#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:56:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/50/7045063.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_7045063
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Hua, Shao-An'
'Lv, Qiying'
'Sigrist, Marc'
'Lee, Gene-Hsiang'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Peng, Shie-Ming'
_publ_section_title
;
 Stepwise synthesis of the heterotrimetallic chains
 [MRu₂(dpa)₄X₂]<sup>0/1+</sup> using
 group 7 to group 12 transition metal ions and
 [Ru₂(dpa)₄Cl].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1422
_journal_page_last               1434
_journal_paper_doi               10.1039/c7dt04114d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C42.25 H36.5 Cl6.5 F6 N12 P Rh Ru2'
_chemical_formula_weight         1392.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0985(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4470(4)
_cell_length_b                   21.2891(8)
_cell_length_c                   20.5063(8)
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.61
_cell_volume                     4990.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       block
_exptl_crystal_F_000             2746
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.219
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11437
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+27.5052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10203
_reflns_number_total             11437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04114d2.cif
_cod_data_source_block           ic17994
_cod_depositor_comments
'Adding full bibliography for 7045062--7045073.cif.'
_cod_original_formula_sum        'C42.25 H36.50 Cl6.50 F6 N12 P Rh Ru2'
_cod_database_code               7045063
_shelx_shelxl_version_number     2014/7
_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   0.667
_shelx_estimated_absorpt_t_max   0.753
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
M1 Rh 0.22694(3) 0.19980(2) 0.37955(2) 0.01516(9) Uani 0.53(3) 1 d . . P A 1
M2 Ru 0.17410(3) 0.27717(2) 0.16887(2) 0.01417(9) Uani 0.53(3) 1 d . . P A 1
M1' Ru 0.22694(3) 0.19980(2) 0.37955(2) 0.01516(9) Uani 0.47(3) 1 d . . P A 2
M2' Rh 0.17410(3) 0.27717(2) 0.16887(2) 0.01417(9) Uani 0.47(3) 1 d . . P A 2
Ru2 Ru 0.19381(3) 0.24884(2) 0.27893(2) 0.01713(8) Uani 1 1 d . . . . .
Cl1 Cl 0.14789(9) 0.32021(5) 0.05619(5) 0.0257(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24153(9) 0.15783(5) 0.49288(5) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.2314(3) 0.19101(16) 0.14034(15) 0.0183(7) Uani 1 1 d . . . . .
N2 N 0.3112(3) 0.18154(15) 0.24653(15) 0.0168(6) Uani 1 1 d . . . . .
N3 N 0.3849(3) 0.16590(15) 0.35321(16) 0.0185(7) Uani 1 1 d . . . . .
N4 N 0.1053(3) 0.36127(15) 0.21053(15) 0.0170(6) Uani 1 1 d . . . . .
N5 N 0.0759(3) 0.30856(15) 0.30734(15) 0.0185(7) Uani 1 1 d . . . . .
N6 N 0.0548(3) 0.23938(15) 0.39320(15) 0.0177(7) Uani 1 1 d . . . . .
N7 N 0.0036(3) 0.24218(15) 0.16898(15) 0.0168(6) Uani 1 1 d . . . . .
N8 N 0.0664(3) 0.18325(15) 0.25951(15) 0.0178(6) Uani 1 1 d . . . . .
N9 N 0.1463(3) 0.12003(15) 0.34253(15) 0.0171(6) Uani 1 1 d . . . . .
N10 N 0.3466(3) 0.31153(15) 0.18364(15) 0.0163(6) Uani 1 1 d . . . . .
N11 N 0.3261(3) 0.30887(15) 0.29559(15) 0.0175(6) Uani 1 1 d . . . . .
N12 N 0.3126(3) 0.28573(15) 0.40587(15) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.1984(4) 0.1659(2) 0.0815(2) 0.0262(9) Uani 1 1 d . . . . .
H1 H 0.1592 0.1921 0.0497 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2189(4) 0.1045(2) 0.0658(2) 0.0362(11) Uani 1 1 d . . . . .
H2 H 0.1960 0.0887 0.0238 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2740(4) 0.0657(2) 0.1128(2) 0.0357(11) Uani 1 1 d . . . . .
