#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006181
loop_
_publ_author_name
'Maloney, David J.'
'MacDonnell, Frederick M.'
_publ_section_title
;
 Λ-Tris(1,10-phenanthroline-N,N')ruthenium(II)
 Bis(hexafluorophosphate)--Acetonitrile--Diethyl Ether (1/1/0.5)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              705
_journal_page_last               707
_journal_paper_doi               10.1107/S0108270197001091
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ru (C12 H8 N2)3], (P F6)2, C H3 C N, 0.5C4 H10 O'
_chemical_formula_moiety
'(Ru 2+), (C 12 H 8 N 2)3, (P F 6 1-)2, (C H 3 C N), ((C H 3 C H 2)2 O)0.5'
_chemical_formula_sum            'C40 H32 F12 N7 O0.5 P2 Ru'
_chemical_formula_weight         1009.74
_chemical_melting_point_gt       350
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3720(10)
_cell_length_b                   25.3720(10)
_cell_length_c                   12.726(2)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      16.48
_cell_measurement_theta_min      5.08
_cell_volume                     8192.2(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15846
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        6.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         14413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_restrained_S_obs      1.07
_refine_ls_R_factor_all          0.010
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0719P)²+6.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.160
_refine_ls_wR_factor_obs         .139
_reflns_number_observed          10478
_reflns_number_total             14413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1256.cif
_cod_data_source_block           phen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 350' was changed to
'350' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 350' was changed to
'350' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+6.4295P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+6.4295P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8192.2(2)
_cod_original_formula_sum        'C40 H32 F12 N7 O0.5 P2 Ru1'
_cod_database_code               2006181
_cod_database_fobs_code          2006181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 .23033(2) .07839(2) .09847(5) .0314(2) Uani d . 1 . Ru
Ru2 .72507(2) .58970(2) .09002(5) .0310(2) Uani d . 1 . Ru
N1 .3030(2) .0417(2) .1043(7) .041(2) Uani d . 1 . N
N2 .2375(3) .0672(3) .2584(6) .032(2) Uani d . 1 . N
N3 .2705(3) .1493(2) .0974(7) .040(2) Uani d . 1 . N
N4 .2320(3) .0937(3) -.0605(6) .035(2) Uani d . 1 . N
N5 .1847(2) .0107(2) .0855(6) .037(2) Uani d . 1 . N
N6 .1560(3) .1110(2) .1048(6) .037(2) Uani d . 1 . N
N7 .7268(3) .6047(3) -.0689(6) .038(2) Uani d . 1 . N
N8 .7589(3) .6645(2) .0901(7) .041(2) Uani d . 1 . N
