#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:01:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707588.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_7707588
loop_
_publ_author_name
'Cesari, Cristiana'
'Bortoluzzi, Marco'
'Femoni, Cristina'
'Iapalucci, Maria Carmela'
'Zacchini, Stefano'
_publ_section_title
;
 One-pot atmospheric pressure synthesis of
 [H₃Ru₄(CO)₁₂]<sup/>.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9610
_journal_page_last               9622
_journal_paper_doi               10.1039/d1dt01517f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C29 H44 Br2 Cl2 Cu2 N2 O12 Ru4'
_chemical_formula_weight         1374.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.819(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.849(6)
_cell_length_b                   12.166(3)
_cell_length_c                   31.936(10)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2425
_cell_measurement_theta_min      2.213
_cell_volume                     8748(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.795
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.304
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1322 (selected reflections only, before parameter refinement)
 R(int) = 0.0703 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_description       plate
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.404
_refine_diff_density_min         -5.407
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1706
_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)+(0.0005P)²+3775.1951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3940
_refine_ls_wR_factor_ref         0.4055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5846
_reflns_number_total             7716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01517f3.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7707576--7707590.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7707588
_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   0.546
_shelx_estimated_absorpt_t_max   0.673
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.15007(12) 0.8298(2) 0.18174(9) 0.0191(6) Uani 1 1 d D . . . .
Ru2 Ru 0.04231(13) 0.8229(2) 0.11736(9) 0.0210(7) Uani 1 1 d D . . . .
Ru3 Ru 0.04389(14) 0.9555(2) 0.19489(10) 0.0215(7) Uani 1 1 d D . . . .
H1 H 0.1234(9) 0.9641(19) 0.1950(7) 0.026 Uiso 1 1 d D U . . .
H2 H 0.0280(10) 0.9587(19) 0.1371(7) 0.026 Uiso 1 1 d D U . . .
Ru4 Ru 0.04732(13) 0.7275(2) 0.19736(10) 0.0200(7) Uani 1 1 d . . . . .
Cu1 Cu 0.1499(2) 0.8308(4) 0.09938(14) 0.0248(10) Uani 1 1 d . . . . .
Cu2 Cu 0.1116(2) 1.0048(4) 0.13283(15) 0.0252(10) Uani 1 1 d D . . . .
Br1 Br 0.1959(2) 0.7760(4) 0.04534(12) 0.0347(10) Uani 1 1 d . . . . .
Br2 Br 0.1297(2) 1.1776(4) 0.10939(15) 0.0392(11) Uani 1 1 d . . . . .
C1 C 0.0594(16) 0.683(3) 0.0981(11) 0.021(8) Uani 1 1 d . U . . .
C2 C -0.0344(17) 0.706(3) 0.1990(12) 0.024(8) Uani 1 1 d . U . . .
C3 C 0.0729(16) 0.703(3) 0.2564(12) 0.022(8) Uani 1 1 d . U . . .
C4 C 0.1799(16) 0.813(3) 0.2397(12) 0.023(8) Uani 1 1 d . U . . .
C5 C 0.0453(16) 1.111(3) 0.1941(12) 0.021(8) Uani 1 1 d . U . . .
C6 C 0.0568(19) 0.941(3) 0.2549(13) 0.031(9) Uani 1 1 d . U . . .
C7 C 0.0601(13) 0.580(2) 0.1818(9) 0.006(6) Uani 1 1 d . U . . .
C8 C 0.1700(16) 0.689(3) 0.1672(11) 0.021(8) Uani 1 1 d . U . . .
C9 C 0.2218(18) 0.900(3) 0.1676(13) 0.028(9) Uani 1 1 d . U . . .
C10 C 0.0448(19) 0.894(3) 0.0647(13) 0.030(9) Uani 1 1 d . U . . .
C11 C -0.039(2) 0.792(3) 0.1094(14) 0.034(10) Uani 1 1 d . U . . .
C12 C -0.040(2) 0.946(4) 0.1895(17) 0.052(13) Uani 1 1 d . U . . .
O1 O 0.0674(13) 0.598(2) 0.0865(9) 0.032(7) Uani 1 1 d . . . . .
