#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011055.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_2011055
loop_
_publ_author_name
'Venegas-Yazigi, Diego'
'Mirza, Hameed'
'Lever, A. B. P.'
'Lough, Alan J.'
'Costamagna, Juan'
'Latorre, Ramón'
_publ_section_title
;(Acetonitrile-N)(o-benzoquinone
 diimine-N,N')chloro-trans-bis(triphenylphosphine-P)ruthenium(II)
 hexafluorophosphate 0.25-hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e247
_journal_page_last               e248
_journal_paper_doi               10.1107/S0108270100006314
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru Cl (C2 H3 N) (C6 H6 N2) (C18 H15 P1)2]P F6, 0.25H2 O'
_chemical_formula_moiety         'C44 H39 Cl N3 P2 Ru 1+, P F6 1-, 0.25H2 O'
_chemical_formula_sum            'C44 H39.5 Cl F6 N3 O0.25 P3 Ru'
_chemical_formula_weight         957.72
_chemical_name_systematic
;
(Acetonitrile-N)(o-benzoquinone diimine-N,N')chloro-trans-
bis(triphenylphosphine-P)ruthenium(II) hexafluorophosphate 0.25-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2211(8)
_cell_length_b                   10.6752(4)
_cell_length_c                   35.1913(12)
_cell_measurement_reflns_used    36022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.41
_cell_volume                     8666.2(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .108
_diffrn_reflns_av_sigmaI/netI    .1869
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            36022
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    .596
_exptl_absorpt_correction_T_max  .977
_exptl_absorpt_correction_T_min  .906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very fine needle'
_exptl_crystal_F_000             3892
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .04
_refine_diff_density_max         .615
_refine_diff_density_min         -.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         15108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .875
_refine_ls_R_factor_all          .165
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0356P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                6785
_reflns_number_total             15108
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qb0209.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H39.50 Cl F6 N3 O0.25 P3 Ru'
_cod_database_code               2011055
_cod_database_fobs_code          2011055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1A .429267(19) .37680(4) .132695(13) .02780(14) Uani d . 1 . . Ru
Cl1A .47322(7) .51476(14) .18859(4) .0439(4) Uani d . 1 . . Cl
P1A .52261(6) .36450(14) .12180(4) .0302(4) Uani d . 1 . . P
P2A .34207(6) .38498(14) .15119(4) .0296(4) Uani d . 1 . . P
N1A .4510(2) .2194(4) .16715(14) .0314(12) Uani d . 1 . . N
N2A .40124(18) .5090(4) .09032(13) .0285(12) Uani d . 1 . . N
H2AA .4074 .5890 .0960 .034 Uiso calc R 1 . . H
N3A .39091(18) .2777(4) .08463(13) .0276(12) Uani d . 1 . . N
