#------------------------------------------------------------------------------
#$Date: 2023-10-22 01:49:14 +0300 (Sun, 22 Oct 2023) $
#$Revision: 287072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714286.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_7714286
loop_
_publ_author_name
'Chen, Zeng'
'xu, qingdou'
'Liu, Xiao-Lin'
'Hu, Shengmin'
'Wu, Xintao'
'Sheng, Tianlu'
_publ_section_title
;
 Different delocalized range in mixed valence cyanidometal-bridged
 Fe-Ru-Fe complexes controlled by terminal ligand substitution
 modification
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02208K
_journal_year                    2023
_chemical_formula_sum            'C105 H122 Cl6 F18 Fe2 N6 O5 P7 Ru'
_chemical_formula_weight         2532.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.090(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.9516(8)
_cell_length_b                   26.1705(4)
_cell_length_c                   31.3955(8)
_cell_measurement_reflns_used    30274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.7180
_cell_measurement_theta_min      2.0600
_cell_volume                     22101.7(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            103307
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    4.106
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10392
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.151
_refine_diff_density_max         4.383
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         19493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1235P)²+286.1156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17514
_reflns_number_total             19493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02208k2.cif
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7714286
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.576
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75436(2) 0.63747(2) 0.24459(2) 0.02791(15) Uani 1 1 d . . . . .
Fe1 Fe 0.65409(4) 0.64648(3) 0.06541(3) 0.0292(2) Uani 1 1 d . . . . .
Fe2 Fe 0.83357(4) 0.62025(3) 0.42323(3) 0.0287(2) Uani 1 1 d . . . . .
P3 P 0.76982(6) 0.65714(6) 0.43025(5) 0.0308(3) Uani 1 1 d . . . . .
P4 P 0.86207(6) 0.70058(6) 0.42836(5) 0.0288(3) Uani 1 1 d . . . . .
P2 P 0.59214(6) 0.60575(6) 0.07074(5) 0.0295(3) Uani 1 1 d . . . . .
P1 P 0.68356(6) 0.56885(6) 0.06342(5) 0.0312(3) Uani 1 1 d . . . . .
P008 P 0.70305(7) 0.38756(6) 0.16255(6) 0.0344(4) Uani 1 1 d . . . . .
P009 P 1.000000 0.64695(10) 0.250000 0.0478(7) Uani 1 2 d S T P . .
P00A P 0.56796(8) 0.88814(7) 0.11138(8) 0.0475(5) Uani 1 1 d . . . . .
P00B P 0.500000 0.50459(12) 0.250000 0.0487(7) Uani 1 2 d S T P . .
Cl00 Cl 0.72516(10) 0.86899(8) 0.15749(8) 0.0662(6) Uani 1 1 d . . . . .
Cl1 Cl 0.56270(15) 0.88272(16) 0.32574(14) 0.1160(13) Uani 1 1 d . . . . .
Cl2 Cl 0.80979(14) 0.88283(17) 0.13694(13) 0.1106(11) Uani 1 1 d . . . . .
Cl3 Cl 0.93404(14) 0.68869(16) 0.05865(13) 0.1088(11) Uani 1 1 d . . . . .
Cl4 Cl 0.86376(15) 0.71671(13) 0.09424(14) 0.1060(10) Uani 1 1 d . . . . .
Cl5 Cl 0.5484(2) 0.77123(19) 0.31620(17) 0.1366(15) Uani 1 1 d . . . . .
F00I F 0.500000 0.5664(2) 0.250000 0.0529(15) Uani 1 2 d S T P . .
O4 O 0.63839(18) 0.43897(17) 0.24028(16) 0.0372(10) Uani 1 1 d . . . . .
F00K F 0.500000 0.4438(3) 0.250000 0.0604(17) Uani 1 2 d S T P . .
F00L F 0.67900(19) 0.3887(2) 0.10594(15) 0.0629(13) Uani 1 1 d . . . . .
F00M F 0.6692(2) 0.43552(17) 0.16050(15) 0.0583(12) Uani 1 1 d . . . . .
O3 O 0.6416(2) 0.81610(18) 0.28191(17) 0.0462(12) Uani 1 1 d . . . . .
F00O F 0.49152(19) 0.5046(2) 0.19621(18) 0.0617(12) Uani 1 1 d . . . . .
F00P F 0.44096(17) 0.50488(19) 0.23281(19) 0.0614(12) Uani 1 1 d . . . . .
F00Q F 0.7348(2) 0.33923(18) 0.16308(16) 0.0662(14) Uani 1 1 d . . . . .
O1 O 0.90736(19) 0.47701(18) 0.24411(18) 0.0428(11) Uani 1 1 d . . . . .
O2 O 0.9015(2) 0.80563(19) 0.24329(19) 0.0498(13) Uani 1 1 d . . . . .
F00T F 0.5902(2) 0.92561(18) 0.15568(17) 0.0729(16) Uani 1 1 d . . . . .
N2 N 0.7879(2) 0.63357(19) 0.31570(19) 0.0308(11) Uani 1 1 d . . . . .
N6 N 0.7096(2) 0.57530(19) 0.24558(17) 0.0298(11) Uani 1 1 d . . . . .
F00W F 0.7260(2) 0.3854(2) 0.21818(16) 0.0777(18) Uani 1 1 d . . . . .
N5 N 0.7069(2) 0.69356(19) 0.24898(17) 0.0295(11) Uani 1 1 d . . . . .
N1 N 0.7165(2) 0.64076(19) 0.17303(19) 0.0309(11) Uani 1 1 d . . . . .
N3 N 0.8059(2) 0.5843(2) 0.24231(17) 0.0308(11) Uani 1 1 d . . . . .
N4 N 0.8019(2) 0.6956(2) 0.24284(18) 0.0330(12) Uani 1 1 d . . . . .
F011 F 0.7446(2) 0.4236(2) 0.1626(3) 0.0867(19) Uani 1 1 d . . . . .
F012 F 1.0055(3) 0.6900(2) 0.2868(2) 0.0876(19) Uani 1 1 d . . . . .
C33 C 0.7508(3) 0.5581(3) 0.0888(2) 0.0344(14) Uani 1 1 d . . . . .
C57 C 0.7069(3) 0.6361(2) 0.3908(2) 0.0338(14) Uani 1 1 d . . . . .
F015 F 0.9423(2) 0.6469(3) 0.2343(3) 0.099(2) Uani 1 1 d . . . . .
C45 C 0.5710(2) 0.6274(2) 0.1145(2) 0.0313(13) Uani 1 1 d . . . . .
F017 F 0.5465(2) 0.8510(2) 0.0674(2) 0.096(2) Uani 1 1 d . . . . .
F018 F 0.5931(3) 0.8408(2) 0.1430(2) 0.113(3) Uani 1 1 d . . . . .