H3 H 0.2878 0.0227 0.1035 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3084(4) 0.0906(2) 0.1729(2) 0.0258(9) Uani 1 1 d . . . . .
H4 H 0.3459 0.0646 0.2053 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2880(3) 0.15441(19) 0.18645(19) 0.0183(8) Uani 1 1 d . . . . .
C6 C 0.4012(3) 0.15986(17) 0.28790(18) 0.0165(7) Uani 1 1 d . . . . .
C7 C 0.5081(4) 0.13777(19) 0.2673(2) 0.0226(8) Uani 1 1 d . . . . .
H7 H 0.5196 0.1331 0.2220 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5968(4) 0.1228(2) 0.3126(2) 0.0274(9) Uani 1 1 d . . . . .
H8 H 0.6689 0.1070 0.2987 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5809(4) 0.1310(2) 0.3791(2) 0.0294(10) Uani 1 1 d . . . . .
H9 H 0.6419 0.1216 0.4108 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4746(4) 0.1529(2) 0.3972(2) 0.0240(9) Uani 1 1 d . . . . .
H10 H 0.4634 0.1591 0.4423 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1009(4) 0.4147(2) 0.1749(2) 0.0247(9) Uani 1 1 d . . . . .
H11 H 0.1362 0.4148 0.1340 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0480(4) 0.4691(2) 0.1948(2) 0.0308(10) Uani 1 1 d . . . . .
H12 H 0.0457 0.5055 0.1680 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0019(4) 0.4693(2) 0.2548(2) 0.0271(9) Uani 1 1 d . . . . .
H13 H -0.0408 0.5057 0.2693 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0054(4) 0.4167(2) 0.2932(2) 0.0250(9) Uani 1 1 d . . . . .
H14 H -0.0261 0.4171 0.3351 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0592(3) 0.36219(18) 0.27071(19) 0.0183(8) Uani 1 1 d . . . . .
C16 C 0.0053(4) 0.28623(18) 0.35499(19) 0.0192(8) Uani 1 1 d . . . . .
C17 C -0.1104(4) 0.3045(2) 0.3608(2) 0.0256(9) Uani 1 1 d . . . . .
H17 H -0.1431 0.3372 0.3342 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1774(4) 0.2747(2) 0.4055(2) 0.0286(9) Uani 1 1 d . . . . .
H18 H -0.2563 0.2869 0.4100 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1285(4) 0.2269(2) 0.4436(2) 0.0282(9) Uani 1 1 d . . . . .
H19 H -0.1735 0.2056 0.4743 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0139(4) 0.2106(2) 0.43625(19) 0.0232(8) Uani 1 1 d . . . . .
H20 H 0.0189 0.1776 0.4625 0.028 Uiso 1 1 calc R U . . .
C21 C -0.0843(3) 0.2660(2) 0.12911(19) 0.0211(8) Uani 1 1 d . . . . .
H21 H -0.0653 0.2959 0.0970 0.025 Uiso 1 1 calc R U . . .
C22 C -0.1984(4) 0.2488(2) 0.1332(2) 0.0262(9) Uani 1 1 d . . . . .
H22 H -0.2573 0.2656 0.1038 0.031 Uiso 1 1 calc R U . . .
C23 C -0.2269(4) 0.2063(3) 0.1811(2) 0.0328(11) Uani 1 1 d . . . . .
H23 H -0.3060 0.1942 0.1852 0.039 Uiso 1 1 calc R U . . .
C24 C -0.1402(4) 0.1819(2) 0.2225(2) 0.0310(10) Uani 1 1 d . . . . .
H24 H -0.1589 0.1527 0.2554 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0243(3) 0.20034(19) 0.21584(18) 0.0186(8) Uani 1 1 d . . . . .
C26 C 0.0751(3) 0.12482(19) 0.28730(18) 0.0190(8) Uani 1 1 d . . . . .
C27 C 0.0232(4) 0.0707(2) 0.2592(2) 0.0285(10) Uani 1 1 d . . . . .
H27 H -0.0273 0.0740 0.2211 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0456(5) 0.0132(2) 0.2870(2) 0.0345(11) Uani 1 1 d . . . . .
H28 H 0.0105 -0.0235 0.2682 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1203(4) 0.0086(2) 0.3430(2) 0.0306(10) Uani 1 1 d . . . . .