H3AA .3895 .1955 .0859 .033 Uiso calc R 1 . . H
C1A .4612(2) .1281(6) .18277(18) .0393(15) Uani d . 1 . . C
C2A .4756(3) .0075(6) .20420(18) .061(2) Uani d . 1 . . C
H2A1 .5063 -.0345 .1962 .091 Uiso calc R 1 . . H
H2A2 .4411 -.0458 .1976 .091 Uiso calc R 1 . . H
H2A3 .4891 .0230 .2330 .091 Uiso calc R 1 . . H
C3A .3734(2) .4718(5) .05392(18) .0315(15) Uani d . 1 . . C
C4A .3497(2) .5469(6) .01925(18) .0399(16) Uani d . 1 . . C
H4AA .3534 .6356 .0205 .048 Uiso calc R 1 . . H
C5A .3218(3) .4885(6) -.01554(19) .0481(18) Uani d . 1 . . C
H5AA .3054 .5379 -.0387 .058 Uiso calc R 1 . . H
C6A .3163(3) .3568(6) -.01853(18) .0424(16) Uani d . 1 . . C
H6AA .2962 .3204 -.0436 .051 Uiso calc R 1 . . H
C7A .3387(2) .2816(5) .01320(18) .0368(16) Uani d . 1 . . C
H7AA .3351 .1932 .0103 .044 Uiso calc R 1 . . H
C8A .3677(2) .3355(5) .05108(18) .0294(15) Uani d . 1 . . C
C11A .5169(2) .3077(5) .07188(16) .0289(14) Uani d . 1 . . C
C12A .4924(2) .1900(5) .06033(18) .0379(16) Uani d . 1 . . C
H12A .4815 .1399 .0792 .045 Uiso calc R 1 . . H
C13A .4836(2) .1450(6) .02252(19) .0463(17) Uani d . 1 . . C
H13A .4675 .0640 .0156 .056 Uiso calc R 1 . . H
C14A .4983(3) .2175(7) -.00559(19) .0472(18) Uani d . 1 . . C
H14A .4918 .1872 -.0320 .057 Uiso calc R 1 . . H
C15A .5221(3) .3319(7) .00500(18) .0507(19) Uani d . 1 . . C
H15A .5325 .3811 -.0143 .061 Uiso calc R 1 . . H
C16A .5318(2) .3794(6) .04318(17) .0398(15) Uani d . 1 . . C
H16A .5485 .4602 .0498 .048 Uiso calc R 1 . . H
C21A .5709(2) .2545(5) .15606(18) .0322(15) Uani d . 1 . . C
C22A .5930(2) .1454(6) .14356(19) .0469(17) Uani d . 1 . . C
H22A .5863 .1295 .1160 .056 Uiso calc R 1 . . H
C23A .6243(3) .0627(6) .1714(2) .056(2) Uani d . 1 . . C
H23A .6386 -.0115 .1628 .068 Uiso calc R 1 . . H
C24A .6355(3) .0840(6) .2112(3) .064(2) Uani d . 1 . . C
H24A .6569 .0241 .2299 .077 Uiso calc R 1 . . H
C25A .6161(3) .1912(7) .2245(2) .056(2) Uani d . 1 . . C
H25A .6250 .2072 .2523 .067 Uiso calc R 1 . . H
C26A .5832(2) .2758(6) .19692(19) .0444(17) Uani d . 1 . . C
H26A .5689 .3493 .2059 .053 Uiso calc R 1 . . H
C31A .5666(3) .5061(5) .12592(16) .0329(15) Uani d . 1 . . C
C32A .6247(2) .4945(6) .12746(17) .0400(16) Uani d . 1 . . C
H32A .6419 .4139 .1291 .048 Uiso calc R 1 . . H
C33A .6571(3) .6005(6) .12657(18) .0533(19) Uani d . 1 . . C
H33A .6963 .5926 .1269 .064 Uiso calc R 1 . . H
C34A .6330(3) .7158(6) .12527(18) .0500(18) Uani d . 1 . . C
H34A .6560 .7879 .1253 .060 Uiso calc R 1 . . H
C35A .5755(3) .7309(6) .12392(18) .0463(17) Uani d . 1 . . C
H35A .5588 .8120 .1223 .056 Uiso calc R 1 . . H
C36A .5429(2) .6243(5) .12490(15) .0367(15) Uani d . 1 . . C
H36A .5038 .6329 .1249 .044 Uiso calc R 1 . . H
C41A .3426(3) .2808(5) .19264(17) .0306(15) Uani d . 1 . . C
C42A .3886(3) .2929(6) .22730(18) .0417(17) Uani d . 1 . . C
H42A .4176 .3540 .2284 .050 Uiso calc R 1 . . H
C43A .3936(3) .2192(6) .26006(19) .0534(19) Uani d . 1 . . C
