#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028780.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_7028780
loop_
_publ_author_name
'Mandal, Abhishek'
'Kundu, Tanaya'
'Ehret, Fabian'
'Bubrin, Martina'
'Mobin, Shaikh M.'
'Kaim, Wolfgang'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Varying electronic structural forms of ruthenium complexes of
 non-innocent 9,10-phenanthrenequinonoid ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2473
_journal_page_last               2487
_journal_paper_doi               10.1039/c3dt53104j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H112 N7 O14 Ru3.5'
_chemical_formula_weight         1941.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.970(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1917(4)
_cell_length_b                   20.7180(4)
_cell_length_c                   36.2929(5)
_cell_measurement_reflns_used    23201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6403
_cell_measurement_theta_min      3.0173
_cell_volume                     18211.0(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            70181
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8024
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         16028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0320
_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)+(0.0424P)²+18.1572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                13500
_reflns_number_total             16028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53104j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        18211.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C96 H112 N7 O14 Ru3.50'
_cod_database_code               7028780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.268668(9) 0.420899(11) 0.434485(6) 0.02380(6) Uani 1 1 d .
Ru2 Ru 0.393697(9) 0.365097(10) 0.349896(6) 0.02177(6) Uani 1 1 d .
Ru3 Ru 0.412496(10) 0.008808(12) 0.527646(6) 0.02808(7) Uani 1 1 d .
Ru4 Ru 0.5000 0.367995(15) 0.2500 0.02381(8) Uani 1 2 d S
O1 O 0.29525(9) 0.47233(9) 0.48328(6) 0.0314(5) Uani 1 1 d .
O2 O 0.32994(8) 0.35360(9) 0.45330(6) 0.0303(5) Uani 1 1 d .
O3 O 0.22175(8) 0.36777(9) 0.46271(5) 0.0298(5) Uani 1 1 d .
O4 O 0.24156(8) 0.36344(9) 0.38683(5) 0.0278(4) Uani 1 1 d .
O5 O 0.42009(8) 0.42008(9) 0.39862(5) 0.0253(4) Uani 1 1 d .
O6 O 0.47236(8) 0.32681(9) 0.35887(5) 0.0268(4) Uani 1 1 d .
O7 O 0.37737(8) 0.29309(9) 0.38443(5) 0.0274(4) Uani 1 1 d .
O8 O 0.37237(8) 0.30734(9) 0.30413(5) 0.0294(4) Uani 1 1 d .
O9 O 0.46373(8) 0.08653(10) 0.52963(6) 0.0339(5) Uani 1 1 d .
O10 O 0.40402(8) 0.03272(10) 0.58138(5) 0.0319(5) Uani 1 1 d .
O11 O 0.48375(8) -0.04146(10) 0.55323(5) 0.0317(5) Uani 1 1 d .
O12 O 0.36516(8) -0.06829(10) 0.53099(6) 0.0350(5) Uani 1 1 d .
O13 O 0.41618(8) 0.37029(9) 0.23416(6) 0.0305(5) Uani 1 1 d .
O14 O 0.49938(8) 0.44038(9) 0.20988(5) 0.0281(4) Uani 1 1 d .
N1 N 0.21530(10) 0.49018(11) 0.41273(6) 0.0268(5) Uani 1 1 d .
H1N H 0.1816 0.4897 0.4154 0.032 Uiso 1 1 calc R
N2 N 0.31114(9) 0.47517(11) 0.40882(6) 0.0244(5) Uani 1 1 d .
H2N H 0.3447 0.4642 0.4084 0.029 Uiso 1 1 calc R
N3 N 0.31936(9) 0.40273(11) 0.33699(6) 0.0242(5) Uani 1 1 d .
H3N H 0.2946 0.3895 0.3483 0.029 Uiso 1 1 calc R
N4 N 0.39981(9) 0.43454(11) 0.31446(6) 0.0237(5) Uani 1 1 d .
H4N H 0.4316 0.4438 0.3101 0.028 Uiso 1 1 calc R
N5 N 0.34447(10) 0.05039(12) 0.49655(7) 0.0304(6) Uani 1 1 d .
H5N H 0.3246 0.0758 0.5070 0.036 Uiso 1 1 calc R
N6 N 0.41414(10) -0.01328(12) 0.47569(7) 0.0313(6) Uani 1 1 d .
H6N H 0.4429 -0.0329 0.4714 0.038 Uiso 1 1 calc R
N7 N 0.50657(9) 0.29448(11) 0.21753(6) 0.0262(5) Uani 1 1 d .
H7N H 0.5097 0.3004 0.1942 0.031 Uiso 1 1 calc R
C1 C 0.23202(11) 0.53705(13) 0.39419(7) 0.0242(6) Uani 1 1 d .
C2 C 0.19928(12) 0.59090(13) 0.37476(8) 0.0267(6) Uani 1 1 d .
C3 C 0.14326(12) 0.59719(15) 0.37376(8) 0.0329(7) Uani 1 1 d .
H3 H 0.1271 0.5669 0.3871 0.039 Uiso 1 1 calc R
C4 C 0.11181(14) 0.64637(16) 0.35386(9) 0.0406(8) Uani 1 1 d .
H4 H 0.0739 0.6497 0.3530 0.049 Uiso 1 1 calc R
C5 C 0.13565(15) 0.69164(17) 0.33480(9) 0.0444(8) Uani 1 1 d .
H5 H 0.1139 0.7261 0.3212 0.053 Uiso 1 1 calc R
C6 C 0.19021(14) 0.68673(16) 0.33562(9) 0.0385(8) Uani 1 1 d .
H6 H 0.2058 0.7181 0.3226 0.046 Uiso 1 1 calc R
C7 C 0.22367(13) 0.63629(14) 0.35531(8) 0.0289(6) Uani 1 1 d .
C8 C 0.28173(13) 0.62992(14) 0.35512(8) 0.0292(7) Uani 1 1 d .
C9 C 0.30752(15) 0.67544(16) 0.33719(10) 0.0430(8) Uani 1 1 d .
H9 H 0.2873 0.7124 0.3257 0.052 Uiso 1 1 calc R
C10 C 0.36104(16) 0.66812(18) 0.33585(11) 0.0511(9) Uani 1 1 d .
H10 H 0.3772 0.6995 0.3232 0.061 Uiso 1 1 calc R
C11 C 0.39166(14) 0.61506(16) 0.35285(10) 0.0427(8) Uani 1 1 d .
H11 H 0.4289 0.6103 0.3522 0.051 Uiso 1 1 calc R
C12 C 0.36778(13) 0.56933(15) 0.37075(8) 0.0335(7) Uani 1 1 d .
H12 H 0.3886 0.5327 0.3821 0.040 Uiso 1 1 calc R
C13 C 0.31334(12) 0.57604(13) 0.37249(8) 0.0261(6) Uani 1 1 d .
C14 C 0.28799(11) 0.52874(13) 0.39205(7) 0.0239(6) Uani 1 1 d .
C15 C 0.35578(16) 0.51395(17) 0.53898(10) 0.0485(9) Uani 1 1 d .
H15A H 0.3544 0.5573 0.5280 0.073 Uiso 1 1 calc R
H15B H 0.3929 0.5058 0.5558 0.073 Uiso 1 1 calc R
H15C H 0.3287 0.5107 0.5538 0.073 Uiso 1 1 calc R
C16 C 0.34246(13) 0.46461(15) 0.50711(9) 0.0342(7) Uani 1 1 d .
C17 C 0.38065(13) 0.41649(16) 0.50586(9) 0.0377(7) Uani 1 1 d .