O2 O -0.0840(13) 0.689(2) 0.1993(10) 0.037(7) Uani 1 1 d . U . . .
O3 O 0.0853(13) 0.684(2) 0.2919(9) 0.035(7) Uani 1 1 d . U . . .
O4 O 0.1986(12) 0.805(3) 0.2759(9) 0.046(9) Uani 1 1 d . . . . .
O5 O 0.0497(16) 1.208(3) 0.1950(11) 0.051(9) Uani 1 1 d . . . . .
O6 O 0.0698(15) 0.937(2) 0.2912(9) 0.041(8) Uani 1 1 d . U . . .
O7 O 0.0662(16) 0.489(3) 0.1716(9) 0.047(9) Uani 1 1 d . . . . .
O8 O 0.1884(13) 0.601(2) 0.1613(11) 0.043(8) Uani 1 1 d . . . . .
O9 O 0.2632(14) 0.935(3) 0.1633(12) 0.058(10) Uani 1 1 d . . . . .
O10 O 0.0362(14) 0.929(3) 0.0297(10) 0.045(8) Uani 1 1 d . . . . .
O11 O -0.0888(12) 0.772(2) 0.1017(11) 0.042(8) Uani 1 1 d . . . . .
O12 O -0.091(2) 0.936(4) 0.1842(15) 0.080(13) Uani 1 1 d . U . . .
N1 N 0.9227(12) 0.301(2) 0.0789(9) 0.034(4) Uani 1 1 d D U . . .
C101 C 0.9491(18) 0.198(2) 0.0975(13) 0.036(6) Uani 1 1 d D U . . .
H10A H 0.9436 0.1942 0.1275 0.043 Uiso 1 1 calc R U . . .
H10B H 0.9924 0.2000 0.0972 0.043 Uiso 1 1 calc R U . . .
C102 C 0.923(2) 0.095(3) 0.0745(14) 0.041(9) Uani 1 1 d D U . . .
H10C H 0.9428 0.0299 0.0885 0.062 Uiso 1 1 calc R U . . .
H10D H 0.8804 0.0913 0.0752 0.062 Uiso 1 1 calc R U . . .
H10E H 0.9293 0.0971 0.0449 0.062 Uiso 1 1 calc R U . . .
C103 C 0.8575(13) 0.304(4) 0.0773(11) 0.035(6) Uani 1 1 d D U . . .
H10F H 0.8397 0.2433 0.0589 0.043 Uiso 1 1 calc R U . . .
H10G H 0.8423 0.3739 0.0634 0.043 Uiso 1 1 calc R U . . .
C104 C 0.8359(19) 0.296(4) 0.1199(12) 0.039(8) Uani 1 1 d D U . . .
H10H H 0.7924 0.2986 0.1152 0.058 Uiso 1 1 calc R U . . .
H10I H 0.8494 0.2262 0.1337 0.058 Uiso 1 1 calc R U . . .
H10J H 0.8520 0.3571 0.1382 0.058 Uiso 1 1 calc R U . . .
C105 C 0.9530(18) 0.385(2) 0.1083(12) 0.034(6) Uani 1 1 d D U . . .
H10K H 0.9964 0.3797 0.1089 0.041 Uiso 1 1 calc R U . . .
H10L H 0.9454 0.3695 0.1374 0.041 Uiso 1 1 calc R U . . .
C106 C 0.9322(18) 0.502(3) 0.0956(15) 0.037(8) Uani 1 1 d D U . . .
H10M H 0.9535 0.5545 0.1160 0.056 Uiso 1 1 calc R U . . .
H10N H 0.9404 0.5181 0.0671 0.056 Uiso 1 1 calc R U . . .
H10O H 0.8894 0.5079 0.0956 0.056 Uiso 1 1 calc R U . . .
C107 C 0.9348(15) 0.311(3) 0.0351(10) 0.035(6) Uani 1 1 d D U . . .
H10P H 0.9147 0.3776 0.0220 0.042 Uiso 1 1 calc R U . . .
H10Q H 0.9169 0.2468 0.0186 0.042 Uiso 1 1 calc R U . . .