H43A .4253 .2304 .2836 .064 Uiso calc R 1 . . H
C44A .3525(3) .1290(6) .25867(19) .0513(18) Uani d . 1 . . C
H44A .3561 .0759 .2809 .062 Uiso calc R 1 . . H
C45A .3065(3) .1166(6) .2247(2) .0539(18) Uani d . 1 . . C
H45A .2781 .0545 .2239 .065 Uiso calc R 1 . . H
C46A .3000(3) .1921(5) .19150(19) .0456(18) Uani d . 1 . . C
H46A .2672 .1834 .1685 .055 Uiso calc R 1 . . H
C51A .2816(2) .3429(6) .10858(17) .0333(15) Uani d . 1 . . C
C52A .2701(3) .2177(6) .09561(18) .0400(16) Uani d . 1 . . C
H52A .2921 .1518 .1112 .048 Uiso calc R 1 . . H
C53A .2279(3) .1903(6) .0609(2) .0459(18) Uani d . 1 . . C
H53A .2196 .1052 .0533 .055 Uiso calc R 1 . . H
C54A .1975(3) .2827(8) .0368(2) .058(2) Uani d . 1 . . C
H54A .1687 .2622 .0125 .070 Uiso calc R 1 . . H
C55A .2088(3) .4066(7) .0480(2) .0543(19) Uani d . 1 . . C
H55A .1886 .4719 .0311 .065 Uiso calc R 1 . . H
C56A .2498(3) .4343(6) .08404(19) .0400(16) Uani d . 1 . . C
H56A .2561 .5194 .0921 .048 Uiso calc R 1 . . H
C61A .3153(3) .5306(5) .16624(17) .0358(16) Uani d . 1 . . C
C62A .3354(3) .6455(5) .15829(17) .0416(16) Uani d . 1 . . C
H62A .3664 .6497 .1471 .050 Uiso calc R 1 . . H
C63A .3103(3) .7553(6) .16657(18) .0496(18) Uani d . 1 . . C
H63A .3243 .8344 .1612 .060 Uiso calc R 1 . . H
C64A .2650(3) .7488(7) .18252(19) .056(2) Uani d . 1 . . C
H64A .2474 .8235 .1880 .067 Uiso calc R 1 . . H
C65A .2453(3) .6349(6) .1905(2) .0539(19) Uani d . 1 . . C
H65A .2144 .6306 .2018 .065 Uiso calc R 1 . . H
C66A .2699(3) .5273(6) .18242(17) .0420(17) Uani d . 1 . . C
H66A .2557 .4487 .1880 .050 Uiso calc R 1 . . H
P3A .40057(8) .89017(17) .09123(5) .0492(5) Uani d . 1 . . P
F1A .3774(2) .9834(4) .05584(14) .1096(17) Uani d . 1 . . F
F2A .4272(2) .8034(4) .06564(13) .1001(16) Uani d . 1 . . F
F3A .34266(17) .8103(3) .07808(11) .0718(12) Uani d . 1 . . F
F4A .46042(17) .9644(4) .10668(12) .0848(13) Uani d . 1 . . F
F5A .37453(19) .9762(4) .11806(14) .0984(15) Uani d . 1 . . F
F6A .42521(16) .7966(3) .12841(11) .0644(11) Uani d . 1 . . F
Ru1B .09781(2) .87410(5) -.138606(13) .03259(15) Uani d . 1 . . Ru
Cl1B .04503(7) .74655(15) -.19520(5) .0481(4) Uani d . 1 . . Cl
P1B .17937(7) .86774(15) -.16332(4) .0340(4) Uani d . 1 . . P
P2B .01158(7) .87895(16) -.11910(5) .0384(4) Uani d . 1 . . P
N1B .0719(2) 1.0349(5) -.16963(15) .0403(14) Uani d . 1 . . N
N2B .1324(2) .7365(4) -.09859(14) .0346(12) Uani d . 1 . . N
H2BA .1258 .6569 -.1047 .042 Uiso calc R 1 . . H
N3B .14196(18) .9672(4) -.09112(13) .0306(12) Uani d . 1 . . N
H3BA .1426 1.0496 -.0915 .037 Uiso calc R 1 . . H
C1B .0591(3) 1.1292(6) -.18465(19) .0471(17) Uani d . 1 . . C
C2B .0430(3) 1.2515(6) -.2039(2) .077(2) Uani d . 1 . . C
H2B1 .0416 1.3138 -.1837 .115 Uiso calc R 1 . . H
H2B2 .0048 1.2455 -.2240 .115 Uiso calc R 1 . . H
H2B3 .0719 1.2770 -.2168 .115 Uiso calc R 1 . . H
C3B .1653(2) .7721(6) -.06287(18) .0336(15) Uani d . 1 . . C
C4B .1943(3) .6934(6) -.03016(19) .0443(17) Uani d . 1 . . C