H17 H 0.4155 0.4191 0.5245 0.045 Uiso 1 1 calc R
C18 C 0.37321(12) 0.36469(15) 0.48012(9) 0.0326(7) Uani 1 1 d .
C19 C 0.41923(13) 0.31669(17) 0.48360(10) 0.0431(8) Uani 1 1 d .
H19A H 0.4061 0.2734 0.4876 0.065 Uiso 1 1 calc R
H19B H 0.4504 0.3283 0.5054 0.065 Uiso 1 1 calc R
H19C H 0.4311 0.3171 0.4600 0.065 Uiso 1 1 calc R
C20 C 0.16647(16) 0.28473(17) 0.47619(10) 0.0497(9) Uani 1 1 d .
H20A H 0.1946 0.2713 0.4994 0.075 Uiso 1 1 calc R
H20B H 0.1463 0.2467 0.4636 0.075 Uiso 1 1 calc R
H20C H 0.1406 0.3146 0.4831 0.075 Uiso 1 1 calc R
C21 C 0.19389(13) 0.31779(14) 0.44930(9) 0.0347(7) Uani 1 1 d .
C22 C 0.18671(14) 0.29292(15) 0.41289(9) 0.0404(8) Uani 1 1 d .
H22 H 0.1637 0.2559 0.4067 0.049 Uiso 1 1 calc R
C23 C 0.20909(12) 0.31550(14) 0.38424(9) 0.0316(7) Uani 1 1 d .
C24 C 0.19395(15) 0.28217(17) 0.34604(9) 0.0456(8) Uani 1 1 d .
H24A H 0.1624 0.3042 0.3287 0.068 Uiso 1 1 calc R
H24B H 0.1841 0.2372 0.3493 0.068 Uiso 1 1 calc R
H24C H 0.2255 0.2833 0.3351 0.068 Uiso 1 1 calc R
C25 C 0.30791(11) 0.44870(13) 0.31062(7) 0.0241(6) Uani 1 1 d .
C26 C 0.25500(12) 0.48036(14) 0.29550(8) 0.0276(6) Uani 1 1 d .
C27 C 0.20822(12) 0.46356(16) 0.30744(8) 0.0340(7) Uani 1 1 d .
H27 H 0.2110 0.4305 0.3260 0.041 Uiso 1 1 calc R
C28 C 0.15894(13) 0.49410(17) 0.29266(9) 0.0413(8) Uani 1 1 d .
H28 H 0.1279 0.4829 0.3014 0.050 Uiso 1 1 calc R
C29 C 0.15402(14) 0.54144(18) 0.26492(10) 0.0459(9) Uani 1 1 d .
H29 H 0.1195 0.5621 0.2543 0.055 Uiso 1 1 calc R
C30 C 0.19916(14) 0.55829(16) 0.25288(9) 0.0406(8) Uani 1 1 d .
H30 H 0.1951 0.5903 0.2336 0.049 Uiso 1 1 calc R
C31 C 0.25093(12) 0.52992(14) 0.26805(8) 0.0300(7) Uani 1 1 d .
C32 C 0.29995(13) 0.55128(14) 0.25678(8) 0.0306(7) Uani 1 1 d .
C33 C 0.29871(15) 0.60605(16) 0.23350(9) 0.0407(8) Uani 1 1 d .
H33 H 0.2650 0.6291 0.2243 0.049 Uiso 1 1 calc R
C34 C 0.34443(16) 0.62704(16) 0.22368(9) 0.0447(9) Uani 1 1 d .
H34 H 0.3424 0.6648 0.2085 0.054 Uiso 1 1 calc R
C35 C 0.39361(15) 0.59345(15) 0.23581(9) 0.0402(8) Uani 1 1 d .
H35 H 0.4251 0.6071 0.2282 0.048 Uiso 1 1 calc R
C36 C 0.39672(13) 0.54014(14) 0.25891(8) 0.0328(7) Uani 1 1 d .
H36 H 0.4305 0.5172 0.2673 0.039 Uiso 1 1 calc R
C37 C 0.35075(12) 0.51936(13) 0.27012(8) 0.0277(6) Uani 1 1 d .
C38 C 0.35480(11) 0.46662(13) 0.29758(8) 0.0240(6) Uani 1 1 d .
C39 C 0.47918(13) 0.46846(16) 0.45290(9) 0.0373(7) Uani 1 1 d .
H39A H 0.4802 0.5122 0.4428 0.056 Uiso 1 1 calc R
H39B H 0.5145 0.4590 0.4717 0.056 Uiso 1 1 calc R
H39C H 0.4492 0.4653 0.4653 0.056 Uiso 1 1 calc R
C40 C 0.46946(12) 0.42067(14) 0.42056(8) 0.0279(6) Uani 1 1 d .
C41 C 0.51329(12) 0.38307(14) 0.41667(8) 0.0306(7) Uani 1 1 d .
H41 H 0.5471 0.3875 0.4362 0.037 Uiso 1 1 calc R
C42 C 0.51332(12) 0.33953(14) 0.38733(8) 0.0282(6) Uani 1 1 d .
C43 C 0.56604(13) 0.30469(17) 0.38800(10) 0.0430(8) Uani 1 1 d .
H43A H 0.5599 0.2580 0.3881 0.065 Uiso 1 1 calc R
H43B H 0.5949 0.3169 0.4111 0.065 Uiso 1 1 calc R
H43C H 0.5776 0.3165 0.3652 0.065 Uiso 1 1 calc R
C44 C 0.32564(14) 0.20823(15) 0.40035(9) 0.0389(8) Uani 1 1 d .
H44A H 0.3575 0.1885 0.4186 0.058 Uiso 1 1 calc R
H44B H 0.3002 0.1744 0.3873 0.058 Uiso 1 1 calc R
H44C H 0.3066 0.2369 0.4140 0.058 Uiso 1 1 calc R
C45 C 0.34502(12) 0.24670(14) 0.37115(9) 0.0309(7) Uani 1 1 d .
C46 C 0.32686(14) 0.22860(15) 0.33225(9) 0.0387(8) Uani 1 1 d .
H46 H 0.3013 0.1939 0.3260 0.046 Uiso 1 1 calc R
C47 C 0.34288(14) 0.25673(15) 0.30234(9) 0.0357(7) Uani 1 1 d .
C48 C 0.32610(19) 0.22770(18) 0.26252(10) 0.0608(12) Uani 1 1 d .
H48A H 0.3285 0.2607 0.2437 0.091 Uiso 1 1 calc R
H48B H 0.2881 0.2118 0.2569 0.091 Uiso 1 1 calc R
H48C H 0.3508 0.1918 0.2612 0.091 Uiso 1 1 calc R
C49 C 0.33005(12) 0.03841(14) 0.45944(8) 0.0286(6) Uani 1 1 d .
C50 C 0.27928(12) 0.05846(14) 0.43169(8) 0.0289(6) Uani 1 1 d .
C51 C 0.23939(13) 0.09537(15) 0.44250(9) 0.0347(7) Uani 1 1 d .
H51 H 0.2458 0.1081 0.4685 0.042 Uiso 1 1 calc R
C52 C 0.19121(13) 0.11341(16) 0.41617(9) 0.0383(8) Uani 1 1 d .
H52 H 0.1645 0.1385 0.4239 0.046 Uiso 1 1 calc R
C53 C 0.18190(14) 0.09466(17) 0.37823(10) 0.0424(8) Uani 1 1 d .