N9 .8001(2) .5588(2) .0987(6) .037(2) Uani d . 1 . N
N10 .7310(3) .5786(3) .2505(6) .033(2) Uani d . 1 . N
N11 .6864(2) .5183(2) .0748(5) .030(2) Uani d . 1 . N
N12 .6476(2) .6153(2) .0918(6) .036(2) Uani d . 1 . N
C1 .3349(4) .0298(4) .0254(9) .056(3) Uani d . 1 . C
H1A .3234 .0361 -.0445 .067 Uiso calc R 1 . H
C2 .3858(4) .0079(5) .0420(10) .075(4) Uani d . 1 . C
H2A .4069 -.0020 -.016 .090 Uiso calc R 1 . H
C3 .4041(4) .0011(5) .1400(10) .071(3) Uani d . 1 . C
H3A .4388 -.0114 .152 .086 Uiso calc R 1 . H
C4 .3711(4) .0128(4) .2239(9) .057(3) Uani d . 1 . C
C5 .3854(4) .0042(4) .3330(10) .063(3) Uani d . 1 . C
H5A .4190 -.0100 .349 .075 Uiso calc R 1 . H
C6 .3523(4) .0158(4) .4102(9) .060(3) Uani d . 1 . C
H6A .3636 .0108 .4807 .072 Uiso calc R 1 . H
C7 .2998(4) .0356(3) .3912(7) .045(2) Uani d . 1 . C
C8 .2613(4) .0488(4) .4669(7) .054(3) Uani d . 1 . C
H8A .2692 .0430 .5389 .064 Uiso calc R 1 . H
C9 .2143(4) .0692(4) .4425(8) .050(3) Uani d . 1 . C
H9A .1890 .0770 .4952 .059 Uiso calc R 1 . H
C10 .2039(3) .0785(3) .3361(8) .038(2) Uani d . 1 . C
H10A .1710 .0939 .3181 .046 Uiso calc R 1 . H
C11 .2860(3) .0453(3) .2874(7) .037(2) Uani d . 1 . C
C12 .3208(3) .0323(3) .2044(7) .038(2) Uani d . 1 . C
C13 .2916(4) .1754(4) .1773(8) .053(3) Uani d . 1 . C
H13A .2878 .1611 .2459 .064 Uiso calc R 1 . H
C14 .3185(5) .2219(4) .1660(10) .072(3) Uani d . 1 . C
H14A .3306 .2404 .226 .086 Uiso calc R 1 . H
C15 .3280(5) .2417(4) .0678(9) .073(3) Uani d . 1 . C
H15A .3475 .2734 .0598 .087 Uiso calc R 1 . H
C16 .3089(4) .2149(4) -.0217(8) .049(2) Uani d . 1 . C
C17 .3162(4) .2305(4) -.1270(9) .066(3) Uani d . 1 . C
H17A .3353 .2620 -.1415 .079 Uiso calc R 1 . H
C18 .2971(4) .2022(4) -.2070(10) .070(3) Uani d . 1 . C
H18A .3032 .2136 -.277 .085 Uiso calc R 1 . H
C19 .2670(4) .1546(4) -.1885(8) .051(2) Uani d . 1 . C
C20 .2452(5) .1242(4) -.2700(8) .062(3) Uani d . 1 . C
H20A .2495 .1343 -.3414 .075 Uiso calc R 1 . H
C21 .2175(4) .0795(4) -.2438(8) .050(3) Uani d . 1 . C
H21A .2022 .0583 -.2971 .060 Uiso calc R 1 . H
C22 .2122(4) .0657(3) -.1390(7) .042(2) Uani d . 1 . C
H22A .1932 .0345 -.1225 .051 Uiso calc R 1 . H
C23 .2593(3) .1383(3) -.0866(7) .042(2) Uani d . 1 . C
C24 .2799(3) .1683(4) -.0019(7) .040(2) Uani d . 1 . C
C25 .1989(3) -.0393(3) .0777(7) .043(2) Uani d . 1 . C
H25A .2355 -.0474 .0798 .052 Uiso calc R 1 . H
C26 .1633(5) -.0808(4) .0666(8) .059(3) Uani d . 1 . C
H26A .1756 -.1161 .0618 .070 Uiso calc R 1 . H
C27 .1108(4) -.0702(4) .0628(8) .060(3) Uani d . 1 . C
H27A .0860 -.0978 .0529 .072 Uiso calc R 1 . H
C28 .0941(3) -.0196(4) .0733(7) .050(2) Uani d . 1 . C
C29 .0396(3) -.0036(5) .0748(9) .067(3) Uani d . 1 . C
H29A .0132 -.0299 .0673 .080 Uiso calc R 1 . H
C30 .0244(3) .0467(5) .0863(9) .071(3) Uani d . 1 . C