C108 C 1.0006(15) 0.317(4) 0.0311(15) 0.041(8) Uani 1 1 d D U . . .
H10R H 1.0042 0.3233 0.0010 0.061 Uiso 1 1 calc R U . . .
H10S H 1.0187 0.3816 0.0465 0.061 Uiso 1 1 calc R U . . .
H10T H 1.0210 0.2505 0.0431 0.061 Uiso 1 1 calc R U . . .
N2 N 0.2500 0.107(4) 0.0000 0.052(7) Uani 1 2 d DS TU P A .
C201 C 0.1998(13) 0.183(3) 0.0008(16) 0.047(7) Uani 1 1 d D U . . .
H20A H 0.1981 0.2356 -0.0229 0.056 Uiso 1 1 calc R U . . .
H20B H 0.2071 0.2248 0.0277 0.056 Uiso 1 1 calc R U . . .
C202 C 0.1395(17) 0.125(4) -0.0030(15) 0.044(9) Uani 1 1 d D U . . .
H20C H 0.1084 0.1802 -0.0022 0.066 Uiso 1 1 calc R U . . .
H20D H 0.1313 0.0847 -0.0298 0.066 Uiso 1 1 calc R U . . .
H20E H 0.1403 0.0739 0.0208 0.066 Uiso 1 1 calc R U . . .
C203 C 0.266(2) 0.046(4) 0.0402(10) 0.056(8) Uani 1 1 d D U . . .
H20F H 0.3036 0.0060 0.0398 0.068 Uiso 0.72(7) 1 calc R U P A 1
H20G H 0.2347 -0.0090 0.0422 0.068 Uiso 0.72(7) 1 calc R U P A 1
H20H H 0.2787 0.0954 0.0647 0.068 Uiso 0.28(7) 1 calc R U P A 2
H20I H 0.2968 -0.0102 0.0387 0.068 Uiso 0.28(7) 1 calc R U P A 2
C204 C 0.273(3) 0.120(6) 0.0794(19) 0.055(12) Uani 0.72(7) 1 d D U P A 1
H20J H 0.2839 0.0755 0.1051 0.082 Uiso 0.72(7) 1 calc R U P A 1
H20K H 0.3049 0.1741 0.0779 0.082 Uiso 0.72(7) 1 calc R U P A 1
H20L H 0.2359 0.1591 0.0803 0.082 Uiso 0.72(7) 1 calc R U P A 1
C214 C 0.205(4) -0.005(13) 0.041(5) 0.045(14) Uani 0.28(7) 1 d D U P A 2
H21A H 0.2066 -0.0502 0.0664 0.067 Uiso 0.28(7) 1 calc R U P A 2
H21B H 0.1755 0.0540 0.0412 0.067 Uiso 0.28(7) 1 calc R U P A 2
H21C H 0.1934 -0.0503 0.0155 0.067 Uiso 0.28(7) 1 calc R U P A 2
N3 N 0.748(2) 0.762(3) 0.2496(13) 0.050(10) Uiso 0.5 1 d G U P B -1
C301 C 0.743(3) 0.647(4) 0.2637(18) 0.057(12) Uiso 0.5 1 d G U P B -1
H30A H 0.7577 0.6435 0.2946 0.068 Uiso 0.5 1 calc R U P B -1
H30B H 0.7692 0.6006 0.2495 0.068 Uiso 0.5 1 calc R U P B -1
C302 C 0.681(3) 0.600(4) 0.255(2) 0.08(2) Uiso 0.5 1 d G U P B -1
H30C H 0.6815 0.5239 0.2652 0.115 Uiso 0.5 1 calc R U P B -1
H30D H 0.6544 0.6439 0.2694 0.115 Uiso 0.5 1 calc R U P B -1
H30E H 0.6659 0.6008 0.2241 0.115 Uiso 0.5 1 calc R U P B -1
C303 C 0.711(2) 0.839(4) 0.2695(17) 0.053(12) Uiso 0.5 1 d G U P B -1
H30F H 0.6686 0.8190 0.2594 0.064 Uiso 0.5 1 calc R U P B -1
