#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314127.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_4314127
loop_
_publ_author_name
'Zhaohui Li'
'Alicia M. Beatty'
'Thomas P. Fehlner'
_publ_section_title
;
 Molecular QCA Cells. 1. Structure and Functionalization of an
 Unsymmetrical Dinuclear Mixed-Valence Complex for Surface Binding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5707
_journal_page_last               5714
_journal_paper_doi               10.1021/ic026254y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C67.26 H64.36 Cl1.16 F6 Fe N2 O0.42 P5 Ru'
_chemical_formula_weight         1374.30
_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                102.4060(10)
_cell_angle_beta                 103.5270(10)
_cell_angle_gamma                91.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2685(4)
_cell_length_b                   13.7950(5)
_cell_length_c                   21.1869(8)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.24
_cell_volume                     3117.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39172
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         18923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+1.8763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                16881
_reflns_number_total             18923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026254ysi20030722_013248_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314127
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 1.919711(10) -0.254624(8) 0.735598(5) 0.01303(3) Uani 1 1 d . . .
Fe1 Fe 2.32012(2) -0.48828(3) 0.877008(18) 0.03957(8) Uani 1 1 d . . .
P1 P 1.80521(3) -0.24720(3) 0.815305(18) 0.01574(7) Uani 1 1 d . . .
C1 C 2.01578(13) -0.35041(11) 0.78366(7) 0.0177(3) Uani 1 1 d . . .
N1 N 1.81392(11) -0.16849(9) 0.67866(6) 0.0166(2) Uani 1 1 d . . .
P2 P 1.76121(3) -0.38327(3) 0.696216(18) 0.01512(7) Uani 1 1 d . . .
N2 N 1.66049(15) 0.05801(12) 0.53750(9) 0.0326(3) Uani 1 1 d . . .
H2A H 1.5959 0.0750 0.5502 0.039 Uiso 1 1 d R . .
H2B H 1.6413 0.0172 0.4963 0.039 Uiso 1 1 d R . .
C2 C 2.07000(14) -0.41052(13) 0.81163(8) 0.0221(3) Uani 1 1 d . . .
P3 P 2.08025(3) -0.12939(3) 0.783282(18) 0.01555(7) Uani 1 1 d . . .
C3 C 2.13307(16) -0.48082(15) 0.84536(11) 0.0319(4) Uani 1 1 d . . .
P4 P 2.06062(3) -0.26880(3) 0.666523(18) 0.01484(7) Uani 1 1 d . . .
C4 C 2.17002(18) -0.4700(2) 0.91661(13) 0.0470(6) Uani 1 1 d . . .
H4A H 2.1582 -0.4115 0.9510 0.056 Uiso 1 1 calc R . .
C5 C 2.2264(2) -0.5568(3) 0.92930(19) 0.0687(11) Uani 1 1 d . . .
H5A H 2.2609 -0.5702 0.9743 0.082 Uiso 1 1 calc R . .
C6 C 2.2264(2) -0.6205(2) 0.8679(2) 0.0729(11) Uani 1 1 d . . .
H6A H 2.2610 -0.6870 0.8621 0.087 Uiso 1 1 calc R . .
C7 C 2.16992(19) -0.57476(16) 0.81501(16) 0.0470(6) Uani 1 1 d . . .
H7A H 2.1574 -0.6033 0.7662 0.056 Uiso 1 1 calc R . .
C8 C 2.4066(2) -0.3925(3) 0.83856(16) 0.0693(10) Uani 1 1 d . . .
H8A H 2.3669 -0.3583 0.8029 0.083 Uiso 1 1 calc R . .
C9 C 2.4254(2) -0.3550(2) 0.90747(16) 0.0550(7) Uani 1 1 d . . .
H9A H 2.3999 -0.2899 0.9293 0.066 Uiso 1 1 calc R . .
C10 C 2.48499(19) -0.4247(2) 0.94049(12) 0.0464(6) Uani 1 1 d . . .
H10A H 2.5085 -0.4180 0.9899 0.056 Uiso 1 1 calc R . .
C11 C 2.50408(19) -0.5053(2) 0.89297(13) 0.0523(7) Uani 1 1 d . . .
H11A H 2.5445 -0.5661 0.9024 0.063 Uiso 1 1 calc R . .
C12 C 2.4554(2) -0.4871(3) 0.82825(14) 0.0638(9) Uani 1 1 d . . .
H12A H 2.4577 -0.5312 0.7845 0.077 Uiso 1 1 calc R . .