H30A -.0121 .0554 .0861 .085 Uiso calc R 1 . H
C31 .0631(3) .0875(4) .0987(8) .051(2) Uani d . 1 . C
C32 .0511(5) .1418(5) .1112(9) .074(4) Uani d . 1 . C
H32A .0154 .1530 .1139 .089 Uiso calc R 1 . H
C33 .0900(5) .1775(4) .1193(9) .069(3) Uani d . 1 . C
H33A .0816 .2137 .1274 .082 Uiso calc R 1 . H
C34 .1432(4) .1616(3) .1157(8) .055(3) Uani d . 1 . C
H34A .1703 .1873 .1212 .066 Uiso calc R 1 . H
C35 .1165(3) .0742(3) .0959(7) .038(2) Uani d . 1 . C
C36 .1317(3) .0207(3) .0839(6) .035(2) Uani d . 1 . C
C37 .7101(3) .5747(3) -.1483(8) .042(2) Uani d . 1 . C
H37A .6952 .5411 -.1337 .051 Uiso calc R 1 . H
C38 .7142(4) .5916(4) -.2532(8) .044(2) Uani d . 1 . C
H38A .7012 .5696 -.3077 .053 Uiso calc R 1 . H
C39 .7363(4) .6390(3) -.2786(7) .053(2) Uani d . 1 . C
H39A .7396 .6499 -.3497 .064 Uiso calc R 1 . H
C40 .7538(4) .6709(4) -.1966(7) .048(2) Uani d . 1 . C
C41 .7787(4) .7216(4) -.2162(8) .062(3) Uani d . 1 . C
H41A .7838 .7337 -.2862 .074 Uiso calc R 1 . H
C42 .7948(4) .7519(4) -.1324(9) .066(3) Uani d . 1 . C
H42A .8106 .7853 -.1449 .079 Uiso calc R 1 . H
C43 .7879(4) .7339(4) -.0273(9) .052(2) Uani d . 1 . C
C44 .8037(4) .7629(4) .0622(8) .059(3) Uani d . 1 . C
H44A .8187 .7970 .0543 .071 Uiso calc R 1 . H
C45 .7972(4) .7417(4) .1606(9) .055(3) Uani d . 1 . C
H45A .8079 .7611 .2207 .066 Uiso calc R 1 . H
C46 .7750(4) .6917(4) .1730(8) .049(2) Uani d . 1 . C
H46A .7713 .6771 .2413 .059 Uiso calc R 1 . H
C47 .7651(3) .6851(3) -.0080(7) .038(2) Uani d . 1 . C
C48 .7481(3) .6537(3) -.0948(7) .036(2) Uani d . 1 . C
C49 .8337(3) .5505(4) .0208(8) .051(2) Uani d . 1 . C
H49A .8236 .5587 -.0492 .061 Uiso calc R 1 . H
C50 .8846(4) .5296(5) .0401(9) .064(3) Uani d . 1 . C
H50A .9082 .5236 -.0166 .077 Uiso calc R 1 . H
C51 .8993(4) .5182(4) .1394(9) .058(3) Uani d . 1 . C
H51A .9335 .5043 .1520 .070 Uiso calc R 1 . H
C52 .8656(3) .5265(3) .2236(8) .044(2) Uani d . 1 . C
C53 .8765(4) .5142(4) .3318(9) .053(2) Uani d . 1 . C
H53A .9097 .4994 .3500 .064 Uiso calc R 1 . H
C54 .8411(4) .5231(4) .4068(7) .051(2) Uani d . 1 . C
H54A .8502 .5151 .4775 .061 Uiso calc R 1 . H
C55 .7903(4) .5440(3) .3856(7) .042(2) Uani d . 1 . C
C56 .7511(4) .5549(4) .4609(7) .049(2) Uani d . 1 . C
H56A .7571 .5467 .5328 .059 Uiso calc R 1 . H
C57 .7050(4) .5771(4) .4311(8) .048(2) Uani d . 1 . C
H57A .6788 .5848 .4822 .057 Uiso calc R 1 . H
C58 .6959(3) .5885(3) .3268(7) .038(2) Uani d . 1 . C
H58A .6632 .6042 .3080 .046 Uiso calc R 1 . H
C59 .7783(3) .5566(3) .2812(7) .035(2) Uani d . 1 . C
C60 .8151(3) .5468(3) .1992(7) .038(2) Uani d . 1 . C
C61 .7051(3) .4700(3) .0684(7) .043(2) Uani d . 1 . C
H61A .7422 .4651 .0738 .052 Uiso calc R 1 . H
C62 .6737(4) .4260(4) .0542(8) .054(3) Uani d . 1 . C
H62A .6892 .3921 .0494 .065 Uiso calc R 1 . H