H30G H 0.7166 0.9140 0.2589 0.064 Uiso 0.5 1 calc R U P B -1
C304 C 0.721(3) 0.843(6) 0.3180(18) 0.055(18) Uiso 0.5 1 d G U P B -1
H30H H 0.6934 0.8961 0.3273 0.082 Uiso 0.5 1 calc R U P B -1
H30I H 0.7137 0.7701 0.3292 0.082 Uiso 0.5 1 calc R U P B -1
H30J H 0.7618 0.8654 0.3287 0.082 Uiso 0.5 1 calc R U P B -1
C305 C 0.812(2) 0.788(5) 0.2651(17) 0.058(13) Uiso 0.5 1 d G U P B -1
H30K H 0.8370 0.7351 0.2523 0.069 Uiso 0.5 1 calc R U P B -1
H30L H 0.8208 0.7781 0.2963 0.069 Uiso 0.5 1 calc R U P B -1
C306 C 0.828(3) 0.906(5) 0.254(2) 0.08(2) Uiso 0.5 1 d G U P B -1
H30M H 0.8705 0.9188 0.2647 0.119 Uiso 0.5 1 calc R U P B -1
H30N H 0.8205 0.9152 0.2230 0.119 Uiso 0.5 1 calc R U P B -1
H30O H 0.8043 0.9581 0.2670 0.119 Uiso 0.5 1 calc R U P B -1
C307 C 0.729(2) 0.771(5) 0.2027(14) 0.052(12) Uiso 0.5 1 d G U P B -1
H30P H 0.7301 0.8494 0.1949 0.063 Uiso 0.5 1 calc R U P B -1
H30Q H 0.6876 0.7461 0.1960 0.063 Uiso 0.5 1 calc R U P B -1
C308 C 0.764(3) 0.708(6) 0.1737(16) 0.061(19) Uiso 0.5 1 d G U P B -1
H30R H 0.7468 0.7211 0.1440 0.091 Uiso 0.5 1 calc R U P B -1
H30S H 0.8057 0.7328 0.1788 0.091 Uiso 0.5 1 calc R U P B -1
H30T H 0.7630 0.6289 0.1798 0.091 Uiso 0.5 1 calc R U P B -1
C401 C 0.1823(10) 0.472(4) 0.0678(9) 0.047(7) Uani 1 1 d D U . . .
H40A H 0.1638 0.4333 0.0895 0.056 Uiso 1 1 calc R U . . .
H40B H 0.1790 0.5519 0.0724 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1444(7) 0.4382(10) 0.0174(4) 0.056(3) Uani 1 1 d D U . . .
Cl2 Cl 0.2574(6) 0.4357(12) 0.0741(5) 0.067(4) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
C8 Ru1 C4 94.8(16) . . ?
C8 Ru1 C9 95.2(16) . . ?
C4 Ru1 C9 95.6(16) . . ?
C8 Ru1 Cu1 73.2(11) . . ?
C4 Ru1 Cu1 158.2(11) . . ?
C9 Ru1 Cu1 68.1(12) . . ?
C8 Ru1 Cu2 130.8(11) . . ?
C4 Ru1 Cu2 133.4(11) . . ?
C9 Ru1 Cu2 74.2(12) . . ?
Cu1 Ru1 Cu2 58.16(15) . . ?
C8 Ru1 Ru4 83.3(11) . . ?
C4 Ru1 Ru4 87.1(11) . . ?
C9 Ru1 Ru4 177.0(12) . . ?
Cu1 Ru1 Ru4 108.94(16) . . ?
Cu2 Ru1 Ru4 104.85(15) . . ?
C8 Ru1 Ru2 90.6(11) . . ?
C4 Ru1 Ru2 144.3(11) . . ?
C9 Ru1 Ru2 119.1(12) . . ?
Cu1 Ru1 Ru2 55.94(13) . . ?
Cu2 Ru1 Ru2 57.61(13) . . ?
Ru4 Ru1 Ru2 58.51(10) . . ?
C8 Ru1 Ru3 139.2(11) . . ?
C4 Ru1 Ru3 94.9(11) . . ?
