#------------------------------------------------------------------------------
#$Date: 2022-05-29 01:46:44 +0300 (Sun, 29 May 2022) $
#$Revision: 275681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710361.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_7710361
loop_
_publ_author_name
'Inchausti, Almudena'
'Terán, Aarón'
'Manchado-Parra, Alberto'
'de Marcos-Galán, Alessandra'
'Perles, Josefina'
'Cortijo, Miguel'
'González-Prieto, Rodrigo'
'HERRERO (DOMINGUEZ), SANTIAGO'
'Jimenez-Aparicio, Reyes'
_publ_section_title
;
 New insights in the progressive ligand replacement from [Ru2Cl(O2CCH3)4]:
 synthetic strategies and variation of redox potentials and paramagnetic
 shifts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00909A
_journal_year                    2022
_chemical_formula_sum            'C42 H44 Cl10 F4 N4 O12 Ru4'
_chemical_formula_weight         1631.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.09(2)
_cell_angle_beta                 91.274(19)
_cell_angle_gamma                107.42(2)
_cell_formula_units_Z            2
_cell_length_a                   11.771(3)
_cell_length_b                   14.742(4)
_cell_length_c                   19.012(6)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      17.1230
_cell_measurement_theta_min      3.0919
_cell_volume                     2882.6(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_unetI/netI     0.3061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21094
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     646
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2428
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1006P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                4146
_reflns_number_total             10604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00909a2.cif
_cod_data_source_block           1_03324
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7710361
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1371(16) 0.7484(13) 0.4040(10) 0.036(4) Uani d U . . 1 . .
H H1 0.089841 0.757449 0.444422 0.043000 Uiso calc U . R 1 . .
C C2 0.0779(14) 0.8723(12) 0.3807(9) 0.025(4) Uani d U . . 1 . .
C C3 -0.0430(14) 0.8266(12) 0.3613(9) 0.028(4) Uani d U . . 1 . .
H H3 -0.075480 0.752979 0.338009 0.034000 Uiso calc U . R 1 . .
C C4 -0.1194(16) 0.8822(13) 0.3740(10) 0.041(4) Uani d U . . 1 . .
H H4 -0.204257 0.849715 0.360948 0.049000 Uiso calc U . R 1 . .
C C5 -0.0660(15) 0.9893(12) 0.4073(9) 0.027(3) Uani d U . . 1 . .
C C6 0.0537(14) 1.0420(12) 0.4275(8) 0.026(3) Uani d U . . 1 . .
H H6 0.085102 1.115685 0.450098 0.031000 Uiso calc U . R 1 . .
C C7 0.1279(15) 0.9806(12) 0.4130(8) 0.025(3) Uani d U . . 1 . .
H H7 0.212888 1.012717 0.425092 0.030000 Uiso calc U . R 1 . .
C C8 0.1835(15) 0.6250(12) 0.4396(9) 0.030(4) Uani d U . . 1 . .
C C9 0.1353(18) 0.5167(14) 0.4169(11) 0.049(5) Uani d U . . 1 . .
H H9 0.100244 0.471571 0.365305 0.058000 Uiso calc U . R 1 . .
C C10 0.1410(19) 0.4784(15) 0.4735(11) 0.058(6) Uani d U . . 1 . .
H H10 0.106902 0.405913 0.460087 0.070000 Uiso calc U . R 1 . .
C C11 0.192(2) 0.5391(16) 0.5440(12) 0.061(6) Uani d U . . 1 . .
C C12 0.2352(19) 0.6466(15) 0.5706(11) 0.056(5) Uani d U . . 1 . .
H H12 0.265813 0.689732 0.623198 0.068000 Uiso calc U . R 1 . .
C C13 0.2313(18) 0.6873(15) 0.5159(10) 0.050(5) Uani d U . . 1 . .
H H13 0.262525 0.760424 0.531395 0.060000 Uiso calc U . R 1 . .
C C14 0.4675(14) 0.8333(11) 0.4025(9) 0.026(4) Uani d U . . 1 . .
C C15 0.5757(13) 0.8914(11) 0.4654(8) 0.026(4) Uani d U . . 1 . .
H H15A 0.628578 0.849533 0.458782 0.039000 Uiso calc U . R 1 . .
H H15B 0.548491 0.904839 0.515523 0.039000 Uiso calc U . R 1 . .