C13 C 1.74920(14) -0.13167(11) 0.64216(8) 0.0195(3) Uani 1 1 d . . .
C14 C 1.66856(15) -0.08326(13) 0.59535(9) 0.0242(3) Uani 1 1 d . . .
H14A H 1.5956 -0.0642 0.6122 0.029 Uiso 1 1 calc R . .
H14B H 1.6403 -0.1309 0.5517 0.029 Uiso 1 1 calc R . .
C15 C 1.73448(15) 0.01026(12) 0.58615(9) 0.0241(3) Uani 1 1 d . . .
H15A H 1.7590 0.0588 0.6296 0.029 Uiso 1 1 calc R . .
H15B H 1.8101 -0.0087 0.5721 0.029 Uiso 1 1 calc R . .
C21 C 1.72903(14) -0.37415(11) 0.77887(7) 0.0185(3) Uani 1 1 d . . .
H21A H 1.7686 -0.4245 0.8020 0.022 Uiso 1 1 calc R . .
H21B H 1.6403 -0.3773 0.7768 0.022 Uiso 1 1 calc R . .
C22 C 1.87360(14) -0.23923(13) 0.90323(8) 0.0210(3) Uani 1 1 d . . .
C23 C 1.89586(16) -0.14490(15) 0.94639(9) 0.0290(4) Uani 1 1 d . . .
H23A H 1.8738 -0.0876 0.9297 0.035 Uiso 1 1 calc R . .
C24 C 1.95030(18) -0.13495(18) 1.01377(9) 0.0384(5) Uani 1 1 d . . .
H24A H 1.9663 -0.0707 1.0428 0.046 Uiso 1 1 calc R . .
C25 C 1.98110(19) -0.2179(2) 1.03863(9) 0.0419(5) Uani 1 1 d . . .
H25A H 2.0172 -0.2107 1.0848 0.050 Uiso 1 1 calc R . .
C26 C 1.9595(2) -0.31165(18) 0.99635(9) 0.0373(4) Uani 1 1 d . . .
H26A H 1.9808 -0.3686 1.0136 0.045 Uiso 1 1 calc R . .
C27 C 1.90650(17) -0.32276(15) 0.92846(8) 0.0282(3) Uani 1 1 d . . .
H27A H 1.8929 -0.3871 0.8995 0.034 Uiso 1 1 calc R . .
C28 C 1.68023(13) -0.16629(11) 0.82022(7) 0.0182(3) Uani 1 1 d . . .
C29 C 1.66885(15) -0.08626(13) 0.78944(8) 0.0236(3) Uani 1 1 d . . .
H29A H 1.7291 -0.0714 0.7674 0.028 Uiso 1 1 calc R . .
C30 C 1.57014(16) -0.02755(14) 0.79051(9) 0.0279(3) Uani 1 1 d . . .
H30A H 1.5634 0.0271 0.7695 0.033 Uiso 1 1 calc R . .
C31 C 1.48183(15) -0.04954(14) 0.82246(9) 0.0266(3) Uani 1 1 d . . .
H31A H 1.4134 -0.0108 0.8225 0.032 Uiso 1 1 calc R . .
C32 C 1.49349(15) -0.12810(13) 0.85441(9) 0.0247(3) Uani 1 1 d . . .
H32A H 1.4336 -0.1421 0.8769 0.030 Uiso 1 1 calc R . .
C33 C 1.59235(14) -0.18631(12) 0.85370(8) 0.0211(3) Uani 1 1 d . . .
H33A H 1.6002 -0.2396 0.8759 0.025 Uiso 1 1 calc R . .
C34 C 1.77962(14) -0.51280(11) 0.66257(7) 0.0178(3) Uani 1 1 d . . .
C35 C 1.88859(15) -0.53806(12) 0.64568(8) 0.0233(3) Uani 1 1 d . . .
H35A H 1.9528 -0.4879 0.6529 0.028 Uiso 1 1 calc R . .
C36 C 1.90384(17) -0.63703(13) 0.61809(9) 0.0275(3) Uani 1 1 d . . .
H36A H 1.9780 -0.6540 0.6061 0.033 Uiso 1 1 calc R . .
C37 C 1.81079(18) -0.71032(12) 0.60830(8) 0.0275(3) Uani 1 1 d . . .
H37A H 1.8210 -0.7776 0.5893 0.033 Uiso 1 1 calc R . .
C38 C 1.70274(18) -0.68583(13) 0.62614(9) 0.0287(4) Uani 1 1 d . . .