C69 C 0.9012(2) 0.7168(2) 0.3991(2) 0.0302(13) Uani 1 1 d . . . . .
C63 C 0.8953(2) 0.7350(2) 0.4846(2) 0.0314(13) Uani 1 1 d . . . . .
F01B F 0.9937(3) 0.6043(2) 0.2123(3) 0.110(3) Uani 1 1 d . . . . .
C15 C 0.8807(3) 0.5845(3) 0.4897(2) 0.0369(15) Uani 1 1 d . . . . .
F01D F 0.6583(2) 0.3525(3) 0.1587(3) 0.091(2) Uani 1 1 d . . . . .
C97 C 0.6610(2) 0.5715(2) 0.2190(2) 0.0312(13) Uani 1 1 d . . . . .
H97 H 0.644170 0.600010 0.201759 0.037 Uiso 1 1 calc R U . . .
C64 C 0.9424(3) 0.7191(3) 0.5166(2) 0.0352(14) Uani 1 1 d . . . . .
H64 H 0.956988 0.691563 0.508864 0.042 Uiso 1 1 calc R U . . .
F01G F 0.5414(3) 0.9352(2) 0.0794(2) 0.120(3) Uani 1 1 d . . . . .
C74 C 0.9124(3) 0.6812(3) 0.3727(2) 0.0345(14) Uani 1 1 d . . . . .
H74 H 0.899746 0.648228 0.369793 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7684(3) 0.7266(2) 0.4162(2) 0.0340(14) Uani 1 1 d . . . . .
H25A H 0.735304 0.735973 0.392926 0.041 Uiso 1 1 calc R U . . .
H25B H 0.776172 0.746485 0.444694 0.041 Uiso 1 1 calc R U . . .
C94 C 0.7091(3) 0.4895(2) 0.2705(2) 0.0341(14) Uani 1 1 d . . . . .
H94 H 0.726396 0.462123 0.289518 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5334(3) 0.5713(3) -0.0212(2) 0.0387(15) Uani 1 1 d . . . . .
H44 H 0.563318 0.558480 -0.018988 0.046 Uiso 1 1 calc R U . . .
C90 C 0.6784(3) 0.7807(2) 0.2332(2) 0.0348(14) Uani 1 1 d . . . . .
H90 H 0.674728 0.810510 0.215838 0.042 Uiso 1 1 calc R U . . .
C68 C 0.8749(3) 0.7778(2) 0.4964(2) 0.0337(14) Uani 1 1 d . . . . .
H68 H 0.843791 0.789975 0.475313 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6629(3) 0.5298(2) 0.0093(2) 0.0350(14) Uani 1 1 d . . . . .
C62 C 0.6987(3) 0.5932(3) 0.3621(2) 0.0370(15) Uani 1 1 d . . . . .
H62 H 0.725663 0.573927 0.364042 0.044 Uiso 1 1 calc R U . . .
C96 C 0.6340(3) 0.5276(3) 0.2154(2) 0.0338(14) Uani 1 1 d . . . . .
H96 H 0.599958 0.526740 0.196153 0.041 Uiso 1 1 calc R U . . .
C75 C 0.8540(3) 0.5911(2) 0.2689(2) 0.0331(14) Uani 1 1 d . . . . .
H75 H 0.863891 0.620682 0.287192 0.040 Uiso 1 1 calc R U . . .
C93 C 0.7331(3) 0.5333(2) 0.2720(2) 0.0339(14) Uani 1 1 d . . . . .
H93 H 0.767058 0.535250 0.291622 0.041 Uiso 1 1 calc R U . . .
C76 C 0.8909(3) 0.5573(3) 0.2716(2) 0.0356(14) Uani 1 1 d . . . . .
H76 H 0.924341 0.564231 0.290466 0.043 Uiso 1 1 calc R U . . .
C51 C 0.7690(3) 0.6573(2) 0.4882(2) 0.0342(14) Uani 1 1 d . . . . .
C34 C 0.7842(3) 0.5986(3) 0.1106(2) 0.0378(15) Uani 1 1 d . . . . .
H34 H 0.772120 0.631197 0.111213 0.045 Uiso 1 1 calc R U . . .
F01V F 0.6136(3) 0.8997(3) 0.1018(3) 0.108(3) Uani 1 1 d . . . . .
C65 C 0.9684(3) 0.7435(3) 0.5603(2) 0.0391(15) Uani 1 1 d . . . . .
H65 H 0.999631 0.731748 0.581475 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6323(3) 0.4874(3) 0.0012(3) 0.0441(17) Uani 1 1 d . . . . .
H32 H 0.623562 0.476689 0.024829 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5869(2) 0.6734(3) 0.1376(2) 0.0342(14) Uani 1 1 d . . . . .
H46 H 0.607513 0.694351 0.130122 0.041 Uiso 1 1 calc R U . . .
C91 C 0.7006(3) 0.7380(2) 0.2252(2) 0.0337(14) Uani 1 1 d . . . . .
H91 H 0.712001 0.739968 0.202019 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5385(3) 0.5966(3) 0.1253(2) 0.0379(15) Uani 1 1 d . . . . .
H50 H 0.526345 0.566199 0.108948 0.045 Uiso 1 1 calc R U . . .
C88 C 0.6655(3) 0.7314(2) 0.2909(2) 0.0349(14) Uani 1 1 d . . . . .
H88 H 0.652697 0.727691 0.312831 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5324(3) 0.5974(2) 0.0173(2) 0.0326(14) Uani 1 1 d . . . . .
C1 C 0.6913(2) 0.6435(2) 0.1314(2) 0.0295(13) Uani 1 1 d . . . . .
C79 C 0.7923(3) 0.5413(2) 0.2157(2) 0.0311(13) Uani 1 1 d . . . . .
H79 H 0.758799 0.536015 0.196003 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6274(3) 0.6781(3) -0.0041(2) 0.0419(16) Uani 1 1 d . . . . .
C89 C 0.6616(3) 0.7779(2) 0.2679(2) 0.0343(14) Uani 1 1 d . . . . .
C42 C 0.4457(3) 0.5848(3) -0.0665(2) 0.0394(15) Uani 1 1 d . . . . .
H42 H 0.416836 0.581009 -0.094618 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4903(3) 0.5645(3) -0.0623(2) 0.0390(16) Uani 1 1 d . . . . .
H43 H 0.491120 0.546288 -0.087423 0.047 Uiso 1 1 calc R U . . .
C98 C 0.5892(3) 0.4293(3) 0.2041(2) 0.0416(16) Uani 1 1 d . . . . .
H98A H 0.588130 0.435397 0.173500 0.062 Uiso 1 1 calc R U . . .
H98B H 0.566078 0.451536 0.208467 0.062 Uiso 1 1 calc R U . . .
H98C H 0.580388 0.394360 0.206017 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6057(3) 0.7056(2) 0.0212(2) 0.0368(15) Uani 1 1 d . . . . .