C63 .6201(4) .4315(4) .0471(8) .055(3) Uani d . 1 . C
H63A .5985 .4015 .0363 .066 Uiso calc R 1 . H
C64 .5977(3) .4807(3) .0557(6) .038(2) Uani d . 1 . C
C65 .5421(4) .4908(4) .0513(8) .058(3) Uani d . 1 . C
H65A .5183 .4626 .0392 .070 Uiso calc R 1 . H
C66 .5235(4) .5397(4) .0642(7) .058(3) Uani d . 1 . C
H66A .4865 .5450 .0644 .069 Uiso calc R 1 . H
C67 .5572(3) .5843(3) .0776(7) .046(2) Uani d . 1 . C
C68 .5400(4) .6362(4) .0896(9) .062(3) Uani d . 1 . C
H68A .5033 .6439 .0895 .075 Uiso calc R 1 . H
C69 .5751(4) .6748(4) .1010(10) .067(3) Uani d . 1 . C
H69A .5631 .7100 .110 .080 Uiso calc R 1 . H
C70 .6291(3) .6645(3) .1002(8) .046(2) Uani d . 1 . C
H70A .6532 .6930 .1056 .055 Uiso calc R 1 . H
C71 .6122(3) .5758(3) .0813(7) .036(2) Uani d . 1 . C
C72 .6324(3) .5240(3) .0698(6) .035(2) Uani d . 1 . C
P1 .30760(10) -.14820(10) .2061(2) .0588(7) Uani d . 1 . P
F1 .3247(3) -.2061(3) .1750(7) .109(3) Uani d . 1 . F
F2 .2887(3) -.0898(3) .2337(7) .098(2) Uani d . 1 . F
F3 .2898(3) -.1669(3) .3169(6) .115(3) Uani d . 1 . F
F4 .3232(4) -.1303(4) .0928(7) .134(3) Uani d . 1 . F
F5 .3633(3) -.1344(4) .2486(7) .123(3) Uani d . 1 . F
F6 .2504(3) -.1613(3) .1624(6) .090(2) Uani d . 1 . F
P2 .81710(10) .36570(10) .2193(2) .0592(7) Uani d . 1 . P
F7 .7944(4) .3547(6) .3275(8) .190(6) Uani d . 1 . F
F8 .8378(4) .3749(6) .1096(8) .195(6) Uani d . 1 . F
F9 .8350(4) .3087(4) .2020(10) .206(7) Uani d . 1 . F
F10 .7967(3) .4228(3) .2250(10) .146(4) Uani d . 1 . F
F11 .8723(3) .3846(4) .2642(7) .125(3) Uani d . 1 . F
F12 .7615(3) .3484(3) .1717(6) .090(2) Uani d . 1 . F
P3 .64830(10) .44480(10) -.3032(3) .0557(7) Uani d . 1 . P
F13 .6565(6) .4901(4) -.3805(8) .197(6) Uani d . 1 . F
F14 .6471(4) .3974(3) -.2240(9) .129(3) Uani d . 1 . F
F15 .7051(3) .4563(3) -.2590(10) .153(5) Uani d . 1 . F
F16 .5942(3) .4318(3) -.3400(10) .188(6) Uani d . 1 . F
F17 .6294(3) .4857(4) -.2191(9) .138(4) Uani d . 1 . F
F18 .6695(3) .4007(3) -.3760(10) .152(5) Uani d . 1 . F
P4 .93540(10) .85690(10) -.0339(3) .0710(10) Uani d . 1 . P
F19 .8901(4) .8668(4) .0507(9) .149(4) Uani d . 1 . F
F20 .9763(4) .8393(7) -.1115(9) .218(7) Uani d . 1 . F
F21 .9430(4) .8026(4) .0211(9) .148(4) Uani d . 1 . F
F22 .9248(4) .9100(4) -.0820(10) .243(9) Uani d . 1 . F
F23 .9796(3) .8771(3) .0440(10) .167(5) Uani d . 1 . F
F24 .8890(3) .8354(4) -.1009(8) .132(3) Uani d . 1 . F
N100 1.0852(6) .3161(6) .582(2) .180(8) Uani d . 1 . N
C100 1.0392(7) .3246(6) .5200(10) .102(5) Uani d . 1 . C
C101 1.0022(6) .3312(6) .4760(10) .114(6) Uani d . 1 . C
H10B 1.0105 .344 .406 .171 Uiso calc R 1 . H
H10C .981 .357 .513 .171 Uiso calc R 1 . H
H10D .983 .298 .471 .171 Uiso calc R 1 . H
N200 .9686(5) .4704(5) .537(2) .151(7) Uani d . 1 . N
C200 .9366(6) .4356(6) .5270(10) .088(4) Uani d . 1 . C