H29 H 0.1374 -0.0310 0.3626 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1681(4) 0.06266(19) 0.3688(2) 0.0231(8) Uani 1 1 d . . . . .
H30 H 0.2188 0.0598 0.4069 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4130(4) 0.31999(19) 0.13197(19) 0.0210(8) Uani 1 1 d . . . . .
H31 H 0.3785 0.3124 0.0895 0.025 Uiso 1 1 calc R U . . .
C32 C 0.5276(4) 0.3390(2) 0.1375(2) 0.0258(9) Uani 1 1 d . . . . .
H32 H 0.5710 0.3447 0.0998 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5787(4) 0.3496(2) 0.1997(2) 0.0258(9) Uani 1 1 d . . . . .
H33 H 0.6580 0.3627 0.2050 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5137(3) 0.34109(19) 0.2533(2) 0.0221(8) Uani 1 1 d . . . . .
H34 H 0.5481 0.3478 0.2959 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3962(3) 0.32238(17) 0.24509(18) 0.0168(7) Uani 1 1 d . . . . .
C36 C 0.3500(3) 0.32636(18) 0.36021(19) 0.0189(8) Uani 1 1 d . . . . .
C37 C 0.4003(4) 0.3842(2) 0.3788(2) 0.0261(9) Uani 1 1 d . . . . .
H37 H 0.4221 0.4133 0.3465 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4177(4) 0.3987(2) 0.4441(2) 0.0299(10) Uani 1 1 d . . . . .
H38 H 0.4532 0.4374 0.4572 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3832(4) 0.3567(2) 0.4901(2) 0.0306(10) Uani 1 1 d . . . . .
H39 H 0.3960 0.3654 0.5353 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3300(4) 0.3018(2) 0.46948(19) 0.0260(9) Uani 1 1 d . . . . .
H40 H 0.3040 0.2737 0.5016 0.031 Uiso 1 1 calc R U . . .
P1 P 0.20886(11) 0.01578(7) 0.87362(6) 0.0385(3) Uani 1 1 d D . . . .
F1 F 0.0733(3) 0.00942(16) 0.85480(18) 0.0531(9) Uani 1 1 d . . . . .
F2 F 0.1884(3) -0.00429(18) 0.94597(16) 0.0577(9) Uani 1 1 d . . . . .
F3 F 0.1822(4) 0.08719(18) 0.8986(2) 0.0499(11) Uani 0.797(3) 1 d D U P B 1
F4 F 0.3440(4) 0.0264(3) 0.8954(3) 0.0582(16) Uani 0.797(3) 1 d D U P B 1
F5 F 0.2323(5) 0.0481(3) 0.8052(2) 0.0779(17) Uani 0.797(3) 1 d D U P B 1
F6 F 0.2310(8) -0.0532(3) 0.8507(3) 0.086(2) Uani 0.797(3) 1 d D U P B 1
F3' F 0.2110(19) 0.0872(4) 0.8696(10) 0.0499(11) Uani 0.203(3) 1 d D . P B 2
F4' F 0.3449(9) 0.0016(12) 0.8785(14) 0.0582(16) Uani 0.203(3) 1 d D . P B 2
F5' F 0.224(2) 0.0015(13) 0.7986(5) 0.0779(17) Uani 0.203(3) 1 d D . P B 2
F6' F 0.213(3) -0.0586(5) 0.8747(16) 0.086(2) Uani 0.203(3) 1 d D . P B 2
C41 C 0.5209(9) 0.0965(4) 0.0298(4) 0.074(3) Uani 0.797(3) 1 d D U P B 1
H41A H 0.5530 0.0657 0.0623 0.088 Uiso 0.797(3) 1 calc R U P B 1
H41B H 0.4387 0.0846 0.0185 0.088 Uiso 0.797(3) 1 calc R U P B 1
Cl3 Cl 0.59953(19) 0.09087(10) -0.03981(9) 0.0544(5) Uani 0.797(3) 1 d D . P B
1
C41' C 0.589(3) 0.1012(11) 0.0499(11) 0.074(3) Uani 0.203(3) 1 d D . P B 2
H41C H 0.5765 0.0697 0.0844 0.088 Uiso 0.203(3) 1 calc R U P B 2
H41D H 0.6746 0.1065 0.0454 0.088 Uiso 0.203(3) 1 calc R U P B 2
Cl3' Cl 0.5178(8) 0.0798(4) -0.0244(4) 0.0544(5) Uani 0.203(3) 1 d D . P B 2
Cl4 Cl 0.52263(13) 0.17232(8) 0.06653(8) 0.0528(4) Uani 1 1 d D . . . .