H38A H 1.6397 -0.7365 0.6201 0.034 Uiso 1 1 calc R . .
C39 C 1.68624(16) -0.58716(12) 0.65290(8) 0.0245(3) Uani 1 1 d . . .
H39A H 1.6117 -0.5704 0.6646 0.029 Uiso 1 1 calc R . .
C40 C 1.62051(13) -0.35881(11) 0.64133(7) 0.0179(3) Uani 1 1 d . . .
C41 C 1.52967(15) -0.30679(13) 0.66514(8) 0.0242(3) Uani 1 1 d . . .
H41A H 1.5348 -0.2903 0.7116 0.029 Uiso 1 1 calc R . .
C42 C 1.43113(16) -0.27880(15) 0.62091(9) 0.0310(4) Uani 1 1 d . . .
H42A H 1.3697 -0.2433 0.6376 0.037 Uiso 1 1 calc R . .
C43 C 1.42209(16) -0.30220(15) 0.55320(9) 0.0306(4) Uani 1 1 d . . .
H43A H 1.3553 -0.2822 0.5235 0.037 Uiso 1 1 calc R . .
C44 C 1.51106(17) -0.35507(15) 0.52879(9) 0.0304(4) Uani 1 1 d . . .
H44A H 1.5047 -0.3721 0.4822 0.036 Uiso 1 1 calc R . .
C45 C 1.60962(15) -0.38321(13) 0.57247(8) 0.0249(3) Uani 1 1 d . . .
H45A H 1.6702 -0.4194 0.5554 0.030 Uiso 1 1 calc R . .
C51 C 2.18282(13) -0.18873(12) 0.73239(7) 0.0189(3) Uani 1 1 d . . .
H51A H 2.2257 -0.1403 0.7153 0.023 Uiso 1 1 calc R . .
H51B H 2.2428 -0.2277 0.7564 0.023 Uiso 1 1 calc R . .
C52 C 2.17063(13) -0.09721(12) 0.86975(7) 0.0199(3) Uani 1 1 d . . .
C53 C 2.23530(15) -0.00375(13) 0.89725(8) 0.0253(3) Uani 1 1 d . . .
H53A H 2.2303 0.0451 0.8714 0.030 Uiso 1 1 calc R . .
C54 C 2.30722(17) 0.01754(15) 0.96272(9) 0.0330(4) Uani 1 1 d . . .
H54A H 2.3525 0.0804 0.9810 0.040 Uiso 1 1 calc R . .
C55 C 2.31268(17) -0.05266(17) 1.00089(9) 0.0356(4) Uani 1 1 d . . .
H55A H 2.3611 -0.0378 1.0455 0.043 Uiso 1 1 calc R . .
C56 C 2.24745(18) -0.14479(17) 0.97409(9) 0.0348(4) Uani 1 1 d . . .
H56A H 2.2508 -0.1926 1.0006 0.042 Uiso 1 1 calc R . .
C57 C 2.17692(16) -0.16774(14) 0.90842(8) 0.0273(3) Uani 1 1 d . . .
H57A H 2.1333 -0.2313 0.8901 0.033 Uiso 1 1 calc R . .
C58 C 2.05025(14) -0.00844(11) 0.76491(7) 0.0188(3) Uani 1 1 d . . .
C59 C 2.11294(18) 0.03985(13) 0.72957(9) 0.0294(4) Uani 1 1 d . . .
H59A H 2.1776 0.0095 0.7130 0.035 Uiso 1 1 calc R . .
C60 C 2.0805(2) 0.13296(15) 0.71855(11) 0.0379(4) Uani 1 1 d . . .
H60A H 2.1241 0.1661 0.6949 0.045 Uiso 1 1 calc R . .
C61 C 1.9860(2) 0.17724(13) 0.74164(9) 0.0337(4) Uani 1 1 d . . .
H61A H 1.9636 0.2400 0.7332 0.040 Uiso 1 1 calc R . .
C62 C 1.92352(18) 0.13004(13) 0.77714(9) 0.0293(4) Uani 1 1 d . . .
H62A H 1.8586 0.1606 0.7933 0.035 Uiso 1 1 calc R . .
C63 C 1.95589(15) 0.03791(12) 0.78904(8) 0.0227(3) Uani 1 1 d . . .
H63A H 1.9134 0.0061 0.8138 0.027 Uiso 1 1 calc R . .
C64 C 2.13377(13) -0.37863(11) 0.63276(8) 0.0181(3) Uani 1 1 d . . .