C26 C 0.8059(3) 0.7388(2) 0.3969(2) 0.0334(14) Uani 1 1 d . . . . .
H26A H 0.814237 0.774861 0.401122 0.040 Uiso 1 1 calc R U . . .
H26B H 0.791552 0.731206 0.363239 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4877(2) 0.6164(2) 0.0130(2) 0.0341(14) Uani 1 1 d . . . . .
H40 H 0.486588 0.633463 0.038522 0.041 Uiso 1 1 calc R U . . .
C56 C 0.7330(3) 0.6319(3) 0.4965(3) 0.0407(16) Uani 1 1 d . . . . .
H56 H 0.706374 0.616598 0.471437 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6448(3) 0.7278(3) 0.0614(2) 0.0386(15) Uani 1 1 d . . . . .
C87 C 0.6887(2) 0.6910(2) 0.2808(2) 0.0325(14) Uani 1 1 d . . . . .
H87 H 0.691730 0.660394 0.296898 0.039 Uiso 1 1 calc R U . . .
C70 C 0.9198(3) 0.7669(3) 0.4024(2) 0.0359(14) Uani 1 1 d . . . . .
H70 H 0.912303 0.791542 0.419623 0.043 Uiso 1 1 calc R U . . .
C52 C 0.8083(3) 0.6806(3) 0.5261(2) 0.0371(15) Uani 1 1 d . . . . .
H52 H 0.832370 0.698158 0.520748 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6906(3) 0.7147(2) 0.0610(2) 0.0389(16) Uani 1 1 d . . . . .
C35 C 0.8342(3) 0.5899(3) 0.1309(3) 0.0450(17) Uani 1 1 d . . . . .
H35 H 0.855990 0.616494 0.146249 0.054 Uiso 1 1 calc R U . . .
C71 C 0.9489(3) 0.7791(3) 0.3802(2) 0.0393(15) Uani 1 1 d . . . . .
H71 H 0.961012 0.812156 0.382254 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9036(3) 0.5827(3) 0.4585(2) 0.0386(15) Uani 1 1 d . . . . .
C85 C 0.8226(3) 0.6920(2) 0.2130(2) 0.0353(14) Uani 1 1 d . . . . .
H85 H 0.813625 0.664427 0.192223 0.042 Uiso 1 1 calc R U . . .
C73 C 0.9416(3) 0.6932(3) 0.3506(2) 0.0380(15) Uani 1 1 d . . . . .
H73 H 0.948804 0.668572 0.333087 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8047(2) 0.6289(2) 0.3573(2) 0.0286(13) Uani 1 1 d . . . . .
C53 C 0.8120(3) 0.6780(3) 0.5717(2) 0.0434(17) Uani 1 1 d . . . . .
H53 H 0.838597 0.693424 0.596727 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6653(2) 0.5297(2) 0.1018(2) 0.0315(13) Uani 1 1 d . . . . .
H23A H 0.671152 0.493881 0.098047 0.038 Uiso 1 1 calc R U . . .
H23B H 0.685242 0.538983 0.134716 0.038 Uiso 1 1 calc R U . . .
C83 C 0.8696(3) 0.7683(3) 0.2414(2) 0.0388(15) Uani 1 1 d . . . . .
C58 C 0.6656(3) 0.6643(3) 0.3875(2) 0.0373(15) Uani 1 1 d . . . . .
H58 H 0.670301 0.692637 0.406833 0.045 Uiso 1 1 calc R U . . .
C82 C 0.8475(3) 0.7733(3) 0.2716(2) 0.0394(16) Uani 1 1 d . . . . .
H82 H 0.854848 0.801291 0.291841 0.047 Uiso 1 1 calc R U . . .
C72 C 0.9603(3) 0.7420(3) 0.3545(2) 0.0411(16) Uani 1 1 d . . . . .
H72 H 0.980602 0.750227 0.340064 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8205(3) 0.5020(3) 0.1076(2) 0.0438(17) Uani 1 1 d . . . . .
H37 H 0.832834 0.469563 0.107034 0.053 Uiso 1 1 calc R U . . .
C92 C 0.6393(3) 0.8662(3) 0.2604(3) 0.052(2) Uani 1 1 d . . . . .
H92A H 0.617002 0.864596 0.227187 0.079 Uiso 1 1 calc R U . . .
H92B H 0.671816 0.875714 0.264389 0.079 Uiso 1 1 calc R U . . .
H92C H 0.627407 0.891036 0.275462 0.079 Uiso 1 1 calc R U . . .
C77 C 0.8761(3) 0.5128(2) 0.2451(2) 0.0346(14) Uani 1 1 d . . . . .
C78 C 0.8260(3) 0.5052(2) 0.2166(2) 0.0346(14) Uani 1 1 d . . . . .
H78 H 0.815175 0.475843 0.198239 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6106(2) 0.5381(2) 0.0887(2) 0.0327(14) Uani 1 1 d . . . . .
H24A H 0.604313 0.529671 0.115680 0.039 Uiso 1 1 calc R U . . .
H24B H 0.590669 0.515480 0.062804 0.039 Uiso 1 1 calc R U . . .
C84 C 0.8565(3) 0.7266(2) 0.2108(2) 0.0353(14) Uani 1 1 d . . . . .
H84 H 0.870086 0.722120 0.189567 0.042 Uiso 1 1 calc R U . . .
C67 C 0.9013(3) 0.8021(3) 0.5397(2) 0.0388(15) Uani 1 1 d . . . . .
H67 H 0.887423 0.830489 0.547176 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8355(3) 0.5561(3) 0.4684(2) 0.0381(15) Uani 1 1 d . . . . .
C41 C 0.4444(3) 0.6106(3) -0.0287(2) 0.0379(15) Uani 1 1 d . . . . .
H41 H 0.414645 0.624085 -0.031133 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7699(3) 0.5100(3) 0.0871(2) 0.0399(16) Uani 1 1 d . . . . .
H38 H 0.748330 0.483071 0.072155 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5724(3) 0.6889(3) 0.1720(2) 0.0394(15) Uani 1 1 d . . . . .
H47 H 0.583148 0.720082 0.187221 0.047 Uiso 1 1 calc R U . . .
C95 C 0.6589(3) 0.4846(2) 0.2411(2) 0.0323(14) Uani 1 1 d . . . . .
C3 C 0.6803(3) 0.6844(3) 0.0203(2) 0.0401(16) Uani 1 1 d . . . . .
C81 C 0.8148(3) 0.7367(2) 0.2717(2) 0.0340(14) Uani 1 1 d . . . . .
H81 H 0.800720 0.740374 0.292716 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5419(3) 0.6579(3) 0.1836(2) 0.0439(17) Uani 1 1 d . . . . .
H48 H 0.532776 0.667930 0.207104 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6185(3) 0.6502(3) 0.3560(2) 0.0404(16) Uani 1 1 d . . . . .
