#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063110.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_4063110
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049893k
_journal_year                    2004
_chemical_formula_sum            'C53 H51 Cl2 Fe2 I N2 O0.5 P2 Ru'
_chemical_formula_weight         1196.47
_chemical_name_common            '[RuClI(PCP)]'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.331(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5599(14)
_cell_length_b                   24.807(3)
_cell_length_c                   18.429(2)
_cell_measurement_temperature    101(2)
_cell_volume                     5252.7(11)
_diffrn_ambient_temperature      101(2)
_exptl_crystal_density_diffrn    1.513
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C53 H51 Cl2 Fe2 I N2 O0.50 P2 Ru'
_cod_database_code               4063110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.04781(16) 0.07479(9) 0.85161(11) 0.0605(7) Uani 1 1 d . . .
Ru1 Ru 0.86180(18) 0.13476(10) 0.89077(12) 0.0452(7) Uani 1 1 d . . .
Fe1 Fe 0.5109(4) 0.05140(18) 0.8857(2) 0.0571(13) Uani 1 1 d . . .
Fe2 Fe 1.1655(3) 0.2814(2) 0.8160(3) 0.0632(14) Uani 1 1 d . . .
Cl1 Cl 0.8616(5) 0.0713(4) 0.9949(4) 0.057(2) Uani 1 1 d . . .
P1 P 0.6797(6) 0.1707(3) 0.8955(4) 0.046(2) Uani 1 1 d . . .
P2 P 0.9735(6) 0.2032(3) 0.9246(4) 0.043(2) Uani 1 1 d . . .
N1 N 0.768(2) 0.1118(11) 0.7420(13) 0.065(8) Uani 1 1 d . . .
N2 N 0.8535(19) 0.1844(11) 0.7349(12) 0.059(7) Uani 1 1 d . . .
C1 C 0.573(2) 0.1200(11) 0.8524(14) 0.043(7) Uani 1 1 d U . .
C2 C 0.605(2) 0.0815(12) 0.8014(15) 0.046(7) Uani 1 1 d U . .
C3 C 0.500(2) 0.0564(11) 0.7731(13) 0.041(7) Uani 1 1 d U . .
H3 H 0.4910 0.0256 0.7379 0.049 Uiso 1 1 calc R . .
C4 C 0.4061(19) 0.0860(9) 0.8014(11) 0.028(6) Uani 1 1 d U . .
H4 H 0.3209 0.0792 0.7891 0.033 Uiso 1 1 calc R . .
C5 C 0.459(3) 0.1270(13) 0.8548(18) 0.074(10) Uani 1 1 d U . .
H5 H 0.4186 0.1544 0.8829 0.089 Uiso 1 1 calc R . .
C1' C 0.5704(19) 0.0360(9) 0.9934(11) 0.057(8) Uani 1 1 d GU . .
H1' H 0.6237 0.0595 1.0260 0.068 Uiso 1 1 calc R . .
C2' C 0.6056(18) -0.0070(9) 0.9468(13) 0.080(10) Uani 1 1 d GU . .
H2' H 0.6875 -0.0180 0.9415 0.096 Uiso 1 1 calc R . .
C3' C 0.501(2) -0.0297(9) 0.9071(12) 0.064(9) Uani 1 1 d GU . .
H3' H 0.4984 -0.0594 0.8702 0.077 Uiso 1 1 calc R . .
C4' C 0.4011(18) -0.0007(10) 0.9292(13) 0.089(12) Uani 1 1 d GU . .
H4' H 0.3178 -0.0073 0.9106 0.107 Uiso 1 1 calc R . .
C5' C 0.444(2) 0.0399(9) 0.9825(12) 0.076(10) Uani 1 1 d GU . .
H5' H 0.3953 0.0662 1.0069 0.091 Uiso 1 1 calc R . .
C6 C 0.719(3) 0.0704(14) 0.7817(18) 0.072(9) Uani 1 1 d U . .
H6 H 0.7711 0.0672 0.8287 0.086 Uiso 1 1 calc R . .
C7 C 0.726(3) 0.0150(12) 0.7422(17) 0.071(9) Uani 1 1 d U . .