H53 H 0.1484 0.1065 0.3600 0.051 Uiso 1 1 calc R
C54 C 0.22044(13) 0.05927(16) 0.36671(9) 0.0389(8) Uani 1 1 d .
H54 H 0.2131 0.0470 0.3406 0.047 Uiso 1 1 calc R
C55 C 0.27021(12) 0.04081(14) 0.39257(8) 0.0316(7) Uani 1 1 d .
C56 C 0.31297(13) 0.00488(14) 0.38027(8) 0.0322(7) Uani 1 1 d .
C57 C 0.30584(14) -0.01159(16) 0.34136(9) 0.0404(8) Uani 1 1 d .
H57 H 0.2729 0.0009 0.3228 0.049 Uiso 1 1 calc R
C58 C 0.34542(15) -0.04512(17) 0.32985(9) 0.0457(9) Uani 1 1 d .
H58 H 0.3396 -0.0558 0.3036 0.055 Uiso 1 1 calc R
C59 C 0.39387(14) -0.06335(16) 0.35645(9) 0.0402(8) Uani 1 1 d .
H59 H 0.4209 -0.0873 0.3485 0.048 Uiso 1 1 calc R
C60 C 0.40279(13) -0.04673(15) 0.39434(9) 0.0359(7) Uani 1 1 d .
H60 H 0.4367 -0.0580 0.4123 0.043 Uiso 1 1 calc R
C61 C 0.36271(12) -0.01345(14) 0.40690(8) 0.0296(7) Uani 1 1 d .
C62 C 0.37075(12) 0.00209(14) 0.44720(8) 0.0280(6) Uani 1 1 d .
C63 C 0.51264(15) 0.18195(17) 0.55033(11) 0.0491(9) Uani 1 1 d .
H63A H 0.5480 0.1637 0.5492 0.074 Uiso 1 1 calc R
H63B H 0.5188 0.2127 0.5716 0.074 Uiso 1 1 calc R
H63C H 0.4953 0.2043 0.5262 0.074 Uiso 1 1 calc R
C64 C 0.47537(13) 0.12867(15) 0.55631(9) 0.0346(7) Uani 1 1 d .
C65 C 0.45793(14) 0.12788(16) 0.58947(9) 0.0400(8) Uani 1 1 d .
H65 H 0.4698 0.1629 0.6066 0.048 Uiso 1 1 calc R
C66 C 0.42506(12) 0.08177(16) 0.60046(8) 0.0330(7) Uani 1 1 d .
C67 C 0.41370(15) 0.08696(18) 0.63924(9) 0.0463(9) Uani 1 1 d .
H67A H 0.3739 0.0833 0.6360 0.069 Uiso 1 1 calc R
H67B H 0.4269 0.1288 0.6508 0.069 Uiso 1 1 calc R
H67C H 0.4330 0.0521 0.6559 0.069 Uiso 1 1 calc R
C68 C 0.54201(14) -0.13193(17) 0.56197(9) 0.0423(8) Uani 1 1 d .
H68A H 0.5544 -0.1333 0.5386 0.063 Uiso 1 1 calc R
H68B H 0.5409 -0.1759 0.5717 0.063 Uiso 1 1 calc R
H68C H 0.5677 -0.1057 0.5814 0.063 Uiso 1 1 calc R
C69 C 0.48532(13) -0.10272(16) 0.55299(8) 0.0345(7) Uani 1 1 d .
C70 C 0.43948(14) -0.14374(16) 0.54553(9) 0.0395(8) Uani 1 1 d .
H70 H 0.4469 -0.1888 0.5461 0.047 Uiso 1 1 calc R
C71 C 0.38414(14) -0.12574(16) 0.53736(8) 0.0368(8) Uani 1 1 d .
C72 C 0.34072(15) -0.17594(17) 0.53660(10) 0.0476(9) Uani 1 1 d .
H72A H 0.3312 -0.1754 0.5610 0.071 Uiso 1 1 calc R
H72B H 0.3549 -0.2186 0.5326 0.071 Uiso 1 1 calc R
H72C H 0.3077 -0.1665 0.5156 0.071 Uiso 1 1 calc R
C73 C 0.50616(11) 0.23630(13) 0.23161(8) 0.0249(6) Uani 1 1 d .
C74 C 0.51598(11) 0.17574(14) 0.21439(8) 0.0270(6) Uani 1 1 d .
C75 C 0.53347(13) 0.17451(15) 0.18073(9) 0.0342(7) Uani 1 1 d .
H75 H 0.5409 0.2139 0.1697 0.041 Uiso 1 1 calc R
C76 C 0.53982(14) 0.11685(17) 0.16373(9) 0.0419(8) Uani 1 1 d .
H76 H 0.5528 0.1165 0.1415 0.050 Uiso 1 1 calc R
C77 C 0.52735(14) 0.05937(16) 0.17885(10) 0.0435(8) Uani 1 1 d .
H77 H 0.5297 0.0198 0.1662 0.052 Uiso 1 1 calc R
C78 C 0.51160(13) 0.05951(15) 0.21228(9) 0.0372(7) Uani 1 1 d .
H78 H 0.5036 0.0196 0.2225 0.045 Uiso 1 1 calc R
C79 C 0.50711(11) 0.11691(14) 0.23156(8) 0.0278(6) Uani 1 1 d .
C80 C 0.32453(13) 0.38711(18) 0.19901(10) 0.0461(9) Uani 1 1 d .
H80A H 0.3148 0.3436 0.1888 0.069 Uiso 1 1 calc R
H80B H 0.3035 0.4189 0.1808 0.069 Uiso 1 1 calc R
H80C H 0.3157 0.3916 0.2235 0.069 Uiso 1 1 calc R
C81 C 0.38544(12) 0.39828(14) 0.20494(9) 0.0321(7) Uani 1 1 d .
C82 C 0.40349(13) 0.43753(15) 0.17957(9) 0.0351(7) Uani 1 1 d .
H82 H 0.3762 0.4518 0.1574 0.042 Uiso 1 1 calc R
C83 C 0.45705(13) 0.45774(14) 0.18344(8) 0.0300(7) Uani 1 1 d .
C84 C 0.46832(15) 0.50586(16) 0.15533(9) 0.0432(8) Uani 1 1 d .
H84A H 0.4827 0.5459 0.1688 0.065 Uiso 1 1 calc R
H84B H 0.4340 0.5150 0.1355 0.065 Uiso 1 1 calc R
H84C H 0.4956 0.4880 0.1434 0.065 Uiso 1 1 calc R
C101 C 0.2819(2) 0.8335(2) 0.41984(15) 0.0821(14) Uani 1 1 d .
H10A H 0.3083 0.8611 0.4385 0.098 Uiso 1 1 calc R
H10B H 0.2928 0.8339 0.3956 0.098 Uiso 1 1 calc R
C102 C 0.2255(2) 0.8618(3) 0.41252(16) 0.0927(17) Uani 1 1 d .
H10C H 0.1989 0.8343 0.3945 0.139 Uiso 1 1 calc R
H10D H 0.2252 0.9050 0.4015 0.139 Uiso 1 1 calc R
H10E H 0.2155 0.8647 0.4367 0.139 Uiso 1 1 calc R
C110 C 0.28647(18) 0.7644(2) 0.43525(12) 0.0612(11) Uani 1 1 d .
H11A H 0.2736 0.7639 0.4587 0.073 Uiso 1 1 calc R
H11B H 0.2611 0.7367 0.4160 0.073 Uiso 1 1 calc R
C777 C 0.4047(3) 0.6405(3) 0.47025(15) 0.105(2) Uani 1 1 d .