H H15C 0.619943 0.957503 0.462510 0.039000 Uiso calc U . R 1 . .
C C16 0.4175(14) 0.7058(12) 0.1873(9) 0.020(3) Uani d U . . 1 . .
C C17 0.4923(15) 0.6953(12) 0.1259(9) 0.030(4) Uani d U . . 1 . .
H H17A 0.541886 0.653606 0.128850 0.045000 Uiso calc U . R 1 . .
H H17B 0.544626 0.764193 0.131822 0.045000 Uiso calc U . R 1 . .
H H17C 0.440308 0.660948 0.075887 0.045000 Uiso calc U . R 1 . .
C C18 0.0865(13) 0.6240(12) 0.1906(9) 0.023(3) Uani d U . . 1 . .
C C19 -0.0209(15) 0.5643(13) 0.1310(10) 0.043(5) Uani d U . . 1 . .
H H19A -0.070508 0.505605 0.141515 0.065000 Uiso calc U . R 1 . .
H H19B 0.004293 0.538235 0.080549 0.065000 Uiso calc U . R 1 . .
H H19C -0.067916 0.609192 0.131465 0.065000 Uiso calc U . R 1 . .
C C20 0.5416(15) 0.2588(12) 0.2439(8) 0.024(3) Uani d U . . 1 . .
H H20 0.621071 0.268969 0.231674 0.029000 Uiso calc U . R 1 . .
C C21 0.5551(14) 0.4161(12) 0.2309(9) 0.025(3) Uani d U . . 1 . .
C C22 0.5829(15) 0.5161(12) 0.2884(10) 0.030(4) Uani d U . . 1 . .
H H22 0.556473 0.525999 0.336808 0.036000 Uiso calc U . R 1 . .
C C23 0.6485(17) 0.5990(14) 0.2741(11) 0.045(5) Uani d U . . 1 . .
H H23 0.668623 0.667403 0.312634 0.054000 Uiso calc U . R 1 . .
C C24 0.6837(16) 0.5837(13) 0.2063(11) 0.036(4) Uani d U . . 1 . .
C C25 0.6552(16) 0.4868(13) 0.1478(10) 0.038(4) Uani d U . . 1 . .
H H25 0.680676 0.477886 0.099267 0.045000 Uiso calc U . R 1 . .
C C26 0.5876(15) 0.4026(13) 0.1623(9) 0.030(4) Uani d U . . 1 . .
H H26 0.564368 0.334668 0.122798 0.036000 Uiso calc U . R 1 . .
C C27 0.5501(13) 0.1080(11) 0.2527(9) 0.024(3) Uani d U . . 1 . .
C C28 0.5919(15) 0.0593(13) 0.1840(10) 0.035(4) Uani d U . . 1 . .
H H28 0.577600 0.073707 0.140586 0.042000 Uiso calc U . R 1 . .
C C29 0.6535(16) -0.0096(13) 0.1791(11) 0.041(4) Uani d U . . 1 . .
H H29 0.683081 -0.042120 0.133538 0.049000 Uiso calc U . R 1 . .
C C30 0.6694(15) -0.0279(13) 0.2441(11) 0.035(4) Uani d U . . 1 . .
C C31 0.6245(15) 0.0116(12) 0.3088(10) 0.035(4) Uani d U . . 1 . .
H H31 0.633547 -0.006241 0.351184 0.042000 Uiso calc U . R 1 . .
C C32 0.5657(15) 0.0780(12) 0.3103(10) 0.033(4) Uani d U . . 1 . .
H H32 0.532568 0.105923 0.355392 0.040000 Uiso calc U . R 1 . .
C C33 0.4002(16) 0.3165(13) 0.4262(10) 0.034(4) Uani d U . . 1 . .
C C34 0.4393(18) 0.3688(12) 0.5103(9) 0.047(5) Uani d U . . 1 . .
H H34A 0.425132 0.316552 0.532126 0.070000 Uiso calc U . R 1 . .
H H34B 0.393299 0.415242 0.533236 0.070000 Uiso calc U . R 1 . .
H H34C 0.525364 0.409175 0.521133 0.070000 Uiso calc U . R 1 . .
C C35 0.0925(16) 0.1957(13) 0.3085(9) 0.028(4) Uani d U . . 1 . .
C C36 -0.0328(15) 0.1802(14) 0.3231(11) 0.048(5) Uani d U . . 1 . .