H7A H 0.8072 0.0076 0.7343 0.107 Uiso 1 1 calc R . .
H7B H 0.6781 0.0163 0.6950 0.107 Uiso 1 1 calc R . .
H7C H 0.6978 -0.0135 0.7724 0.107 Uiso 1 1 calc R . .
C8 C 0.622(2) 0.1909(11) 0.9818(15) 0.047(8) Uani 1 1 d U . .
C9 C 0.519(2) 0.2260(11) 0.9752(14) 0.043(7) Uani 1 1 d U . .
H9 H 0.4847 0.2394 0.9296 0.052 Uiso 1 1 calc R . .
C10 C 0.479(3) 0.2374(13) 1.0376(16) 0.065(9) Uani 1 1 d U . .
H10 H 0.4081 0.2566 1.0362 0.078 Uiso 1 1 calc R . .
C11 C 0.539(2) 0.2219(12) 1.1097(14) 0.050(7) Uani 1 1 d U . .
H11 H 0.5122 0.2348 1.1534 0.061 Uiso 1 1 calc R . .
C12 C 0.631(2) 0.1895(10) 1.1118(14) 0.042(7) Uani 1 1 d U . .
H12 H 0.6661 0.1760 1.1572 0.050 Uiso 1 1 calc R . .
C13 C 0.674(2) 0.1761(11) 1.0496(15) 0.048(7) Uani 1 1 d U . .
H13 H 0.7435 0.1553 1.0525 0.057 Uiso 1 1 calc R . .
C14 C 0.636(2) 0.2330(12) 0.8382(13) 0.038(7) Uani 1 1 d U . .
C15 C 0.596(2) 0.2191(12) 0.7612(14) 0.048(7) Uani 1 1 d U . .
H15 H 0.5871 0.1831 0.7440 0.057 Uiso 1 1 calc R . .
C16 C 0.575(2) 0.2630(11) 0.7177(14) 0.040(7) Uani 1 1 d U . .
H16 H 0.5493 0.2571 0.6676 0.048 Uiso 1 1 calc R . .
C17 C 0.587(2) 0.3122(11) 0.7400(14) 0.037(7) Uani 1 1 d U . .
H17 H 0.5663 0.3407 0.7066 0.044 Uiso 1 1 calc R . .
C18 C 0.628(2) 0.3246(13) 0.8113(17) 0.061(9) Uani 1 1 d U . .
H18 H 0.6402 0.3605 0.8281 0.073 Uiso 1 1 calc R . .
C19 C 0.651(3) 0.2781(14) 0.8580(18) 0.063(9) Uani 1 1 d U . .
H19 H 0.6808 0.2841 0.9076 0.076 Uiso 1 1 calc R . .
C20 C 0.829(2) 0.1518(11) 0.7819(13) 0.034(6) Uani 1 1 d U . .
C21 C 0.753(2) 0.1249(12) 0.6731(15) 0.049(7) Uani 1 1 d U . .
H21 H 0.7154 0.1033 0.6351 0.059 Uiso 1 1 calc R . .
C22 C 0.796(2) 0.1703(12) 0.6649(14) 0.043(7) Uani 1 1 d U . .
H22 H 0.7912 0.1910 0.6214 0.052 Uiso 1 1 calc R . .
C23 C 0.902(2) 0.2392(11) 0.7515(13) 0.038(7) Uani 1 1 d U . .
H23 H 0.8639 0.2555 0.7923 0.046 Uiso 1 1 calc R . .
C24 C 0.891(3) 0.2776(12) 0.6858(16) 0.069(9) Uani 1 1 d U . .
H24A H 0.9215 0.3132 0.7011 0.103 Uiso 1 1 calc R . .
H24B H 0.8086 0.2810 0.6666 0.103 Uiso 1 1 calc R . .
H24C H 0.9349 0.2633 0.6476 0.103 Uiso 1 1 calc R . .
C25 C 1.0315(18) 0.2322(10) 0.7753(12) 0.028(4) Uani 1 1 d U . .
C26 C 1.069(2) 0.2214(13) 0.8549(15) 0.060(8) Uani 1 1 d U . .
C27 C 1.192(2) 0.2071(11) 0.8615(17) 0.057(8) Uani 1 1 d U . .