C9 Ru1 Ru3 123.1(11) . . ?
Cu1 Ru1 Ru3 106.16(15) . . ?
Cu2 Ru1 Ru3 58.69(13) . . ?
Ru4 Ru1 Ru3 57.79(10) . . ?
Ru2 Ru1 Ru3 60.17(10) . . ?
C8 Ru1 H1 174.8(13) . . ?
C4 Ru1 H1 87.0(13) . . ?
C9 Ru1 H1 89.5(13) . . ?
Cu1 Ru1 H1 106.6(7) . . ?
Cu2 Ru1 H1 48.5(7) . . ?
Ru4 Ru1 H1 91.9(7) . . ?
Ru2 Ru1 H1 85.1(7) . . ?
Ru3 Ru1 H1 35.6(7) . . ?
C1 Ru2 C11 91.7(17) . . ?
C1 Ru2 C10 94.9(17) . . ?
C11 Ru2 C10 98.7(18) . . ?
C1 Ru2 Cu1 72.8(11) . . ?
C11 Ru2 Cu1 157.7(13) . . ?
C10 Ru2 Cu1 67.6(13) . . ?
C1 Ru2 Cu2 130.7(11) . . ?
C11 Ru2 Cu2 136.4(13) . . ?
C10 Ru2 Cu2 71.6(13) . . ?
Cu1 Ru2 Cu2 58.02(15) . . ?
C1 Ru2 Ru4 86.8(11) . . ?
C11 Ru2 Ru4 85.7(13) . . ?
C10 Ru2 Ru4 175.2(13) . . ?
Cu1 Ru2 Ru4 108.80(15) . . ?
Cu2 Ru2 Ru4 103.93(15) . . ?
C1 Ru2 Ru1 93.4(11) . . ?
C11 Ru2 Ru1 142.9(13) . . ?
C10 Ru2 Ru1 117.4(13) . . ?
Cu1 Ru2 Ru1 56.26(13) . . ?
Cu2 Ru2 Ru1 56.95(13) . . ?
Ru4 Ru2 Ru1 58.04(10) . . ?
C1 Ru2 Ru3 143.0(11) . . ?
C11 Ru2 Ru3 95.4(13) . . ?
C10 Ru2 Ru3 119.6(13) . . ?
Cu1 Ru2 Ru3 106.64(15) . . ?
Cu2 Ru2 Ru3 58.59(13) . . ?
Ru4 Ru2 Ru3 57.74(10) . . ?
Ru1 Ru2 Ru3 60.42(10) . . ?
C1 Ru2 H2 178.1(14) . . ?
C11 Ru2 H2 89.9(15) . . ?
C10 Ru2 H2 85.8(14) . . ?
Cu1 Ru2 H2 105.9(7) . . ?
Cu2 Ru2 H2 48.0(7) . . ?
Ru4 Ru2 H2 92.4(7) . . ?
Ru1 Ru2 H2 84.8(7) . . ?
Ru3 Ru2 H2 35.8(7) . . ?
C5 Ru3 C6 96.2(16) . . ?
C5 Ru3 C12 94.7(19) . . ?
C6 Ru3 C12 94(2) . . ?
C5 Ru3 Ru4 177.4(11) . . ?
C6 Ru3 Ru4 83.0(12) . . ?
C12 Ru3 Ru4 87.9(16) . . ?
C5 Ru3 Cu2 76.2(11) . . ?
C6 Ru3 Cu2 137.0(13) . . ?
C12 Ru3 Cu2 128.7(17) . . ?
Ru4 Ru3 Cu2 102.68(15) . . ?
C5 Ru3 Ru2 122.2(11) . . ?
C6 Ru3 Ru2 140.7(12) . . ?
C12 Ru3 Ru2 91.3(16) . . ?
Ru4 Ru3 Ru2 58.25(10) . . ?
Cu2 Ru3 Ru2 56.52(13) . . ?
C5 Ru3 Ru1 119.9(11) . . ?
C6 Ru3 Ru1 96.1(12) . . ?
C12 Ru3 Ru1 142.6(16) . . ?
Ru4 Ru3 Ru1 57.83(10) . . ?
