#------------------------------------------------------------------------------
#$Date: 2022-01-05 02:04:14 +0200 (Wed, 05 Jan 2022) $
#$Revision: 271804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709213.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_7709213
loop_
_publ_author_name
'Cesari, Cristiana'
'Bortoluzzi, Marco'
'Femoni, Cristina'
'Iapalucci, Maria Carmela'
'Zacchini, Stefano'
_publ_section_title
;
 Synthesis, molecular structure and fluxional behavior of the elusive
 [HRu4(CO)12]3-- carbonyl anion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03622J
_journal_year                    2022
_chemical_formula_sum            'C35 H35 N2 O9 P Ru3'
_chemical_formula_weight         961.83
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.095(3)
_cell_angle_beta                 99.075(3)
_cell_angle_gamma                100.292(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1727(11)
_cell_length_b                   11.9062(12)
_cell_length_c                   14.3383(14)
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.458
_cell_measurement_theta_min      2.2915
_cell_volume                     1852.3(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0604
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23609
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.439
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.4364
_exptl_absorpt_correction_T_min  0.3305
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1870 (selected reflections only, before parameter refinement)
 R(int) = 0.0560 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       needle
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.438
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0521
_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)+10.3236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5629
_reflns_number_total             6537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03622j3.cif
_cod_data_source_block           9
_cod_database_code               7709213
_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   0.799
_shelx_estimated_absorpt_t_max   0.870
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.89867(4) 0.30224(4) 0.21581(3) 0.00930(12) Uani 1 1 d . . . . .
Ru2 Ru 0.86411(4) 0.29927(4) 0.40012(3) 0.00958(12) Uani 1 1 d . . . . .
Ru3 Ru 0.78764(4) 0.10427(4) 0.28810(3) 0.00911(12) Uani 1 1 d . . . . .
C1 C 1.0594(6) 0.3061(5) 0.1948(5) 0.0189(14) Uani 1 1 d . U . . .
C2 C 0.8703(6) 0.4001(5) 0.1142(4) 0.0165(14) Uani 1 1 d . U . . .
C3 C 0.7904(6) 0.3803(5) 0.4806(4) 0.0158(14) Uani 1 1 d . U . . .
C4 C 1.0090(6) 0.3094(5) 0.4887(5) 0.0168(14) Uani 1 1 d . U . . .
C5 C 0.6396(6) 0.0016(5) 0.2536(4) 0.0148(13) Uani 1 1 d . U . . .
C6 C 0.8717(6) -0.0168(5) 0.3175(5) 0.0169(14) Uani 1 1 d . U . . .
C7 C 0.9542(6) 0.4295(5) 0.3250(4) 0.0138(13) Uani 1 1 d . U . . .
C8 C 0.7998(5) 0.1311(5) 0.4377(4) 0.0107(12) Uani 1 1 d . U . . .
C9 C 0.8522(5) 0.1348(5) 0.1575(4) 0.0124(13) Uani 1 1 d . U . . .
O1 O 1.1580(4) 0.3083(4) 0.1815(4) 0.0375(14) Uani 1 1 d . U . . .
O2 O 0.8570(5) 0.4621(4) 0.0553(3) 0.0330(13) Uani 1 1 d . U . . .
O3 O 0.7443(4) 0.4295(4) 0.5290(3) 0.0231(11) Uani 1 1 d . U . . .
O4 O 1.0986(4) 0.3174(4) 0.5398(3) 0.0260(11) Uani 1 1 d . U . . .
O5 O 0.5475(4) -0.0602(4) 0.2322(3) 0.0236(11) Uani 1 1 d . U . . .
O6 O 0.9174(4) -0.0926(4) 0.3381(4) 0.0279(12) Uani 1 1 d . U . . .
O7 O 1.0173(4) 0.5215(4) 0.3362(3) 0.0241(11) Uani 1 1 d . U . . .
O8 O 0.7915(4) 0.0750(4) 0.5029(3) 0.0199(10) Uani 1 1 d . U . . .