H H36A -0.082960 0.108427 0.291500 0.073000 Uiso calc U . R 1 . .
H H36B -0.063094 0.227830 0.310004 0.073000 Uiso calc U . R 1 . .
H H36C -0.035763 0.193903 0.377503 0.073000 Uiso calc U . R 1 . .
C C37 0.2326(15) 0.1379(13) 0.1300(9) 0.029(4) Uani d U . . 1 . .
C C38 0.1901(18) 0.0841(13) 0.0446(9) 0.047(5) Uani d U . . 1 . .
H H38A 0.141239 0.011602 0.031506 0.070000 Uiso calc U . R 1 . .
H H38B 0.259976 0.086548 0.017393 0.070000 Uiso calc U . R 1 . .
H H38C 0.141503 0.119168 0.029392 0.070000 Uiso calc U . R 1 . .
Cl Cl1 0.3000(4) 0.4758(3) 0.2812(2) 0.0319(11) Uani d . . . 1 . .
Cl Cl2 0.2763(4) -0.0349(3) 0.2709(2) 0.0275(11) Uani d . . . 1 . .
F F1 -0.1434(8) 1.0475(7) 0.4228(6) 0.041(3) Uani d . . . 1 . .
F F2 0.1930(13) 0.4943(10) 0.5958(7) 0.085(4) Uani d . . . 1 . .
F F3 0.7483(9) 0.6681(7) 0.1906(6) 0.053(3) Uani d . . . 1 . .
F F4 0.7259(10) -0.1018(8) 0.2368(6) 0.057(3) Uani d . . . 1 . .
N N1 0.1541(12) 0.8116(10) 0.3685(7) 0.028(3) Uani d U . . 1 . .
N N2 0.1845(12) 0.6710(10) 0.3849(7) 0.025(3) Uani d U . . 1 . .
N N3 0.4892(11) 0.3296(9) 0.2490(7) 0.022(3) Uani d U . . 1 . .
N N4 0.4847(12) 0.1749(10) 0.2556(7) 0.029(3) Uani d U . . 1 . .
O O1 0.4204(9) 0.8852(7) 0.3792(6) 0.025(3) Uani d U . . 1 . .
O O2 0.4354(9) 0.7347(8) 0.3780(6) 0.028(3) Uani d U . . 1 . .
O O3 0.3864(9) 0.7858(8) 0.2109(6) 0.024(3) Uani d U . . 1 . .
O O4 0.3861(9) 0.6381(8) 0.2150(5) 0.022(3) Uani d U . . 1 . .
O O5 0.1319(9) 0.7197(7) 0.2092(5) 0.023(2) Uani d U . . 1 . .
O O6 0.1318(10) 0.5735(8) 0.2189(6) 0.036(3) Uani d U . . 1 . .
O O7 0.3888(9) 0.3736(8) 0.3906(6) 0.026(3) Uani d U . . 1 . .
O O8 0.3746(9) 0.2202(8) 0.3938(6) 0.026(3) Uani d U . . 1 . .
O O9 0.1501(9) 0.2797(8) 0.3018(5) 0.021(2) Uani d U . . 1 . .
O O10 0.1395(10) 0.1269(8) 0.3006(6) 0.025(3) Uani d U . . 1 . .
O O11 0.2543(10) 0.2344(8) 0.1633(6) 0.032(3) Uani d U . . 1 . .
O O12 0.2541(9) 0.0819(8) 0.1640(6) 0.028(3) Uani d U . . 1 . .
Ru Ru1 0.27419(12) 0.80307(9) 0.29342(7) 0.0194(4) Uani d U . . 1 . .
Ru Ru2 0.28322(12) 0.65265(9) 0.29936(7) 0.0206(4) Uani d . . . 1 . .
Ru Ru3 0.32183(12) 0.30659(10) 0.27736(7) 0.0214(4) Uani d . . . 1 . .
Ru Ru4 0.31434(12) 0.14963(9) 0.27800(7) 0.0201(4) Uani d . . . 1 . .
C C39 0.268(2) 0.3917(17) 0.0772(12) 0.062(7) Uani d . . . 1 . .
H H39A 0.319752 0.438119 0.127107 0.075000 Uiso calc U . R 1 . .
H H39B 0.199137 0.341013 0.086193 0.075000 Uiso calc U . R 1 . .