C42 C 0.8574(6) -0.0145(3) 0.4366(3) 0.072(2) Uani 1 1 d D . . . .
H42A H 0.9399 -0.0151 0.4244 0.086 Uiso 0.537(5) 1 calc R U P C 1
H42B H 0.8440 -0.0529 0.4624 0.086 Uiso 0.537(5) 1 calc R U P C 1
H42C H 0.8169 -0.0337 0.4731 0.086 Uiso 0.463(5) 1 calc R U P C 2
H42D H 0.9299 -0.0386 0.4304 0.086 Uiso 0.463(5) 1 calc R U P C 2
Cl5 Cl 0.7664(2) -0.01711(12) 0.36484(12) 0.0975(8) Uani 1 1 d D . . . .
Cl6 Cl 0.8357(5) 0.05391(19) 0.4884(3) 0.0859(10) Uani 0.537(5) 1 d D U P C 1
Cl6' Cl 0.8907(6) 0.0605(2) 0.4545(3) 0.0859(10) Uani 0.463(5) 1 d D . P C 2
C43 C 0.5172(19) -0.0296(13) 0.4749(13) 0.065(7) Uani 0.25 1 d D U P D 1
H43A H 0.5266 -0.0730 0.4867 0.079 Uiso 0.25 1 d R U P D 1
H43B H 0.5353 -0.0258 0.4299 0.079 Uiso 0.25 1 d R U P D 1
Cl7 Cl 0.6209(4) 0.0121(2) 0.5200(2) 0.0849(13) Uani 0.5 1 d D . P . .
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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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
N3 M1 N9 89.82(13) . .
N3 M1 N12 88.21(13) . .
N9 M1 N12 173.04(12) . .
N3 M1 N6 171.95(12) . .
N9 M1 N6 88.62(13) . .
N12 M1 N6 92.41(12) . .
N3 M1 Ru2 91.61(9) . .
N9 M1 Ru2 89.70(9) . .
N12 M1 Ru2 83.68(9) . .
N6 M1 Ru2 80.49(8) . .
N3 M1 Cl2 95.99(9) . .
N9 M1 Cl2 93.12(9) . .
N12 M1 Cl2 93.73(9) . .
N6 M1 Cl2 91.98(9) . .
Ru2 M1 Cl2 171.90(3) . .
N1 M2 N7 89.70(13) . .
N1 M2 N10 92.27(13) . .
N7 M2 N10 171.69(12) . .
N1 M2 N4 172.07(13) . .
N7 M2 N4 86.22(12) . .
N10 M2 N4 90.82(12) . .
N1 M2 Ru2 91.66(9) . .
N7 M2 Ru2 87.04(8) . .
N10 M2 Ru2 84.84(8) . .
N4 M2 Ru2 81.35(8) . .
N1 M2 Cl1 95.11(9) . .
N7 M2 Cl1 93.81(9) . .
N10 M2 Cl1 94.05(9) . .
N4 M2 Cl1 91.95(9) . .
Ru2 M2 Cl1 173.17(3) . .
N3 M1' N9 89.82(13) . .
N3 M1' N12 88.21(13) . .
N9 M1' N12 173.04(12) . .
N3 M1' N6 171.95(12) . .
N9 M1' N6 88.62(13) . .
N12 M1' N6 92.41(12) . .
N3 M1' Ru2 91.61(9) . .
N9 M1' Ru2 89.70(9) . .
N12 M1' Ru2 83.68(9) . .
N6 M1' Ru2 80.49(8) . .
N3 M1' Cl2 95.99(9) . .
N9 M1' Cl2 93.12(9) . .
N12 M1' Cl2 93.73(9) . .
N6 M1' Cl2 91.98(9) . .
Ru2 M1' Cl2 171.90(3) . .