C201 .8969(6) .3952(5) .5150(10) .106(5) Uani d . 1 . C
H20B .895 .384 .442 .158 Uiso calc R 1 . H
H20C .8626 .409 .537 .158 Uiso calc R 1 . H
H20D .906 .365 .559 .158 Uiso calc R 1 . H
C300 .8361(9) .4436(8) -.188(2) .180(10) Uani d . 1 . C
H30B .825 .411 -.223 .275 Uiso calc R 1 . H
H30C .810 .453 -.134 .275 Uiso calc R 1 . H
H30D .871 .438 -.15 .275 Uiso calc R 1 . H
C301 .8403(9) .4876(9) -.268(2) .158(6) Uani d . 1 . C
H30E .864 .4771 -.326 .189 Uiso calc R 1 . H
H30F .8052 .4956 -.298 .189 Uiso calc R 1 . H
C302 .8746(8) .5801(8) -.280(2) .158(6) Uani d . 1 . C
H30G .9034 .5705 -.329 .189 Uiso calc R 1 . H
H30H .8435 .5902 -.322 .189 Uiso calc R 1 . H
C303 .8900(6) .6219(7) -.220(2) .133(6) Uani d . 1 . C
H30I .891 .654 -.263 .200 Uiso calc R 1 . H
H30J .925 .615 -.192 .200 Uiso calc R 1 . H
H30K .865 .627 -.162 .200 Uiso calc R 1 . H
O1 .8611(5) .5337(6) -.2140(10) .148(5) Uani d . 1 . O
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 N2 79.8(3) y
N1 Ru1 N3 87.3(3) y
N1 Ru1 N4 95.8(3) y
N1 Ru1 N5 97.3(2) y
N1 Ru1 N6 174.7(3) y
N2 Ru1 N3 94.8(3) y
N2 Ru1 N4 173.1(3) y
N2 Ru1 N5 90.8(3) y
N2 Ru1 N6 95.6(3) y
N3 Ru1 N4 79.6(3) y
N3 Ru1 N5 173.4(3) y
N3 Ru1 N6 95.9(3) y
N4 Ru1 N6 89.0(3) y
N4 Ru1 N5 95.1(3) y
N5 Ru1 N6 79.9(2) y
N7 Ru2 N8 79.8(3) y
N7 Ru2 N9 95.9(3) y
N7 Ru2 N10 173.9(3) y
N7 Ru2 N11 94.6(3) y
N7 Ru2 N12 88.5(3) y
N8 Ru2 N9 88.0(3) y
N8 Ru2 N10 95.4(3) y
N8 Ru2 N11 173.3(3) y
N8 Ru2 N12 96.1(3) y
N9 Ru2 N10 80.1(3) y
N9 Ru2 N11 96.3(2) y
N9 Ru2 N12 174.5(3) y
N10 Ru2 N11 90.5(3) y
N10 Ru2 N12 95.8(3) y
N11 Ru2 N12 80.0(2) y
C1 N1 C12 117.5(8) ?
C1 N1 Ru1 128.3(7) ?
C12 N1 Ru1 114.0(6) ?
C10 N2 C11 116.8(8) ?
C10 N2 Ru1 130.1(6) ?
C11 N2 Ru1 113.1(6) ?
C13 N3 C24 117.4(7) ?
C13 N3 Ru1 128.9(7) ?
C24 N3 Ru1 113.4(6) ?
C22 N4 C23 117.0(8) ?
C22 N4 Ru1 129.100 ?
C23 N4 Ru1 113.9(6) ?
C25 N5 C36 116.5(7) ?
C25 N5 Ru1 130.3(5) ?
C36 N5 Ru1 113.2(5) ?
C34 N6 C35 119.1(7) ?
C34 N6 Ru1 127.8(6) ?
C35 N6 Ru1 113.0(5) ?
C37 N7 C48 116.8(8) ?
C37 N7 Ru2 129.3(6) ?
C48 N7 Ru2 113.9(6) ?
C46 N8 C47 119.5(7) ?
C46 N8 Ru2 127.0(7) ?
C47 N8 Ru2 113.4(6) ?
C49 N9 C60 118.9(7) ?
C49 N9 Ru2 128.0(6) ?
C60 N9 Ru2 113.1(5) ?
C58 N10 C59 116.7(8) ?
C58 N10 Ru2 129.9(6) ?
C59 N10 Ru2 113.4(6) ?
C61 N11 C72 116.8(7) ?
C61 N11 Ru2 130.6(5) ?
C72 N11 Ru2 112.6(5) ?
C70 N12 C71 117.8(7) ?
C70 N12 Ru2 128.8(6) ?
C71 N12 Ru2 113.4(5) ?
N1 C1 C2 122.0(10) ?
C3 C2 C1 120.0(10) ?
C2 C3 C4 119.0(10) ?
C3 C4 C12 120.0(10) ?
C3 C4 C5 123.0(10) ?
C12 C4 C5 117.0(10) ?
C6 C5 C4 121.0(10) ?
C5 C6 C7 122.0(10) ?
C11 C7 C8 115.5(9) ?
C11 C7 C6 117.0(9) ?
C8 C7 C6 127.4(9) ?
C9 C8 C7 123.4(9) ?
C8 C9 C10 117.3(9) ?
N2 C10 C9 124.0(9) ?
C7 C11 N2 122.9(8) ?
C7 C11 C12 120.7(8) ?
N2 C11 C12 116.4(8) ?
N1 C12 C4 122.0(8) ?
N1 C12 C11 116.5(7) ?