H4BA .1911 .6049 -.0325 .053 Uiso calc R 1 . . H
C5B .2258(3) .7463(6) .00347(19) .0479(18) Uani d . 1 . . C
H5BA .2444 .6942 .0255 .057 Uiso calc R 1 . . H
C6B .2328(3) .8789(7) .00788(18) .0460(16) Uani d . 1 . . C
H6BA .2570 .9121 .0324 .055 Uiso calc R 1 . . H
C7B .2059(2) .9583(6) -.02206(18) .0377(16) Uani d . 1 . . C
H7BA .2105 1.0464 -.0187 .045 Uiso calc R 1 . . H
C8B .1706(2) .9063(5) -.05862(18) .0309(15) Uani d . 1 . . C
C11B .2456(2) .8986(5) -.12307(16) .0317(15) Uani d . 1 . . C
C12B .2606(3) 1.0167(6) -.10687(19) .0416(17) Uani d . 1 . . C
H12B .2373 1.0863 -.1188 .050 Uiso calc R 1 . . H
C13B .3078(3) 1.0362(7) -.0743(2) .0502(19) Uani d . 1 . . C
H13B .3174 1.1188 -.0645 .060 Uiso calc R 1 . . H
C14B .3412(3) .9376(8) -.0557(2) .0562(19) Uani d . 1 . . C
H14B .3740 .9518 -.0331 .067 Uiso calc R 1 . . H
C15B .3273(3) .8174(7) -.0699(2) .0511(19) Uani d . 1 . . C
H15B .3496 .7482 -.0566 .061 Uiso calc R 1 . . H
C16B .2804(3) .7989(5) -.10357(19) .0390(16) Uani d . 1 . . C
H16B .2716 .7164 -.1138 .047 Uiso calc R 1 . . H
C21B .1778(3) .9788(6) -.20313(18) .0398(16) Uani d . 1 . . C
C22B .2225(3) 1.0584(5) -.2036(2) .0471(18) Uani d . 1 . . C
H22B .2572 1.0587 -.1817 .056 Uiso calc R 1 . . H
C23B .2173(4) 1.1374(6) -.2354(2) .061(2) Uani d . 1 . . C
H23B .2487 1.1908 -.2353 .073 Uiso calc R 1 . . H
C24B .1675(4) 1.1402(7) -.2671(2) .078(3) Uani d . 1 . . C
H24B .1640 1.1964 -.2887 .094 Uiso calc R 1 . . H
C25B .1228(4) 1.0609(8) -.2674(2) .072(2) Uani d . 1 . . C
H25B .0884 1.0615 -.2894 .087 Uiso calc R 1 . . H
C26B .1272(3) .9801(6) -.2359(2) .0518(19) Uani d . 1 . . C
H26B .0960 .9255 -.2364 .062 Uiso calc R 1 . . H
C31B .1972(3) .7215(5) -.18369(17) .0354(15) Uani d . 1 . . C
C32B .2382(3) .7212(6) -.20410(17) .0437(17) Uani d . 1 . . C
H32B .2541 .7982 -.2094 .052 Uiso calc R 1 . . H
C33B .2557(3) .6114(6) -.21665(18) .0483(17) Uani d . 1 . . C
H33B .2836 .6127 -.2306 .058 Uiso calc R 1 . . H
C34B .2330(3) .4982(6) -.20916(18) .0517(19) Uani d . 1 . . C
H34B .2457 .4221 -.2177 .062 Uiso calc R 1 . . H
C35B .1918(3) .4960(6) -.18922(18) .0500(18) Uani d . 1 . . C
H35B .1757 .4187 -.1844 .060 Uiso calc R 1 . . H
C36B .1740(2) .6085(6) -.17629(17) .0423(16) Uani d . 1 . . C
H36B .1460 .6076 -.1624 .051 Uiso calc R 1 . . H
C41B -.0427(3) .9910(6) -.1462(2) .0475(18) Uani d . 1 . . C
C42B -.0574(3) .9858(7) -.1872(2) .063(2) Uani d . 1 . . C
H42B -.0407 .9233 -.1994 .076 Uiso calc R 1 . . H
C43B -.0967(3) 1.0712(8) -.2111(2) .078(2) Uani d . 1 . . C
H43B -.1064 1.0674 -.2393 .094 Uiso calc R 1 . . H
C44B -.1214(3) 1.1614(8) -.1931(3) .084(3) Uani d . 1 . . C
H44C -.1464 1.2236 -.2086 .100 Uiso calc R 1 . . H
C45B -.1092(4) 1.1590(8) -.1530(3) .088(3) Uani d . 1 . . C
H45B -.1289 1.2155 -.1408 .106 Uiso calc R 1 . . H
C46B -.0696(3) 1.0784(6) -.1293(2) .063(2) Uani d . 1 . . C
H46B -.0607 1.0828 -.1011 .076 Uiso calc R 1 . . H
C51B .0312(3) .9242(7) -.0671(2) .0463(18) Uani d . 1 . . C