N1 M2' N7 89.70(13) . .
N1 M2' N10 92.27(13) . .
N7 M2' N10 171.69(12) . .
N1 M2' N4 172.07(13) . .
N7 M2' N4 86.22(12) . .
N10 M2' N4 90.82(12) . .
N1 M2' Ru2 91.66(9) . .
N7 M2' Ru2 87.04(8) . .
N10 M2' Ru2 84.84(8) . .
N4 M2' Ru2 81.35(8) . .
N1 M2' Cl1 95.11(9) . .
N7 M2' Cl1 93.81(9) . .
N10 M2' Cl1 94.05(9) . .
N4 M2' Cl1 91.95(9) . .
Ru2 M2' Cl1 173.17(3) . .
N5 Ru2 N11 93.53(14) . .
N5 Ru2 N8 90.32(14) . .
N11 Ru2 N8 176.15(13) . .
N5 Ru2 N2 176.49(13) . .
N11 Ru2 N2 89.94(13) . .
N8 Ru2 N2 86.22(13) . .
N5 Ru2 M1' 96.26(9) . .
N11 Ru2 M1' 92.85(9) . .
N8 Ru2 M1' 86.93(9) . .
N2 Ru2 M1' 84.13(9) . .
N5 Ru2 M1 96.26(9) . .
N11 Ru2 M1 92.85(9) . .
N8 Ru2 M1 86.93(9) . .
N2 Ru2 M1 84.13(9) . .
N5 Ru2 M2 95.01(9) . .
N11 Ru2 M2 91.88(9) . .
N8 Ru2 M2 87.56(9) . .
N2 Ru2 M2 84.29(9) . .
M1 Ru2 M2 167.477(18) . .
N5 Ru2 M2' 95.01(9) . .
N11 Ru2 M2' 91.88(9) . .
N8 Ru2 M2' 87.56(9) . .
N2 Ru2 M2' 84.29(9) . .
M1' Ru2 M2' 167.477(18) . .
C1 N1 C5 119.5(4) . .
C1 N1 M2' 122.0(3) . .
C5 N1 M2' 117.6(2) . .
C1 N1 M2 122.0(3) . .
C5 N1 M2 117.6(2) . .
C5 N2 C6 120.9(3) . .
C5 N2 Ru2 118.4(2) . .
C6 N2 Ru2 120.3(2) . .
C10 N3 C6 119.6(3) . .
C10 N3 M1 122.9(3) . .
C6 N3 M1 117.4(3) . .
C10 N3 M1' 122.9(3) . .
C6 N3 M1' 117.4(3) . .
C11 N4 C15 118.1(3) . .
C11 N4 M2' 119.3(3) . .
C15 N4 M2' 122.5(3) . .
C11 N4 M2 119.3(3) . .
C15 N4 M2 122.5(3) . .
C15 N5 C16 126.9(3) . .
C15 N5 Ru2 116.9(2) . .
C16 N5 Ru2 115.1(3) . .
C20 N6 C16 117.5(3) . .
C20 N6 M1 118.0(3) . .
C16 N6 M1 123.9(3) . .
C20 N6 M1' 118.0(3) . .
C16 N6 M1' 123.9(3) . .
C21 N7 C25 118.3(3) . .
C21 N7 M2' 121.8(3) . .
C25 N7 M2' 119.3(2) . .
C21 N7 M2 121.8(3) . .
C25 N7 M2 119.3(2) . .
C26 N8 C25 122.9(3) . .
C26 N8 Ru2 120.3(3) . .
C25 N8 Ru2 116.7(3) . .
C30 N9 C26 119.2(3) . .
C30 N9 M1 121.9(3) . .
C26 N9 M1 118.7(3) . .
C30 N9 M1' 121.9(3) . .
C26 N9 M1' 118.7(3) . .
C31 N10 C35 118.4(3) . .
C31 N10 M2' 119.7(3) . .
C35 N10 M2' 121.8(2) . .
C31 N10 M2 119.7(3) . .
C35 N10 M2 121.8(2) . .
C35 N11 C36 124.7(3) . .
C35 N11 Ru2 118.2(2) . .
C36 N11 Ru2 116.3(3) . .
