#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005387.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_7005387
loop_
_publ_author_name
'Pointillart, Fabrice'
'Bernot, Kevin'
'Sorace, Lorenzo'
'Sessoli, Roberta'
'Gatteschi, Dante'
_publ_section_title
;
 Ferromagnetic interactions in Ru(III)-nitronyl nitroxide radical
 complex: a potential 2p4d building block for molecular magnets.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2689
_journal_page_last               2695
_journal_paper_doi               10.1039/B701657C
_journal_year                    2007
_chemical_formula_moiety         '(C46 H45 N5 O4 P Ru),(Cl O4),2(O)'
_chemical_formula_sum            'C46 H45 Cl N5 O10 P Ru'
_chemical_formula_weight         995.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.120(4)
_cell_angle_beta                 93.650(5)
_cell_angle_gamma                100.473(6)
_cell_formula_units_Z            4
_cell_length_a                   15.492(4)
_cell_length_b                   18.354(5)
_cell_length_c                   19.038(6)
_cell_measurement_reflns_used    35387
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      3.82
_cell_volume                     4879(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1335
_diffrn_reflns_av_sigmaI/netI    0.3137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35387
_diffrn_reflns_theta_full        21.72
_diffrn_reflns_theta_max         21.72
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    0.46827
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'abspack(Crysalis RED,Oxford diffraction Ltd.)'
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         11427
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.2252
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                3466
_reflns_number_total             11427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B701657C.txt
_cod_data_source_block           RusalenNITpPy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7005387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21350(7) 0.32905(7) 0.62775(6) 0.0642(5) Uani 1 1 d . . .
Ru2 Ru 0.25016(8) 0.17505(7) 0.92726(7) 0.0707(5) Uani 1 1 d . . .
P1 P 0.3454(3) 0.3864(2) 0.5947(2) 0.0725(13) Uani 1 1 d . . .
P2 P 0.3689(3) 0.1150(2) 0.9386(2) 0.0732(13) Uani 1 1 d . . .
O1 O 0.2815(5) 0.3356(6) 0.7251(5) 0.073(3) Uani 1 1 d . . .
O2 O 0.2254(6) 0.2183(5) 0.5623(4) 0.070(3) Uani 1 1 d . . .
O3 O -0.2286(7) 0.1442(9) 0.6604(8) 0.165(6) Uani 1 1 d . . .
O4 O -0.0238(8) 0.0753(7) 0.7924(6) 0.112(4) Uani 1 1 d . . .
O5 O 0.2798(6) 0.1790(6) 0.8272(5) 0.072(3) Uani 1 1 d . . .
O6 O 0.3325(7) 0.2798(6) 0.9921(6) 0.077(4) Uani 1 1 d . . .
O7 O -0.1504(9) 0.3076(14) 0.8822(16) 0.395(19) Uani 1 1 d . . .
O8 O 0.0697(10) 0.4711(14) 0.851(2) 0.47(2) Uani 1 1 d . . .
N1 N 0.1884(9) 0.4393(7) 0.6810(7) 0.071(4) Uani 1 1 d . . .
N2 N 0.1326(7) 0.3315(9) 0.5454(7) 0.075(4) Uani 1 1 d . . .
N3 N 0.1008(8) 0.2670(7) 0.6603(6) 0.057(3) Uani 1 1 d . . .
N4 N -0.1933(12) 0.1134(9) 0.7021(8) 0.108(5) Uani 1 1 d . . .
N5 N -0.0961(10) 0.0809(8) 0.7620(8) 0.084(4) Uani 1 1 d . . .
N6 N 0.1666(8) 0.0675(8) 0.8701(10) 0.078(4) Uani 1 1 d . . .
N7 N 0.1969(8) 0.1626(11) 1.0139(9) 0.080(4) Uani 1 1 d . . .
N8 N 0.1558(8) 0.2442(7) 0.9167(6) 0.062(3) Uani 1 1 d . . .
N9 N -0.1057(11) 0.3695(11) 0.8739(9) 0.133(6) Uani 1 1 d . . .
N10 N -0.0038(10) 0.4400(9) 0.8532(11) 0.164(8) Uani 1 1 d . . .
C1 C 0.3146(11) 0.4034(10) 0.7869(8) 0.067(5) Uani 1 1 d . . .
C2 C 0.3763(10) 0.3967(11) 0.8402(9) 0.100(6) Uani 1 1 d . . .
H20 H 0.3947 0.3487 0.8300 0.119 Uiso 1 1 calc R . .
C3 C 0.4085(16) 0.4614(15) 0.9068(11) 0.130(10) Uani 1 1 d . . .
H30 H 0.4502 0.4567 0.9414 0.156 Uiso 1 1 calc R . .
C4 C 0.3843(17) 0.5293(17) 0.9250(13) 0.129(10) Uani 1 1 d . . .
H40 H 0.4084 0.5719 0.9715 0.154 Uiso 1 1 calc R . .
C5 C 0.3231(13) 0.5381(11) 0.8752(12) 0.112(6) Uani 1 1 d . . .
H50 H 0.3050 0.5866 0.8888 0.134 Uiso 1 1 calc R . .
C6 C 0.2859(11) 0.4729(11) 0.8015(9) 0.073(5) Uani 1 1 d . . .
C7 C 0.2203(10) 0.4888(10) 0.7496(11) 0.088(5) Uani 1 1 d . . .
