 C20 56(3) . .
O3 C19 C20 C21 116(2) . .
C18 C19 C20 C21 -115(2) . .
O3 C19 C20 C25 -66(2) . .
C18 C19 C20 C25 62(3) . .
C25 C20 C21 C22 1(3) . .
C19 C20 C21 C22 177.9(17) . .
C20 C21 C22 C23 -6(3) . .
C26 O4 C23 C22 18(3) . .
C26 O4 C23 C24 178(2) . .
C21 C22 C23 O4 172(2) . .
C21 C22 C23 C24 13(4) . .
O4 C23 C24 C25 -176.5(19) . .
C22 C23 C24 C25 -14(3) . .
C23 C24 C25 C20 10(3) . .
C21 C20 C25 C24 -3(3) . .
C19 C20 C25 C24 180.0(18) . .
C28 Ru1 C27 O5 105(9) . .
O1 Ru1 C27 O5 -108(10) . .
O3 Ru1 C27 O5 -83(9) . .
N1 Ru1 C27 O5 10(9) . .
Ru3 Ru1 C27 O5 -165(9) . .
Ru2 Ru1 C27 O5 -115(9) . .
C27 Ru1 C28 O6 102(19) . .
O1 Ru1 C28 O6 -74(19) . .
O3 Ru1 C28 O6 -5(23) . .
N1 Ru1 C28 O6 -153(18) . .
Ru3 Ru1 C28 O6 8(19) . .
Ru2 Ru1 C28 O6 -37(19) . .
C30 Ru2 C29 O7 79(24) . .
O3 Ru2 C29 O7 -95(24) . .
O1 Ru2 C29 O7 -30(29) . .
N2 Ru2 C29 O7 -174(24) . .
Ru3 Ru2 C29 O7 -12(24) . .
Ru1 Ru2 C29 O7 -58(24) . .
C29 Ru2 C30 O8 135(30) . .
O3 Ru2 C30 O8 -82(31) . .
O1 Ru2 C30 O8 -52(30) . .
N2 Ru2 C30 O8 40(31) . .
Ru3 Ru2 C30 O8 -134(30) . .
Ru1 Ru2 C30 O8 -85(30) . .
C33 Ru3 C31 O9 57(40) . .
C32 Ru3 C31 O9 -70(41) . .
C34 Ru3 C31 O9 162(40) . .
Ru2 Ru3 C31 O9 -107(40) . .
Ru1 Ru3 C31 O9 -41(40) . .
C33 Ru3 C32 O10 -88(23) . .
C34 Ru3 C32 O10 168(23) . .
C31 Ru3 C32 O10 40(24) . .
Ru2 Ru3 C32 O10 76(23) . .
Ru1 Ru3 C32 O10 10(22) . .
C32 Ru3 C33 O11 178(100) . .
C34 Ru3 C33 O11 -89(90) . .
C31 Ru3 C33 O11 10(90) . .
Ru2 Ru3 C33 O11 100(90) . .
Ru1 Ru3 C33 O11 94(90) . .
C33 Ru3 C34 O12 26(15) . .
C32 Ru3 C34 O12 119(15) . .
C31 Ru3 C34 O12 -73(15) . .
Ru2 Ru3 C34 O12 -157(15) . .
Ru1 Ru3 C34 O12 -162(13) . .
C39 N3 C35 C36 -1(5) . .
Ru4 N3 C35 C36 180(2) . .
N3 C35 C36 C37 0(6) . .
C35 C36 C37 C38 0(6) . .
C36 C37 C38 C39 1(6) . .
C37 C38 C39 C40 180(3) . .
C37 C38 C39 N3 -1(6) . .
C35 N3 C39 C40 180(5) . .
Ru4 N3 C39 C40 -1(6) . .
C35 N3 C39 C38 1(5) . .
Ru4 N3 C39 C38 -179(3) . .
C38 C39 C40 C41 -74(4) . .
N3 C39 C40 C41 107(6) . .
C38 C39 C40 O13 174(3) . .
N3 C39 C40 O13 -4(6) . .
Ru4 O13 C40 C39 8(4) . .
Ru4 O13 C40 C39 -110(3) 2_656 .
Ru4 O13 C40 C41 -110(3) . .
Ru4 O13 C40 C41 131(2) 2_656 .
C39 C40 C41 C46 171(5) . .
O13 C40 C41 C46 -85(4) . .
C39 C40 C41 C42 -9(6) . .
O13 C40 C41 C42 95(4) . .
C46 C41 C42 C43 0(5) . .
C40 C41 C42 C43 -180(3) . .
C41 C42 C43 C44 -1(5) . .
C42 C43 C44 C45 1(5) . .
C42 C43 C44 O14 180(3) . .
C47 O14 C44 C43 169(3) . .
C47 O14 C44 C45 -12(4) . .
C43 C44 C45 C46 0(5) . .
O14 C44 C45 C46 -179(3) . .
C44 C45 C46 C41 -1(5) . .
C42 C41 C46 C45 1(5) . .
C40 C41 C46 C45 -179(3) . .
C49 Ru4 C48 O15 -157(9) . .
O13 Ru4 C48 O15 23(9) . .
O13 Ru4 C48 O15 -43(25) 2_656 .
N3 Ru4 C48 O15 98(9) . .
Ru5 Ru4 C48 O15 -61(9) . .
Ru4 Ru4 C48 O15 -13(10) 2_656 .
C48 Ru4 C49 O16 114(13) . .
O13 Ru4 C49 O16 -58(45) . .
O13 Ru4 C49 O16 -63(13) 2_656 .
N3 Ru4 C49 O16 -152(13) . .
Ru5 Ru4 C49 O16 20(13) . .
Ru4 Ru4 C49 O16 -30(14) 2_656 .
C51 Ru5 C50 O17 46(35) . .
C51 Ru5 C50 O17 -63(35) 2_656 .
C50 Ru5 C50 O17 172(35) 2_656 .
Ru4 Ru5 C50 O17 140(35) 2_656 .
Ru4 Ru5 C50 O17 -155(35) . .
C51 Ru5 C51 O18 -93(12) 2_656 .
C50 Ru5 C51 O18 -7(13) 2_656 .
C50 Ru5 C51 O18 163(13) . .
Ru4 Ru5 C51 O18 79(12) 2_656 .
Ru4 Ru5 C51 O18 107(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.067 0.000 693.7 3.5
2 0.500 -0.066 0.000 693.7 3.5