Cl Cl3 0.3493(6) 0.3261(5) 0.0149(3) 0.080(2) Uani d . . . 1 . .
Cl Cl4 0.2130(5) 0.4655(4) 0.0394(3) 0.0614(16) Uani d . . . 1 . .
C C40 0.3005(19) 0.8370(16) 0.0609(11) 0.063(6) Uani d . . . 1 . .
H H40A 0.237090 0.869702 0.067112 0.076000 Uiso calc U . R 1 . .
H H40B 0.341595 0.854694 0.112680 0.076000 Uiso calc U . R 1 . .
Cl Cl5 0.2346(5) 0.7013(4) 0.0129(3) 0.0665(17) Uani d . . . 1 . .
Cl Cl6 0.4044(6) 0.8843(5) 0.0082(3) 0.092(2) Uani d . . . 1 . .
C C41 0.9760(17) 0.8869(16) 0.1589(10) 0.052(6) Uani d . . . 1 . .
H H41A 1.052300 0.917008 0.195057 0.062000 Uiso calc U . R 1 . .
H H41B 0.911041 0.855278 0.183218 0.062000 Uiso calc U . R 1 . .
Cl Cl7 0.9889(6) 0.7930(5) 0.0757(4) 0.094(2) Uani d . . . 1 . .
Cl Cl8 0.9434(5) 0.9860(4) 0.1408(3) 0.0634(17) Uani d . . . 1 . .
C C42 0.9861(18) 0.3293(13) 0.1816(10) 0.051(6) Uani d . . . 1 . .
H H42A 1.015071 0.371870 0.151760 0.061000 Uiso calc U . R 1 . .
H H42B 1.057013 0.335043 0.214081 0.061000 Uiso calc U . R 1 . .
Cl Cl9 0.8875(5) 0.3789(5) 0.2412(4) 0.0740(19) Uani d . . . 1 . .
Cl Cl10 0.9179(7) 0.1999(5) 0.1182(4) 0.096(2) Uani d . . . 1 . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 122.1(17) ?
C3 C2 C7 . . 119.8(15) ?
C3 C2 N1 . . 120.6(14) ?
C7 C2 N1 . . 119.7(14) ?
C2 C3 C4 . . 122.3(16) ?
C3 C4 C5 . . 116.0(17) ?
C6 C5 C4 . . 126.0(16) ?
C6 C5 F1 . . 117.3(14) ?
C4 C5 F1 . . 116.7(15) ?
C5 C6 C7 . . 115.4(15) ?
C6 C7 C2 . . 120.5(15) ?
C13 C8 C9 . . 119.0(16) ?
C13 C8 N2 . . 119.9(15) ?
C9 C8 N2 . . 121.1(15) ?
C10 C9 C8 . . 117.3(18) ?
C11 C10 C9 . . 122.(2) ?
C10 C11 F2 . . 117.9(19) ?
C10 C11 C12 . . 123.(2) ?
F2 C11 C12 . . 118.7(19) ?
C13 C12 C11 . . 116.1(19) ?
C8 C13 C12 . . 122.2(18) ?
O1 C14 O2 . . 127.1(13) ?
O1 C14 C15 . . 118.3(13) ?
O2 C14 C15 . . 114.6(13) ?
O4 C16 O3 . . 121.9(16) ?
O4 C16 C17 . . 121.5(14) ?
O3 C16 C17 . . 116.7(14) ?
O5 C18 O6 . . 123.0(13) ?
O5 C18 C19 . . 119.4(14) ?
O6 C18 C19 . . 117.5(14) ?
N4 C20 N3 . . 121.1(16) ?
C26 C21 C22 . . 120.4(16) ?
C26 C21 N3 . . 121.9(14) ?
C22 C21 N3 . . 117.7(15) ?
C23 C22 C21 . . 119.1(17) ?
C24 C23 C22 . . 119.6(18) ?
C23 C24 C25 . . 122.9(17) ?
C23 C24 F3 . . 120.0(16) ?
C25 C24 F3 . . 117.1(16) ?
C24 C25 C26 . . 117.4(17) ?
C21 C26 C25 . . 120.6(16) ?
C32 C27 N4 . . 123.5(16) ?
C32 C27 C28 . . 116.2(15) ?
N4 C27 C28 . . 119.9(15) ?