H70 H 0.2021 0.5373 0.7687 0.105 Uiso 1 1 calc R . .
C8 C 0.1236(9) 0.4573(9) 0.6369(10) 0.089(5) Uani 1 1 d . . .
H80 H 0.1372 0.5147 0.6483 0.106 Uiso 1 1 calc R . .
H81 H 0.0654 0.4434 0.6504 0.106 Uiso 1 1 calc R . .
C9 C 0.1230(9) 0.4111(10) 0.5535(9) 0.082(5) Uani 1 1 d . . .
H91 H 0.0677 0.4079 0.5244 0.098 Uiso 1 1 calc R . .
H90 H 0.1717 0.4369 0.5353 0.098 Uiso 1 1 calc R . .
C10 C 0.0878(9) 0.2680(10) 0.4893(8) 0.068(4) Uani 1 1 d . . .
H100 H 0.0489 0.2755 0.4547 0.082 Uiso 1 1 calc R . .
C11 C 0.0925(11) 0.1891(12) 0.4759(9) 0.070(4) Uiso 1 1 d . . .
C12 C 0.0243(14) 0.1246(14) 0.4231(10) 0.119(8) Uani 1 1 d . . .
H120 H -0.0193 0.1359 0.3955 0.142 Uiso 1 1 calc R . .
C13 C 0.0225(14) 0.0478(18) 0.4128(11) 0.140(9) Uani 1 1 d . . .
H130 H -0.0229 0.0080 0.3773 0.169 Uiso 1 1 calc R . .
C14 C 0.0824(14) 0.0232(11) 0.4505(10) 0.103(6) Uani 1 1 d . . .
H140 H 0.0772 -0.0305 0.4432 0.123 Uiso 1 1 calc R . .
C15 C 0.1513(10) 0.0846(12) 0.5005(8) 0.074(4) Uani 1 1 d . . .
H150 H 0.1958 0.0715 0.5255 0.088 Uiso 1 1 calc R . .
C16 C 0.1552(12) 0.1654(11) 0.5140(9) 0.078(5) Uani 1 1 d . . .
C17 C 0.1156(9) 0.2156(10) 0.6930(7) 0.068(5) Uani 1 1 d . . .
H170 H 0.1738 0.2110 0.7017 0.082 Uiso 1 1 calc R . .
C18 C 0.0510(11) 0.1701(8) 0.7139(7) 0.065(4) Uani 1 1 d . . .
H180 H 0.0665 0.1361 0.7361 0.078 Uiso 1 1 calc R . .
C19 C -0.0378(11) 0.1733(9) 0.7030(8) 0.066(4) Uani 1 1 d . . .
C20 C -0.0515(10) 0.2265(11) 0.6672(8) 0.089(5) Uani 1 1 d . . .
H200 H -0.1090 0.2309 0.6554 0.107 Uiso 1 1 calc R . .
C21 C 0.0194(13) 0.2727(9) 0.6492(8) 0.079(5) Uani 1 1 d . . .
H210 H 0.0074 0.3088 0.6283 0.095 Uiso 1 1 calc R . .
C22 C -0.1065(13) 0.1273(10) 0.7231(9) 0.074(5) Uani 1 1 d . . .
C23 C -0.1827(14) 0.0383(13) 0.7742(13) 0.118(6) Uani 1 1 d . . .
C24 C -0.1915(12) 0.0875(17) 0.8582(11) 0.266(17) Uani 1 1 d . . .
H240 H -0.1939 0.1416 0.8647 0.398 Uiso 1 1 calc R . .
H241 H -0.1413 0.0889 0.8913 0.398 Uiso 1 1 calc R . .
H242 H -0.2449 0.0628 0.8710 0.398 Uiso 1 1 calc R . .
C25 C -0.1830(11) -0.0494(13) 0.7516(19) 0.291(19) Uani 1 1 d . . .
H252 H -0.1383 -0.0550 0.7854 0.437 Uiso 1 1 calc R . .
H250 H -0.1708 -0.0719 0.6999 0.437 Uiso 1 1 calc R . .
H251 H -0.2401 -0.0775 0.7552 0.437 Uiso 1 1 calc R . .
C26 C -0.2537(14) 0.0555(13) 0.7253(13) 0.107(6) Uani 1 1 d . . .
C27 C -0.3263(15) 0.0885(13) 0.7536(11) 0.191(10) Uani 1 1 d . . .
H270 H -0.3623 0.0923 0.7128 0.287 Uiso 1 1 calc R . .
H272 H -0.3047 0.1413 0.7934 0.287 Uiso 1 1 calc R . .
H271 H -0.3611 0.0543 0.7739 0.287 Uiso 1 1 calc R . .
C28 C -0.2913(15) -0.0213(14) 0.6557(12) 0.239(15) Uani 1 1 d . . .
H282 H -0.2439 -0.0459 0.6351 0.359 Uiso 1 1 calc R . .
H281 H -0.3222 -0.0090 0.6177 0.359 Uiso 1 1 calc R . .
H280 H -0.3317 -0.0577 0.6700 0.359 Uiso 1 1 calc R . .
C29 C 0.4437(9) 0.3486(11) 0.6112(8) 0.071(5) Uani 1 1 d . . .
C30 C 0.5211(14) 0.3769(13) 0.5909(11) 0.141(8) Uani 1 1 d . . .