H27 H 1.2428 0.1976 0.9070 0.069 Uiso 1 1 calc R . .
C28 C 1.223(2) 0.2070(10) 0.7863(15) 0.047(8) Uani 1 1 d U . .
H28 H 1.3024 0.1994 0.7722 0.056 Uiso 1 1 calc R . .
C29 C 1.127(2) 0.2234(12) 0.7376(15) 0.055(8) Uani 1 1 d U . .
H29 H 1.1283 0.2289 0.6839 0.066 Uiso 1 1 calc R . .
C25' C 1.118(4) 0.3608(15) 0.800(2) 0.098(12) Uani 1 1 d U . .
H25' H 1.0387 0.3754 0.7823 0.118 Uiso 1 1 calc R . .
C26' C 1.169(3) 0.3530(13) 0.8753(18) 0.069(9) Uani 1 1 d U . .
H26' H 1.1331 0.3605 0.9213 0.083 Uiso 1 1 calc R . .
C27' C 1.288(3) 0.3339(11) 0.8673(18) 0.060(9) Uani 1 1 d U . .
H27' H 1.3486 0.3245 0.9082 0.072 Uiso 1 1 calc R . .
C28' C 1.299(3) 0.3303(13) 0.798(2) 0.076(10) Uani 1 1 d U . .
H28' H 1.3711 0.3188 0.7766 0.091 Uiso 1 1 calc R . .
C29' C 1.200(3) 0.3448(15) 0.760(2) 0.095(12) Uani 1 1 d U . .
H29' H 1.1899 0.3454 0.7053 0.114 Uiso 1 1 calc R . .
C30 C 1.0849(19) 0.1924(11) 1.0079(13) 0.032(6) Uani 1 1 d U . .
C31 C 1.118(2) 0.1449(10) 1.0330(13) 0.037(7) Uani 1 1 d U . .
H31 H 1.0810 0.1140 1.0108 0.045 Uiso 1 1 calc R . .
C32 C 1.202(2) 0.1376(12) 1.0883(14) 0.047(7) Uani 1 1 d U . .
H32 H 1.2290 0.1023 1.1011 0.057 Uiso 1 1 calc R . .
C33 C 1.247(2) 0.1803(12) 1.1252(16) 0.057(8) Uani 1 1 d U . .
H33 H 1.3057 0.1758 1.1653 0.068 Uiso 1 1 calc R . .
C34 C 1.206(2) 0.2341(11) 1.1029(13) 0.040(7) Uani 1 1 d U . .
H34 H 1.2351 0.2650 1.1294 0.048 Uiso 1 1 calc R . .
C35 C 1.127(2) 0.2392(10) 1.0448(13) 0.039(7) Uani 1 1 d U . .
H35 H 1.0994 0.2738 1.0288 0.046 Uiso 1 1 calc R . .
C36 C 0.910(2) 0.2648(11) 0.9521(14) 0.042(7) Uani 1 1 d U . .
C37 C 0.866(2) 0.2653(12) 1.0152(16) 0.059(9) Uani 1 1 d U . .
H37 H 0.8733 0.2334 1.0439 0.071 Uiso 1 1 calc R . .
C38 C 0.804(3) 0.3120(12) 1.0448(16) 0.061(9) Uani 1 1 d U . .
H38 H 0.7614 0.3083 1.0856 0.073 Uiso 1 1 calc R . .
C39 C 0.813(3) 0.3590(13) 1.0110(17) 0.069(9) Uani 1 1 d U . .
H39 H 0.7867 0.3905 1.0335 0.083 Uiso 1 1 calc R . .
C40 C 0.861(3) 0.3647(14) 0.9404(19) 0.075(10) Uani 1 1 d U . .
H40 H 0.8577 0.3966 0.9119 0.090 Uiso 1 1 calc R . .
C41 C 0.913(3) 0.3133(12) 0.9207(17) 0.064(9) Uani 1 1 d U . .
H41 H 0.9556 0.3150 0.8795 0.076 Uiso 1 1 calc R . .
I2 I 0.33024(15) 0.72379(8) 0.67638(10) 0.0474(6) Uani 1 1 d . . .