C52B .0457(3) 1.0460(7) -.0547(2) .060(2) Uani d . 1 . . C
H52B .0400 1.1108 -.0741 .072 Uiso calc R 1 . . H
C53B .0680(3) 1.0750(8) -.0151(3) .074(3) Uani d . 1 . . C
H53B .0768 1.1597 -.0073 .089 Uiso calc R 1 . . H
C54B .0779(3) .9834(11) .0135(3) .087(3) Uani d . 1 . . C
H54B .0927 1.0048 .0410 .104 Uiso calc R 1 . . H
C55B .0667(3) .8646(10) .0027(2) .082(3) Uani d . 1 . . C
H55B .0752 .8006 .0224 .099 Uiso calc R 1 . . H
C56B .0423(3) .8334(7) -.0376(2) .063(2) Uani d . 1 . . C
H56B .0333 .7484 -.0449 .075 Uiso calc R 1 . . H
C61B -.0307(3) .7355(6) -.12137(17) .0443(17) Uani d . 1 . . C
C62B -.0086(3) .6188(6) -.12428(17) .0497(17) Uani d . 1 . . C
H62B .0290 .6109 -.1271 .060 Uiso calc R 1 . . H
C63B -.0414(3) .5106(7) -.1231(2) .068(2) Uani d . 1 . . C
H63B -.0262 .4295 -.1248 .082 Uiso calc R 1 . . H
C64B -.0967(3) .5248(8) -.1192(2) .072(2) Uani d . 1 . . C
H64B -.1194 .4527 -.1188 .087 Uiso calc R 1 . . H
C65B -.1188(3) .6419(8) -.1161(2) .077(2) Uani d . 1 . . C
H65B -.1563 .6506 -.1131 .092 Uiso calc R 1 . . H
C66B -.0860(3) .7458(7) -.1173(2) .062(2) Uani d . 1 . . C
H66B -.1014 .8266 -.1153 .074 Uiso calc R 1 . . H
P3B .14362(10) 1.34789(17) -.09423(6) .0624(6) Uani d . 1 . . P
F1B .10757(16) 1.4494(3) -.12532(11) .0649(11) Uani d . 1 . . F
F2B .16072(17) 1.2776(3) -.12912(11) .0760(12) Uani d . 1 . . F
F3B .08728(19) 1.2631(4) -.10349(12) .0866(14) Uani d . 1 . . F
F4B .19994(17) 1.4333(3) -.08616(12) .0780(12) Uani d . 1 . . F
F5B .1274(2) 1.4147(4) -.05896(12) .0958(15) Uani d . 1 . . F
F6B .1798(2) 1.2439(4) -.06402(12) .1004(16) Uani d . 1 . . F
O1S .0479(6) .4928(13) .0031(4) .177(7) Uani d P .50 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 .8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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
N3A Ru1A N2A 77.08(18) y
N3A Ru1A N1A 92.10(18) y
N2A Ru1A N1A 169.18(18) y
N3A Ru1A P2A 91.65(12) y
N2A Ru1A P2A 92.84(12) y
N1A Ru1A P2A 87.56(12) y
N3A Ru1A P1A 93.09(12) y
N2A Ru1A P1A 92.36(12) y
N1A Ru1A P1A 88.02(13) y
P2A Ru1A P1A 173.64(6) y
N3A Ru1A Cl1A 175.11(14) ?
N2A Ru1A Cl1A 98.08(14) ?
N1A Ru1A Cl1A 92.75(14) ?
P2A Ru1A Cl1A 87.87(5) ?
P1A Ru1A Cl1A 87.77(5) ?
C11A P1A C21A 105.5(3) ?
C11A P1A C31A 102.9(3) ?
C21A P1A C31A 103.8(3) ?
C11A P1A Ru1A 111.84(18) ?
C21A P1A Ru1A 111.89(17) ?
C31A P1A Ru1A 119.64(19) ?
C51A P2A C61A 100.5(3) ?
C51A P2A C41A 108.5(3) ?
C61A P2A C41A 101.7(3) ?
C51A P2A Ru1A 108.98(17) ?
C61A P2A Ru1A 122.1(2) ?
C41A P2A Ru1A 113.68(18) ?
C1A N1A Ru1A 173.7(5) ?
C3A N2A Ru1A 117.8(4) ?
C8A N3A Ru1A 119.0(4) ?
N1A C1A C2A 179.0(8) ?
N2A C3A C4A 128.1(6) ?
N2A C3A C8A 112.2(5) ?
C4A C3A C8A 119.8(6) ?
C5A C4A C3A 118.2(6) ?
C4A C5A C6A 122.3(6) ?
C7A C6A C5A 121.7(6) ?
C6A C7A C8A 119.6(5) ?
N3A C8A C7A 127.7(5) ?
N3A C8A C3A 113.9(5) ?
C7A C8A C3A 118.4(5) ?
C12A C11A C16A 117.6(5) ?
C12A C11A P1A 118.7(4) ?
C16A C11A P1A 123.5(4) ?