H300 H 0.5256 0.4176 0.5726 0.170 Uiso 1 1 calc R . .
C31 C 0.5905(17) 0.3454(17) 0.5977(16) 0.168(11) Uani 1 1 d . . .
H310 H 0.6408 0.3622 0.5788 0.202 Uiso 1 1 calc R . .
C32 C 0.5946(14) 0.2934(19) 0.6281(12) 0.153(10) Uani 1 1 d . . .
H320 H 0.6472 0.2783 0.6364 0.183 Uiso 1 1 calc R . .
C33 C 0.5135(18) 0.2609(14) 0.6479(10) 0.163(9) Uani 1 1 d . . .
H330 H 0.5113 0.2220 0.6684 0.196 Uiso 1 1 calc R . .
C34 C 0.4382(12) 0.2880(13) 0.6364(9) 0.123(7) Uani 1 1 d . . .
H340 H 0.3840 0.2647 0.6458 0.147 Uiso 1 1 calc R . .
C35 C 0.3791(10) 0.4960(9) 0.6457(9) 0.073(4) Uani 1 1 d . . .
C36 C 0.4371(9) 0.5302(12) 0.7125(9) 0.089(6) Uani 1 1 d . . .
H360 H 0.4663 0.4977 0.7281 0.107 Uiso 1 1 calc R . .
C37 C 0.4538(11) 0.6141(12) 0.7586(10) 0.108(6) Uani 1 1 d . . .
H370 H 0.4935 0.6376 0.8040 0.130 Uiso 1 1 calc R . .
C38 C 0.4086(16) 0.6584(11) 0.7327(15) 0.141(8) Uani 1 1 d . . .
H380 H 0.4170 0.7132 0.7627 0.169 Uiso 1 1 calc R . .
C39 C 0.3521(12) 0.6273(15) 0.6660(14) 0.151(10) Uani 1 1 d . . .
H390 H 0.3247 0.6601 0.6493 0.181 Uiso 1 1 calc R . .
C40 C 0.3372(11) 0.5466(14) 0.6245(11) 0.118(7) Uani 1 1 d . . .
H400 H 0.2968 0.5243 0.5796 0.141 Uiso 1 1 calc R . .
C41 C 0.3390(10) 0.3669(13) 0.4941(8) 0.087(6) Uani 1 1 d . . .
C42 C 0.3787(12) 0.4202(11) 0.4644(12) 0.142(7) Uani 1 1 d . . .
H420 H 0.4062 0.4724 0.4980 0.170 Uiso 1 1 calc R . .
C43 C 0.3795(16) 0.3978(17) 0.3817(14) 0.186(11) Uani 1 1 d . . .
H430 H 0.4111 0.4337 0.3637 0.223 Uiso 1 1 calc R . .
C44 C 0.3339(15) 0.3248(14) 0.3328(11) 0.130(8) Uani 1 1 d . . .
H440 H 0.3295 0.3094 0.2800 0.156 Uiso 1 1 calc R . .
C45 C 0.2958(12) 0.2762(12) 0.3630(12) 0.114(7) Uani 1 1 d . . .
H450 H 0.2663 0.2246 0.3293 0.136 Uiso 1 1 calc R . .
C46 C 0.2955(11) 0.2945(10) 0.4399(11) 0.095(6) Uani 1 1 d . . .
H460 H 0.2644 0.2561 0.4553 0.114 Uiso 1 1 calc R . .
C47 C 0.2720(13) 0.1167(11) 0.7619(11) 0.079(5) Uani 1 1 d . . .
C48 C 0.3197(11) 0.1280(12) 0.7047(13) 0.099(6) Uani 1 1 d . . .
H480 H 0.3558 0.1780 0.7141 0.119 Uiso 1 1 calc R . .
C49 C 0.3129(14) 0.0658(19) 0.6361(13) 0.119(7) Uani 1 1 d . . .
H490 H 0.3438 0.0731 0.5981 0.143 Uiso 1 1 calc R . .
C50 C 0.2584(17) -0.0104(15) 0.6226(13) 0.117(7) Uani 1 1 d . . .
H500 H 0.2566 -0.0529 0.5760 0.140 Uiso 1 1 calc R . .
C51 C 0.2071(14) -0.0249(14) 0.6757(16) 0.123(8) Uani 1 1 d . . .
H510 H 0.1686 -0.0742 0.6649 0.148 Uiso 1 1 calc R . .
C52 C 0.2176(12) 0.0387(14) 0.7445(13) 0.080(5) Uani 1 1 d . . .
C53 C 0.1639(13) 0.0211(10) 0.7982(15) 0.094(7) Uani 1 1 d . . .
H530 H 0.1235 -0.0284 0.7795 0.113 Uiso 1 1 calc R . .
C54 C 0.1036(10) 0.0437(10) 0.9197(11) 0.103(6) Uani 1 1 d . . .
H540 H 0.0493 0.0618 0.9154 0.124 Uiso 1 1 calc R . .
H541 H 0.0888 -0.0145 0.9030 0.124 Uiso 1 1 calc R . .
C55 C 0.1477(11) 0.0814(11) 0.9998(11) 0.104(6) Uani 1 1 d . . .
H551 H 0.1038 0.0840 1.0343 0.125 Uiso 1 1 calc R . .
H550 H 0.1878 0.0498 1.0085 0.125 Uiso 1 1 calc R . .