Ru2 Ru 0.15159(18) 0.66030(9) 0.61205(12) 0.0419(7) Uani 1 1 d . . .
Fe3 Fe -0.2040(3) 0.73784(16) 0.5709(2) 0.0492(12) Uani 1 1 d . . .
Fe4 Fe 0.4690(3) 0.51725(16) 0.7230(2) 0.0468(11) Uani 1 1 d . . .
Cl2 Cl 0.1501(5) 0.7194(3) 0.5073(3) 0.0482(19) Uani 1 1 d . . .
P3 P -0.0271(6) 0.6201(3) 0.5804(4) 0.043(2) Uani 1 1 d . . .
P4 P 0.2727(6) 0.5944(3) 0.5923(4) 0.043(2) Uani 1 1 d . . .
N3 N 0.0603(18) 0.6796(8) 0.7483(13) 0.046(6) Uani 1 1 d . . .
N4 N 0.1467(18) 0.6057(8) 0.7645(12) 0.040(6) Uani 1 1 d . . .
C42 C -0.132(2) 0.6660(10) 0.6080(12) 0.034(6) Uani 1 1 d U . .
C43 C -0.114(2) 0.7059(12) 0.6635(16) 0.053(8) Uani 1 1 d U . .
C44 C -0.226(2) 0.7285(13) 0.6785(14) 0.053(8) Uani 1 1 d U . .
H44 H -0.2394 0.7577 0.7142 0.064 Uiso 1 1 calc R . .
C45 C -0.314(2) 0.6970(10) 0.6369(13) 0.035(6) Uani 1 1 d U . .
H45 H -0.3996 0.7026 0.6355 0.042 Uiso 1 1 calc R . .
C46 C -0.259(2) 0.6610(11) 0.5916(14) 0.044(7) Uani 1 1 d U . .
H46 H -0.3005 0.6361 0.5547 0.053 Uiso 1 1 calc R . .
C42' C -0.125(2) 0.7591(11) 0.4788(15) 0.048(7) Uani 1 1 d U . .
H42' H -0.0624 0.7384 0.4576 0.057 Uiso 1 1 calc R . .
C43' C -0.109(2) 0.7981(11) 0.5303(15) 0.052(8) Uani 1 1 d U . .
H43' H -0.0295 0.8081 0.5537 0.063 Uiso 1 1 calc R . .
C44' C -0.217(3) 0.8210(13) 0.5560(18) 0.069(10) Uani 1 1 d U . .
H44' H -0.2297 0.8509 0.5908 0.083 Uiso 1 1 calc R . .
C45' C -0.299(3) 0.7893(11) 0.5079(15) 0.053(8) Uani 1 1 d U . .
H45' H -0.3845 0.7924 0.5113 0.064 Uiso 1 1 calc R . .
C46' C -0.256(2) 0.7497(11) 0.4628(14) 0.047(7) Uani 1 1 d U . .
H46' H -0.2999 0.7250 0.4266 0.056 Uiso 1 1 calc R . .
C47 C 0.001(2) 0.7259(11) 0.6954(13) 0.040(7) Uani 1 1 d U . .
H47 H 0.0502 0.7317 0.6549 0.047 Uiso 1 1 calc R . .
C48 C 0.005(3) 0.7752(12) 0.7406(16) 0.068(9) Uani 1 1 d U . .
H48A H -0.0307 0.8051 0.7115 0.102 Uiso 1 1 calc R . .
H48B H 0.0863 0.7840 0.7571 0.102 Uiso 1 1 calc R . .
H48C H -0.0375 0.7691 0.7830 0.102 Uiso 1 1 calc R . .
C49 C -0.091(3) 0.5984(12) 0.4870(16) 0.057(8) Uani 1 1 d U . .
C50 C -0.172(2) 0.5629(11) 0.4763(15) 0.044(7) Uani 1 1 d U . .
H50 H -0.2067 0.5490 0.5169 0.053 Uiso 1 1 calc R . .
C51 C -0.212(3) 0.5437(13) 0.4041(17) 0.069(9) Uani 1 1 d U . .
H51 H -0.2687 0.5164 0.3945 0.083 Uiso 1 1 calc R . .