H77A H 0.4165 0.6415 0.4467 0.157 Uiso 1 1 calc R
H77B H 0.4040 0.5957 0.4788 0.157 Uiso 1 1 calc R
H77C H 0.4307 0.6655 0.4902 0.157 Uiso 1 1 calc R
C888 C 0.3482(2) 0.6692(2) 0.46270(13) 0.0749(13) Uani 1 1 d .
H88A H 0.3383 0.6721 0.4872 0.090 Uiso 1 1 calc R
H88B H 0.3214 0.6398 0.4456 0.090 Uiso 1 1 calc R
C999 C 0.34280(18) 0.7352(2) 0.44464(11) 0.0635(11) Uani 1 1 d .
H99A H 0.3688 0.7647 0.4623 0.076 Uiso 1 1 calc R
H99B H 0.3544 0.7324 0.4207 0.076 Uiso 1 1 calc R
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
N2 Ru1 N1 78.07(9) . .
N2 Ru1 O1 91.23(9) . .
N1 Ru1 O1 89.55(9) . .
N2 Ru1 O2 95.11(9) . .
N1 Ru1 O2 173.10(8) . .
O1 Ru1 O2 91.67(8) . .
N2 Ru1 O4 91.77(8) . .
N1 Ru1 O4 93.00(9) . .
O1 Ru1 O4 176.41(8) . .
O2 Ru1 O4 86.09(8) . .
N2 Ru1 O3 176.87(8) . .
N1 Ru1 O3 99.49(9) . .
O1 Ru1 O3 86.76(8) . .
O2 Ru1 O3 87.35(8) . .
O4 Ru1 O3 90.33(8) . .
N3 Ru2 N4 78.12(9) . .
N3 Ru2 O8 91.08(9) . .
N4 Ru2 O8 86.90(8) . .
N3 Ru2 O5 92.69(8) . .
N4 Ru2 O5 95.30(8) . .
O8 Ru2 O5 175.96(8) . .
N3 Ru2 O7 95.50(8) . .
N4 Ru2 O7 173.26(9) . .
O8 Ru2 O7 91.09(8) . .
O5 Ru2 O7 87.11(7) . .
N3 Ru2 O6 175.23(8) . .
N4 Ru2 O6 98.01(8) . .
O8 Ru2 O6 85.89(8) . .
O5 Ru2 O6 90.45(7) . .
O7 Ru2 O6 88.25(7) . .
N6 Ru3 N5 78.21(10) . .
N6 Ru3 O12 92.43(9) . .
N5 Ru3 O12 86.86(9) . .
N6 Ru3 O9 92.15(9) . .
N5 Ru3 O9 96.69(9) . .
O12 Ru3 O9 174.70(8) . .
N6 Ru3 O11 93.98(9) . .
N5 Ru3 O11 171.97(9) . .
O12 Ru3 O11 91.65(8) . .
O9 Ru3 O11 85.37(8) . .
N6 Ru3 O10 175.49(9) . .
N5 Ru3 O10 97.78(9) . .
O12 Ru3 O10 85.26(8) . .
O9 Ru3 O10 90.34(8) . .
O11 Ru3 O10 89.96(8) . .
N7 Ru4 N7 78.05(13) . 2_655
N7 Ru4 O13 86.28(9) . 2_655
N7 Ru4 O13 95.81(9) 2_655 2_655
N7 Ru4 O13 95.81(9) . .
N7 Ru4 O13 86.28(9) 2_655 .
O13 Ru4 O13 177.31(11) 2_655 .
N7 Ru4 O14 172.68(9) . 2_655
N7 Ru4 O14 97.15(8) 2_655 2_655
O13 Ru4 O14 88.74(8) 2_655 2_655
O13 Ru4 O14 89.33(8) . 2_655
N7 Ru4 O14 97.15(8) . .
N7 Ru4 O14 172.68(9) 2_655 .
O13 Ru4 O14 89.33(8) 2_655 .
O13 Ru4 O14 88.74(8) . .
O14 Ru4 O14 88.14(10) 2_655 .
C16 O1 Ru1 123.52(19) . .
C18 O2 Ru1 122.80(19) . .
C21 O3 Ru1 124.87(18) . .
C23 O4 Ru1 124.87(18) . .
C40 O5 Ru2 124.77(17) . .
C42 O6 Ru2 125.11(17) . .
C45 O7 Ru2 122.21(18) . .
C47 O8 Ru2 123.66(18) . .
C64 O9 Ru3 125.03(18) . .
C66 O10 Ru3 124.82(18) . .
C69 O11 Ru3 121.8(2) . .
C71 O12 Ru3 123.3(2) . .
C81 O13 Ru4 126.54(18) . .
C83 O14 Ru4 124.90(18) . .
C1 N1 Ru1 117.54(19) . .
C1 N1 H1N 121.2 . .
Ru1 N1 H1N 121.2 . .
C14 N2 Ru1 118.18(18) . .
C14 N2 H2N 120.9 . .
Ru1 N2 H2N 120.9 . .
C25 N3 Ru2 117.52(18) . .
C25 N3 H3N 121.2 . .
Ru2 N3 H3N 121.2 . .
C38 N4 Ru2 117.62(18) . .
C38 N4 H4N 121.2 . .
Ru2 N4 H4N 121.2 . .
C49 N5 Ru3 117.01(19) . .
C49 N5 H5N 121.5 . .
Ru3 N5 H5N 121.5 . .
C62 N6 Ru3 117.85(19) . .
C62 N6 H6N 121.1 . .
Ru3 N6 H6N 121.1 . .
C73 N7 Ru4 117.98(17) . .
C73 N7 H7N 121.0 . .
Ru4 N7 H7N 121.0 . .
N1 C1 C14 113.2(2) . .
N1 C1 C2 126.7(3) . .
C14 C1 C2 119.9(2) . .
C3 C2 C7 119.7(3) . .
C3 C2 C1 121.1(3) . .
C7 C2 C1 119.2(3) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C2 117.7(3) . .
C6 C7 C8 121.4(3) . .
C2 C7 C8 120.8(3) . .
C9 C8 C13 117.5(3) . .
C9 C8 C7 122.0(3) . .
C13 C8 C7 120.5(2) . .
C10 C9 C8 121.8(3) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 120.3(3) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 119.6(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 121.0(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 119.8(3) . .
C12 C13 C14 121.5(3) . .
C8 C13 C14 118.7(2) . .
N2 C14 C1 112.9(2) . .
N2 C14 C13 126.3(2) . .
C1 C14 C13 120.8(2) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O1 C16 C17 126.2(3) . .
O1 C16 C15 113.8(3) . .
C17 C16 C15 119.9(3) . .
C16 C17 C18 127.0(3) . .
C16 C17 H17 116.5 . .
C18 C17 H17 116.5 . .
O2 C18 C17 125.5(3) . .
O2 C18 C19 115.1(3) . .
C17 C18 C19 119.4(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 125.7(3) . .
O3 C21 C20 115.2(3) . .
C22 C21 C20 119.1(3) . .
C21 C22 C23 127.9(3) . .
C21 C22 H22 116.0 . .
C23 C22 H22 116.0 . .
O4 C23 C22 126.2(3) . .
O4 C23 C24 114.9(3) . .
C22 C23 C24 118.9(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 C38 112.8(2) . .
N3 C25 C26 126.4(3) . .
C38 C25 C26 120.8(2) . .
C27 C26 C31 119.5(3) . .
C27 C26 C25 122.1(3) . .