H59 H 0.591415 0.669344 0.354003 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8726(3) 0.5541(2) 0.4180(2) 0.0372(15) Uani 1 1 d . . . . .
C55 C 0.7361(3) 0.6292(3) 0.5420(3) 0.0429(17) Uani 1 1 d . . . . .
H55 H 0.711742 0.612093 0.547167 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7758(3) 0.6520(3) 0.5798(3) 0.0460(18) Uani 1 1 d . . . . .
H54 H 0.778105 0.649962 0.610274 0.055 Uiso 1 1 calc R U . . .
C80 C 0.9581(3) 0.4802(3) 0.2788(3) 0.0518(19) Uani 1 1 d . . . . .
H80A H 0.976592 0.452510 0.274326 0.078 Uiso 1 1 calc R U . . .
H80B H 0.971965 0.512121 0.275292 0.078 Uiso 1 1 calc R U . . .
H80C H 0.959695 0.478223 0.309948 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8299(3) 0.5381(3) 0.4232(2) 0.0395(16) Uani 1 1 d . . . . .
C49 C 0.5248(3) 0.6117(3) 0.1599(2) 0.0420(16) Uani 1 1 d . . . . .
H49 H 0.504190 0.590964 0.167566 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6384(3) 0.7671(3) 0.0931(3) 0.0492(19) Uani 1 1 d . . . . .
H10A H 0.607095 0.761925 0.093941 0.074 Uiso 1 1 calc R U . . .
H10B H 0.639190 0.800600 0.080991 0.074 Uiso 1 1 calc R U . . .
H10C H 0.664872 0.763880 0.124511 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9048(3) 0.6025(3) 0.5405(2) 0.0465(18) Uani 1 1 d . . . . .
H20A H 0.920022 0.635182 0.542289 0.070 Uiso 1 1 calc R U . . .
H20B H 0.929681 0.578275 0.559556 0.070 Uiso 1 1 calc R U . . .
H20C H 0.880040 0.605330 0.551982 0.070 Uiso 1 1 calc R U . . .
C66 C 0.9475(3) 0.7851(3) 0.5720(2) 0.0404(16) Uani 1 1 d . . . . .
H66 H 0.964252 0.801383 0.601066 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8531(3) 0.5417(3) 0.1289(3) 0.0477(18) Uani 1 1 d . . . . .
H36 H 0.887275 0.536379 0.141720 0.057 Uiso 1 1 calc R U . . .
C21 C 0.9566(3) 0.5960(3) 0.4713(3) 0.0484(18) Uani 1 1 d . . . . .
H21A H 0.957809 0.619472 0.448304 0.073 Uiso 1 1 calc R U . . .
H21B H 0.974602 0.565532 0.471617 0.073 Uiso 1 1 calc R U . . .
H21C H 0.971416 0.611564 0.502116 0.073 Uiso 1 1 calc R U . . .
C28 C 0.6785(3) 0.5425(3) -0.0250(3) 0.0501(19) Uani 1 1 d . . . . .
H28 H 0.700410 0.569537 -0.019943 0.060 Uiso 1 1 calc R U . . .
C61 C 0.6509(3) 0.5787(3) 0.3306(2) 0.0410(16) Uani 1 1 d . . . . .
H61 H 0.645991 0.549688 0.312038 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8851(3) 0.5374(3) 0.3790(3) 0.0484(19) Uani 1 1 d . . . . .
H22A H 0.855584 0.537598 0.349415 0.073 Uiso 1 1 calc R U . . .
H22B H 0.898692 0.503472 0.385387 0.073 Uiso 1 1 calc R U . . .
H22C H 0.909147 0.560384 0.377026 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5516(3) 0.7158(3) 0.0058(3) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.532072 0.693421 -0.019915 0.085 Uiso 1 1 calc R U . . .
H11B H 0.544239 0.750673 -0.004463 0.085 Uiso 1 1 calc R U . . .
H11C H 0.543702 0.709934 0.031917 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6144(3) 0.4608(3) -0.0414(3) 0.0508(19) Uani 1 1 d . . . . .
H31 H 0.592792 0.433386 -0.046700 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6106(3) 0.6075(3) 0.3269(2) 0.0417(16) Uani 1 1 d . . . . .
H60 H 0.578603 0.598501 0.305181 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8041(3) 0.5395(3) 0.4914(3) 0.0485(18) Uani 1 1 d . . . . .
H19A H 0.808903 0.562276 0.517021 0.073 Uiso 1 1 calc R U . . .
H19B H 0.813294 0.505450 0.503523 0.073 Uiso 1 1 calc R U . . .
H19C H 0.769800 0.539946 0.468610 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5999(4) 0.6551(3) -0.0528(2) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.614750 0.622978 -0.054004 0.085 Uiso 1 1 calc R U . . .
H12B H 0.601649 0.677900 -0.075973 0.085 Uiso 1 1 calc R U . . .
H12C H 0.565716 0.649806 -0.059473 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7399(3) 0.7362(3) 0.0941(3) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.743439 0.734762 0.125967 0.082 Uiso 1 1 calc R U . . .
H9B H 0.742069 0.771029 0.085668 0.082 Uiso 1 1 calc R U . . .
H9C H 0.765821 0.716517 0.091834 0.082 Uiso 1 1 calc R U . . .
C86 C 0.9256(3) 0.8013(3) 0.2127(3) 0.059(2) Uani 1 1 d . . . . .
H86A H 0.900960 0.800207 0.180294 0.088 Uiso 1 1 calc R U . . .
H86B H 0.945080 0.770606 0.220146 0.088 Uiso 1 1 calc R U . . .
H86C H 0.946884 0.830324 0.217305 0.088 Uiso 1 1 calc R U . . .
O03W O 0.8918(3) 0.5694(4) 0.0392(3) 0.099(3) Uani 1 1 d . . . . .
C30 C 0.6288(4) 0.4750(3) -0.0755(3) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.616495 0.457761 -0.104294 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7929(4) 0.4988(3) 0.3934(3) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.765178 0.498435 0.400912 0.081 Uiso 1 1 calc R U . . .
H18B H 0.808408 0.465732 0.399601 0.081 Uiso 1 1 calc R U . . .
H18C H 0.781605 0.507056 0.360438 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7177(4) 0.6720(3) 0.0021(3) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.745398 0.654321 0.026266 0.087 Uiso 1 1 calc R U . . .
H8B H 0.729187 0.703003 -0.006103 0.087 Uiso 1 1 calc R U . . .
H8C H 0.702612 0.650605 -0.025447 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6612(4) 0.5146(3) -0.0669(3) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.671953 0.523155 -0.089593 0.071 Uiso 1 1 calc R U . . .
F041 F 0.5210(4) 0.8787(3) 0.1186(6) 0.197(7) Uani 1 1 d . . . . .