C4 C12 C11 121.4(9) ?
N3 C13 C14 123.0(10) ?
C15 C14 C13 120.0(10) ?
C14 C15 C16 120.1(9) ?
C17 C16 C15 125.9(9) ?
C17 C16 C24 118.3(9) ?
C15 C16 C24 115.9(9) ?
C18 C17 C16 121.6(9) ?
C17 C18 C19 121.0(10) ?
C23 C19 C20 118.3(9) ?
C23 C19 C18 118.7(9) ?
C20 C19 C18 123.0(10) ?
C21 C20 C19 118.0(10) ?
C20 C21 C22 120.0(10) ?
N4 C22 C21 123.5(9) ?
N4 C23 C19 123.4(9) ?
N4 C23 C24 116.5(8) ?
C19 C23 C24 120.1(8) ?
N3 C24 C16 123.2(8) ?
N3 C24 C23 116.5(7) ?
C16 C24 C23 120.3(8) ?
N5 C25 C26 123.6(8) ?
C27 C26 C25 119.3(9) ?
C28 C27 C26 119.2(9) ?
C27 C28 C36 119.1(8) ?
C27 C28 C29 124.5(9) ?
C36 C28 C29 116.4(9) ?
C30 C29 C28 123.0(9) ?
C29 C3 C31 120.1(8) ?
C35 C31 C32 116.4(9) ?
C35 C31 C30 119.2(8) ?
C32 C31 C30 124.4(9) ?
C33 C32 C31 120.4(9) ?
C32 C33 C34 120.6(9) ?
N6 C34 C33 121.0(10) ?
N6 C35 C31 122.7(7) ?
N6 C35 C36 117.5(6) ?
C31 C35 C36 119.8(7) ?
N5 C36 C28 122.1(7) ?
N5 C36 C35 116.4(7) ?
C28 C36 C35 121.5(7) ?
N7 C37 C38 121.5(8) ?
C39 C38 C37 121.6(9) ?
C38 C39 C40 117.7(9) ?
C48 C40 C39 119.2(8) ?
C48 C40 C41 119.2(8) ?
C39 C40 C41 121.6(9) ?
C42 C41 C40 119.3(9) ?
C41 C42 C43 120.8(9) ?
C47 C43 C44 116.0(9) ?
C47 C43 C42 120.2(9) ?
C44 C43 C42 123.8(9) ?
C45 C44 C43 119.8(8) ?
C44 C45 C46 120.5(9) ?
N8 C46 C45 120.5(9) ?
N8 C47 C43 123.6(8) ?
N8 C47 C48 117.4(7) ?
C43 C47 C48 119.1(8) ?
C40 C48 N7 123.1(8) ?
C40 C48 C47 121.4(8) ?
N7 C48 C47 115.5(7) ?
N9 C49 C50 121.1(9) ?
C51 C50 C49 120.0(10) ?
C50 C51 C52 121.0(10) ?
C51 C52 C60 116.3(9) ?
C51 C52 C53 126.0(9) ?
C60 C52 C53 117.6(8) ?
C54 C53 C52 121.3(8) ?
C53 C54 C55 122.7(9) ?
C59 C55 C56 116.5(9) ?
C59 C55 C54 117.6(8) ?
C56 C55 C54 125.8(8) ?
C57 C56 C55 120.1(9) ?
C56 C57 C58 120.1(9) ?
N10 C58 C57 123.2(9) ?
N10 C59 C55 123.4(8) ?
N10 C59 C60 115.8(8) ?
C55 C59 C60 120.8(8) ?
N9 C60 C52 122.6(8) ?
N9 C60 C59 117.5(7) ?
C52 C60 C59 119.8(8) ?
N11 C61 C62 123.4(8) ?
C63 C62 C61 120.0(9) ?
C62 C63 C64 119.9(9) ?
C63 C64 C72 117.1(8) ?
C63 C64 C65 124.5(8) ?
C72 C64 C65 118.4(8) ?
C66 C65 C64 120.6(8) ?
C65 C66 C67 122.6(8) ?
C68 C67 C71 116.8(8) ?
C68 C67 C66 124.9(8) ?
C71 C67 C66 118.3(8) ?
C69 C68 C67 119.7(8) ?
C68 C69 C70 121.2(9) ?
N12 C70 C69 121.4(8) ?
N12 C71 C67 123.1(7) ?
N12 C71 C72 117.2(6) ?
C67 C71 C72 119.7(7) ?
N11 C72 C71 116.8(7) ?
N11 C72 C64 122.8(7) ?