C29 C28 C27 . . 120.9(17) ?
C30 C29 C28 . . 116.3(18) ?
C31 C30 C29 . . 124.5(16) ?
C31 C30 F4 . . 119.5(16) ?
C29 C30 F4 . . 115.6(16) ?
C30 C31 C32 . . 116.4(17) ?
C31 C32 C27 . . 125.3(18) ?
O8 C33 O7 . . 123.5(15) ?
O8 C33 C34 . . 119.2(15) ?
O7 C33 C34 . . 117.3(14) ?
O10 C35 O9 . . 121.4(16) ?
O10 C35 C36 . . 120.9(15) ?
O9 C35 C36 . . 117.7(15) ?
O11 C37 O12 . . 123.5(14) ?
O11 C37 C38 . . 119.6(15) ?
O12 C37 C38 . . 116.7(14) ?
Ru3 Cl1 Ru2 . . 174.4(2) ?
Ru4 Cl2 Ru1 . 1_545 166.44(19) ?
C1 N1 C2 . . 116.4(15) ?
C1 N1 Ru1 . . 117.7(12) ?
C2 N1 Ru1 . . 125.7(11) ?
C1 N2 C8 . . 115.6(14) ?
C1 N2 Ru2 . . 118.3(12) ?
C8 N2 Ru2 . . 124.3(11) ?
C20 N3 C21 . . 117.5(14) ?
C20 N3 Ru3 . . 118.2(11) ?
C21 N3 Ru3 . . 124.2(10) ?
C20 N4 C27 . . 116.5(14) ?
C20 N4 Ru4 . . 120.0(11) ?
C27 N4 Ru4 . . 123.5(11) ?
C14 O1 Ru1 . . 117.0(9) ?
C14 O2 Ru2 . . 116.5(10) ?
C16 O3 Ru1 . . 119.1(11) ?
C16 O4 Ru2 . . 121.4(10) ?
C18 O5 Ru1 . . 119.8(10) ?
C18 O6 Ru2 . . 118.8(10) ?
C33 O7 Ru3 . . 119.8(10) ?
C33 O8 Ru4 . . 118.1(10) ?
C35 O9 Ru3 . . 120.9(10) ?
C35 O10 Ru4 . . 120.0(11) ?
C37 O11 Ru3 . . 118.7(10) ?
C37 O12 Ru4 . . 118.8(10) ?
O5 Ru1 N1 . . 87.1(5) ?
O5 Ru1 O1 . . 178.6(4) ?
N1 Ru1 O1 . . 93.2(5) ?
O5 Ru1 O3 . . 88.9(4) ?
N1 Ru1 O3 . . 175.8(5) ?
O1 Ru1 O3 . . 90.8(4) ?
O5 Ru1 Ru2 . . 89.7(3) ?
N1 Ru1 Ru2 . . 90.3(4) ?
O1 Ru1 Ru2 . . 88.9(3) ?
O3 Ru1 Ru2 . . 88.6(3) ?
O5 Ru1 Cl2 . 1_565 88.5(3) ?
N1 Ru1 Cl2 . 1_565 96.7(4) ?
O1 Ru1 Cl2 . 1_565 92.8(3) ?
O3 Ru1 Cl2 . 1_565 84.2(3) ?
Ru2 Ru1 Cl2 . 1_565 172.64(12) ?
N2 Ru2 O4 . . 178.4(5) ?
N2 Ru2 O2 . . 89.5(5) ?
O4 Ru2 O2 . . 89.1(4) ?
N2 Ru2 O6 . . 91.4(5) ?
O4 Ru2 O6 . . 90.0(5) ?
O2 Ru2 O6 . . 178.2(5) ?
N2 Ru2 Ru1 . . 90.3(4) ?
O4 Ru2 Ru1 . . 88.8(3) ?
O2 Ru2 Ru1 . . 90.2(3) ?
O6 Ru2 Ru1 . . 88.3(3) ?
N2 Ru2 Cl1 . . 99.0(4) ?
O4 Ru2 Cl1 . . 81.9(3) ?
O2 Ru2 Cl1 . . 94.0(3) ?
O6 Ru2 Cl1 . . 87.4(3) ?
Ru1 Ru2 Cl1 . . 169.82(12) ?
N3 Ru3 O7 . . 91.4(4) ?
N3 Ru3 O11 . . 88.6(5) ?