C65 C 2.19590(15) -0.43551(12) 0.67533(8) 0.0228(3) Uani 1 1 d . . .
H65A H 2.1998 -0.4172 0.7217 0.027 Uiso 1 1 calc R . .
C66 C 2.25212(16) -0.51889(13) 0.65010(9) 0.0274(3) Uani 1 1 d . . .
H66A H 2.2950 -0.5567 0.6794 0.033 Uiso 1 1 calc R . .
C67 C 2.24567(17) -0.54674(13) 0.58235(10) 0.0287(4) Uani 1 1 d . . .
H67A H 2.2852 -0.6029 0.5653 0.034 Uiso 1 1 calc R . .
C68 C 2.18150(17) -0.49245(14) 0.53975(9) 0.0291(4) Uani 1 1 d . . .
H68A H 2.1752 -0.5127 0.4932 0.035 Uiso 1 1 calc R . .
C69 C 2.12607(15) -0.40837(13) 0.56439(8) 0.0239(3) Uani 1 1 d . . .
H69A H 2.0830 -0.3712 0.5348 0.029 Uiso 1 1 calc R . .
C70 C 2.02841(14) -0.20886(11) 0.59670(7) 0.0177(3) Uani 1 1 d . . .
C71 C 1.91460(15) -0.23476(12) 0.55078(8) 0.0208(3) Uani 1 1 d . . .
H71A H 1.8552 -0.2772 0.5592 0.025 Uiso 1 1 calc R . .
C72 C 1.88790(17) -0.19875(13) 0.49289(8) 0.0255(3) Uani 1 1 d . . .
H72A H 1.8108 -0.2169 0.4618 0.031 Uiso 1 1 calc R . .
C73 C 1.97479(18) -0.13608(13) 0.48090(9) 0.0291(4) Uani 1 1 d . . .
H73A H 1.9567 -0.1110 0.4416 0.035 Uiso 1 1 calc R . .
C74 C 2.08765(18) -0.11018(14) 0.52615(10) 0.0298(4) Uani 1 1 d . . .
H74A H 2.1467 -0.0673 0.5178 0.036 Uiso 1 1 calc R . .
C75 C 2.11479(15) -0.14672(12) 0.58372(9) 0.0238(3) Uani 1 1 d . . .
H75A H 2.1926 -0.1292 0.6143 0.029 Uiso 1 1 calc R . .
P5 P 1.41210(11) 0.16874(11) 0.66278(6) 0.0315(2) Uani 0.58 1 d P A 1
F1 F 1.3406(6) 0.0628(4) 0.6297(3) 0.135(3) Uani 0.58 1 d P A 1
F2 F 1.2849(2) 0.2207(3) 0.65334(14) 0.0624(8) Uani 0.58 1 d P A 1
F3 F 1.4791(3) 0.2770(2) 0.69389(16) 0.0541(7) Uani 0.58 1 d P A 1
F4 F 1.4059(3) 0.1572(3) 0.73517(17) 0.0473(8) Uani 0.58 1 d P A 1
F5 F 1.4224(4) 0.1813(3) 0.58990(18) 0.0508(9) Uani 0.58 1 d P A 1
F6 F 1.5412(6) 0.1202(6) 0.6703(4) 0.068(2) Uani 0.58 1 d P A 1
P5A P 1.40351(16) 0.12240(17) 0.64709(10) 0.0377(4) Uani 0.42 1 d P B 2
F1A F 1.4007(4) 0.0051(3) 0.6223(2) 0.0591(10) Uani 0.42 1 d P B 2
F2A F 1.2605(4) 0.1196(6) 0.6222(3) 0.088(2) Uani 0.42 1 d P B 2
F3A F 1.4091(6) 0.2408(4) 0.6712(2) 0.0699(14) Uani 0.42 1 d P B 2
F4A F 1.3839(4) 0.1093(4) 0.7164(2) 0.0454(11) Uani 0.42 1 d P B 2
F5A F 1.4203(6) 0.1353(3) 0.5764(3) 0.0435(11) Uani 0.42 1 d P B 2
F6A F 1.5513(6) 0.1312(6) 0.6768(4) 0.0339(15) Uani 0.42 1 d P B 2
C1S C 1.7168(11) 0.3384(10) 0.8137(6) 0.079(4) Uani 0.58 1 d P C 1
H1SA H 1.6966 0.2982 0.7674 0.095 Uiso 0.58 1 calc PR C 1