C042 C 0.9335(4) 0.5451(5) 0.0423(6) 0.107(5) Uani 1 1 d . . . . .
H04A H 0.949221 0.563698 0.025742 0.129 Uiso 1 1 calc R U . . .
H04B H 0.926459 0.510457 0.030254 0.129 Uiso 1 1 calc R U . . .
C043 C 0.7882(4) 0.8570(3) 0.1759(4) 0.072(3) Uani 1 1 d . . . . .
H04K H 0.793738 0.820392 0.178193 0.086 Uiso 1 1 calc R U . . .
H04L H 0.807001 0.871505 0.207228 0.086 Uiso 1 1 calc R U . . .
C044 C 0.9105(5) 0.6718(5) 0.0984(5) 0.097(4) Uani 1 1 d . . . . .
H04O H 0.937027 0.671493 0.130412 0.116 Uiso 1 1 calc R U . . .
H04P H 0.896247 0.637733 0.091072 0.116 Uiso 1 1 calc R U . . .
C045 C 0.9691(5) 0.5465(10) 0.1029(6) 0.188(12) Uani 1 1 d . . . . .
H04C H 1.000193 0.529652 0.110818 0.282 Uiso 1 1 calc R U . . .
H04D H 0.951685 0.529220 0.118138 0.282 Uiso 1 1 calc R U . . .
H04E H 0.975069 0.581301 0.113556 0.282 Uiso 1 1 calc R U . . .
C046 C 0.8607(7) 0.5881(6) -0.0088(4) 0.122(6) Uani 1 1 d . . . . .
H04F H 0.881129 0.609473 -0.018334 0.146 Uiso 1 1 calc R U . . .
H04G H 0.850454 0.558847 -0.029894 0.146 Uiso 1 1 calc R U . . .
C048 C 0.8173(5) 0.6163(8) -0.0161(5) 0.128(7) Uani 1 1 d . . . . .
H04H H 0.797588 0.621667 -0.049448 0.192 Uiso 1 1 calc R U . . .
H04I H 0.826767 0.648651 -0.000296 0.192 Uiso 1 1 calc R U . . .
H04J H 0.798285 0.597457 -0.003486 0.192 Uiso 1 1 calc R U . . .
C049 C 0.5275(9) 0.8279(8) 0.3266(9) 0.180(10) Uani 1 1 d . . . . .
H04M H 0.527224 0.826214 0.357391 0.216 Uiso 1 1 calc R U . . .
H04N H 0.493409 0.832629 0.303021 0.216 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2590 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5630 '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 N1 176.5(2) . . ?
N2 Ru1 N5 89.1(2) . . ?
N1 Ru1 N5 88.8(2) . . ?
N2 Ru1 N3 89.4(2) . . ?
N1 Ru1 N3 92.9(2) . . ?
N5 Ru1 N3 176.3(2) . . ?
N2 Ru1 N4 93.0(2) . . ?
N1 Ru1 N4 89.7(2) . . ?
N5 Ru1 N4 89.0(2) . . ?
N3 Ru1 N4 87.8(2) . . ?
N2 Ru1 N6 87.4(2) . . ?
N1 Ru1 N6 90.0(2) . . ?
N5 Ru1 N6 94.9(2) . . ?
N3 Ru1 N6 88.4(2) . . ?
N4 Ru1 N6 176.1(2) . . ?
C1 Fe1 C4 91.9(3) . . ?
C1 Fe1 C7 157.0(3) . . ?
C4 Fe1 C7 65.2(3) . . ?
C1 Fe1 C3 122.5(3) . . ?
C4 Fe1 C3 38.8(3) . . ?
C7 Fe1 C3 39.2(3) . . ?
C1 Fe1 C5 96.0(3) . . ?
C4 Fe1 C5 38.8(3) . . ?
C7 Fe1 C5 64.8(3) . . ?
C3 Fe1 C5 65.0(3) . . ?
C1 Fe1 C6 130.3(3) . . ?
C4 Fe1 C6 64.9(3) . . ?
C7 Fe1 C6 38.7(3) . . ?
C3 Fe1 C6 65.1(3) . . ?
C5 Fe1 C6 38.5(3) . . ?
C1 Fe1 P2 90.4(2) . . ?
C4 Fe1 P2 151.8(2) . . ?
C7 Fe1 P2 108.3(2) . . ?
C3 Fe1 P2 146.9(2) . . ?
C5 Fe1 P2 113.1(2) . . ?
C6 Fe1 P2 92.63(19) . . ?
C1 Fe1 P1 86.68(19) . . ?
C4 Fe1 P1 122.8(2) . . ?
C7 Fe1 P1 107.5(2) . . ?
C3 Fe1 P1 98.0(2) . . ?
C5 Fe1 P1 161.3(2) . . ?
C6 Fe1 P1 142.99(19) . . ?
P2 Fe1 P1 85.32(7) . . ?
C2 Fe2 C16 120.0(3) . . ?
C2 Fe2 C17 90.8(3) . . ?
C16 Fe2 C17 38.7(3) . . ?
C2 Fe2 C15 155.6(3) . . ?
C16 Fe2 C15 38.7(3) . . ?
C17 Fe2 C15 64.8(2) . . ?
C2 Fe2 C13 97.0(3) . . ?
C16 Fe2 C13 65.1(3) . . ?
C17 Fe2 C13 38.8(3) . . ?
C15 Fe2 C13 65.0(3) . . ?
C2 Fe2 C14 132.7(3) . . ?
C16 Fe2 C14 64.5(3) . . ?
C17 Fe2 C14 64.4(3) . . ?
C15 Fe2 C14 38.5(3) . . ?
C13 Fe2 C14 38.6(2) . . ?
C2 Fe2 P3 93.31(19) . . ?
C16 Fe2 P3 146.65(19) . . ?
C17 Fe2 P3 151.4(2) . . ?
C15 Fe2 P3 108.51(19) . . ?
C13 Fe2 P3 112.7(2) . . ?
C14 Fe2 P3 92.7(2) . . ?
C2 Fe2 P4 86.67(19) . . ?
C16 Fe2 P4 97.9(2) . . ?
C17 Fe2 P4 124.0(2) . . ?
C15 Fe2 P4 105.7(2) . . ?
C13 Fe2 P4 162.1(2) . . ?
C14 Fe2 P4 140.58(19) . . ?
P3 Fe2 P4 84.43(7) . . ?
C57 P3 C51 102.3(3) . . ?
C57 P3 C25 102.9(3) . . ?
C51 P3 C25 102.9(3) . . ?
C57 P3 Fe2 118.3(2) . . ?
C51 P3 Fe2 119.0(2) . . ?
C25 P3 Fe2 109.2(2) . . ?
C26 P4 C69 104.0(3) . . ?
C26 P4 C63 103.4(3) . . ?