O9 O 0.8694(4) 0.0832(4) 0.0921(3) 0.0162(9) Uani 1 1 d . U . . .
N1 N 0.7318(4) 0.2658(4) 0.2746(3) 0.0085(10) Uani 1 1 d . . . . .
P1 P 0.60181(14) 0.30532(13) 0.24719(11) 0.0105(3) Uani 1 1 d . . . . .
C11 C 0.5129(5) 0.2304(5) 0.1417(4) 0.0128(12) Uani 1 1 d . U . . .
C12 C 0.3853(6) 0.2040(5) 0.1320(5) 0.0172(13) Uani 1 1 d . U . . .
H12 H 0.3443 0.2271 0.1800 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3178(6) 0.1441(5) 0.0523(5) 0.0178(13) Uani 1 1 d . U . . .
H13 H 0.2305 0.1257 0.0455 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3781(6) 0.1115(5) -0.0168(5) 0.0223(15) Uani 1 1 d . U . . .
H14 H 0.3319 0.0698 -0.0713 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5048(6) 0.1387(5) -0.0081(4) 0.0160(13) Uani 1 1 d . U . . .
H15 H 0.5452 0.1158 -0.0565 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5720(6) 0.1982(5) 0.0699(4) 0.0150(13) Uani 1 1 d . U . . .
H16 H 0.6592 0.2177 0.0754 0.018 Uiso 1 1 calc R U . . .
C21 C 0.6174(9) 0.4535(7) 0.2233(7) 0.015(2) Uani 0.538(15) 1 d G U P A 1
C22 C 0.6987(9) 0.5337(10) 0.2839(7) 0.016(2) Uani 0.538(15) 1 d G U P A 1
H22 H 0.7472 0.5095 0.3381 0.019 Uiso 0.538(15) 1 calc R U P A 1
C23 C 0.7092(9) 0.6493(9) 0.2653(8) 0.022(2) Uani 0.538(15) 1 d G U P A 1
H23 H 0.7648 0.7041 0.3068 0.027 Uiso 0.538(15) 1 calc R U P A 1
C24 C 0.6384(10) 0.6846(6) 0.1861(8) 0.024(2) Uani 0.538(15) 1 d G U P A 1
H24 H 0.6456 0.7636 0.1734 0.029 Uiso 0.538(15) 1 calc R U P A 1
C25 C 0.5570(12) 0.6044(8) 0.1254(7) 0.023(2) Uani 0.538(15) 1 d G U P A 1
H25 H 0.5086 0.6286 0.0713 0.027 Uiso 0.538(15) 1 calc R U P A 1
C26 C 0.5466(10) 0.4888(7) 0.1440(7) 0.020(2) Uani 0.538(15) 1 d G U P A 1
H26 H 0.4910 0.4340 0.1026 0.024 Uiso 0.538(15) 1 calc R U P A 1
C41 C 0.6173(11) 0.4580(9) 0.2221(9) 0.016(2) Uani 0.462(15) 1 d G U P A 2
C42 C 0.6590(14) 0.5362(12) 0.2974(6) 0.020(3) Uani 0.462(15) 1 d G U P A 2
H42 H 0.6711 0.5102 0.3602 0.024 Uiso 0.462(15) 1 calc R U P A 2
C43 C 0.6828(13) 0.6525(11) 0.2808(8) 0.022(3) Uani 0.462(15) 1 d G U P A 2
H43 H 0.7113 0.7059 0.3323 0.026 Uiso 0.462(15) 1 calc R U P A 2
C44 C 0.6651(12) 0.6905(8) 0.1889(9) 0.025(2) Uani 0.462(15) 1 d G U P A 2
H44 H 0.6814 0.7700 0.1776 0.031 Uiso 0.462(15) 1 calc R U P A 2
C45 C 0.6234(15) 0.6123(9) 0.1136(7) 0.022(2) Uani 0.462(15) 1 d G U P A 2
H45 H 0.6112 0.6383 0.0508 0.027 Uiso 0.462(15) 1 calc R U P A 2
C46 C 0.5995(13) 0.4961(8) 0.1302(7) 0.018(2) Uani 0.462(15) 1 d G U P A 2
H46 H 0.5710 0.4427 0.0787 0.022 Uiso 0.462(15) 1 calc R U P A 2
C31 C 0.5044(6) 0.2769(5) 0.3369(5) 0.0164(13) Uani 1 1 d . U . . .