C56 C 0.2008(10) 0.2204(14) 1.0757(12) 0.075(5) Uani 1 1 d . . .
H560 H 0.1659 0.2103 1.1105 0.090 Uiso 1 1 calc R . .
C57 C 0.2532(14) 0.3013(13) 1.0997(11) 0.080(6) Uani 1 1 d . . .
C58 C 0.2454(11) 0.3556(15) 1.1725(14) 0.096(6) Uani 1 1 d . . .
H580 H 0.2018 0.3383 1.1977 0.115 Uiso 1 1 calc R . .
C59 C 0.2959(16) 0.4313(16) 1.2097(10) 0.110(8) Uani 1 1 d . . .
H590 H 0.2904 0.4634 1.2596 0.132 Uiso 1 1 calc R . .
C60 C 0.3556(14) 0.4582(9) 1.1697(13) 0.098(6) Uani 1 1 d . . .
H600 H 0.3880 0.5113 1.1910 0.117 Uiso 1 1 calc R . .
C61 C 0.3684(11) 0.4054(13) 1.0957(11) 0.087(5) Uani 1 1 d . . .
H610 H 0.4122 0.4249 1.0720 0.104 Uiso 1 1 calc R . .
C62 C 0.3170(11) 0.3227(13) 1.0548(12) 0.074(5) Uani 1 1 d . . .
C63 C 0.1817(9) 0.2988(8) 0.8892(7) 0.061(4) Uani 1 1 d . . .
H630 H 0.2391 0.3053 0.8770 0.073 Uiso 1 1 calc R . .
C64 C 0.1305(10) 0.3459(8) 0.8775(7) 0.060(4) Uani 1 1 d . . .
H640 H 0.1533 0.3864 0.8612 0.072 Uiso 1 1 calc R . .
C65 C 0.0412(10) 0.3330(9) 0.8903(6) 0.056(4) Uani 1 1 d . . .
C66 C 0.0103(9) 0.2737(8) 0.9176(8) 0.073(4) Uani 1 1 d . . .
H660 H -0.0480 0.2621 0.9264 0.088 Uiso 1 1 calc R . .
C67 C 0.0722(11) 0.2340(8) 0.9303(7) 0.070(4) Uani 1 1 d . . .
H670 H 0.0541 0.1959 0.9507 0.084 Uiso 1 1 calc R . .
C68 C -0.0206(11) 0.3798(11) 0.8721(7) 0.063(4) Uani 1 1 d . . .
C69 C -0.1506(13) 0.4283(11) 0.8592(9) 0.083(5) Uani 1 1 d . . .
C70 C -0.1968(12) 0.4654(12) 0.9260(10) 0.184(10) Uani 1 1 d . . .
H701 H -0.2437 0.4250 0.9288 0.277 Uiso 1 1 calc R . .
H700 H -0.2212 0.5075 0.9197 0.277 Uiso 1 1 calc R . .
H702 H -0.1552 0.4878 0.9723 0.277 Uiso 1 1 calc R . .
C71 C -0.2213(11) 0.3755(9) 0.7891(10) 0.150(8) Uani 1 1 d . . .
H712 H -0.1927 0.3503 0.7459 0.225 Uiso 1 1 calc R . .
H711 H -0.2566 0.4085 0.7775 0.225 Uiso 1 1 calc R . .
H710 H -0.2588 0.3346 0.8003 0.225 Uiso 1 1 calc R . .
C72 C -0.0748(11) 0.4780(12) 0.8419(10) 0.083(5) Uani 1 1 d . . .
C73 C -0.0512(14) 0.5668(12) 0.8991(10) 0.180(10) Uani 1 1 d . . .
H730 H -0.0477 0.5691 0.9504 0.270 Uiso 1 1 calc R . .
H731 H -0.0962 0.5935 0.8906 0.270 Uiso 1 1 calc R . .
H732 H 0.0050 0.5930 0.8918 0.270 Uiso 1 1 calc R . .
C74 C -0.0768(12) 0.4790(12) 0.7669(9) 0.169(9) Uani 1 1 d . . .
H741 H -0.0236 0.5140 0.7650 0.253 Uiso 1 1 calc R . .
H740 H -0.1274 0.4982 0.7557 0.253 Uiso 1 1 calc R . .
H742 H -0.0806 0.4254 0.7297 0.253 Uiso 1 1 calc R . .
C75 C 0.3834(9) 0.0968(12) 1.0256(9) 0.070(4) Uani 1 1 d . . .
C76 C 0.3896(8) 0.1666(11) 1.0922(12) 0.089(5) Uani 1 1 d . . .
H760 H 0.3841 0.2146 1.0882 0.107 Uiso 1 1 calc R . .
C77 C 0.4041(9) 0.1644(11) 1.1646(10) 0.092(5) Uani 1 1 d . . .
H770 H 0.4059 0.2099 1.2087 0.110 Uiso 1 1 calc R . .
C78 C 0.4157(9) 0.0929(14) 1.1693(11) 0.080(5) Uani 1 1 d . . .
H780 H 0.4277 0.0909 1.2169 0.096 Uiso 1 1 calc R . .
C79 C 0.4097(9) 0.0274(10) 1.1056(11) 0.075(5) Uani 1 1 d . . .
H790 H 0.4155 -0.0206 1.1092 0.090 Uiso 1 1 calc R . .