O7 Ru3 O11 . . 178.1(4) ?
N3 Ru3 O9 . . 177.8(4) ?
O7 Ru3 O9 . . 90.8(4) ?
O11 Ru3 O9 . . 89.2(4) ?
N3 Ru3 Ru4 . . 90.8(4) ?
O7 Ru3 Ru4 . . 88.6(3) ?
O11 Ru3 Ru4 . . 89.5(3) ?
O9 Ru3 Ru4 . . 88.8(3) ?
N3 Ru3 Cl1 . . 97.3(4) ?
O7 Ru3 Cl1 . . 91.4(3) ?
O11 Ru3 Cl1 . . 90.5(3) ?
O9 Ru3 Cl1 . . 83.1(3) ?
Ru4 Ru3 Cl1 . . 171.92(13) ?
N4 Ru4 O12 . . 89.4(5) ?
N4 Ru4 O8 . . 90.9(5) ?
O12 Ru4 O8 . . 179.2(4) ?
N4 Ru4 O10 . . 178.6(5) ?
O12 Ru4 O10 . . 90.4(4) ?
O8 Ru4 O10 . . 89.3(4) ?
N4 Ru4 Ru3 . . 89.8(4) ?
O12 Ru4 Ru3 . . 89.3(3) ?
O8 Ru4 Ru3 . . 89.9(3) ?
O10 Ru4 Ru3 . . 88.8(3) ?
N4 Ru4 Cl2 . . 96.5(4) ?
O12 Ru4 Cl2 . . 86.4(3) ?
O8 Ru4 Cl2 . . 94.3(3) ?
O10 Ru4 Cl2 . . 84.9(3) ?
Ru3 Ru4 Cl2 . . 172.39(11) ?
Cl3 C39 Cl4 . . 111.1(11) ?
Cl6 C40 Cl5 . . 109.8(12) ?
Cl7 C41 Cl8 . . 111.1(10) ?
Cl10 C42 Cl9 . . 112.6(11) ?
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
C1 N1 . 1.317(19) ?
C1 N2 . 1.35(2) ?
C2 C3 . 1.35(2) ?
C2 C7 . 1.40(2) ?
C2 N1 . 1.412(18) ?
C3 C4 . 1.36(2) ?
C4 C5 . 1.39(2) ?
C5 C6 . 1.35(2) ?
C5 F1 . 1.393(17) ?
C6 C7 . 1.40(2) ?
C8 C13 . 1.38(2) ?
C8 C9 . 1.41(2) ?
C8 N2 . 1.438(19) ?
C9 C10 . 1.40(2) ?
C10 C11 . 1.30(3) ?
C11 F2 . 1.38(2) ?
C11 C12 . 1.39(3) ?
C12 C13 . 1.39(2) ?
C14 O1 . 1.258(16) ?
C14 O2 . 1.276(17) ?
C14 C15 . 1.514(19) ?
C16 O4 . 1.262(17) ?
C16 O3 . 1.263(17) ?
C16 C17 . 1.47(2) ?
C18 O5 . 1.250(17) ?
C18 O6 . 1.287(17) ?
C18 C19 . 1.475(19) ?
C20 N4 . 1.320(18) ?
C20 N3 . 1.339(18) ?
C21 C26 . 1.33(2) ?
C21 C22 . 1.40(2) ?
C21 N3 . 1.447(19) ?
C22 C23 . 1.36(2) ?
C23 C24 . 1.32(2) ?
C24 C25 . 1.38(2) ?
C24 F3 . 1.394(18) ?
C25 C26 . 1.39(2) ?
C27 C32 . 1.35(2) ?
C27 N4 . 1.409(18) ?
C27 C28 . 1.41(2) ?
C28 C29 . 1.39(2) ?
C29 C30 . 1.38(2) ?
C30 C31 . 1.34(2) ?
C30 F4 . 1.404(17) ?
C31 C32 . 1.35(2) ?
C33 O8 . 1.252(17) ?
C33 O7 . 1.294(18) ?
C33 C34 . 1.48(2) ?
C35 O10 . 1.258(17) ?
C35 O9 . 1.277(18) ?
C35 C36 . 1.47(2) ?
C37 O11 . 1.260(17) ?
C37 O12 . 1.298(17) ?
C37 C38 . 1.51(2) ?