C40 N12 C36 117.8(3) . .
C40 N12 M1 120.2(3) . .
C36 N12 M1 121.9(2) . .
C40 N12 M1' 120.2(3) . .
C36 N12 M1' 121.9(2) . .
N1 C1 C2 122.8(4) . .
C1 C2 C3 118.7(4) . .
C4 C3 C2 119.1(4) . .
C3 C4 C5 120.3(4) . .
N1 C5 N2 116.3(3) . .
N1 C5 C4 119.5(4) . .
N2 C5 C4 123.8(4) . .
N3 C6 N2 115.7(3) . .
N3 C6 C7 119.7(3) . .
N2 C6 C7 124.4(4) . .
C8 C7 C6 120.0(4) . .
C7 C8 C9 120.1(4) . .
C10 C9 C8 118.1(4) . .
N3 C10 C9 122.5(4) . .
N4 C11 C12 123.4(4) . .
C11 C12 C13 118.4(4) . .
C14 C13 C12 119.5(4) . .
C13 C14 C15 120.1(4) . .
N4 C15 N5 115.6(3) . .
N4 C15 C14 120.4(4) . .
N5 C15 C14 123.9(4) . .
N6 C16 N5 114.4(3) . .
N6 C16 C17 121.3(4) . .
N5 C16 C17 124.0(4) . .
C18 C17 C16 119.6(4) . .
C17 C18 C19 119.4(4) . .
C20 C19 C18 119.0(4) . .
N6 C20 C19 123.2(4) . .
N7 C21 C22 122.9(4) . .
C21 C22 C23 118.7(4) . .
C24 C23 C22 119.7(4) . .
C23 C24 C25 119.4(4) . .
N7 C25 N8 115.7(3) . .
N7 C25 C24 120.9(4) . .
N8 C25 C24 123.1(4) . .
N9 C26 N8 116.1(3) . .
N9 C26 C27 120.0(4) . .
N8 C26 C27 123.7(4) . .
C28 C27 C26 119.9(4) . .
C27 C28 C29 119.8(4) . .
C30 C29 C28 118.2(4) . .
N9 C30 C29 123.0(4) . .
N10 C31 C32 123.5(4) . .
C31 C32 C33 118.4(4) . .
C34 C33 C32 119.5(4) . .
C33 C34 C35 120.0(4) . .
N10 C35 N11 115.3(3) . .
N10 C35 C34 120.2(3) . .
N11 C35 C34 124.3(4) . .
N12 C36 N11 115.6(3) . .
N12 C36 C37 120.7(4) . .
N11 C36 C37 123.4(4) . .
C38 C37 C36 119.7(4) . .
C39 C38 C37 119.3(4) . .
C40 C39 C38 118.8(4) . .
N12 C40 C39 123.5(4) . .
F3' P1 F2 109.0(8) . .
F6 P1 F2 93.6(3) . .
F3' P1 F6' 176.6(15) . .
F2 P1 F6' 73.8(12) . .
F3' P1 F4' 100.1(12) . .
F2 P1 F4' 94.8(10) . .
F6' P1 F4' 77.5(17) . .
F3' P1 F1 95.2(8) . .
F6 P1 F1 91.1(4) . .
F2 P1 F1 90.7(2) . .
F6' P1 F1 86.7(15) . .
F4' P1 F1 161.0(10) . .
F3' P1 F5' 97.8(12) . .
F2 P1 F5' 153.1(10) . .
F6' P1 F5' 79.5(15) . .
F4' P1 F5' 82.3(13) . .
F1 P1 F5' 84.6(9) . .
F6 P1 F5 95.9(4) . .
F2 P1 F5 170.1(3) . .
F1 P1 F5 91.8(3) . .
F6 P1 F4 92.7(4) . .
F2 P1 F4 88.1(3) . .
F1 P1 F4 176.1(3) . .
F5 P1 F4 88.7(3) . .
F6 P1 F3 178.3(4) . .
F2 P1 F3 85.3(2) . .
F1 P1 F3 87.6(2) . .
F5 P1 F3 85.3(3) . .
F4 P1 F3 88.6(3) . .
Cl3 C41 Cl4 114.6(5) . .
Cl4 C41' Cl3' 101.9(7) . .