H1SB H 1.6608 0.3925 0.8158 0.095 Uiso 0.58 1 calc PR C 1
Cl1S Cl 1.86578(15) 0.39084(14) 0.83343(9) 0.0347(3) Uani 0.58 1 d P C 1
Cl2S Cl 1.69054(13) 0.26097(9) 0.86797(7) 0.0396(3) Uani 0.58 1 d P C 1
O21S O 1.6798(6) 0.3025(4) 0.8681(3) 0.0550(14) Uani 0.42 1 d P D 2
C21S C 1.5033(8) 0.2188(5) 0.8933(5) 0.100(4) Uani 0.42 1 d P D 2
H21C H 1.4204 0.1868 0.8733 0.120 Uiso 0.42 1 calc PR D 2
H21D H 1.5010 0.2760 0.9295 0.120 Uiso 0.42 1 calc PR D 2
H21E H 1.5563 0.1708 0.9112 0.120 Uiso 0.42 1 calc PR D 2
C22S C 1.5574(7) 0.2568(6) 0.8364(4) 0.0655(19) Uani 0.42 1 d P D 2
H22A H 1.5594 0.1997 0.7994 0.079 Uiso 0.42 1 calc PR D 2
H22B H 1.5048 0.3055 0.8181 0.079 Uiso 0.42 1 calc PR D 2
C23S C 1.7156(7) 0.3373(7) 0.8133(3) 0.0247(19) Uani 0.42 1 d P D 2
H23B H 1.6567 0.3825 0.7953 0.030 Uiso 0.42 1 calc PR D 2
H23C H 1.7203 0.2805 0.7766 0.030 Uiso 0.42 1 calc PR D 2
C24S C 1.8403(9) 0.3919(9) 0.8459(6) 0.043(2) Uani 0.42 1 d P D 2
H24B H 1.8717 0.4178 0.8128 0.051 Uiso 0.42 1 calc PR D 2
H24C H 1.8966 0.3459 0.8638 0.051 Uiso 0.42 1 calc PR D 2
H24D H 1.8334 0.4473 0.8822 0.051 Uiso 0.42 1 calc PR D 2
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
C1 Ru1 N1 174.32(5) . . ?
C1 Ru1 P1 84.23(4) . . ?
N1 Ru1 P1 97.47(4) . . ?
C1 Ru1 P3 90.72(4) . . ?
N1 Ru1 P3 94.04(4) . . ?
P1 Ru1 P3 105.367(14) . . ?
C1 Ru1 P2 85.92(4) . . ?
N1 Ru1 P2 89.49(4) . . ?
P1 Ru1 P2 71.208(13) . . ?
P3 Ru1 P2 175.412(14) . . ?
C1 Ru1 P4 88.01(4) . . ?
N1 Ru1 P4 90.61(4) . . ?
P1 Ru1 P4 171.408(14) . . ?
P3 Ru1 P4 70.987(13) . . ?
P2 Ru1 P4 111.960(13) . . ?
C8 Fe1 C6 151.27(17) . . ?
C8 Fe1 C12 40.99(14) . . ?
C6 Fe1 C12 118.26(16) . . ?
C8 Fe1 C5 167.44(17) . . ?
C6 Fe1 C5 40.29(15) . . ?
C12 Fe1 C5 149.84(14) . . ?
C8 Fe1 C7 117.56(11) . . ?
C6 Fe1 C7 41.10(11) . . ?
C12 Fe1 C7 109.58(12) . . ?
C5 Fe1 C7 68.78(13) . . ?
C8 Fe1 C11 68.17(11) . . ?
C6 Fe1 C11 110.10(11) . . ?
C12 Fe1 C11 41.03(10) . . ?
C5 Fe1 C11 116.59(10) . . ?
C7 Fe1 C11 132.34(11) . . ?
C8 Fe1 C9 40.18(13) . . ?
C6 Fe1 C9 167.71(14) . . ?
C12 Fe1 C9 68.07(14) . . ?
C5 Fe1 C9 129.11(15) . . ?
C7 Fe1 C9 149.51(9) . . ?
C11 Fe1 C9 67.01(12) . . ?
C8 Fe1 C4 129.48(13) . . ?
C6 Fe1 C4 68.07(13) . . ?
C12 Fe1 C4 169.27(11) . . ?
C5 Fe1 C4 40.44(10) . . ?
C7 Fe1 C4 68.88(11) . . ?
C11 Fe1 C4 147.58(9) . . ?
C9 Fe1 C4 107.53(12) . . ?
C8 Fe1 C10 67.53(9) . . ?
C6 Fe1 C10 130.48(11) . . ?