C52 C -0.154(2) 0.5708(12) 0.3469(15) 0.055(8) Uani 1 1 d U . .
H52 H -0.1795 0.5605 0.2980 0.066 Uiso 1 1 calc R . .
C53 C -0.072(2) 0.6079(12) 0.3558(15) 0.053(8) Uani 1 1 d U . .
H53 H -0.0343 0.6221 0.3166 0.064 Uiso 1 1 calc R . .
C54 C -0.043(2) 0.6250(12) 0.4315(14) 0.051(8) Uani 1 1 d U . .
H54 H 0.0085 0.6544 0.4427 0.061 Uiso 1 1 calc R . .
C55 C -0.070(2) 0.5611(10) 0.6391(13) 0.036(7) Uani 1 1 d U . .
C56 C -0.1031(15) 0.5716(10) 0.7073(11) 0.019(5) Uani 1 1 d U . .
H56 H -0.1152 0.6073 0.7235 0.023 Uiso 1 1 calc R . .
C57 C -0.1181(18) 0.5256(10) 0.7528(13) 0.032(6) Uani 1 1 d U . .
H57 H -0.1432 0.5311 0.7996 0.038 Uiso 1 1 calc R . .
C58 C -0.097(2) 0.4729(12) 0.7300(15) 0.054(8) Uani 1 1 d U . .
H58 H -0.1051 0.4427 0.7606 0.065 Uiso 1 1 calc R . .
C59 C -0.062(2) 0.4670(11) 0.6600(14) 0.038(7) Uani 1 1 d U . .
H59 H -0.0525 0.4315 0.6425 0.046 Uiso 1 1 calc R . .
C60 C -0.045(2) 0.5039(11) 0.6206(16) 0.047(8) Uani 1 1 d U . .
H60 H -0.0130 0.4965 0.5761 0.057 Uiso 1 1 calc R . .
C61 C 0.1218(19) 0.6404(10) 0.7146(12) 0.021(5) Uani 1 1 d U . .
C62 C 0.044(2) 0.6629(11) 0.8144(14) 0.037(6) Uani 1 1 d U . .
H62 H -0.0032 0.6801 0.8467 0.044 Uiso 1 1 calc R . .
C63 C 0.1007(19) 0.6203(10) 0.8267(13) 0.029(6) Uani 1 1 d U . .
H63 H 0.1104 0.6014 0.8718 0.035 Uiso 1 1 calc R . .
C64 C 0.212(2) 0.5578(11) 0.7533(14) 0.042(7) Uani 1 1 d U . .
H64 H 0.1733 0.5397 0.7085 0.051 Uiso 1 1 calc R . .
C65 C 0.204(2) 0.5168(12) 0.8210(15) 0.059(8) Uani 1 1 d U . .
H65A H 0.1225 0.5090 0.8261 0.089 Uiso 1 1 calc R . .
H65B H 0.2408 0.5335 0.8660 0.089 Uiso 1 1 calc R . .
H65C H 0.2449 0.4833 0.8118 0.089 Uiso 1 1 calc R . .
C66 C 0.3278(18) 0.5684(10) 0.7413(12) 0.028(4) Uani 1 1 d U . .
C67 C 0.3763(19) 0.5802(10) 0.6765(12) 0.029(6) Uani 1 1 d U . .
C68 C 0.4877(18) 0.5927(9) 0.6817(12) 0.021(5) Uani 1 1 d U . .
H68 H 0.5338 0.6031 0.6411 0.025 Uiso 1 1 calc R . .
C69 C 0.523(2) 0.5948(10) 0.7552(14) 0.045(7) Uani 1 1 d U . .
H69 H 0.6027 0.6049 0.7779 0.054 Uiso 1 1 calc R . .
C70 C 0.432(2) 0.5760(11) 0.7931(14) 0.046(7) Uani 1 1 d U . .
H70 H 0.4356 0.5720 0.8473 0.055 Uiso 1 1 calc R . .
C66' C 0.425(2) 0.4387(11) 0.7250(15) 0.047(7) Uani 1 1 d U . .
H66' H 0.3453 0.4236 0.7263 0.056 Uiso 1 1 calc R . .
C67' C 0.486(2) 0.4506(11) 0.6565(16) 0.051(8) Uani 1 1 d U . .