Cl6' C42 Cl5 109.3(4) . .
Cl5 C42 Cl6 114.8(4) . .
Cl7 C43 C43 62.1(16) 3_656 3_656
Cl7 C43 Cl7 119.5(16) 3_656 .
C43 C43 Cl7 57.4(6) 3_656 .
C43 Cl7 C43 60.5(16) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
M1 N3 2.046(3) .
M1 N9 2.058(3) .
M1 N12 2.131(3) .
M1 N6 2.175(3) .
M1 Ru2 2.3254(4) .
M1 Cl2 2.4869(10) .
M2 N1 2.044(3) .
M2 N7 2.089(3) .
M2 N10 2.112(3) .
M2 N4 2.151(3) .
M2 Ru2 2.3352(4) .
M2 Cl1 2.4888(10) .
M1' N3 2.046(3) .
M1' N9 2.058(3) .
M1' N12 2.131(3) .
M1' N6 2.175(3) .
M1' Ru2 2.3254(4) .
M1' Cl2 2.4869(10) .
M2' N1 2.044(3) .
M2' N7 2.089(3) .
M2' N10 2.112(3) .
M2' N4 2.151(3) .
M2' Ru2 2.3352(4) .
M2' Cl1 2.4888(10) .
Ru2 N5 1.965(3) .
Ru2 N11 1.997(3) .
Ru2 N8 2.043(3) .
Ru2 N2 2.096(3) .
N1 C1 1.355(5) .
N1 C5 1.362(5) .
N2 C5 1.373(5) .
N2 C6 1.378(5) .
N3 C10 1.359(5) .
N3 C6 1.368(5) .
N4 C11 1.351(5) .
N4 C15 1.368(5) .
N5 C15 1.374(5) .
N5 C16 1.386(5) .
N6 C20 1.360(5) .
N6 C16 1.372(5) .
N7 C21 1.359(5) .
N7 C25 1.361(5) .
N8 C26 1.370(5) .
N8 C25 1.383(5) .
N9 C30 1.353(5) .
N9 C26 1.363(5) .
N10 C31 1.349(5) .
N10 C35 1.373(5) .
N11 C35 1.374(5) .
N11 C36 1.389(5) .
N12 C40 1.353(5) .
N12 C36 1.361(5) .
C1 C2 1.370(7) .
C2 C3 1.393(7) .
C3 C4 1.379(6) .
C4 C5 1.409(6) .
C6 C7 1.398(6) .
C7 C8 1.376(6) .
C8 C9 1.395(6) .
C9 C10 1.373(6) .
C11 C12 1.378(6) .
C12 C13 1.384(6) .
C13 C14 1.369(6) .
C14 C15 1.404(6) .
C16 C17 1.392(6) .
C17 C18 1.380(6) .
C18 C19 1.383(7) .
C19 C20 1.372(6) .
C21 C22 1.364(6) .
C22 C23 1.387(6) .
C23 C24 1.373(6) .
C24 C25 1.398(6) .
C26 C27 1.405(6) .
C27 C28 1.368(6) .
C28 C29 1.398(7) .
C29 C30 1.369(6) .
C31 C32 1.372(6) .
C32 C33 1.394(6) .
C33 C34 1.373(6) .
C34 C35 1.404(5) .
C36 C37 1.404(5) .
C37 C38 1.378(6) .
C38 C39 1.374(6) .
C39 C40 1.373(6) .
P1 F3' 1.523(9) .
P1 F6 1.566(5) .
P1 F2 1.574(3) .
P1 F6' 1.583(10) .
P1 F4' 1.584(10) .
P1 F1 1.585(3) .
P1 F5' 1.587(9) .
P1 F5 1.598(4) .
P1 F4 1.603(4) .
P1 F3 1.638(4) .
C41 Cl3 1.733(7) .
C41 Cl4 1.782(7) .
C41' Cl4 1.739(10) .
C41' Cl3' 1.752(10) .
C42 Cl6' 1.677(6) .
C42 Cl5 1.757(6) .
C42 Cl6 1.826(7) .
C43 Cl7 1.63(3) 3_656
C43 C43 1.69(5) 3_656
C43 Cl7 1.713(10) .
Cl7 C43 1.63(3) 3_656