C69 P4 C63 100.0(3) . . ?
C26 P4 Fe2 104.1(2) . . ?
C69 P4 Fe2 119.2(2) . . ?
C63 P4 Fe2 123.7(2) . . ?
C45 P2 C39 101.6(3) . . ?
C45 P2 C24 102.7(3) . . ?
C39 P2 C24 101.6(3) . . ?
C45 P2 Fe1 119.0(2) . . ?
C39 P2 Fe1 119.8(2) . . ?
C24 P2 Fe1 109.5(2) . . ?
C33 P1 C23 102.5(3) . . ?
C33 P1 C27 100.1(3) . . ?
C23 P1 C27 102.7(3) . . ?
C33 P1 Fe1 120.1(2) . . ?
C23 P1 Fe1 104.7(2) . . ?
C27 P1 Fe1 123.8(2) . . ?
F011 P008 F00W 93.5(4) . . ?
F011 P008 F00Q 90.5(3) . . ?
F00W P008 F00Q 89.6(3) . . ?
F011 P008 F01D 175.8(4) . . ?
F00W P008 F01D 90.4(4) . . ?
F00Q P008 F01D 91.2(4) . . ?
F011 P008 F00M 90.9(3) . . ?
F00W P008 F00M 91.8(3) . . ?
F00Q P008 F00M 177.9(3) . . ?
F01D P008 F00M 87.3(3) . . ?
F011 P008 F00L 87.7(3) . . ?
F00W P008 F00L 178.8(4) . . ?
F00Q P008 F00L 90.1(3) . . ?
F01D P008 F00L 88.5(3) . . ?
F00M P008 F00L 88.4(3) . . ?
F012 P009 F012 88.2(5) . 2_755 ?
F012 P009 F015 88.7(4) . . ?
F012 P009 F015 91.4(4) 2_755 . ?
F012 P009 F015 91.4(4) . 2_755 ?
F012 P009 F015 88.7(4) 2_755 2_755 ?
F015 P009 F015 179.8(5) . 2_755 ?
F012 P009 F01B 90.9(4) . 2_755 ?
F012 P009 F01B 178.9(4) 2_755 2_755 ?
F015 P009 F01B 89.2(4) . 2_755 ?
F015 P009 F01B 90.7(4) 2_755 2_755 ?
F012 P009 F01B 178.9(4) . . ?
F012 P009 F01B 90.9(4) 2_755 . ?
F015 P009 F01B 90.7(4) . . ?
F015 P009 F01B 89.2(4) 2_755 . ?
F01B P009 F01B 89.9(7) 2_755 . ?
F041 P00A F01V 176.9(7) . . ?
F041 P00A F018 89.8(6) . . ?
F01V P00A F018 93.3(5) . . ?
F041 P00A F01G 89.0(6) . . ?
F01V P00A F01G 88.0(5) . . ?
F018 P00A F01G 178.6(5) . . ?
F041 P00A F017 88.9(6) . . ?
F01V P00A F017 90.4(4) . . ?
F018 P00A F017 88.0(3) . . ?
F01G P00A F017 91.5(3) . . ?
F041 P00A F00T 91.7(6) . . ?
F01V P00A F00T 89.0(3) . . ?
F018 P00A F00T 91.9(3) . . ?
F01G P00A F00T 88.6(3) . . ?
F017 P00A F00T 179.4(4) . . ?
F00K P00B F00O 90.0(2) . 2_655 ?
F00K P00B F00O 90.0(2) . . ?
F00O P00B F00O 179.9(4) 2_655 . ?
F00K P00B F00P 90.3(2) . 2_655 ?
F00O P00B F00P 90.3(3) 2_655 2_655 ?
F00O P00B F00P 89.7(3) . 2_655 ?
F00K P00B F00P 90.3(2) . . ?
F00O P00B F00P 89.7(3) 2_655 . ?
F00O P00B F00P 90.3(3) . . ?
F00P P00B F00P 179.5(4) 2_655 . ?
F00K P00B F00I 180.0 . . ?
F00O P00B F00I 90.0(2) 2_655 . ?
F00O P00B F00I 90.0(2) . . ?
F00P P00B F00I 89.7(2) 2_655 . ?
F00P P00B F00I 89.7(2) . . ?
C95 O4 C98 118.4(5) . . ?
C89 O3 C92 117.2(6) . . ?
C77 O1 C80 117.6(6) . . ?
C83 O2 C86 117.9(6) . . ?
C2 N2 Ru1 175.0(5) . . ?
C97 N6 C93 116.9(5) . . ?
C97 N6 Ru1 125.1(4) . . ?
C93 N6 Ru1 117.6(4) . . ?
C87 N5 C91 117.0(5) . . ?
C87 N5 Ru1 121.9(4) . . ?
C91 N5 Ru1 120.1(4) . . ?
C1 N1 Ru1 175.3(5) . . ?
C75 N3 C79 116.7(6) . . ?
C75 N3 Ru1 120.2(4) . . ?
C79 N3 Ru1 123.1(4) . . ?
C85 N4 C81 116.4(6) . . ?
C85 N4 Ru1 119.8(4) . . ?
C81 N4 Ru1 123.7(5) . . ?
C38 C33 C34 118.8(6) . . ?
C38 C33 P1 120.9(5) . . ?
C34 C33 P1 120.3(5) . . ?
C62 C57 C58 118.5(6) . . ?
C62 C57 P3 121.2(5) . . ?
C58 C57 P3 120.3(5) . . ?
C46 C45 C50 119.1(6) . . ?
C46 C45 P2 120.7(5) . . ?
C50 C45 P2 120.2(5) . . ?
C74 C69 C70 118.7(6) . . ?
C74 C69 P4 121.5(5) . . ?
C70 C69 P4 119.8(5) . . ?
C64 C63 C68 118.0(6) . . ?
C64 C63 P4 119.9(5) . . ?
C68 C63 P4 122.1(5) . . ?
C16 C15 C14 107.8(6) . . ?
C16 C15 C20 126.0(7) . . ?
C14 C15 C20 124.8(6) . . ?
C16 C15 Fe2 70.0(4) . . ?
C14 C15 Fe2 71.9(4) . . ?
C20 C15 Fe2 134.0(5) . . ?
N6 C97 C96 123.8(6) . . ?
C63 C64 C65 121.6(6) . . ?
C73 C74 C69 121.7(6) . . ?
C26 C25 P3 110.7(4) . . ?
C93 C94 C95 120.7(6) . . ?
C43 C44 C39 120.4(7) . . ?
C91 C90 C89 118.1(6) . . ?
C67 C68 C63 119.8(6) . . ?
C32 C27 C28 118.1(6) . . ?
C32 C27 P1 122.5(5) . . ?
C28 C27 P1 119.4(5) . . ?
C61 C62 C57 120.9(7) . . ?
C97 C96 C95 118.7(6) . . ?