C80 C 0.3951(9) 0.0294(9) 1.0348(10) 0.080(5) Uani 1 1 d . . .
H800 H 0.3932 -0.0170 0.9916 0.096 Uiso 1 1 calc R . .
C81 C 0.4769(9) 0.1763(8) 0.9431(9) 0.062(4) Uani 1 1 d . . .
C82 C 0.4870(10) 0.2218(9) 0.9009(9) 0.083(5) Uani 1 1 d . . .
H820 H 0.4376 0.2250 0.8727 0.100 Uiso 1 1 calc R . .
C83 C 0.5734(14) 0.2649(9) 0.8998(10) 0.102(6) Uani 1 1 d . . .
H830 H 0.5815 0.2938 0.8689 0.123 Uiso 1 1 calc R . .
C84 C 0.6434(12) 0.2625(13) 0.9452(13) 0.130(9) Uani 1 1 d . . .
H840 H 0.6998 0.2921 0.9474 0.156 Uiso 1 1 calc R . .
C85 C 0.6313(17) 0.2177(14) 0.9863(12) 0.126(9) Uani 1 1 d . . .
H850 H 0.6801 0.2159 1.0162 0.152 Uiso 1 1 calc R . .
C86 C 0.5518(13) 0.1753(10) 0.9863(10) 0.095(6) Uani 1 1 d . . .
H860 H 0.5465 0.1446 1.0157 0.115 Uiso 1 1 calc R . .
C87 C 0.3659(11) 0.0187(10) 0.8610(9) 0.069(4) Uani 1 1 d . . .
C88 C 0.3073(10) -0.0506(13) 0.8562(10) 0.088(5) Uani 1 1 d . . .
H880 H 0.2728 -0.0491 0.8948 0.105 Uiso 1 1 calc R . .
C89 C 0.3010(12) -0.1217(11) 0.7932(16) 0.106(7) Uani 1 1 d . . .
H890 H 0.2636 -0.1687 0.7908 0.127 Uiso 1 1 calc R . .
C90 C 0.3486(18) -0.1244(17) 0.7345(12) 0.129(9) Uani 1 1 d . . .
H900 H 0.3404 -0.1722 0.6913 0.155 Uiso 1 1 calc R . .
C91 C 0.4093(14) -0.0559(17) 0.7388(12) 0.105(6) Uani 1 1 d . . .
H910 H 0.4447 -0.0575 0.7009 0.127 Uiso 1 1 calc R . .
C92 C 0.4139(11) 0.0131(12) 0.8013(13) 0.086(5) Uani 1 1 d . . .
H920 H 0.4521 0.0598 0.8040 0.103 Uiso 1 1 calc R . .
Cl1 Cl 0.9153(9) 0.1789(6) 0.0798(6) 0.192(4) Uani 1 1 d . . .
O9 O 0.938(3) 0.2402(12) 0.0700(18) 0.53(3) Uani 1 1 d . . .
O10 O 0.9566(15) 0.1274(16) 0.0310(13) 0.271(11) Uani 1 1 d . . .
O11 O 0.918(2) 0.1688(13) 0.1454(12) 0.346(17) Uani 1 1 d . . .
O12 O 0.833(2) 0.155(3) 0.067(2) 0.49(3) Uani 1 1 d . . .
Cl2 Cl 0.8485(12) 0.3532(9) 0.5084(9) 0.495(8) Uiso 1 1 d D . .
O13 O 0.8324(13) 0.4267(9) 0.5518(10) 0.310(10) Uiso 1 1 d D . .
O14 O 0.852(4) 0.3547(18) 0.4309(15) 0.90(5) Uiso 1 1 d D . .
O15 O 0.926(3) 0.348(2) 0.558(4) 1.48(13) Uiso 1 1 d D . .
O16 O 0.7901 0.2813 0.4943 0.65(3) Uiso 1 1 d D . .
O17 O -0.081(3) 0.246(2) 0.327(2) 0.59(2) Uiso 1 1 d . . .
O18 O 0.076(3) 0.229(3) 0.246(2) 0.63(2) Uiso 1 1 d . . .
O19 O 0.134(3) 0.656(3) 0.756(2) 0.61(2) Uiso 1 1 d . . .
O20 O 0.165(4) 0.668(4) 0.896(3) 0.77(3) Uiso 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 O2 91.4(5) . . ?
N2 Ru1 N1 80.2(6) . . ?
O2 Ru1 N1 171.6(5) . . ?
N2 Ru1 O1 169.7(4) . . ?
O2 Ru1 O1 96.2(4) . . ?
N1 Ru1 O1 92.1(5) . . ?
N2 Ru1 N3 88.4(5) . . ?
O2 Ru1 N3 84.6(4) . . ?
N1 Ru1 N3 94.5(4) . . ?
O1 Ru1 N3 85.3(4) . . ?
N2 Ru1 P1 96.4(3) . . ?
O2 Ru1 P1 90.9(3) . . ?
N1 Ru1 P1 90.6(3) . . ?
O1 Ru1 P1 90.5(3) . . ?
N3 Ru1 P1 173.5(4) . . ?
N7 Ru2 O6 94.0(6) . . ?
N7 Ru2 N6 81.5(7) . . ?
O6 Ru2 N6 175.1(6) . . ?
N7 Ru2 O5 168.5(5) . . ?
O6 Ru2 O5 94.9(4) . . ?