C12 Fe1 C10 67.89(11) . . ?
C5 Fe1 C10 108.13(11) . . ?
C7 Fe1 C10 169.83(9) . . ?
C11 Fe1 C10 39.45(11) . . ?
C9 Fe1 C10 39.82(9) . . ?
C4 Fe1 C10 115.53(10) . . ?
C8 Fe1 C3 108.60(8) . . ?
C6 Fe1 C3 68.40(9) . . ?
C12 Fe1 C3 131.13(9) . . ?
C5 Fe1 C3 68.43(8) . . ?
C7 Fe1 C3 40.81(9) . . ?
C11 Fe1 C3 171.01(10) . . ?
C9 Fe1 C3 116.40(9) . . ?
C4 Fe1 C3 40.94(8) . . ?
C10 Fe1 C3 148.18(10) . . ?
C22 P1 C28 101.12(7) . . ?
C22 P1 C21 107.64(7) . . ?
C28 P1 C21 104.98(7) . . ?
C22 P1 Ru1 123.34(5) . . ?
C28 P1 Ru1 122.98(5) . . ?
C21 P1 Ru1 94.31(5) . . ?
C2 C1 Ru1 177.66(14) . . ?
C13 N1 Ru1 171.69(12) . . ?
C34 P2 C40 103.72(7) . . ?
C34 P2 C21 107.72(7) . . ?
C40 P2 C21 106.49(7) . . ?
C34 P2 Ru1 125.42(5) . . ?
C40 P2 Ru1 117.33(5) . . ?
C21 P2 Ru1 94.00(5) . . ?
C1 C2 C3 179.17(18) . . ?
C58 P3 C52 102.87(7) . . ?
C58 P3 C51 108.35(7) . . ?
C52 P3 C51 106.60(7) . . ?
C58 P3 Ru1 115.58(5) . . ?
C52 P3 Ru1 127.29(6) . . ?
C51 P3 Ru1 94.42(5) . . ?
C2 C3 C7 126.7(2) . . ?
C2 C3 C4 125.8(2) . . ?
C7 C3 C4 107.46(19) . . ?
C2 C3 Fe1 127.98(12) . . ?
C7 C3 Fe1 68.78(12) . . ?
C4 C3 Fe1 69.00(11) . . ?
C70 P4 C64 101.37(7) . . ?
C70 P4 C51 106.84(7) . . ?
C64 P4 C51 105.74(7) . . ?
C70 P4 Ru1 117.74(5) . . ?
C64 P4 Ru1 129.18(5) . . ?
C51 P4 Ru1 93.22(5) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 Fe1 69.39(14) . . ?
C3 C4 Fe1 70.06(12) . . ?
C6 C5 C4 108.4(2) . . ?
C6 C5 Fe1 69.39(15) . . ?
C4 C5 Fe1 70.17(12) . . ?
C5 C6 C7 109.1(2) . . ?
C5 C6 Fe1 70.32(17) . . ?
C7 C6 Fe1 70.01(13) . . ?
C6 C7 C3 107.0(3) . . ?
C6 C7 Fe1 68.89(16) . . ?
C3 C7 Fe1 70.41(13) . . ?
C9 C8 C12 108.1(2) . . ?
C9 C8 Fe1 70.85(14) . . ?
C12 C8 Fe1 69.63(14) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 Fe1 70.51(15) . . ?
C8 C9 Fe1 68.97(16) . . ?
C11 C10 C9 108.5(2) . . ?
C11 C10 Fe1 69.64(14) . . ?
C9 C10 Fe1 69.67(14) . . ?
C10 C11 C12 108.5(3) . . ?
C10 C11 Fe1 70.91(13) . . ?
C12 C11 Fe1 68.90(13) . . ?
C8 C12 C11 106.5(3) . . ?
C8 C12 Fe1 69.38(15) . . ?
C11 C12 Fe1 70.07(13) . . ?
N1 C13 C14 178.79(17) . . ?
C13 C14 C15 111.57(13) . . ?
N2 C15 C14 113.72(14) . . ?
P2 C21 P1 95.18(7) . . ?
C27 C22 C23 119.35(15) . . ?
C27 C22 P1 122.61(12) . . ?
C23 C22 P1 118.03(13) . . ?
C24 C23 C22 120.07(19) . . ?
C25 C24 C23 120.36(19) . . ?
C24 C25 C26 120.07(18) . . ?
C25 C26 C27 120.3(2) . . ?
C22 C27 C26 119.87(18) . . ?
C29 C28 C33 119.15(14) . . ?