C31 C26 C25 118.4(3) . .
C28 C27 C26 120.9(3) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120.2(3) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 119.7(3) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 122.2(3) . .
C29 C30 H30 118.9 . .
C31 C30 H30 118.9 . .
C30 C31 C26 117.5(3) . .
C30 C31 C32 121.8(3) . .
C26 C31 C32 120.7(3) . .
C37 C32 C33 117.0(3) . .
C37 C32 C31 121.2(3) . .
C33 C32 C31 121.8(3) . .
C34 C33 C32 122.1(3) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C33 C34 C35 120.2(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 119.6(3) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C37 120.8(3) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C36 C37 C32 120.3(3) . .
C36 C37 C38 121.4(3) . .
C32 C37 C38 118.2(3) . .
N4 C38 C25 113.5(2) . .
N4 C38 C37 125.9(3) . .
C25 C38 C37 120.5(3) . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O5 C40 C41 126.5(3) . .
O5 C40 C39 114.5(3) . .
C41 C40 C39 119.0(3) . .
C40 C41 C42 127.4(3) . .
C40 C41 H41 116.3 . .
C42 C41 H41 116.3 . .
O6 C42 C41 125.7(3) . .
O6 C42 C43 115.4(3) . .
C41 C42 C43 118.9(3) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O7 C45 C46 125.5(3) . .
O7 C45 C44 115.6(3) . .
C46 C45 C44 118.9(3) . .
C47 C46 C45 126.0(3) . .
C47 C46 H46 117.0 . .
C45 C46 H46 117.0 . .
O8 C47 C46 126.6(3) . .
O8 C47 C48 112.4(3) . .
C46 C47 C48 121.0(3) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N5 C49 C62 113.3(3) . .
N5 C49 C50 126.6(3) . .
C62 C49 C50 120.1(3) . .
C51 C50 C55 119.3(3) . .
C51 C50 C49 121.6(3) . .
C55 C50 C49 119.2(3) . .
C52 C51 C50 121.2(3) . .
C52 C51 H51 119.4 . .
C50 C51 H51 119.4 . .
C51 C52 C53 119.3(3) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 120.8(3) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C54 C55 121.5(3) . .
C53 C54 H54 119.3 . .
C55 C54 H54 119.3 . .
C54 C55 C50 117.9(3) . .
C54 C55 C56 122.0(3) . .
C50 C55 C56 120.1(3) . .
C61 C56 C57 117.7(3) . .
C61 C56 C55 121.0(3) . .
C57 C56 C55 121.4(3) . .
C58 C57 C56 121.5(3) . .
C58 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C57 C58 C59 120.1(3) . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C60 C59 C58 119.9(3) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C61 121.0(3) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C60 C61 C56 119.7(3) . .
C60 C61 C62 121.5(3) . .
C56 C61 C62 118.8(3) . .
N6 C62 C49 113.0(2) . .
N6 C62 C61 126.1(3) . .
C49 C62 C61 120.8(3) . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O9 C64 C65 126.0(3) . .
O9 C64 C63 114.5(3) . .
C65 C64 C63 119.5(3) . .
C64 C65 C66 127.6(3) . .
C64 C65 H65 116.2 . .
C66 C65 H65 116.2 . .
O10 C66 C65 126.0(3) . .
O10 C66 C67 114.1(3) . .
C65 C66 C67 119.8(3) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 H68A 109.5 . .
C69 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C69 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O11 C69 C70 125.6(3) . .
O11 C69 C68 115.5(3) . .
C70 C69 C68 118.8(3) . .
C71 C70 C69 127.1(3) . .
C71 C70 H70 116.5 . .
C69 C70 H70 116.5 . .
O12 C71 C70 126.1(3) . .
O12 C71 C72 114.0(3) . .
C70 C71 C72 119.9(3) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N7 C73 C73 112.66(15) . 2_655
N7 C73 C74 127.3(2) . .
C73 C73 C74 120.03(15) 2_655 .
C75 C74 C79 119.4(3) . .
C75 C74 C73 121.3(3) . .
C79 C74 C73 119.2(2) . .
C76 C75 C74 120.6(3) . .
C76 C75 H75 119.7 . .
C74 C75 H75 119.7 . .
C75 C76 C77 120.2(3) . .
C75 C76 H76 119.9 . .
C77 C76 H76 119.9 . .
C78 C77 C76 120.0(3) . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C79 121.7(3) . .
C77 C78 H78 119.2 . .
C79 C78 H78 119.2 . .
C78 C79 C74 117.9(3) . .
C78 C79 C79 121.72(18) . 2_655
C74 C79 C79 120.41(16) . 2_655
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O13 C81 C82 125.7(3) . .
O13 C81 C80 114.4(3) . .
C82 C81 C80 119.9(3) . .
C83 C82 C81 126.6(3) . .
C83 C82 H82 116.7 . .
C81 C82 H82 116.7 . .
O14 C83 C82 125.6(3) . .
O14 C83 C84 114.9(3) . .
C82 C83 C84 119.4(3) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C102 C101 C110 113.9(4) . .
C102 C101 H10A 108.8 . .
C110 C101 H10A 108.8 . .
C102 C101 H10B 108.8 . .
C110 C101 H10B 108.8 . .
H10A C101 H10B 107.7 . .
C101 C102 H10C 109.5 . .
C101 C102 H10D 109.5 . .
H10C C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10C C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C999 C110 C101 115.7(4) . .
C999 C110 H11A 108.4 . .
C101 C110 H11A 108.4 . .
C999 C110 H11B 108.4 . .
C101 C110 H11B 108.4 . .
H11A C110 H11B 107.4 . .
C888 C777 H77A 109.5 . .
C888 C777 H77B 109.5 . .
H77A C777 H77B 109.5 . .
C888 C777 H77C 109.5 . .
H77A C777 H77C 109.5 . .
H77B C777 H77C 109.5 . .
C777 C888 C999 114.0(4) . .
C777 C888 H88A 108.7 . .
C999 C888 H88A 108.7 . .
C777 C888 H88B 108.7 . .
C999 C888 H88B 108.7 . .
H88A C888 H88B 107.6 . .
C110 C999 C888 115.7(4) . .
C110 C999 H99A 108.4 . .
C888 C999 H99A 108.4 . .
C110 C999 H99B 108.4 . .
C888 C999 H99B 108.4 . .
H99A C999 H99B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.956(2) .
Ru1 N1 1.977(2) .
Ru1 O1 2.017(2) .
Ru1 O2 2.0527(19) .
Ru1 O4 2.0555(19) .
Ru1 O3 2.0795(18) .
Ru2 N3 1.962(2) .
Ru2 N4 1.964(2) .
Ru2 O8 1.9971(19) .
Ru2 O5 2.0541(18) .
Ru2 O7 2.0612(18) .
Ru2 O6 2.0752(19) .
Ru3 N6 1.952(2) .
Ru3 N5 1.972(2) .
Ru3 O12 2.017(2) .
Ru3 O9 2.053(2) .
Ru3 O11 2.062(2) .
Ru3 O10 2.0791(18) .
Ru4 N7 1.960(2) .
Ru4 N7 1.960(2) 2_655
Ru4 O13 2.031(2) 2_655
Ru4 O13 2.031(2) .
Ru4 O14 2.0873(19) 2_655
Ru4 O14 2.0873(19) .
O1 C16 1.274(4) .
O2 C18 1.267(4) .
O3 C21 1.270(4) .
O4 C23 1.273(3) .
O5 C40 1.279(3) .
O6 C42 1.271(3) .