N6 Ru2 O5 89.9(6) . . ?
N7 Ru2 N8 89.3(5) . . ?
O6 Ru2 N8 86.9(4) . . ?
N6 Ru2 N8 94.9(5) . . ?
O5 Ru2 N8 83.9(4) . . ?
N7 Ru2 P2 96.0(4) . . ?
O6 Ru2 P2 86.3(3) . . ?
N6 Ru2 P2 92.3(3) . . ?
O5 Ru2 P2 91.9(3) . . ?
N8 Ru2 P2 171.7(4) . . ?
C41 P1 C35 106.0(9) . . ?
C41 P1 C29 102.0(7) . . ?
C35 P1 C29 105.1(8) . . ?
C41 P1 Ru1 113.5(5) . . ?
C35 P1 Ru1 113.4(4) . . ?
C29 P1 Ru1 115.7(7) . . ?
C81 P2 C87 104.1(8) . . ?
C81 P2 C75 101.7(7) . . ?
C87 P2 C75 105.0(9) . . ?
C81 P2 Ru2 113.9(5) . . ?
C87 P2 Ru2 115.4(4) . . ?
C75 P2 Ru2 115.1(5) . . ?
C1 O1 Ru1 125.2(10) . . ?
C16 O2 Ru1 119.5(10) . . ?
C47 O5 Ru2 126.3(11) . . ?
C62 O6 Ru2 121.4(12) . . ?
C7 N1 C8 120.3(14) . . ?
C7 N1 Ru1 125.9(12) . . ?
C8 N1 Ru1 113.7(9) . . ?
C10 N2 C9 121.1(13) . . ?
C10 N2 Ru1 123.9(11) . . ?
C9 N2 Ru1 115.0(9) . . ?
C21 N3 C17 116.7(13) . . ?
C21 N3 Ru1 125.8(13) . . ?
C17 N3 Ru1 117.5(10) . . ?
O3 N4 C22 123.9(16) . . ?
O3 N4 C26 117.7(17) . . ?
C22 N4 C26 118.4(16) . . ?
O4 N5 C22 127.1(15) . . ?
O4 N5 C23 119.6(17) . . ?
C22 N5 C23 113.0(16) . . ?
C53 N6 C54 121.7(17) . . ?
C53 N6 Ru2 125.6(13) . . ?
C54 N6 Ru2 112.7(11) . . ?
C56 N7 C55 121.7(16) . . ?
C56 N7 Ru2 122.6(14) . . ?
C55 N7 Ru2 115.7(11) . . ?
C63 N8 C67 116.6(12) . . ?
C63 N8 Ru2 116.3(10) . . ?
C67 N8 Ru2 127.0(10) . . ?
O7 N9 C68 121.6(17) . . ?
O7 N9 C69 121.0(16) . . ?
C68 N9 C69 117.1(15) . . ?
O8 N10 C68 122.3(16) . . ?
O8 N10 C72 117.8(16) . . ?
C68 N10 C72 119.5(16) . . ?
O1 C1 C6 123.3(16) . . ?
O1 C1 C2 115.2(17) . . ?
C6 C1 C2 121.3(14) . . ?
C3 C2 C1 118.8(18) . . ?
C4 C3 C2 124(3) . . ?
C3 C4 C5 120(3) . . ?
C4 C5 C6 121(2) . . ?
C1 C6 C5 115.5(16) . . ?
C1 C6 C7 127.0(14) . . ?
C5 C6 C7 117.5(19) . . ?
N1 C7 C6 123.8(16) . . ?
N1 C8 C9 110.2(12) . . ?
N2 C9 C8 106.0(12) . . ?
N2 C10 C11 125.7(15) . . ?
C10 C11 C16 125.9(17) . . ?
C10 C11 C12 118.9(19) . . ?
C16 C11 C12 115.0(18) . . ?
C13 C12 C11 121(2) . . ?
C12 C13 C14 125(2) . . ?
C13 C14 C15 115.2(18) . . ?
C14 C15 C16 121.6(16) . . ?
O2 C16 C15 115.7(16) . . ?
O2 C16 C11 122.1(17) . . ?
C15 C16 C11 122.1(17) . . ?
N3 C17 C18 124.3(13) . . ?
C17 C18 C19 121.6(15) . . ?
C18 C19 C22 123.6(17) . . ?
C18 C19 C20 112.8(14) . . ?
C22 C19 C20 123.6(17) . . ?
C21 C20 C19 121.8(14) . . ?
N3 C21 C20 122.7(15) . . ?
N4 C22 N5 105.7(15) . . ?
N4 C22 C19 128.3(18) . . ?
N5 C22 C19 125.6(18) . . ?
C25 C23 N5 109.5(17) . . ?
C25 C23 C26 114.6(19) . . ?
N5 C23 C26 104.2(16) . . ?
C25 C23 C24 117(2) . . ?
N5 C23 C24 104.5(15) . . ?
C26 C23 C24 105.4(19) . . ?
C27 C26 N4 109.6(19) . . ?
C27 C26 C28 107.0(18) . . ?
N4 C26 C28 109.3(16) . . ?
C27 C26 C23 124.2(19) . . ?
N4 C26 C23 98.0(15) . . ?
C28 C26 C23 108(2) . . ?
C30 C29 C34 119.5(17) . . ?
C30 C29 P1 118.8(18) . . ?
C34 C29 P1 121.4(15) . . ?