C71 C72 C64 120.4(7) ?
F3 P1 F5 90.9(5) ?
F3 P1 F4 177.7(5) ?
F5 P1 F4 91.4(5) ?
F3 P1 F1 91.4(5) ?
F5 P1 F1 92.7(5) ?
F4 P1 F1 88.3(5) ?
F3 P1 F6 89.4(5) ?
F5 P1 F6 179.0(5) ?
F4 P1 F6 88.3(5) ?
F1 P1 F6 88.2(4) ?
F3 P1 F2 89.8(5) ?
F5 P1 F2 89.2(5) ?
F4 P1 F2 90.5(5) ?
F1 P1 F2 177.8(5) ?
F6 P1 F2 89.9(4) ?
F8 P2 F7 177.4(6) ?
F8 P2 F9 84.8(8) ?
F7 P2 F9 94.1(8) ?
F8 P2 F10 90.6(7) ?
F7 P2 F10 90.3(7) ?
F9 P2 F10 173.7(8) ?
F8 P2 F11 88.8(5) ?
F7 P2 F11 93.7(6) ?
F9 P2 F11 94.4(6) ?
F10 P2 F11 89.8(5) ?
F8 P2 F12 90.0(5) ?
F7 P2 F12 87.6(5) ?
F9 P2 F12 87.0(5) ?
F10 P2 F12 88.7(4) ?
F11 P2 F12 178.1(5) ?
F16 P3 F13 95.1(7) ?
F16 P3 F18 88.4(6) ?
F13 P3 F18 96.3(7) ?
F16 P3 F17 94.6(6) ?
F13 P3 F17 89.0(6) ?
F18 P3 F17 173.7(7) ?
F16 P3 F14 90.9(6) ?
F13 P3 F14 173.3(7) ?
F18 P3 F14 80.7(6) ?
F17 P3 F14 93.6(6) ?
F16 P3 F15 176.9(7) ?
F13 P3 F15 88.0(6) ?
F18 P3 F15 91.7(5) ?
F17 P3 F15 85.0(5) ?
F14 P3 F15 86.1(5) ?
F20 P4 F22 97.1(9) ?
F20 P4 F24 93.4(7) ?
F22 P4 F24 87.5(6) ?
F20 P4 F21 87.0(7) ?
F22 P4 F21 175.9(8) ?
F24 P4 F21 91.7(5) ?
F20 P4 F23 90.9(7) ?
F22 P4 F23 95.2(7) ?
F24 P4 F23 174.6(7) ?
F21 P4 F23 85.3(5) ?
F20 P4 F19 171.8(8) ?
F22 P4 F19 90.2(7) ?
F24 P4 F19 83.1(5) ?
F21 P4 F19 85.8(6) ?
F23 P4 F19 92.2(7) ?
C101 C100 N100 177(2) ?
N200 C200 C201 178.0(10) ?
O1 C301 C300 108(2) ?
C303 C302 O1 112(2) ?
C301 O1 C302 117(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 . 2.066(6) y
Ru1 N2 . 2.063(7) y
Ru1 N3 . 2.068(6) y
Ru1 N4 . 2.061(8) y
Ru1 N5 . 2.079(6) y
Ru1 N6 . 2.061(6) y
Ru2 N7 . 2.058(8) y
Ru2 N8 . 2.082(6) y
Ru2 N9 . 2.061(6) y
Ru2 N10 . 2.067(8) y
Ru2 N11 . 2.068(6) y
Ru2 N12 . 2.070(6) y
N1 C1 . 1.330(10) ?
N1 C12 . 1.370(10) ?
N2 C10 . 1.340(10) ?
N2 C11 . 1.400(10) ?
N3 C13 . 1.330(10) ?
N3 C24 . 1.370(10) ?
N4 C22 . 1.320(10) ?
N4 C23 . 1.370(10) ?
N5 C25 . 1.323(9) ?
N5 C36 . 1.368(9) ?
N6 C34 . 1.330(10) ?
N6 C35 . 1.370(10) ?
N7 C37 . 1.330(10) ?
N7 C48 . 1.400(10) ?
N8 C46 . 1.330(10) ?
N8 C47 . 1.360(10) ?
N9 C49 . 1.330(10) ?
N9 C60 . 1.370(10) ?
N10 C58 . 1.340(10) ?
N10 C59 . 1.380(10) ?
N11 C61 . 1.317(9) ?
N11 C72 . 1.381(9) ?
N12 C70 . 1.337(9) ?