O7 C45 1.267(4) .
O8 C47 1.276(4) .
O9 C64 1.277(4) .
O10 C66 1.262(4) .
O11 C69 1.270(4) .
O12 C71 1.280(4) .
O13 C81 1.268(4) .
O14 C83 1.274(3) .
N1 C1 1.315(3) .
N1 H1N 0.8800 .
N2 C14 1.322(4) .
N2 H2N 0.8800 .
N3 C25 1.325(4) .
N3 H3N 0.8800 .
N4 C38 1.312(4) .
N4 H4N 0.8800 .
N5 C49 1.319(4) .
N5 H5N 0.8800 .
N6 C62 1.320(4) .
N6 H6N 0.8800 .
N7 C73 1.310(4) .
N7 H7N 0.8800 .
C1 C14 1.444(4) .
C1 C2 1.450(4) .
C2 C3 1.408(4) .
C2 C7 1.414(4) .
C3 C4 1.368(4) .
C3 H3 0.9500 .
C4 C5 1.395(5) .
C4 H4 0.9500 .
C5 C6 1.370(5) .
C5 H5 0.9500 .
C6 C7 1.408(4) .
C6 H6 0.9500 .
C7 C8 1.471(4) .
C8 C9 1.403(4) .
C8 C13 1.415(4) .
C9 C10 1.371(5) .
C9 H9 0.9500 .
C10 C11 1.386(5) .
C10 H10 0.9500 .
C11 C12 1.377(4) .
C11 H11 0.9500 .
C12 C13 1.397(4) .
C12 H12 0.9500 .
C13 C14 1.457(4) .
C15 C16 1.510(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.395(4) .
C17 C18 1.401(4) .
C17 H17 0.9500 .
C18 C19 1.506(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.506(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.383(4) .
C22 C23 1.393(4) .
C22 H22 0.9500 .
C23 C24 1.501(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C38 1.437(4) .
C25 C26 1.451(4) .
C26 C27 1.407(4) .
C26 C31 1.415(4) .
C27 C28 1.365(4) .
C27 H27 0.9500 .
C28 C29 1.386(5) .
C28 H28 0.9500 .
C29 C30 1.371(5) .
C29 H29 0.9500 .
C30 C31 1.398(4) .
C30 H30 0.9500 .
C31 C32 1.472(4) .
C32 C37 1.403(4) .
C32 C33 1.410(4) .
C33 C34 1.367(5) .
C33 H33 0.9500 .
C34 C35 1.383(5) .
C34 H34 0.9500 .
C35 C36 1.376(4) .
C35 H35 0.9500 .
C36 C37 1.397(4) .
C36 H36 0.9500 .
C37 C38 1.463(4) .
C39 C40 1.503(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.390(4) .
C41 C42 1.396(4) .
C41 H41 0.9500 .
C42 C43 1.506(4) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.510(4) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.410(4) .
C46 C47 1.386(4) .
C46 H46 0.9500 .
C47 C48 1.514(4) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C62 1.437(4) .
C49 C50 1.454(4) .
C50 C51 1.402(4) .
C50 C55 1.422(4) .
C51 C52 1.374(4) .
C51 H51 0.9500 .
C52 C53 1.387(5) .
C52 H52 0.9500 .
C53 C54 1.370(4) .
C53 H53 0.9500 .
C54 C55 1.397(4) .
C54 H54 0.9500 .
C55 C56 1.476(4) .
C56 C61 1.408(4) .
C56 C57 1.415(4) .
C57 C58 1.371(5) .
C57 H57 0.9500 .
C58 C59 1.384(5) .
C58 H58 0.9500 .
C59 C60 1.375(4) .
C59 H59 0.9500 .
C60 C61 1.398(4) .
C60 H60 0.9500 .
C61 C62 1.456(4) .
C63 C64 1.503(4) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.390(4) .
C65 C66 1.392(4) .
C65 H65 0.9500 .
C66 C67 1.515(4) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C69 1.502(4) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.399(5) .
C70 C71 1.394(5) .
C70 H70 0.9500 .
C71 C72 1.504(5) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C73 1.451(5) 2_655
C73 C74 1.453(4) .
C74 C75 1.408(4) .
C74 C79 1.415(4) .
C75 C76 1.374(4) .
C75 H75 0.9500 .
C76 C77 1.383(5) .
C76 H76 0.9500 .
C77 C78 1.377(4) .
C77 H77 0.9500 .
C78 C79 1.400(4) .
C78 H78 0.9500 .
C79 C79 1.477(5) 2_655
C80 C81 1.508(4) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.395(4) .
C82 C83 1.382(4) .
C82 H82 0.9500 .
C83 C84 1.508(4) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C101 C102 1.492(7) .
C101 C110 1.529(6) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C110 C999 1.493(6) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C777 C888 1.497(7) .
C777 H77A 0.9800 .
C777 H77B 0.9800 .
C777 H77C 0.9800 .
C888 C999 1.507(6) .
C888 H88A 0.9900 .
C888 H88B 0.9900 .
C999 H99A 0.9900 .
C999 H99B 0.9900 .
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
N2 Ru1 O1 C16 -79.8(2) . .
N1 Ru1 O1 C16 -157.9(2) . .
O2 Ru1 O1 C16 15.3(2) . .
O4 Ru1 O1 C16 66.8(13) . .
O3 Ru1 O1 C16 102.6(2) . .
N2 Ru1 O2 C18 72.3(2) . .
N1 Ru1 O2 C18 81.1(8) . .
O1 Ru1 O2 C18 -19.1(2) . .
O4 Ru1 O2 C18 163.7(2) . .
O3 Ru1 O2 C18 -105.7(2) . .
N2 Ru1 O3 C21 136.0(16) . .
N1 Ru1 O3 C21 97.2(2) . .
O1 Ru1 O3 C21 -173.8(2) . .
O2 Ru1 O3 C21 -82.0(2) . .
O4 Ru1 O3 C21 4.1(2) . .
N2 Ru1 O4 C23 -179.0(2) . .
N1 Ru1 O4 C23 -100.9(2) . .
O1 Ru1 O4 C23 34.4(13) . .
O2 Ru1 O4 C23 86.0(2) . .
O3 Ru1 O4 C23 -1.3(2) . .
N3 Ru2 O5 C40 -176.1(2) . .
N4 Ru2 O5 C40 -97.7(2) . .
O8 Ru2 O5 C40 25.1(12) . .
O7 Ru2 O5 C40 88.6(2) . .
O6 Ru2 O5 C40 0.3(2) . .
N3 Ru2 O6 C42 133.3(10) . .
N4 Ru2 O6 C42 97.6(2) . .
O8 Ru2 O6 C42 -176.1(2) . .
O5 Ru2 O6 C42 2.2(2) . .
O7 Ru2 O6 C42 -84.9(2) . .
N3 Ru2 O7 C45 68.2(2) . .
N4 Ru2 O7 C45 49.6(8) . .
O8 Ru2 O7 C45 -23.0(2) . .
O5 Ru2 O7 C45 160.6(2) . .
O6 Ru2 O7 C45 -108.8(2) . .
N3 Ru2 O8 C47 -76.1(2) . .
N4 Ru2 O8 C47 -154.1(2) . .
O5 Ru2 O8 C47 82.8(11) . .
O7 Ru2 O8 C47 19.4(2) . .
O6 Ru2 O8 C47 107.6(2) . .
N6 Ru3 O9 C64 171.9(2) . .
N5 Ru3 O9 C64 93.6(2) . .
O12 Ru3 O9 C64 -38.2(10) . .