C31 C30 C29 119(2) . . ?
C32 C31 C30 126(3) . . ?
C31 C32 C33 116(2) . . ?
C34 C33 C32 119(2) . . ?
C29 C34 C33 119.8(19) . . ?
C36 C35 C40 117.2(16) . . ?
C36 C35 P1 121.0(15) . . ?
C40 C35 P1 121.1(15) . . ?
C35 C36 C37 121.7(16) . . ?
C38 C37 C36 116.3(17) . . ?
C39 C38 C37 124(2) . . ?
C38 C39 C40 118(2) . . ?
C39 C40 C35 123.2(17) . . ?
C46 C41 C42 113.7(14) . . ?
C46 C41 P1 121.1(14) . . ?
C42 C41 P1 125.2(17) . . ?
C41 C42 C43 122.7(16) . . ?
C44 C43 C42 118.7(19) . . ?
C45 C44 C43 117(2) . . ?
C44 C45 C46 125.9(19) . . ?
C41 C46 C45 122.0(15) . . ?
O5 C47 C48 117.8(19) . . ?
O5 C47 C52 124(2) . . ?
C48 C47 C52 117.7(17) . . ?
C49 C48 C47 119.9(19) . . ?
C48 C49 C50 120(2) . . ?
C51 C50 C49 123(2) . . ?
C52 C51 C50 115(2) . . ?
C51 C52 C47 124(2) . . ?
C51 C52 C53 113(2) . . ?
C47 C52 C53 122(2) . . ?
N6 C53 C52 126.7(18) . . ?
C55 C54 N6 108.5(14) . . ?
N7 C55 C54 108.1(13) . . ?
N7 C56 C57 127.3(19) . . ?
C58 C57 C56 116(2) . . ?
C58 C57 C62 122(2) . . ?
C56 C57 C62 121.8(17) . . ?
C59 C58 C57 126(2) . . ?
C58 C59 C60 116.5(19) . . ?
C59 C60 C61 120.7(18) . . ?
C60 C61 C62 124.1(17) . . ?
O6 C62 C57 127.9(18) . . ?
O6 C62 C61 121.0(18) . . ?
C57 C62 C61 111.1(18) . . ?
N8 C63 C64 123.9(13) . . ?
C63 C64 C65 118.9(13) . . ?
C66 C65 C64 118.8(13) . . ?
C66 C65 C68 120.4(14) . . ?
C64 C65 C68 120.8(14) . . ?
C67 C66 C65 114.9(13) . . ?
N8 C67 C66 126.8(13) . . ?
N10 C68 N9 102.7(16) . . ?
N10 C68 C65 129.6(15) . . ?
N9 C68 C65 127.7(16) . . ?
N9 C69 C72 100.0(14) . . ?
N9 C69 C70 108.5(13) . . ?
C72 C69 C70 120.5(17) . . ?
N9 C69 C71 103.7(14) . . ?
C72 C69 C71 113.9(14) . . ?
C70 C69 C71 108.5(15) . . ?
C74 C72 N10 107.9(16) . . ?
C74 C72 C69 119.6(15) . . ?
N10 C72 C69 100.6(14) . . ?
C74 C72 C73 106.5(15) . . ?
N10 C72 C73 108.5(14) . . ?
C69 C72 C73 113.2(16) . . ?
C80 C75 C76 117.4(15) . . ?
C80 C75 P2 129.9(16) . . ?
C76 C75 P2 112.5(14) . . ?
C77 C76 C75 120.3(16) . . ?
C78 C77 C76 118.8(17) . . ?
C79 C78 C77 119.9(16) . . ?
C78 C79 C80 121.2(15) . . ?
C75 C80 C79 122.2(15) . . ?
C82 C81 C86 118.1(14) . . ?
C82 C81 P2 120.3(13) . . ?
C86 C81 P2 121.6(14) . . ?
C81 C82 C83 120.1(15) . . ?
C84 C83 C82 118.3(17) . . ?
C85 C84 C83 120(2) . . ?
C84 C85 C86 122(2) . . ?
C85 C86 C81 120.9(17) . . ?
C92 C87 C88 117.9(15) . . ?
C92 C87 P2 121.6(18) . . ?
C88 C87 P2 120.2(16) . . ?
C89 C88 C87 119.0(17) . . ?
C90 C89 C88 121(2) . . ?
C89 C90 C91 121(2) . . ?
C92 C91 C90 117(2) . . ?
C91 C92 C87 124.4(19) . . ?
O9 Cl1 O12 111(3) . . ?
O9 Cl1 O11 128(2) . . ?
O12 Cl1 O11 90.9(19) . . ?
O9 Cl1 O10 103.8(17) . . ?
O12 Cl1 O10 113(3) . . ?
O11 Cl1 O10 109.4(19) . . ?
O13 Cl2 O16 122.9(17) . . ?
O13 Cl2 O14 104.0(16) . . ?
O16 Cl2 O14 103.8(16) . . ?
O13 Cl2 O15 102.5(18) . . ?
O16 Cl2 O15 100.8(17) . . ?
O14 Cl2 O15 125(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.964(11) . ?
Ru1 O2 1.994(9) . ?
Ru1 N1 2.016(12) . ?
Ru1 O1 2.024(8) . ?
Ru1 N3 2.163(11) . ?
Ru1 P1 2.358(4) . ?