C13A C12A C11A 121.7(6) ?
C12A C13A C14A 120.1(6) ?
C15A C14A C13A 119.2(6) ?
C14A C15A C16A 121.9(6) ?
C15A C16A C11A 119.6(6) ?
C26A C21A C22A 118.4(5) ?
C26A C21A P1A 117.9(5) ?
C22A C21A P1A 123.6(5) ?
C23A C22A C21A 119.5(6) ?
C22A C23A C24A 121.6(7) ?
C23A C24A C25A 120.5(7) ?
C24A C25A C26A 119.2(7) ?
C25A C26A C21A 120.8(6) ?
C36A C31A C32A 119.2(5) ?
C36A C31A P1A 121.7(4) ?
C32A C31A P1A 119.0(4) ?
C33A C32A C31A 119.9(6) ?
C34A C33A C32A 120.2(6) ?
C33A C34A C35A 121.5(6) ?
C34A C35A C36A 118.4(6) ?
C31A C36A C35A 120.8(5) ?
C42A C41A C46A 118.6(5) ?
C42A C41A P2A 117.0(4) ?
C46A C41A P2A 124.4(5) ?
C43A C42A C41A 121.9(6) ?
C42A C43A C44A 119.7(6) ?
C45A C44A C43A 119.1(6) ?
C44A C45A C46A 122.1(6) ?
C45A C46A C41A 118.5(6) ?
C56A C51A C52A 116.9(6) ?
C56A C51A P2A 120.2(5) ?
C52A C51A P2A 122.2(5) ?
C53A C52A C51A 120.8(6) ?
C54A C53A C52A 121.1(6) ?
C53A C54A C55A 119.6(7) ?
C54A C55A C56A 119.3(6) ?
C51A C56A C55A 122.2(6) ?
C62A C61A C66A 118.7(5) ?
C62A C61A P2A 121.3(4) ?
C66A C61A P2A 119.7(4) ?
C61A C62A C63A 120.2(5) ?
C64A C63A C62A 119.7(6) ?
C65A C64A C63A 119.9(6) ?
C66A C65A C64A 120.3(6) ?
C65A C66A C61A 121.1(5) ?
F1A P3A F2A 91.7(3) ?
F1A P3A F5A 89.7(3) ?
F2A P3A F5A 178.6(3) ?
F1A P3A F3A 92.2(2) ?
F2A P3A F3A 89.8(2) ?
F5A P3A F3A 90.5(2) ?
F1A P3A F4A 91.4(2) ?
F2A P3A F4A 90.0(2) ?
F5A P3A F4A 89.7(3) ?
F3A P3A F4A 176.4(2) ?
F1A P3A F6A 178.7(3) ?
F2A P3A F6A 89.1(2) ?
F5A P3A F6A 89.5(2) ?
F3A P3A F6A 88.8(2) ?
F4A P3A F6A 87.6(2) ?
N3B Ru1B N1B 91.64(19) y
N3B Ru1B N2B 76.9(2) y
N1B Ru1B N2B 168.5(2) y
N3B Ru1B P2B 92.39(12) y
N1B Ru1B P2B 88.95(14) y
N2B Ru1B P2B 91.62(12) y
N3B Ru1B P1B 91.61(12) y
N1B Ru1B P1B 89.03(13) y
N2B Ru1B P1B 91.15(12) y
P2B Ru1B P1B 175.57(6) y
N3B Ru1B Cl1B 176.42(15) ?
N1B Ru1B Cl1B 91.94(15) ?
N2B Ru1B Cl1B 99.55(15) ?
P2B Ru1B Cl1B 87.71(5) ?
P1B Ru1B Cl1B 88.42(5) ?
C11B P1B C31B 101.7(3) ?
C11B P1B C21B 106.7(3) ?
C31B P1B C21B 101.9(3) ?
C11B P1B Ru1B 109.99(16) ?
C31B P1B Ru1B 119.2(2) ?
C21B P1B Ru1B 115.72(19) ?
C51B P2B C41B 106.3(3) ?
C51B P2B C61B 103.8(3) ?
C41B P2B C61B 102.8(3) ?
C51B P2B Ru1B 108.2(2) ?
C41B P2B Ru1B 114.8(2) ?
C61B P2B Ru1B 119.7(2) ?
C1B N1B Ru1B 175.3(5) ?
C3B N2B Ru1B 116.9(4) ?
C8B N3B Ru1B 119.8(4) ?
N1B C1B C2B 179.5(9) ?
N2B C3B C4B 127.2(6) ?