O11 Ru3 O9 C64 -94.2(2) . .
O10 Ru3 O9 C64 -4.3(2) . .
N6 Ru3 O10 C66 -120.6(11) . .
N5 Ru3 O10 C66 -93.7(2) . .
O12 Ru3 O10 C66 -179.9(2) . .
O9 Ru3 O10 C66 3.1(2) . .
O11 Ru3 O10 C66 88.4(2) . .
N6 Ru3 O11 C69 -70.3(2) . .
N5 Ru3 O11 C69 -56.9(7) . .
O12 Ru3 O11 C69 22.3(2) . .
O9 Ru3 O11 C69 -162.1(2) . .
O10 Ru3 O11 C69 107.6(2) . .
N6 Ru3 O12 C71 78.0(2) . .
N5 Ru3 O12 C71 156.1(2) . .
O9 Ru3 O12 C71 -71.8(9) . .
O11 Ru3 O12 C71 -16.0(2) . .
O10 Ru3 O12 C71 -105.8(2) . .
N7 Ru4 O13 C81 -84.6(2) . .
N7 Ru4 O13 C81 -162.2(2) 2_655 .
O13 Ru4 O13 C81 56.5(2) 2_655 .
O14 Ru4 O13 C81 100.6(2) 2_655 .
O14 Ru4 O13 C81 12.4(2) . .
N7 Ru4 O14 C83 82.0(2) . .
N7 Ru4 O14 C83 33.5(7) 2_655 .
O13 Ru4 O14 C83 168.2(2) 2_655 .
O13 Ru4 O14 C83 -13.7(2) . .
O14 Ru4 O14 C83 -103.0(2) 2_655 .
N2 Ru1 N1 C1 -2.2(2) . .
O1 Ru1 N1 C1 89.2(2) . .
O2 Ru1 N1 C1 -11.1(9) . .
O4 Ru1 N1 C1 -93.4(2) . .
O3 Ru1 N1 C1 175.80(19) . .
N1 Ru1 N2 C14 2.6(2) . .
O1 Ru1 N2 C14 -86.6(2) . .
O2 Ru1 N2 C14 -178.4(2) . .
O4 Ru1 N2 C14 95.3(2) . .
O3 Ru1 N2 C14 -36.6(17) . .
N4 Ru2 N3 C25 5.29(19) . .
O8 Ru2 N3 C25 -81.3(2) . .
O5 Ru2 N3 C25 100.1(2) . .
O7 Ru2 N3 C25 -172.51(19) . .
O6 Ru2 N3 C25 -30.9(11) . .
N3 Ru2 N4 C38 -5.63(19) . .
O8 Ru2 N4 C38 86.1(2) . .
O5 Ru2 N4 C38 -97.3(2) . .
O7 Ru2 N4 C38 13.4(8) . .
O6 Ru2 N4 C38 171.52(19) . .
N6 Ru3 N5 C49 7.3(2) . .
O12 Ru3 N5 C49 -85.9(2) . .
O9 Ru3 N5 C49 98.1(2) . .
O11 Ru3 N5 C49 -6.4(8) . .
O10 Ru3 N5 C49 -170.7(2) . .
N5 Ru3 N6 C62 -6.5(2) . .
O12 Ru3 N6 C62 79.7(2) . .
O9 Ru3 N6 C62 -102.9(2) . .
O11 Ru3 N6 C62 171.6(2) . .
O10 Ru3 N6 C62 20.7(13) . .
N7 Ru4 N7 C73 -2.79(15) 2_655 .
O13 Ru4 N7 C73 94.0(2) 2_655 .
O13 Ru4 N7 C73 -87.7(2) . .
O14 Ru4 N7 C73 46.7(7) 2_655 .
O14 Ru4 N7 C73 -177.2(2) . .
Ru1 N1 C1 C14 1.4(3) . .
Ru1 N1 C1 C2 177.3(2) . .
N1 C1 C2 C3 -0.8(4) . .
C14 C1 C2 C3 174.8(3) . .
N1 C1 C2 C7 -178.4(3) . .
C14 C1 C2 C7 -2.8(4) . .
C7 C2 C3 C4 0.7(4) . .
C1 C2 C3 C4 -176.9(3) . .
C2 C3 C4 C5 -1.1(5) . .
C3 C4 C5 C6 0.6(5) . .
C4 C5 C6 C7 0.3(5) . .
C5 C6 C7 C2 -0.7(5) . .
C5 C6 C7 C8 178.0(3) . .
C3 C2 C7 C6 0.2(4) . .
C1 C2 C7 C6 177.8(3) . .
C3 C2 C7 C8 -178.5(3) . .
C1 C2 C7 C8 -0.9(4) . .
C6 C7 C8 C9 3.6(4) . .
C2 C7 C8 C9 -177.8(3) . .
C6 C7 C8 C13 -174.9(3) . .
C2 C7 C8 C13 3.8(4) . .
C13 C8 C9 C10 1.0(5) . .
C7 C8 C9 C10 -177.6(3) . .
C8 C9 C10 C11 -0.8(6) . .
C9 C10 C11 C12 0.7(6) . .
C10 C11 C12 C13 -0.9(5) . .
C11 C12 C13 C8 1.1(4) . .
C11 C12 C13 C14 -178.7(3) . .
C9 C8 C13 C12 -1.1(4) . .
C7 C8 C13 C12 177.5(3) . .
C9 C8 C13 C14 178.7(3) . .
C7 C8 C13 C14 -2.8(4) . .
Ru1 N2 C14 C1 -2.6(3) . .
Ru1 N2 C14 C13 178.2(2) . .
N1 C1 C14 N2 0.7(3) . .
C2 C1 C14 N2 -175.4(2) . .
N1 C1 C14 C13 179.9(2) . .
C2 C1 C14 C13 3.7(4) . .
C12 C13 C14 N2 -2.1(4) . .
C8 C13 C14 N2 178.2(3) . .
C12 C13 C14 C1 178.8(3) . .
C8 C13 C14 C1 -0.9(4) . .
Ru1 O1 C16 C17 -6.9(4) . .
Ru1 O1 C16 C15 172.98(19) . .
O1 C16 C17 C18 -5.2(5) . .
C15 C16 C17 C18 174.9(3) . .
Ru1 O2 C18 C17 14.6(4) . .
Ru1 O2 C18 C19 -165.71(18) . .
C16 C17 C18 O2 0.6(5) . .
C16 C17 C18 C19 -179.1(3) . .
Ru1 O3 C21 C22 -4.9(4) . .
Ru1 O3 C21 C20 175.8(2) . .
O3 C21 C22 C23 2.0(6) . .
C20 C21 C22 C23 -178.8(3) . .
Ru1 O4 C23 C22 -0.8(4) . .
Ru1 O4 C23 C24 178.3(2) . .
C21 C22 C23 O4 1.3(6) . .
C21 C22 C23 C24 -177.8(3) . .
Ru2 N3 C25 C38 -4.2(3) . .
Ru2 N3 C25 C26 176.5(2) . .
N3 C25 C26 C27 -1.3(4) . .
C38 C25 C26 C27 179.5(3) . .
N3 C25 C26 C31 178.3(3) . .
C38 C25 C26 C31 -0.9(4) . .
C31 C26 C27 C28 0.5(4) . .
C25 C26 C27 C28 -179.9(3) . .
C26 C27 C28 C29 1.4(5) . .
C27 C28 C29 C30 -1.2(5) . .
C28 C29 C30 C31 -0.9(5) . .
C29 C30 C31 C26 2.8(5) . .