C29 C28 P1 120.98(12) . . ?
C33 C28 P1 119.84(12) . . ?
C28 C29 C30 120.88(15) . . ?
C31 C30 C29 119.50(16) . . ?
C30 C31 C32 120.10(15) . . ?
C31 C32 C33 120.39(16) . . ?
C32 C33 C28 119.94(15) . . ?
C35 C34 C39 119.66(14) . . ?
C35 C34 P2 119.06(12) . . ?
C39 C34 P2 121.28(12) . . ?
C34 C35 C36 120.16(15) . . ?
C37 C36 C35 119.94(16) . . ?
C36 C37 C38 120.16(15) . . ?
C37 C38 C39 120.24(16) . . ?
C38 C39 C34 119.84(16) . . ?
C41 C40 C45 118.53(14) . . ?
C41 C40 P2 122.66(12) . . ?
C45 C40 P2 118.39(12) . . ?
C40 C41 C42 120.29(16) . . ?
C43 C42 C41 120.68(16) . . ?
C42 C43 C44 119.60(16) . . ?
C43 C44 C45 120.13(16) . . ?
C44 C45 C40 120.76(16) . . ?
P4 C51 P3 95.87(7) . . ?
C57 C52 C53 119.58(15) . . ?
C57 C52 P3 119.27(12) . . ?
C53 C52 P3 121.14(13) . . ?
C54 C53 C52 119.91(18) . . ?
C55 C54 C53 120.19(18) . . ?
C54 C55 C56 120.03(17) . . ?
C55 C56 C57 120.43(19) . . ?
C52 C57 C56 119.85(17) . . ?
C59 C58 C63 118.96(15) . . ?
C59 C58 P3 125.48(13) . . ?
C63 C58 P3 115.55(12) . . ?
C58 C59 C60 119.89(17) . . ?
C61 C60 C59 120.63(18) . . ?
C60 C61 C62 119.89(17) . . ?
C61 C62 C63 119.95(17) . . ?
C62 C63 C58 120.66(16) . . ?
C65 C64 C69 118.98(14) . . ?
C65 C64 P4 119.99(12) . . ?
C69 C64 P4 121.01(12) . . ?
C66 C65 C64 120.35(15) . . ?
C67 C66 C65 120.17(16) . . ?
C68 C67 C66 119.76(15) . . ?
C67 C68 C69 120.64(16) . . ?
C68 C69 C64 120.06(16) . . ?
C75 C70 C71 119.20(14) . . ?
C75 C70 P4 123.19(12) . . ?
C71 C70 P4 117.33(12) . . ?
C72 C71 C70 120.47(15) . . ?
C73 C72 C71 119.65(16) . . ?
C74 C73 C72 120.16(16) . . ?
C73 C74 C75 120.25(16) . . ?
C74 C75 C70 120.27(16) . . ?
F1 P5 F3 177.5(4) . . ?
F1 P5 F4 91.3(2) . . ?
F3 P5 F4 90.07(18) . . ?
F1 P5 F6 91.0(4) . . ?
F3 P5 F6 91.1(3) . . ?
F4 P5 F6 90.9(3) . . ?
F1 P5 F2 90.5(3) . . ?
F3 P5 F2 87.4(2) . . ?
F4 P5 F2 91.31(17) . . ?
F6 P5 F2 177.3(3) . . ?
F1 P5 F5 89.7(2) . . ?
F3 P5 F5 88.97(19) . . ?
F4 P5 F5 178.4(2) . . ?
F6 P5 F5 87.9(3) . . ?
F2 P5 F5 89.90(18) . . ?
F2A P5A F4A 87.7(2) . . ?
F2A P5A F1A 91.6(4) . . ?
F4A P5A F1A 90.1(3) . . ?
F2A P5A F3A 89.4(4) . . ?
F4A P5A F3A 90.9(3) . . ?
F1A P5A F3A 178.6(3) . . ?
F2A P5A F5A 91.0(3) . . ?
F4A P5A F5A 178.8(3) . . ?
F1A P5A F5A 89.8(2) . . ?
F3A P5A F5A 89.2(2) . . ?
F2A P5A F6A 176.4(5) . . ?
F4A P5A F6A 90.3(4) . . ?
F1A P5A F6A 91.5(4) . . ?
F3A P5A F6A 87.6(4) . . ?
F5A P5A F6A 91.0(4) . . ?
Cl1S C1S Cl2S 113.6(7) . . ?
C22S O21S C23S 102.3(6) . . ?