H67' H 0.4555 0.4455 0.6040 0.061 Uiso 1 1 calc R . .
C68' C 0.598(2) 0.4694(11) 0.6867(15) 0.045(7) Uani 1 1 d U . .
H68' H 0.6625 0.4817 0.6590 0.054 Uiso 1 1 calc R . .
C69' C 0.597(2) 0.4694(10) 0.7628(14) 0.037(7) Uani 1 1 d U . .
H69' H 0.6640 0.4808 0.7985 0.044 Uiso 1 1 calc R . .
C70' C 0.5014(13) 0.4484(7) 0.7806(8) 0.056(8) Uani 1 1 d U . .
H70' H 0.4845 0.4441 0.8324 0.067 Uiso 1 1 calc R . .
C71 C 0.3791(13) 0.6060(7) 0.5256(8) 0.055(8) Uani 1 1 d RU . .
C72 C 0.4066(13) 0.6605(7) 0.5056(8) 0.038(6) Uani 1 1 d RU . .
H72 H 0.3705 0.6909 0.5250 0.045 Uiso 1 1 calc R . .
C73 C 0.492(2) 0.6663(13) 0.4547(16) 0.060(8) Uani 1 1 d U . .
H73 H 0.5141 0.7012 0.4403 0.072 Uiso 1 1 calc R . .
C74 C 0.542(2) 0.6195(12) 0.4257(15) 0.058(8) Uani 1 1 d U . .
H74 H 0.6004 0.6233 0.3935 0.069 Uiso 1 1 calc R . .
C75 C 0.506(2) 0.5679(12) 0.4451(13) 0.044(7) Uani 1 1 d U . .
H75 H 0.5325 0.5371 0.4212 0.053 Uiso 1 1 calc R . .
C76 C 0.432(2) 0.5615(12) 0.4979(17) 0.063(9) Uani 1 1 d U . .
H76 H 0.4179 0.5265 0.5157 0.076 Uiso 1 1 calc R . .
C77 C 0.212(2) 0.5282(10) 0.5554(14) 0.037(7) Uani 1 1 d U . .
C78 C 0.159(2) 0.5379(12) 0.4764(14) 0.047(8) Uani 1 1 d U . .
H78 H 0.1621 0.5723 0.4541 0.057 Uiso 1 1 calc R . .
C79 C 0.107(3) 0.4951(13) 0.4394(19) 0.070(9) Uani 1 1 d U . .
H79 H 0.0668 0.4991 0.3919 0.084 Uiso 1 1 calc R . .
C80 C 0.115(3) 0.4428(13) 0.4762(18) 0.066(9) Uani 1 1 d U . .
H80 H 0.0826 0.4119 0.4514 0.079 Uiso 1 1 calc R . .
C81 C 0.169(2) 0.4379(11) 0.5443(15) 0.045(7) Uani 1 1 d U . .
H81 H 0.1738 0.4032 0.5663 0.054 Uiso 1 1 calc R . .
C82 C 0.215(2) 0.4801(10) 0.5821(15) 0.039(7) Uani 1 1 d U . .
H82 H 0.2506 0.4745 0.6304 0.047 Uiso 1 1 calc R . .
O1 O 0.240(2) 0.8428(11) 0.5726(15) 0.119(10) Uiso 1 1 d . . .
H1 H 0.2177 0.8109 0.5767 0.179 Uiso 1 1 calc R . .
C83 C 0.240(3) 0.8562(14) 0.4945(18) 0.077(10) Uani 1 1 d U . .
H83 H 0.1673 0.8442 0.4643 0.092 Uiso 1 1 calc R . .
C84 C 0.254(5) 0.915(2) 0.495(3) 0.17(2) Uani 1 1 d U . .
H84A H 0.1848 0.9320 0.5107 0.252 Uiso 1 1 calc R . .
H84B H 0.2655 0.9274 0.4458 0.252 Uiso 1 1 calc R . .
H84C H 0.3225 0.9248 0.5289 0.252 Uiso 1 1 calc R . .
C85 C 0.346(3) 0.8329(14) 0.4696(19) 0.088(11) Uani 1 1 d U . .