N3 C75 C76 124.7(6) . . ?
C94 C93 N6 122.5(6) . . ?
C77 C76 C75 117.6(6) . . ?
C56 C51 C52 119.0(6) . . ?
C56 C51 P3 122.6(5) . . ?
C52 C51 P3 118.2(5) . . ?
C35 C34 C33 120.0(7) . . ?
C66 C65 C64 119.8(7) . . ?
C27 C32 C31 121.2(7) . . ?
C45 C46 C47 120.6(7) . . ?
N5 C91 C90 123.9(6) . . ?
C49 C50 C45 120.0(7) . . ?
C87 C88 C89 119.2(6) . . ?
C40 C39 C44 118.8(6) . . ?
C40 C39 P2 123.7(5) . . ?
C44 C39 P2 117.5(5) . . ?
N1 C1 Fe1 177.3(6) . . ?
N3 C79 C78 122.8(6) . . ?
C6 C7 C3 108.2(6) . . ?
C6 C7 C12 126.0(7) . . ?
C3 C7 C12 124.8(7) . . ?
C6 C7 Fe1 71.5(4) . . ?
C3 C7 Fe1 70.7(4) . . ?
C12 C7 Fe1 132.5(5) . . ?
O3 C89 C90 126.1(6) . . ?
O3 C89 C88 115.6(6) . . ?
C90 C89 C88 118.4(6) . . ?
C41 C42 C43 119.7(6) . . ?
C44 C43 C42 120.3(6) . . ?
C5 C6 C7 107.7(6) . . ?
C5 C6 C11 124.5(7) . . ?
C7 C6 C11 127.3(7) . . ?
C5 C6 Fe1 70.2(4) . . ?
C7 C6 Fe1 69.8(4) . . ?
C11 C6 Fe1 131.4(5) . . ?
C25 C26 P4 109.5(4) . . ?
C39 C40 C41 121.1(6) . . ?
C51 C56 C55 120.7(7) . . ?
C6 C5 C4 108.4(6) . . ?
C6 C5 C10 125.2(7) . . ?
C4 C5 C10 125.2(7) . . ?
C6 C5 Fe1 71.3(4) . . ?
C4 C5 Fe1 70.1(4) . . ?
C10 C5 Fe1 134.0(5) . . ?
N5 C87 C88 123.2(6) . . ?
C71 C70 C69 119.8(6) . . ?
C53 C52 C51 120.8(7) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 C9 124.6(7) . . ?
C3 C4 C9 126.4(7) . . ?
C5 C4 Fe1 71.1(4) . . ?
C3 C4 Fe1 71.0(4) . . ?
C9 C4 Fe1 130.5(5) . . ?
C34 C35 C36 120.9(7) . . ?
C70 C71 C72 120.2(7) . . ?
C17 C16 C15 108.3(6) . . ?
C17 C16 C21 124.2(6) . . ?
C15 C16 C21 125.7(6) . . ?
C17 C16 Fe2 70.8(4) . . ?
C15 C16 Fe2 71.4(4) . . ?
C21 C16 Fe2 135.7(5) . . ?
N4 C85 C84 124.4(6) . . ?
C74 C73 C72 119.4(6) . . ?
N2 C2 Fe2 177.8(6) . . ?
C52 C53 C54 119.8(7) . . ?
C24 C23 P1 109.8(4) . . ?
O2 C83 C82 116.5(6) . . ?
O2 C83 C84 125.3(7) . . ?
C82 C83 C84 118.2(6) . . ?
C59 C58 C57 120.5(7) . . ?
C81 C82 C83 119.6(6) . . ?
C73 C72 C71 120.2(7) . . ?
C38 C37 C36 120.8(7) . . ?
O1 C77 C78 117.3(6) . . ?
O1 C77 C76 124.1(6) . . ?
C78 C77 C76 118.6(6) . . ?
C79 C78 C77 119.5(6) . . ?
C23 C24 P2 111.1(4) . . ?
C85 C84 C83 118.1(6) . . ?
C66 C67 C68 121.7(6) . . ?
C15 C14 C13 107.9(6) . . ?
C15 C14 C19 126.9(6) . . ?
C13 C14 C19 124.3(7) . . ?
C15 C14 Fe2 69.6(4) . . ?
C13 C14 Fe2 69.6(4) . . ?
C19 C14 Fe2 134.6(5) . . ?
C42 C41 C40 119.8(7) . . ?
C37 C38 C33 120.2(7) . . ?
C48 C47 C46 120.2(7) . . ?
O4 C95 C94 116.7(6) . . ?
O4 C95 C96 125.9(6) . . ?
C94 C95 C96 117.4(6) . . ?
C4 C3 C7 107.3(6) . . ?
C4 C3 C8 124.2(7) . . ?
C7 C3 C8 127.4(7) . . ?
C4 C3 Fe1 70.1(4) . . ?
C7 C3 Fe1 70.1(4) . . ?
C8 C3 Fe1 134.7(5) . . ?
N4 C81 C82 123.2(6) . . ?
C47 C48 C49 119.8(7) . . ?
C58 C59 C60 120.6(7) . . ?
C16 C17 C13 108.5(6) . . ?
C16 C17 C22 126.2(7) . . ?
C13 C17 C22 124.9(7) . . ?
C16 C17 Fe2 70.5(4) . . ?
C13 C17 Fe2 71.2(4) . . ?
C22 C17 Fe2 130.0(5) . . ?
C56 C55 C54 120.1(7) . . ?
C55 C54 C53 119.6(6) . . ?
C17 C13 C14 107.4(6) . . ?
C17 C13 C18 125.6(7) . . ?
C14 C13 C18 125.3(7) . . ?
C17 C13 Fe2 70.0(4) . . ?
C14 C13 Fe2 71.8(4) . . ?
C18 C13 Fe2 135.1(5) . . ?
C50 C49 C48 120.2(7) . . ?
C67 C66 C65 118.9(6) . . ?
C37 C36 C35 119.1(7) . . ?
C27 C28 C29 119.6(7) . . ?
C60 C61 C62 120.1(7) . . ?
C30 C31 C32 119.7(7) . . ?
C61 C60 C59 119.4(7) . . ?
C042 O03W C046 112.3(12) . . ?
C29 C30 C31 119.6(7) . . ?
C30 C29 C28 121.6(8) . . ?
O03W C042 C045 99.8(11) . . ?
Cl00 C043 Cl2 112.2(5) . . ?
Cl3 C044 Cl4 109.4(7) . . ?
C048 C046 O03W 117.7(13) . . ?
Cl5 C049 Cl1 115.3(10) . . ?
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 2.008(5) . ?
Ru1 N1 2.025(5) . ?
Ru1 N5 2.090(5) . ?
Ru1 N3 2.101(6) . ?
Ru1 N4 2.102(6) . ?
Ru1 N6 2.118(5) . ?