N2B C3B C8B 113.1(5) ?
C4B C3B C8B 119.7(6) ?
C5B C4B C3B 118.6(6) ?
C4B C5B C6B 122.5(6) ?
C7B C6B C5B 121.5(6) ?
C6B C7B C8B 118.2(6) ?
N3B C8B C7B 127.3(5) ?
N3B C8B C3B 113.2(5) ?
C7B C8B C3B 119.5(5) ?
C12B C11B C16B 116.5(6) ?
C12B C11B P1B 123.0(5) ?
C16B C11B P1B 120.0(5) ?
C13B C12B C11B 122.1(6) ?
C12B C13B C14B 120.4(6) ?
C13B C14B C15B 120.0(7) ?
C14B C15B C16B 119.2(6) ?
C15B C16B C11B 121.7(6) ?
C22B C21B C26B 118.5(6) ?
C22B C21B P1B 125.1(5) ?
C26B C21B P1B 116.4(5) ?
C23B C22B C21B 120.6(7) ?
C24B C23B C22B 121.0(7) ?
C25B C24B C23B 119.2(7) ?
C24B C25B C26B 120.8(8) ?
C25B C26B C21B 119.9(6) ?
C36B C31B C32B 119.2(5) ?
C36B C31B P1B 120.8(4) ?
C32B C31B P1B 119.8(4) ?
C33B C32B C31B 120.7(6) ?
C32B C33B C34B 120.4(5) ?
C35B C34B C33B 120.0(6) ?
C34B C35B C36B 119.4(6) ?
C31B C36B C35B 120.2(5) ?
C46B C41B C42B 118.4(7) ?
C46B C41B P2B 125.6(6) ?
C42B C41B P2B 116.1(5) ?
C41B C42B C43B 121.0(7) ?
C44B C43B C42B 119.2(7) ?
C45B C44B C43B 118.5(8) ?
C44B C45B C46B 122.7(8) ?
C45B C46B C41B 119.9(7) ?
C52B C51B C56B 116.8(7) ?
C52B C51B P2B 122.1(6) ?
C56B C51B P2B 120.1(6) ?
C53B C52B C51B 121.1(8) ?
C52B C53B C54B 120.9(8) ?
C55B C54B C53B 119.7(8) ?
C54B C55B C56B 120.2(9) ?
C51B C56B C55B 121.1(7) ?
C62B C61B C66B 119.3(6) ?
C62B C61B P2B 122.4(5) ?
C66B C61B P2B 118.2(5) ?
C61B C62B C63B 120.2(6) ?
C64B C63B C62B 118.8(7) ?
C65B C64B C63B 121.0(7) ?
C66B C65B C64B 119.3(7) ?
C65B C66B C61B 121.5(7) ?
F5B P3B F3B 90.8(2) ?
F5B P3B F4B 90.4(2) ?
F3B P3B F4B 178.5(3) ?
F5B P3B F1B 91.0(2) ?
F3B P3B F1B 89.4(2) ?
F4B P3B F1B 89.6(2) ?
F5B P3B F2B 178.6(3) ?
F3B P3B F2B 89.0(2) ?
F4B P3B F2B 89.8(2) ?
F1B P3B F2B 90.4(2) ?
F5B P3B F6B 90.5(3) ?
F3B P3B F6B 90.2(2) ?
F4B P3B F6B 90.7(2) ?
F1B P3B F6B 178.5(3) ?
F2B P3B F6B 88.1(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
Ru1A N3A . 1.971(4) y
Ru1A N2A . 2.015(4) y
Ru1A N1A . 2.044(5) y
Ru1A P2A . 2.3937(15) y
Ru1A P1A . 2.4092(15) y
Ru1A Cl1A . 2.4280(15) ?
P1A C11A . 1.824(5) ?
P1A C21A . 1.828(6) ?
P1A C31A . 1.829(6) ?
P2A C51A . 1.805(6) ?
P2A C61A . 1.824(5) ?
P2A C41A . 1.831(5) ?
N1A C1A . 1.110(7) ?
N2A C3A . 1.314(6) ?
N3A C8A . 1.299(6) ?
C1A C2A . 1.479(8) ?
C3A C4A . 1.427(7) ?
C3A C8A . 1.461(7) ?
C4A C5A . 1.357(8) ?
C5A C6A . 1.413(8) ?
C6A C7A . 1.348(7) ?
C7A C8A . 1.425(7) ?
C11A C12A . 1.396(7) ?
C11A C16A . 1.400(7) ?