C29 C30 C31 C32 -175.9(3) . .
C27 C26 C31 C30 -2.5(4) . .
C25 C26 C31 C30 177.9(3) . .
C27 C26 C31 C32 176.2(3) . .
C25 C26 C31 C32 -3.4(4) . .
C30 C31 C32 C37 -175.4(3) . .
C26 C31 C32 C37 6.0(4) . .
C30 C31 C32 C33 7.3(5) . .
C26 C31 C32 C33 -171.4(3) . .
C37 C32 C33 C34 1.0(5) . .
C31 C32 C33 C34 178.4(3) . .
C32 C33 C34 C35 1.6(5) . .
C33 C34 C35 C36 -2.3(5) . .
C34 C35 C36 C37 0.3(5) . .
C35 C36 C37 C32 2.3(4) . .
C35 C36 C37 C38 -174.1(3) . .
C33 C32 C37 C36 -2.9(4) . .
C31 C32 C37 C36 179.6(3) . .
C33 C32 C37 C38 173.6(3) . .
C31 C32 C37 C38 -3.9(4) . .
Ru2 N4 C38 C25 5.1(3) . .
Ru2 N4 C38 C37 -179.4(2) . .
N3 C25 C38 N4 -0.6(3) . .
C26 C25 C38 N4 178.8(2) . .
N3 C25 C38 C37 -176.4(2) . .
C26 C25 C38 C37 3.0(4) . .
C36 C37 C38 N4 0.7(4) . .
C32 C37 C38 N4 -175.8(3) . .
C36 C37 C38 C25 176.0(3) . .
C32 C37 C38 C25 -0.5(4) . .
Ru2 O5 C40 C41 -2.8(4) . .
Ru2 O5 C40 C39 175.97(18) . .
O5 C40 C41 C42 3.3(5) . .
C39 C40 C41 C42 -175.4(3) . .
Ru2 O6 C42 C41 -2.6(4) . .
Ru2 O6 C42 C43 178.78(19) . .
C40 C41 C42 O6 -0.2(5) . .
C40 C41 C42 C43 178.4(3) . .
Ru2 O7 C45 C46 16.2(4) . .
Ru2 O7 C45 C44 -164.49(19) . .
O7 C45 C46 C47 2.6(5) . .
C44 C45 C46 C47 -176.6(3) . .
Ru2 O8 C47 C46 -8.9(5) . .
Ru2 O8 C47 C48 171.6(2) . .
C45 C46 C47 O8 -7.2(6) . .
C45 C46 C47 C48 172.3(3) . .
Ru3 N5 C49 C62 -6.8(3) . .
Ru3 N5 C49 C50 173.7(2) . .
N5 C49 C50 C51 1.2(5) . .
C62 C49 C50 C51 -178.3(3) . .
N5 C49 C50 C55 -179.5(3) . .
C62 C49 C50 C55 1.0(4) . .
C55 C50 C51 C52 1.6(4) . .
C49 C50 C51 C52 -179.2(3) . .
C50 C51 C52 C53 0.1(5) . .
C51 C52 C53 C54 -0.9(5) . .
C52 C53 C54 C55 0.0(5) . .
C53 C54 C55 C50 1.6(5) . .
C53 C54 C55 C56 -177.6(3) . .
C51 C50 C55 C54 -2.4(4) . .
C49 C50 C55 C54 178.3(3) . .
C51 C50 C55 C56 176.8(3) . .
C49 C50 C55 C56 -2.4(4) . .
C54 C55 C56 C61 -179.7(3) . .
C50 C55 C56 C61 1.1(4) . .
C54 C55 C56 C57 1.2(5) . .
C50 C55 C56 C57 -178.0(3) . .
C61 C56 C57 C58 1.0(5) . .
C55 C56 C57 C58 -179.8(3) . .
C56 C57 C58 C59 -0.4(5) . .
C57 C58 C59 C60 -1.3(5) . .
C58 C59 C60 C61 2.3(5) . .
C59 C60 C61 C56 -1.7(5) . .
C59 C60 C61 C62 177.5(3) . .
C57 C56 C61 C60 0.0(4) . .
C55 C56 C61 C60 -179.2(3) . .
C57 C56 C61 C62 -179.1(3) . .
C55 C56 C61 C62 1.7(4) . .
Ru3 N6 C62 C49 4.9(3) . .
Ru3 N6 C62 C61 -176.2(2) . .
N5 C49 C62 N6 1.3(4) . .
C50 C49 C62 N6 -179.1(3) . .
N5 C49 C62 C61 -177.7(3) . .
C50 C49 C62 C61 1.9(4) . .
C60 C61 C62 N6 -1.2(5) . .
C56 C61 C62 N6 178.0(3) . .
C60 C61 C62 C49 177.7(3) . .
C56 C61 C62 C49 -3.2(4) . .
Ru3 O9 C64 C65 3.4(4) . .
Ru3 O9 C64 C63 -178.2(2) . .
O9 C64 C65 C66 0.4(6) . .
C63 C64 C65 C66 -177.8(3) . .
Ru3 O10 C66 C65 -0.8(4) . .
Ru3 O10 C66 C67 -178.5(2) . .
C64 C65 C66 O10 -1.9(6) . .
C64 C65 C66 C67 175.7(3) . .
Ru3 O11 C69 C70 -17.9(4) . .
Ru3 O11 C69 C68 162.66(19) . .
O11 C69 C70 C71 -0.6(5) . .
C68 C69 C70 C71 178.8(3) . .
Ru3 O12 C71 C70 4.7(4) . .
Ru3 O12 C71 C72 -177.00(19) . .
C69 C70 C71 O12 8.5(5) . .
C69 C70 C71 C72 -169.7(3) . .
Ru4 N7 C73 C73 7.2(4) . 2_655
Ru4 N7 C73 C74 -173.3(2) . .
N7 C73 C74 C75 7.0(5) . .
C73 C73 C74 C75 -173.5(3) 2_655 .
N7 C73 C74 C79 -172.2(3) . .
C73 C73 C74 C79 7.3(5) 2_655 .
C79 C74 C75 C76 2.6(5) . .
C73 C74 C75 C76 -176.6(3) . .
C74 C75 C76 C77 2.1(5) . .
C75 C76 C77 C78 -3.8(5) . .
C76 C77 C78 C79 0.7(5) . .
C77 C78 C79 C74 3.8(5) . .
C77 C78 C79 C79 -176.9(3) . 2_655
C75 C74 C79 C78 -5.4(4) . .
C73 C74 C79 C78 173.8(3) . .
C75 C74 C79 C79 175.3(3) . 2_655
C73 C74 C79 C79 -5.5(5) . 2_655
Ru4 O13 C81 C82 -5.6(4) . .
Ru4 O13 C81 C80 175.4(2) . .
O13 C81 C82 C83 -6.3(5) . .
C80 C81 C82 C83 172.6(3) . .
Ru4 O14 C83 C82 8.3(4) . .
Ru4 O14 C83 C84 -173.48(19) . .
C81 C82 C83 O14 4.6(5) . .
C81 C82 C83 C84 -173.6(3) . .
C102 C101 C110 C999 -177.4(4) . .
C101 C110 C999 C888 175.4(4) . .
C777 C888 C999 C110 177.7(4) . .
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
_platon_squeeze_void_content
1 0.500 0.232 0.750 543 68 ' '
2 1.000 0.268 0.250 543 68 ' '
3 0.000 0.732 0.750 543 68 ' '
4 0.500 0.768 0.250 543 68 ' '