Cu2 Ru3 Ru1 55.98(12) . . ?
Ru2 Ru3 Ru1 59.41(10) . . ?
C5 Ru3 H1 85.6(13) . . ?
C6 Ru3 H1 91.2(14) . . ?
C12 Ru3 H1 175.0(18) . . ?
Ru4 Ru3 H1 92.0(7) . . ?
Cu2 Ru3 H1 46.5(7) . . ?
Ru2 Ru3 H1 84.4(7) . . ?
Ru1 Ru3 H1 35.6(7) . . ?
C5 Ru3 H2 88.1(13) . . ?
C6 Ru3 H2 175.1(15) . . ?
C12 Ru3 H2 83.5(18) . . ?
Ru4 Ru3 H2 92.9(7) . . ?
Cu2 Ru3 H2 46.5(7) . . ?
Ru2 Ru3 H2 35.8(7) . . ?
Ru1 Ru3 H2 83.9(7) . . ?
H1 Ru3 H2 91.6(10) . . ?
C2 Ru4 C3 95.1(15) . . ?
C2 Ru4 C7 94.3(14) . . ?
C3 Ru4 C7 94.5(14) . . ?
C2 Ru4 Ru3 96.5(11) . . ?
C3 Ru4 Ru3 100.6(11) . . ?
C7 Ru4 Ru3 160.5(9) . . ?
C2 Ru4 Ru1 159.0(11) . . ?
C3 Ru4 Ru1 97.0(11) . . ?
C7 Ru4 Ru1 101.8(9) . . ?
Ru3 Ru4 Ru1 64.38(11) . . ?
C2 Ru4 Ru2 101.3(11) . . ?
C3 Ru4 Ru2 158.6(11) . . ?
C7 Ru4 Ru2 98.0(9) . . ?
Ru3 Ru4 Ru2 64.01(11) . . ?
Ru1 Ru4 Ru2 63.45(10) . . ?
Br1 Cu1 Cu2 141.9(2) . . ?
Br1 Cu1 Ru2 136.9(2) . . ?
Cu2 Cu1 Ru2 62.89(16) . . ?
Br1 Cu1 Ru1 146.9(2) . . ?
Cu2 Cu1 Ru1 62.24(15) . . ?
Ru2 Cu1 Ru1 67.80(13) . . ?
Br2 Cu2 Cu1 121.5(2) . . ?
Br2 Cu2 Ru1 148.6(3) . . ?
Cu1 Cu2 Ru1 59.60(15) . . ?
Br2 Cu2 Ru2 145.0(2) . . ?
Cu1 Cu2 Ru2 59.09(15) . . ?
Ru1 Cu2 Ru2 65.44(13) . . ?
Br2 Cu2 Ru3 125.7(2) . . ?
Cu1 Cu2 Ru3 112.67(19) . . ?
Ru1 Cu2 Ru3 65.33(13) . . ?
Ru2 Cu2 Ru3 64.89(13) . . ?
Br2 Cu2 H1 123.0(7) . . ?
Cu1 Cu2 H1 102.0(6) . . ?
Ru1 Cu2 H1 42.4(6) . . ?
Ru2 Cu2 H1 87.4(7) . . ?
Ru3 Cu2 H1 40.8(6) . . ?
Br2 Cu2 H2 120.2(7) . . ?
Cu1 Cu2 H2 101.0(6) . . ?
Ru1 Cu2 H2 87.7(7) . . ?
Ru2 Cu2 H2 42.0(6) . . ?
Ru3 Cu2 H2 40.8(6) . . ?
H1 Cu2 H2 80.4(9) . . ?
O1 C1 Ru2 177(3) . . ?
O2 C2 Ru4 177(3) . . ?
O3 C3 Ru4 175(3) . . ?
O4 C4 Ru1 178(4) . . ?
O5 C5 Ru3 176(4) . . ?
O6 C6 Ru3 173(4) . . ?
O7 C7 Ru4 178(3) . . ?
O8 C8 Ru1 172(3) . . ?
O9 C9 Ru1 174(4) . . ?
O10 C10 Ru2 167(4) . . ?
O11 C11 Ru2 175(4) . . ?