H85A H 0.3383 0.7935 0.4674 0.132 Uiso 1 1 calc R . .
H85B H 0.4133 0.8427 0.5039 0.132 Uiso 1 1 calc R . .
H85C H 0.3559 0.8469 0.4211 0.132 Uiso 1 1 calc R . .
C86 C 0.489(6) 0.909(3) 0.696(3) 0.32(5) Uani 1 1 d DU . .
H86A H 0.4893 0.9447 0.7208 0.383 Uiso 1 1 calc R . .
H86B H 0.4074 0.8976 0.6831 0.383 Uiso 1 1 calc R . .
Cl3 Cl 0.567(4) 0.861(2) 0.753(3) 0.51(3) Uiso 1 1 d D . .
Cl4 Cl 0.566(3) 0.9119(11) 0.6181(17) 0.323(13) Uiso 1 1 d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ru1 2.775(3) . ?
Ru1 C20 2.04(2) . ?
Ru1 P2 2.182(8) . ?
Ru1 P1 2.297(7) . ?
Ru1 Cl1 2.482(8) . ?
Fe1 C1 1.97(3) . ?
Fe1 C4' 2.04(2) . ?
Fe1 C5' 2.04(2) . ?
Fe1 C5 2.03(3) . ?
Fe1 C3' 2.06(2) . ?
Fe1 C1' 2.06(2) . ?
Fe1 C4 2.05(2) . ?
Fe1 C2' 2.07(2) . ?
Fe1 C3 2.07(2) . ?
Fe1 C2 2.13(3) . ?
Fe2 C29' 1.95(4) . ?
Fe2 C28' 2.02(3) . ?
Fe2 C27 2.03(3) . ?
Fe2 C26 2.04(3) . ?
Fe2 C25 2.05(2) . ?
Fe2 C29 2.05(3) . ?
Fe2 C28 2.06(3) . ?
Fe2 C25' 2.06(4) . ?
Fe2 C27' 2.07(3) . ?
Fe2 C26' 2.08(3) . ?
P1 C8 1.86(3) . ?
P1 C1 1.88(3) . ?
P1 C14 1.91(3) . ?
P2 C36 1.79(3) . ?
P2 C26 1.84(3) . ?
P2 C30 1.91(2) . ?
N1 C21 1.30(3) . ?
N1 C20 1.38(3) . ?
N1 C6 1.41(4) . ?
N2 C20 1.24(3) . ?
N2 C22 1.43(3) . ?
N2 C23 1.49(3) . ?
C1 C5 1.33(4) . ?
C1 C2 1.42(4) . ?
C2 C3 1.41(3) . ?
C2 C6 1.44(4) . ?
C3 C4 1.45(3) . ?
C4 C5 1.50(4) . ?
C1' C5' 1.456(16) . ?
C1' C2' 1.456(16) . ?
C2' C3' 1.456(16) . ?
C3' C4' 1.456(16) . ?
C4' C5' 1.456(16) . ?
C6 C7 1.56(4) . ?
C8 C13 1.38(3) . ?
C8 C9 1.47(3) . ?
C9 C10 1.32(3) . ?
C10 C11 1.48(4) . ?
C11 C12 1.33(3) . ?
C12 C13 1.34(3) . ?
C14 C19 1.18(4) . ?
C14 C15 1.48(3) . ?
C15 C16 1.36(3) . ?
C16 C17 1.29(3) . ?
C17 C18 1.38(4) . ?
C18 C19 1.45(4) . ?
C21 C22 1.24(3) . ?
C23 C25 1.52(3) . ?
C23 C24 1.54(4) . ?
C25 C29 1.39(3) . ?
C25 C26 1.51(3) . ?
C26 C27 1.46(4) . ?
C27 C28 1.47(4) . ?
C28 C29 1.41(3) . ?
C25' C29' 1.33(5) . ?
C25' C26' 1.46(5) . ?
C26' C27' 1.48(4) . ?
C27' C28' 1.31(4) . ?
C28' C29' 1.32(4) . ?
C30 C31 1.31(3) . ?
C30 C35 1.40(3) . ?
C31 C32 1.34(3) . ?
C32 C33 1.33(3) . ?
C33 C34 1.46(4) . ?