C12A C13A . 1.369(7) ?
C13A C14A . 1.385(8) ?
C14A C15A . 1.354(8) ?
C15A C16A . 1.387(8) ?
C21A C26A . 1.395(7) ?
C21A C22A . 1.408(7) ?
C22A C23A . 1.363(8) ?
C23A C24A . 1.364(9) ?
C24A C25A . 1.373(9) ?
C25A C26A . 1.386(8) ?
C31A C36A . 1.383(7) ?
C31A C32A . 1.397(7) ?
C32A C33A . 1.382(7) ?
C33A C34A . 1.357(8) ?
C34A C35A . 1.389(8) ?
C35A C36A . 1.391(7) ?
C41A C42A . 1.385(7) ?
C41A C46A . 1.393(7) ?
C42A C43A . 1.370(7) ?
C43A C44A . 1.375(8) ?
C44A C45A . 1.370(8) ?
C45A C46A . 1.388(8) ?
C51A C56A . 1.374(8) ?
C51A C52A . 1.412(7) ?
C52A C53A . 1.365(8) ?
C53A C54A . 1.361(8) ?
C54A C55A . 1.383(9) ?
C55A C56A . 1.384(8) ?
C61A C62A . 1.379(7) ?
C61A C66A . 1.383(7) ?
C62A C63A . 1.391(7) ?
C63A C64A . 1.378(8) ?
C64A C65A . 1.366(8) ?
C65A C66A . 1.363(7) ?
P3A F1A . 1.559(4) ?
P3A F2A . 1.561(4) ?
P3A F5A . 1.580(4) ?
P3A F3A . 1.585(4) ?
P3A F4A . 1.595(4) ?
P3A F6A . 1.609(4) ?
Ru1B N3B . 1.958(4) y
Ru1B N1B . 2.029(5) y
Ru1B N2B . 2.030(4) y
Ru1B P2B . 2.3897(16) y
Ru1B P1B . 2.3899(15) y
Ru1B Cl1B . 2.4295(16) y
P1B C11B . 1.817(6) ?
P1B C31B . 1.824(6) ?
P1B C21B . 1.826(6) ?
P2B C51B . 1.812(7) ?
P2B C41B . 1.817(7) ?
P2B C61B . 1.831(6) ?
N1B C1B . 1.135(7) ?
N2B C3B . 1.323(7) ?
N3B C8B . 1.315(6) ?
C1B C2B . 1.468(8) ?
C3B C4B . 1.425(8) ?
C3B C8B . 1.442(7) ?
C4B C5B . 1.323(8) ?
C5B C6B . 1.428(8) ?
C6B C7B . 1.355(7) ?
C7B C8B . 1.423(7) ?
C11B C12B . 1.385(7) ?
C11B C16B . 1.401(7) ?
C12B C13B . 1.365(8) ?
C13B C14B . 1.366(8) ?
C14B C15B . 1.381(8) ?
C15B C16B . 1.384(8) ?
C21B C22B . 1.381(8) ?
C21B C26B . 1.402(8) ?
C22B C23B . 1.375(8) ?
C23B C24B . 1.373(10) ?
C24B C25B . 1.372(10) ?
C25B C26B . 1.383(9) ?
C31B C36B . 1.389(7) ?
C31B C32B . 1.391(7) ?
C32B C33B . 1.364(7) ?
C33B C34B . 1.386(8) ?
C34B C35B . 1.384(7) ?
C35B C36B . 1.398(7) ?
C41B C46B . 1.374(8) ?
C41B C42B . 1.377(8) ?
C42B C43B . 1.398(9) ?
C43B C44B . 1.384(9) ?
C44B C45B . 1.348(10) ?
C45B C46B . 1.368(9) ?
C51B C52B . 1.382(8) ?
C51B C56B . 1.384(8) ?
C52B C53B . 1.369(9) ?
C53B C54B . 1.371(10) ?
C54B C55B . 1.328(10) ?
C55B C56B . 1.401(9) ?
C61B C62B . 1.372(8) ?
C61B C66B . 1.394(8) ?
C62B C63B . 1.412(8) ?
C63B C64B . 1.392(9) ?
C64B C65B . 1.378(9) ?
C65B C66B . 1.371(8) ?
P3B F5B . 1.581(4) ?
P3B F3B . 1.586(4) ?
P3B F4B . 1.592(4) ?
P3B F1B . 1.597(4) ?
P3B F2B . 1.598(4) ?
P3B F6B . 1.600(4) ?