O12 C12 Ru3 176(5) . . ?
C101 N1 C105 102(2) . . ?
C101 N1 C107 109(3) . . ?
C105 N1 C107 114(3) . . ?
C101 N1 C103 112(3) . . ?
C105 N1 C103 111(3) . . ?
C107 N1 C103 108(2) . . ?
N1 C101 C102 114(3) . . ?
N1 C101 H10A 108.7 . . ?
C102 C101 H10A 108.7 . . ?
N1 C101 H10B 108.7 . . ?
C102 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 116(3) . . ?
N1 C103 H10F 108.2 . . ?
C104 C103 H10F 108.2 . . ?
N1 C103 H10G 108.2 . . ?
C104 C103 H10G 108.2 . . ?
H10F C103 H10G 107.4 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C105 C106 112(3) . . ?
N1 C105 H10K 109.1 . . ?
C106 C105 H10K 109.1 . . ?
N1 C105 H10L 109.1 . . ?
C106 C105 H10L 109.1 . . ?
H10K C105 H10L 107.9 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 115(3) . . ?
N1 C107 H10P 108.4 . . ?
C108 C107 H10P 108.4 . . ?
N1 C107 H10Q 108.4 . . ?
C108 C107 H10Q 108.4 . . ?
H10P C107 H10Q 107.5 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C203 N2 C203 120(5) 2 . ?
C203 N2 C201 112(3) 2 2 ?
C203 N2 C201 105(3) . 2 ?
C203 N2 C201 105(3) 2 . ?
C203 N2 C201 112(3) . . ?
C201 N2 C201 103(3) 2 . ?
N2 C201 C202 114(3) . . ?
N2 C201 H20A 108.7 . . ?
C202 C201 H20A 108.7 . . ?
N2 C201 H20B 108.7 . . ?
C202 C201 H20B 108.7 . . ?
H20A C201 H20B 107.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N2 C203 C214 97(7) . . ?
N2 C203 C204 113(4) . . ?
N2 C203 H20F 109.0 . . ?
C204 C203 H20F 109.0 . . ?
N2 C203 H20G 109.0 . . ?
C204 C203 H20G 109.0 . . ?
H20F C203 H20G 107.8 . . ?
N2 C203 H20H 112.3 . . ?
C214 C203 H20H 112.3 . . ?
N2 C203 H20I 112.3 . . ?
C214 C203 H20I 112.3 . . ?
H20H C203 H20I 109.9 . . ?
C203 C204 H20J 109.5 . . ?
C203 C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
C203 C204 H20L 109.5 . . ?
H20J C204 H20L 109.5 . . ?
H20K C204 H20L 109.5 . . ?
C203 C214 H21A 109.5 . . ?
C203 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C203 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C301 N3 C303 112.2 . . ?
C301 N3 C305 102.9 . . ?
C303 N3 C305 109.6 . . ?
C301 N3 C307 110.0 . . ?
C303 N3 C307 107.3 . . ?
C305 N3 C307 114.9 . . ?
N3 C301 C302 115.4 . . ?
N3 C301 H30A 108.4 . . ?
C302 C301 H30A 108.4 . . ?
N3 C301 H30B 108.4 . . ?
C302 C301 H30B 108.4 . . ?
H30A C301 H30B 107.5 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N3 C303 C304 117.1 . . ?
N3 C303 H30F 108.0 . . ?
C304 C303 H30F 108.0 . . ?
N3 C303 H30G 108.0 . . ?
C304 C303 H30G 108.0 . . ?
H30F C303 H30G 107.3 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
N3 C305 C306 112.2 . . ?
N3 C305 H30K 109.2 . . ?
C306 C305 H30K 109.2 . . ?
N3 C305 H30L 109.2 . . ?
C306 C305 H30L 109.2 . . ?
H30K C305 H30L 107.9 . . ?
C305 C306 H30M 109.5 . . ?
C305 C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
C305 C306 H30O 109.5 . . ?
H30M C306 H30O 109.5 . . ?
H30N C306 H30O 109.5 . . ?
N3 C307 C308 118.8 . . ?