Fe1 C1 1.873(6) . ?
Fe1 C4 2.130(6) . ?
Fe1 C7 2.133(7) . ?
Fe1 C3 2.141(6) . ?
Fe1 C5 2.142(7) . ?
Fe1 C6 2.157(7) . ?
Fe1 P2 2.2090(19) . ?
Fe1 P1 2.2269(19) . ?
Fe2 C2 1.875(6) . ?
Fe2 C16 2.133(7) . ?
Fe2 C17 2.137(6) . ?
Fe2 C15 2.151(6) . ?
Fe2 C13 2.153(7) . ?
Fe2 C14 2.182(6) . ?
Fe2 P3 2.2351(19) . ?
Fe2 P4 2.2480(18) . ?
P3 C57 1.826(7) . ?
P3 C51 1.832(6) . ?
P3 C25 1.866(7) . ?
P4 C26 1.829(6) . ?
P4 C69 1.830(6) . ?
P4 C63 1.837(6) . ?
P2 C45 1.837(6) . ?
P2 C39 1.850(6) . ?
P2 C24 1.868(6) . ?
P1 C33 1.832(7) . ?
P1 C23 1.838(6) . ?
P1 C27 1.843(7) . ?
P008 F011 1.562(5) . ?
P008 F00W 1.572(5) . ?
P008 F00Q 1.578(5) . ?
P008 F01D 1.583(6) . ?
P008 F00M 1.596(5) . ?
P008 F00L 1.597(4) . ?
P009 F012 1.570(6) . ?
P009 F012 1.570(6) 2_755 ?
P009 F015 1.575(6) . ?
P009 F015 1.575(6) 2_755 ?
P009 F01B 1.576(6) 2_755 ?
P009 F01B 1.576(6) . ?
P00A F041 1.540(8) . ?
P00A F01V 1.552(6) . ?
P00A F018 1.559(6) . ?
P00A F01G 1.567(6) . ?
P00A F017 1.575(6) . ?
P00A F00T 1.589(5) . ?
P00B F00K 1.590(7) . ?
P00B F00O 1.593(5) 2_655 ?
P00B F00O 1.593(5) . ?
P00B F00P 1.606(5) 2_655 ?
P00B F00P 1.606(5) . ?
P00B F00I 1.616(7) . ?
Cl00 C043 1.742(11) . ?
Cl1 C049 1.79(2) . ?
Cl2 C043 1.752(12) . ?
Cl3 C044 1.739(14) . ?
Cl4 C044 1.788(14) . ?
Cl5 C049 1.70(2) . ?
O4 C95 1.338(8) . ?
O4 C98 1.434(8) . ?
O3 C89 1.335(8) . ?
O3 C92 1.461(9) . ?
O1 C77 1.335(8) . ?
O1 C80 1.430(9) . ?
O2 C83 1.349(8) . ?
O2 C86 1.436(10) . ?
N2 C2 1.180(8) . ?
N6 C97 1.324(8) . ?
N6 C93 1.369(8) . ?
N5 C87 1.334(8) . ?
N5 C91 1.351(8) . ?
N1 C1 1.190(8) . ?
N3 C75 1.323(8) . ?
N3 C79 1.352(8) . ?
N4 C85 1.334(9) . ?
N4 C81 1.349(8) . ?
C33 C38 1.394(10) . ?
C33 C34 1.411(10) . ?
C57 C62 1.392(10) . ?
C57 C58 1.404(10) . ?
C45 C46 1.379(9) . ?
C45 C50 1.414(9) . ?
C69 C74 1.384(9) . ?
C69 C70 1.409(9) . ?
C63 C64 1.387(9) . ?
C63 C68 1.403(9) . ?
C15 C16 1.419(10) . ?
C15 C14 1.429(10) . ?
C15 C20 1.508(9) . ?
C97 C96 1.380(9) . ?
C64 C65 1.398(9) . ?
C74 C73 1.371(10) . ?
C25 C26 1.527(9) . ?
C94 C93 1.346(9) . ?
C94 C95 1.381(10) . ?
C44 C43 1.378(10) . ?
C44 C39 1.398(9) . ?
C90 C91 1.380(9) . ?
C90 C89 1.388(9) . ?
C68 C67 1.390(9) . ?
C27 C32 1.389(10) . ?
C27 C28 1.389(10) . ?
C62 C61 1.387(10) . ?
C96 C95 1.394(9) . ?
C75 C76 1.390(10) . ?
C76 C77 1.386(9) . ?
C51 C56 1.384(10) . ?
C51 C52 1.394(10) . ?
C34 C35 1.365(10) . ?
C65 C66 1.384(10) . ?
C32 C31 1.391(10) . ?
C46 C47 1.389(9) . ?
C50 C49 1.378(10) . ?
C88 C87 1.375(9) . ?
C88 C89 1.394(9) . ?
C39 C40 1.379(10) . ?
C79 C78 1.374(9) . ?
C7 C6 1.422(10) . ?
C7 C3 1.435(11) . ?
C7 C12 1.507(10) . ?
C42 C41 1.382(10) . ?
C42 C43 1.390(10) . ?
C6 C5 1.416(10) . ?
C6 C11 1.499(11) . ?
C40 C41 1.387(9) . ?
C56 C55 1.390(10) . ?
C5 C4 1.419(11) . ?
C5 C10 1.499(10) . ?
C70 C71 1.372(10) . ?
C52 C53 1.387(9) . ?
C4 C3 1.419(10) . ?
C4 C9 1.491(10) . ?
C35 C36 1.396(11) . ?
C71 C72 1.398(10) . ?
C16 C17 1.416(10) . ?
C16 C21 1.498(11) . ?
C85 C84 1.384(9) . ?
C73 C72 1.378(10) . ?
C53 C54 1.397(11) . ?
C23 C24 1.519(9) . ?
C83 C82 1.381(10) . ?
C83 C84 1.391(10) . ?
C58 C59 1.371(10) . ?
C82 C81 1.373(10) . ?
C37 C38 1.378(11) . ?
C37 C36 1.380(11) . ?
C77 C78 1.381(10) . ?
C67 C66 1.380(11) . ?
C14 C13 1.432(9) . ?
C14 C19 1.480(10) . ?
C47 C48 1.384(11) . ?
C3 C8 1.501(11) . ?
C48 C49 1.393(11) . ?
C59 C60 1.397(11) . ?
C17 C13 1.424(11) . ?
C17 C22 1.494(9) . ?
C55 C54 1.390(12) . ?
C13 C18 1.500(11) . ?
C28 C29 1.390(10) . ?
C61 C60 1.383(11) . ?
C31 C30 1.369(12) . ?
O03W C042 1.366(13) . ?
O03W C046 1.462(16) . ?
C30 C29 1.364(13) . ?
C042 C045 1.73(2) . ?
C046 C048 1.42(2) . ?