Cl1 Ru3 . 2.558(4) ?
Cl1 Ru2 . 2.567(4) ?
Cl2 Ru4 . 2.572(4) ?
Cl2 Ru1 1_545 2.573(4) ?
N1 Ru1 . 2.027(14) ?
N2 Ru2 . 2.003(14) ?
N3 Ru3 . 2.019(13) ?
N4 Ru4 . 2.013(13) ?
O1 Ru1 . 2.057(9) ?
O2 Ru2 . 2.032(10) ?
O3 Ru1 . 2.065(11) ?
O4 Ru2 . 2.017(10) ?
O5 Ru1 . 2.012(9) ?
O6 Ru2 . 2.042(10) ?
O7 Ru3 . 2.023(10) ?
O8 Ru4 . 2.049(10) ?
O9 Ru3 . 2.039(11) ?
O10 Ru4 . 2.065(11) ?
O11 Ru3 . 2.037(10) ?
O12 Ru4 . 2.019(10) ?
Ru1 Ru2 . 2.296(2) ?
Ru3 Ru4 . 2.294(2) ?
C39 Cl3 . 1.73(2) ?
C39 Cl4 . 1.761(18) ?
C40 Cl6 . 1.75(2) ?
C40 Cl5 . 1.76(2) ?
C41 Cl7 . 1.71(2) ?
C41 Cl8 . 1.762(19) ?
C42 Cl10 . 1.745(18) ?
C42 Cl9 . 1.76(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C17 H17A F3 . 0.98 2.59 3.418(19) 142.4 ?
C17 H17B F4 1_565 0.98 2.60 3.321(19) 130.5 ?
C17 H17C Cl5 . 0.98 2.99 3.719(17) 132.5 ?
C19 H19B Cl4 . 0.98 2.97 3.67(2) 128.8 ?
C29 H29 Cl8 1_545 0.95 2.96 3.519(19) 119.0 ?
C36 H36A Cl8 1_445 0.98 2.84 3.51(2) 126.3 ?
C36 H36C F1 1_545 0.98 2.61 3.24(2) 122.0 ?
C39 H39A Cl1 . 0.99 2.80 3.57(2) 135.6 ?
C39 H39A O4 . 0.99 2.64 3.41(2) 135.5 ?
C40 H40A Cl7 1_455 0.99 2.83 3.57(2) 131.4 ?
C40 H40B O3 . 0.99 2.55 3.42(2) 146.0 ?
C41 H41A Cl2 1_665 0.99 2.74 3.707(18) 167.1 ?
C41 H41B F4 1_565 0.99 2.57 3.35(2) 134.7 ?
C42 H42A O6 1_655 0.99 2.64 3.28(2) 122.1 ?
C42 H42B Cl1 1_655 0.99 2.90 3.71(2) 139.2 ?
C42 H42B O9 1_655 0.99 2.47 3.37(2) 150.9 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . -2.(3) ?
N1 C2 C3 C4 . . . . 178.2(16) ?
C2 C3 C4 C5 . . . . 1.(3) ?
C3 C4 C5 C6 . . . . 0.(3) ?
C3 C4 C5 F1 . . . . -178.2(14) ?
C4 C5 C6 C7 . . . . 0.(3) ?
F1 C5 C6 C7 . . . . 178.2(13) ?
C5 C6 C7 C2 . . . . -1.(2) ?
C3 C2 C7 C6 . . . . 2.(2) ?
N1 C2 C7 C6 . . . . -178.1(14) ?
C13 C8 C9 C10 . . . . -1.(3) ?
N2 C8 C9 C10 . . . . 178.3(17) ?
C8 C9 C10 C11 . . . . -2.(3) ?
C9 C10 C11 F2 . . . . 179.9(19) ?
C9 C10 C11 C12 . . . . 5.(4) ?
C10 C11 C12 C13 . . . . -5.(4) ?
F2 C11 C12 C13 . . . . -179.8(18) ?
C9 C8 C13 C12 . . . . 1.(3) ?
N2 C8 C13 C12 . . . . -178.4(18) ?
C11 C12 C13 C8 . . . . 2.(3) ?
C26 C21 C22 C23 . . . . -3.(3) ?
N3 C21 C22 C23 . . . . 177.8(15) ?
C21 C22 C23 C24 . . . . 0.(3) ?
C22 C23 C24 C25 . . . . 1.(3) ?