Ru2 N7 1.960(12) . ?
Ru2 O6 1.992(10) . ?
Ru2 N6 2.008(13) . ?
Ru2 O5 2.012(9) . ?
Ru2 N8 2.150(10) . ?
Ru2 P2 2.348(4) . ?
P1 C41 1.804(13) . ?
P1 C35 1.828(16) . ?
P1 C29 1.840(14) . ?
P2 C81 1.816(14) . ?
P2 C87 1.818(15) . ?
P2 C75 1.817(14) . ?
O1 C1 1.336(13) . ?
O2 C16 1.338(16) . ?
O3 N4 1.281(14) . ?
O4 N5 1.267(14) . ?
O5 C47 1.314(15) . ?
O6 C62 1.225(19) . ?
O7 N9 1.287(17) . ?
O8 N10 1.188(15) . ?
N1 C7 1.279(16) . ?
N1 C8 1.431(15) . ?
N2 C10 1.286(13) . ?
N2 C9 1.447(15) . ?
N3 C21 1.294(15) . ?
N3 C17 1.355(14) . ?
N4 C22 1.328(17) . ?
N4 C26 1.498(18) . ?
N5 C22 1.344(17) . ?
N5 C23 1.502(18) . ?
N6 C53 1.305(18) . ?
N6 C54 1.519(16) . ?
N7 C56 1.242(16) . ?
N7 C55 1.461(17) . ?
N8 C63 1.308(13) . ?
N8 C67 1.330(14) . ?
N9 C68 1.302(16) . ?
N9 C69 1.485(17) . ?
N10 C68 1.275(16) . ?
N10 C72 1.451(17) . ?
C1 C6 1.362(18) . ?
C1 C2 1.405(18) . ?
C2 C3 1.355(19) . ?
C3 C4 1.29(3) . ?
C4 C5 1.37(2) . ?
C5 C6 1.454(19) . ?
C6 C7 1.512(19) . ?
C8 C9 1.490(15) . ?
C10 C11 1.389(17) . ?
C11 C16 1.400(18) . ?
C11 C12 1.428(19) . ?
C12 C13 1.34(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.394(17) . ?
C15 C16 1.395(17) . ?
C17 C18 1.362(16) . ?
C18 C19 1.393(16) . ?
C19 C22 1.400(18) . ?
C19 C20 1.422(17) . ?
C20 C21 1.404(17) . ?
C23 C25 1.50(2) . ?
C23 C26 1.55(2) . ?
C23 C24 1.54(2) . ?
C26 C27 1.41(2) . ?
C26 C28 1.51(2) . ?
C29 C30 1.356(19) . ?
C29 C34 1.360(19) . ?
C30 C31 1.33(2) . ?
C31 C32 1.30(3) . ?
C32 C33 1.43(2) . ?
C33 C34 1.38(2) . ?
C35 C36 1.366(15) . ?
C35 C40 1.385(18) . ?
C36 C37 1.421(18) . ?
C37 C38 1.36(2) . ?
C38 C39 1.35(2) . ?
C39 C40 1.36(2) . ?
C41 C46 1.356(17) . ?
C41 C42 1.37(2) . ?
C42 C43 1.47(2) . ?
C43 C44 1.34(2) . ?
C44 C45 1.309(19) . ?
C45 C46 1.375(17) . ?
C47 C48 1.41(2) . ?
C47 C52 1.43(2) . ?
C48 C49 1.35(2) . ?
C49 C50 1.42(2) . ?
C50 C51 1.40(2) . ?
C51 C52 1.36(2) . ?
C52 C53 1.45(2) . ?
C54 C55 1.473(16) . ?
C56 C57 1.44(2) . ?
C57 C58 1.40(2) . ?
C57 C62 1.44(2) . ?
C58 C59 1.36(2) . ?
C59 C60 1.37(2) . ?
C60 C61 1.429(18) . ?
C61 C62 1.46(2) . ?
C63 C64 1.342(14) . ?
C64 C65 1.413(15) . ?
C65 C66 1.398(16) . ?
C65 C68 1.501(17) . ?
C66 C67 1.366(15) . ?
C69 C72 1.487(19) . ?
C69 C70 1.494(18) . ?
C69 C71 1.540(17) . ?
C72 C74 1.432(17) . ?
C72 C73 1.539(19) . ?
C75 C80 1.354(16) . ?
C75 C76 1.406(17) . ?
C76 C77 1.398(16) . ?
C77 C78 1.391(17) . ?
C78 C79 1.332(16) . ?
C79 C80 1.367(15) . ?
C81 C82 1.357(16) . ?
C81 C86 1.385(16) . ?
C82 C83 1.432(18) . ?
C83 C84 1.36(2) . ?
C84 C85 1.33(2) . ?
C85 C86 1.33(2) . ?
C87 C92 1.380(17) . ?
C87 C88 1.389(17) . ?
C88 C89 1.383(19) . ?
C89 C90 1.37(2) . ?
C90 C91 1.40(2) . ?
C91 C92 1.359(18) . ?
Cl1 O9 1.202(17) . ?
Cl1 O12 1.24(3) . ?
Cl1 O11 1.330(19) . ?
Cl1 O10 1.34(2) . ?
Cl2 O13 1.369(15) . ?
Cl2 O16 1.380(15) . ?
Cl2 O14 1.490(18) . ?
Cl2 O15 1.52(2) . ?