C34 C35 1.34(3) . ?
C36 C37 1.32(3) . ?
C36 C41 1.34(4) . ?
C37 C38 1.49(4) . ?
C38 C39 1.33(4) . ?
C39 C40 1.48(4) . ?
C40 C41 1.47(4) . ?
I2 Ru2 2.759(3) . ?
Ru2 C61 2.02(2) . ?
Ru2 P4 2.209(7) . ?
Ru2 P3 2.309(8) . ?
Ru2 Cl2 2.423(7) . ?
Ru2 C47 2.94(3) . ?
Fe3 C45' 1.98(3) . ?
Fe3 C46' 2.04(3) . ?
Fe3 C44 2.04(3) . ?
Fe3 C43' 2.05(3) . ?
Fe3 C42 2.05(2) . ?
Fe3 C46 2.06(3) . ?
Fe3 C43 2.06(3) . ?
Fe3 C42' 2.08(3) . ?
Fe3 C44' 2.08(3) . ?
Fe3 C45 2.11(2) . ?
Fe4 C69' 1.97(2) . ?
Fe4 C66' 2.01(3) . ?
Fe4 C70 2.02(3) . ?
Fe4 C70' 2.024(17) . ?
Fe4 C67 2.03(2) . ?
Fe4 C68 2.04(2) . ?
Fe4 C68' 2.07(2) . ?
Fe4 C67' 2.08(3) . ?
Fe4 C69 2.09(3) . ?
Fe4 C66 2.12(2) . ?
P3 C42 1.78(2) . ?
P3 C49 1.88(3) . ?
P3 C55 1.92(2) . ?
P4 C71 1.855(16) . ?
P4 C77 1.88(3) . ?
P4 C67 1.89(2) . ?
N3 C62 1.32(3) . ?
N3 C61 1.39(3) . ?
N3 C47 1.61(3) . ?
N4 C61 1.27(3) . ?
N4 C63 1.37(3) . ?
N4 C64 1.43(3) . ?
C42 C43 1.42(3) . ?
C42 C46 1.47(3) . ?
C43 C44 1.47(4) . ?
C43 C47 1.47(4) . ?
C44 C45 1.43(3) . ?
C45 C46 1.42(3) . ?
C42' C43' 1.35(4) . ?
C42' C46' 1.53(4) . ?
C43' C44' 1.50(4) . ?
C44' C45' 1.45(4) . ?
C45' C46' 1.41(4) . ?
C47 C48 1.48(4) . ?
C49 C50 1.29(3) . ?
C49 C54 1.38(4) . ?
C50 C51 1.44(4) . ?
C51 C52 1.47(4) . ?
C52 C53 1.32(4) . ?
C53 C54 1.46(4) . ?
C55 C56 1.38(3) . ?
C55 C60 1.50(4) . ?
C56 C57 1.44(3) . ?
C57 C58 1.40(3) . ?
C58 C59 1.40(3) . ?
C59 C60 1.20(3) . ?
C62 C63 1.25(3) . ?
C64 C66 1.41(3) . ?
C64 C65 1.62(3) . ?
C66 C67 1.40(3) . ?
C66 C70 1.47(3) . ?
C67 C68 1.32(3) . ?
C68 C69 1.37(3) . ?
C69 C70 1.40(3) . ?
C66' C70' 1.30(3) . ?
C66' C67' 1.54(4) . ?
C67' C68' 1.43(3) . ?
C68' C69' 1.40(3) . ?
C69' C70' 1.30(3) . ?
C71 C76 1.39(3) . ?
C71 C72 1.4473 . ?
C72 C73 1.44(3) . ?
C73 C74 1.43(4) . ?
C74 C75 1.41(4) . ?
C75 C76 1.37(4) . ?
C77 C82 1.29(3) . ?
C77 C78 1.54(3) . ?
C78 C79 1.36(4) . ?
C79 C80 1.46(4) . ?
C80 C81 1.34(4) . ?
C81 C82 1.34(3) . ?
O1 C83 1.48(4) . ?
C83 C84 1.47(5) . ?
C83 C85 1.47(4) . ?
C86 Cl3 1.77(2) . ?
C86 Cl4 1.77(2) . ?