C22 C23 C24 F3 . . . . 178.5(16) ?
C23 C24 C25 C26 . . . . -1.(3) ?
F3 C24 C25 C26 . . . . -178.0(15) ?
C22 C21 C26 C25 . . . . 3.(3) ?
N3 C21 C26 C25 . . . . -177.2(14) ?
C24 C25 C26 C21 . . . . -2.(3) ?
C32 C27 C28 C29 . . . . -5.(2) ?
N4 C27 C28 C29 . . . . -178.0(15) ?
C27 C28 C29 C30 . . . . 1.(3) ?
C28 C29 C30 C31 . . . . 4.(3) ?
C28 C29 C30 F4 . . . . 176.6(15) ?
C29 C30 C31 C32 . . . . -4.(3) ?
F4 C30 C31 C32 . . . . -176.5(14) ?
C30 C31 C32 C27 . . . . -1.(3) ?
N4 C27 C32 C31 . . . . 177.8(15) ?
C28 C27 C32 C31 . . . . 5.(3) ?
N2 C1 N1 C2 . . . . 165.4(14) ?
N2 C1 N1 Ru1 . . . . -9.(2) ?
C3 C2 N1 C1 . . . . -60.(2) ?
C7 C2 N1 C1 . . . . 120.3(17) ?
C3 C2 N1 Ru1 . . . . 113.6(16) ?
C7 C2 N1 Ru1 . . . . -66.3(19) ?
N1 C1 N2 C8 . . . . 165.5(15) ?
N1 C1 N2 Ru2 . . . . 0.(2) ?
C13 C8 N2 C1 . . . . -52.(2) ?
C9 C8 N2 C1 . . . . 128.1(18) ?
C13 C8 N2 Ru2 . . . . 112.4(16) ?
C9 C8 N2 Ru2 . . . . -67.(2) ?
N4 C20 N3 C21 . . . . -176.5(13) ?
N4 C20 N3 Ru3 . . . . 1.4(18) ?
C26 C21 N3 C20 . . . . 60.(2) ?
C22 C21 N3 C20 . . . . -120.3(16) ?
C26 C21 N3 Ru3 . . . . -117.3(15) ?
C22 C21 N3 Ru3 . . . . 62.0(17) ?
N3 C20 N4 C27 . . . . -176.8(13) ?
N3 C20 N4 Ru4 . . . . 2.0(19) ?
C32 C27 N4 C20 . . . . 125.1(17) ?
C28 C27 N4 C20 . . . . -62.1(19) ?
C32 C27 N4 Ru4 . . . . -53.7(19) ?
C28 C27 N4 Ru4 . . . . 119.0(15) ?
O2 C14 O1 Ru1 . . . . 1.(2) ?
C15 C14 O1 Ru1 . . . . 179.8(11) ?
O1 C14 O2 Ru2 . . . . -6.(2) ?
C15 C14 O2 Ru2 . . . . 175.5(10) ?
O4 C16 O3 Ru1 . . . . -3.0(19) ?
C17 C16 O3 Ru1 . . . . 177.0(10) ?
O3 C16 O4 Ru2 . . . . 0.(2) ?
C17 C16 O4 Ru2 . . . . -179.9(10) ?
O6 C18 O5 Ru1 . . . . -5.(2) ?
C19 C18 O5 Ru1 . . . . 177.5(12) ?
O5 C18 O6 Ru2 . . . . 1.(2) ?
C19 C18 O6 Ru2 . . . . 178.3(12) ?
O8 C33 O7 Ru3 . . . . 2.(2) ?
C34 C33 O7 Ru3 . . . . -174.7(12) ?
O7 C33 O8 Ru4 . . . . 1.(2) ?
C34 C33 O8 Ru4 . . . . 177.6(13) ?
O10 C35 O9 Ru3 . . . . 0.(2) ?
C36 C35 O9 Ru3 . . . . -177.6(12) ?
O9 C35 O10 Ru4 . . . . 1.(2) ?
C36 C35 O10 Ru4 . . . . 178.8(12) ?
O12 C37 O11 Ru3 . . . . -2.(2) ?
C38 C37 O11 Ru3 . . . . -176.1(12) ?
O11 C37 O12 Ru4 . . . . 5.(2) ?
C38 C37 O12 Ru4 . . . . 178.8(12) ?