N12 C71 . 1.350(10) ?
C1 C2 . 1.420(10) ?
C2 C3 . 1.34(2) ?
C3 C4 . 1.39(2) ?
C4 C12 . 1.390(10) ?
C4 C5 . 1.45(2) ?
C5 C6 . 1.330(10) ?
C6 C7 . 1.440(10) ?
C7 C11 . 1.390(10) ?
C7 C8 . 1.410(10) ?
C8 C9 . 1.340(10) ?
C9 C10 . 1.400(10) ?
C11 C12 . 1.420(10) ?
C13 C14 . 1.370(10) ?
C14 C15 . 1.37(2) ?
C15 C16 . 1.410(10) ?
C16 C17 . 1.410(10) ?
C16 C24 . 1.420(10) ?
C17 C18 . 1.340(10) ?
C18 C19 . 1.450(10) ?
C19 C23 . 1.380(10) ?
C19 C20 . 1.410(10) ?
C20 C21 . 1.370(10) ?
C21 C22 . 1.390(10) ?
C23 C24 . 1.420(10) ?
C25 C26 . 1.390(10) ?
C26 C27 . 1.360(10) ?
C27 C28 . 1.360(10) ?
C28 C36 . 1.410(10) ?
C28 C29 . 1.440(10) ?
C29 C30 . 1.340(10) ?
C30 C31 . 1.440(10) ?
C31 C35 . 1.400(10) ?
C31 C32 . 1.420(10) ?
C32 C33 . 1.34(2) ?
C33 C34 . 1.410(10) ?
C35 C36 . 1.420(10) ?
C37 C38 . 1.410(10) ?
C38 C39 . 1.370(10) ?
C39 C40 . 1.390(10) ?
C40 C48 . 1.370(10) ?
C40 C41 . 1.460(10) ?
C41 C42 . 1.38(2) ?
C42 C43 . 1.420(10) ?
C43 C47 . 1.390(10) ?
C43 C44 . 1.410(10) ?
C44 C45 . 1.370(10) ?
C45 C46 . 1.400(10) ?
C47 C48 . 1.430(10) ?
C49 C50 . 1.420(10) ?
C50 C51 . 1.350(10) ?
C51 C52 . 1.390(10) ?
C52 C60 . 1.420(10) ?
C52 C53 . 1.440(10) ?
C53 C54 . 1.330(10) ?
C54 C55 . 1.420(10) ?
C55 C59 . 1.400(10) ?
C55 C56 . 1.410(10) ?
C56 C57 . 1.350(10) ?
C57 C58 . 1.380(10) ?
C59 C60 . 1.420(10) ?
C61 C62 . 1.380(10) ?
C62 C63 . 1.370(10) ?
C63 C64 . 1.370(10) ?
C64 C72 . 1.420(10) ?
C64 C65 . 1.430(10) ?
C65 C66 . 1.340(10) ?
C66 C67 . 1.430(10) ?
C67 C68 . 1.400(10) ?
C67 C71 . 1.410(10) ?
C68 C69 . 1.330(10) ?
C69 C70 . 1.400(10) ?
C71 C72 . 1.420(10) ?
P1 F1 . 1.580(8) ?
P1 F2 . 1.596(7) ?
P1 F3 . 1.554(8) ?
P1 F4 . 1.564(9) ?
P1 F5 . 1.555(8) ?
P1 F6 . 1.588(7) ?
P2 F7 . 1.518(9) ?
P2 F8 . 1.510(10) ?
P2 F9 . 1.530(10) ?
P2 F10 . 1.540(7) ?
P2 F11 . 1.587(8) ?
P2 F12 . 1.598(7) ?
P3 F13 . 1.526(9) ?
P3 F14 . 1.570(9) ?
P3 F15 . 1.575(8) ?
P3 F16 . 1.487(8) ?
P3 F17 . 1.567(8) ?
P3 F18 . 1.551(8) ?
P4 F19 . 1.590(10) ?
P4 F20 . 1.500(10) ?
P4 F21 . 1.557(9) ?
P4 F22 . 1.503(9) ?
P4 F23 . 1.579(8) ?
P4 F24 . 1.552(8) ?
N100 C100 . 1.43(2) ?
C100 C101 . 1.11(2) ?
N200 C200 . 1.21(2) ?
C200 C201 . 1.45(2) ?
C300 C301 . 1.51(3) ?
C301 O1 . 1.46(2) ?
C302 C303 . 1.36(2) ?
C302 O1 . 1.49(2) ?