O21S C22S C21S 107.5(6) . . ?
O21S C23S C24S 103.8(6) . . ?
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 C1 2.0232(15) . ?
Ru1 N1 2.0752(13) . ?
Ru1 P1 2.3408(4) . ?
Ru1 P3 2.3467(4) . ?
Ru1 P2 2.3526(4) . ?
Ru1 P4 2.3836(4) . ?
Fe1 C8 2.030(2) . ?
Fe1 C6 2.033(3) . ?
Fe1 C12 2.034(2) . ?
Fe1 C5 2.045(2) . ?
Fe1 C7 2.048(3) . ?
Fe1 C11 2.049(2) . ?
Fe1 C9 2.055(3) . ?
Fe1 C4 2.055(2) . ?
Fe1 C10 2.066(2) . ?
Fe1 C3 2.0695(17) . ?
P1 C22 1.8199(16) . ?
P1 C28 1.8281(15) . ?
P1 C21 1.8517(15) . ?
C1 C2 1.217(2) . ?
N1 C13 1.146(2) . ?
P2 C34 1.8127(15) . ?
P2 C40 1.8205(15) . ?
P2 C21 1.8491(15) . ?
N2 C15 1.453(2) . ?
C2 C3 1.433(2) . ?
P3 C58 1.8158(16) . ?
P3 C52 1.8287(15) . ?
P3 C51 1.8500(15) . ?
C3 C7 1.436(3) . ?
C3 C4 1.442(3) . ?
P4 C70 1.8150(15) . ?
P4 C64 1.8339(15) . ?
P4 C51 1.8498(15) . ?
C4 C5 1.417(4) . ?
C5 C6 1.404(5) . ?
C6 C7 1.432(4) . ?
C8 C9 1.403(5) . ?
C8 C12 1.423(5) . ?
C9 C10 1.403(3) . ?
C10 C11 1.389(4) . ?
C11 C12 1.431(3) . ?
C13 C14 1.466(2) . ?
C14 C15 1.542(2) . ?
C22 C27 1.395(2) . ?
C22 C23 1.399(2) . ?
C23 C24 1.391(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.395(2) . ?
C28 C29 1.392(2) . ?
C28 C33 1.399(2) . ?
C29 C30 1.395(2) . ?
C30 C31 1.389(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.392(2) . ?
C34 C35 1.390(2) . ?
C34 C39 1.397(2) . ?
C35 C36 1.397(2) . ?
C36 C37 1.384(3) . ?
C37 C38 1.386(3) . ?
C38 C39 1.393(2) . ?
C40 C41 1.394(2) . ?
C40 C45 1.400(2) . ?
C41 C42 1.397(2) . ?
C42 C43 1.380(3) . ?
C43 C44 1.387(3) . ?
C44 C45 1.392(2) . ?
C52 C57 1.393(2) . ?
C52 C53 1.401(2) . ?
C53 C54 1.398(2) . ?
C54 C55 1.383(3) . ?
C55 C56 1.387(3) . ?
C56 C57 1.396(2) . ?
C58 C59 1.393(2) . ?
C58 C63 1.397(2) . ?
C59 C60 1.397(3) . ?
C60 C61 1.378(3) . ?
C61 C62 1.385(3) . ?
C62 C63 1.390(2) . ?
C64 C65 1.399(2) . ?
C64 C69 1.399(2) . ?
C65 C66 1.394(2) . ?
C66 C67 1.388(3) . ?
C67 C68 1.383(3) . ?
C68 C69 1.392(2) . ?
C70 C75 1.393(2) . ?
C70 C71 1.401(2) . ?
C71 C72 1.392(2) . ?
C72 C73 1.392(3) . ?
C73 C74 1.387(3) . ?
C74 C75 1.390(2) . ?
P5 F1 1.585(3) . ?
P5 F3 1.587(3) . ?
P5 F4 1.593(4) . ?
P5 F6 1.606(7) . ?
P5 F2 1.609(3) . ?
P5 F5 1.620(4) . ?
P5A F2A 1.570(4) . ?
P5A F4A 1.582(5) . ?
P5A F1A 1.588(5) . ?
P5A F3A 1.598(5) . ?
P5A F5A 1.599(6) . ?
P5A F6A 1.628(7) . ?
C1S Cl1S 1.730(13) . ?
C1S Cl2S 1.794(12) . ?
O21S C22S 1.446(9) . ?
O21S C23S 1.481(9) . ?
C21S C22S 1.643(13) . ?
C23S C24S 1.511(14) . ?