N3 C307 H30P 107.6 . . ?
C308 C307 H30P 107.6 . . ?
N3 C307 H30Q 107.6 . . ?
C308 C307 H30Q 107.6 . . ?
H30P C307 H30Q 107.0 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
H30R C308 H30T 109.5 . . ?
H30S C308 H30T 109.5 . . ?
Cl1 C401 Cl2 111.8(16) . . ?
Cl1 C401 H40A 109.3 . . ?
Cl2 C401 H40A 109.3 . . ?
Cl1 C401 H40B 109.3 . . ?
Cl2 C401 H40B 109.3 . . ?
H40A C401 H40B 107.9 . . ?
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 C8 1.85(4) . ?
Ru1 C4 1.87(4) . ?
Ru1 C9 1.97(4) . ?
Ru1 Cu1 2.629(5) . ?
Ru1 Cu2 2.698(5) . ?
Ru1 Ru4 2.777(4) . ?
Ru1 Ru2 2.927(4) . ?
Ru1 Ru3 2.958(4) . ?
Ru1 H1 1.82(2) . ?
Ru2 C1 1.87(4) . ?
Ru2 C11 1.87(4) . ?
Ru2 C10 1.90(4) . ?
Ru2 Cu1 2.620(5) . ?
Ru2 Cu2 2.718(6) . ?
Ru2 Ru4 2.791(4) . ?
Ru2 Ru3 2.950(4) . ?
Ru2 H2 1.82(2) . ?
Ru3 C5 1.89(4) . ?
Ru3 C6 1.90(4) . ?
Ru3 C12 1.90(6) . ?
Ru3 Ru4 2.776(4) . ?
Ru3 Cu2 2.781(5) . ?
Ru3 H1 1.82(2) . ?
Ru3 H2 1.82(2) . ?
Ru4 C2 1.89(4) . ?
Ru4 C3 1.90(4) . ?
Ru4 C7 1.90(3) . ?
Cu1 Br1 2.269(6) . ?
Cu1 Cu2 2.590(6) . ?
Cu2 Br2 2.293(6) . ?
Cu2 H1 2.02(2) . ?
Cu2 H2 2.02(2) . ?
C1 O1 1.13(4) . ?
C2 O2 1.15(4) . ?
C3 O3 1.14(4) . ?
C4 O4 1.17(4) . ?
C5 O5 1.18(4) . ?
C6 O6 1.15(5) . ?
C7 O7 1.16(4) . ?
C8 O8 1.18(4) . ?
C9 O9 1.07(5) . ?
C10 O10 1.18(5) . ?
C11 O11 1.15(5) . ?
C12 O12 1.14(6) . ?
N1 C101 1.471(19) . ?
N1 C105 1.474(19) . ?
N1 C107 1.477(19) . ?
N1 C103 1.481(19) . ?
C101 C102 1.526(19) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.531(19) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.533(19) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.532(19) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N2 C203 1.472(10) 2 ?
N2 C203 1.472(10) . ?
N2 C201 1.474(10) 2 ?
N2 C201 1.474(10) . ?
C201 C202 1.530(10) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C214 1.530(10) . ?
C203 C204 1.531(10) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C203 H20I 0.9900 . ?
C204 H20J 0.9800 . ?
C204 H20K 0.9800 . ?
C204 H20L 0.9800 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
N3 C301 1.4820 . ?
N3 C303 1.4833 . ?
N3 C305 1.4847 . ?
N3 C307 1.4914 . ?
C301 C302 1.5177 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C303 C304 1.5288 . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C304 H30J 0.9800 . ?
C305 C306 1.5398 . ?
C305 H30K 0.9900 . ?
C305 H30L 0.9900 . ?
C306 H30M 0.9800 . ?
C306 H30N 0.9800 . ?
C306 H30O 0.9800 . ?
C307 C308 1.5263 . ?
C307 H30P 0.9900 . ?
C307 H30Q 0.9900 . ?
C308 H30R 0.9800 . ?
C308 H30S 0.9800 . ?
C308 H30T 0.9800 . ?
C401 Cl1 1.741(19) . ?
C401 Cl2 1.749(19) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