C32 C 0.4934(6) 0.1729(5) 0.3807(5) 0.0187(14) Uani 1 1 d . U . . .
H32 H 0.5432 0.1199 0.3675 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4114(6) 0.1447(6) 0.4430(5) 0.0236(15) Uani 1 1 d . U . . .
H33 H 0.4046 0.0724 0.4716 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3404(8) 0.2192(7) 0.4638(6) 0.0398(18) Uani 1 1 d . U . . .
H34 H 0.2852 0.2002 0.5077 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3491(9) 0.3228(8) 0.4206(7) 0.056(2) Uani 1 1 d . U . . .
H35 H 0.2970 0.3742 0.4329 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4340(8) 0.3532(7) 0.3586(6) 0.0416(19) Uani 1 1 d . U . . .
H36 H 0.4426 0.4266 0.3318 0.050 Uiso 1 1 calc R U . . .
N2 N 0.8269(5) 0.2171(4) 0.7951(4) 0.0168(11) Uani 1 1 d . U . . .
C101 C 0.9656(6) 0.2580(6) 0.8208(5) 0.0218(15) Uani 1 1 d . U . . .
H10A H 1.0074 0.2133 0.7819 0.026 Uiso 1 1 calc R U . . .
H10B H 0.9851 0.3389 0.8035 0.026 Uiso 1 1 calc R U . . .
C102 C 1.0188(7) 0.2485(7) 0.9233(5) 0.0296(17) Uani 1 1 d . U . . .
H10C H 1.1079 0.2767 0.9327 0.044 Uiso 1 1 calc R U . . .
H10D H 0.9804 0.2943 0.9627 0.044 Uiso 1 1 calc R U . . .
H10E H 1.0027 0.1684 0.9410 0.044 Uiso 1 1 calc R U . . .
C103 C 0.7899(6) 0.0940(5) 0.8218(5) 0.0218(15) Uani 1 1 d . U . . .
H10F H 0.8092 0.0894 0.8913 0.026 Uiso 1 1 calc R U . . .
H10G H 0.6995 0.0709 0.8035 0.026 Uiso 1 1 calc R U . . .
C104 C 0.8519(7) 0.0097(6) 0.7769(5) 0.0285(17) Uani 1 1 d . U . . .
H10H H 0.8230 -0.0674 0.7977 0.043 Uiso 1 1 calc R U . . .
H10I H 0.8316 0.0117 0.7080 0.043 Uiso 1 1 calc R U . . .
H10J H 0.9414 0.0302 0.7959 0.043 Uiso 1 1 calc R U . . .
C105 C 0.7566(6) 0.2863(5) 0.8487(5) 0.0195(14) Uani 1 1 d . U . . .
H10K H 0.6676 0.2538 0.8335 0.023 Uiso 1 1 calc R U . . .
H10L H 0.7823 0.2781 0.9173 0.023 Uiso 1 1 calc R U . . .
C106 C 0.7750(7) 0.4121(6) 0.8277(5) 0.0319(18) Uani 1 1 d . U . . .
H10M H 0.7267 0.4503 0.8650 0.048 Uiso 1 1 calc R U . . .
H10N H 0.8625 0.4459 0.8443 0.048 Uiso 1 1 calc R U . . .
H10O H 0.7476 0.4215 0.7603 0.048 Uiso 1 1 calc R U . . .
C107 C 0.7943(6) 0.2303(6) 0.6896(4) 0.0201(14) Uani 1 1 d . U . . .
H10P H 0.8222 0.3110 0.6750 0.024 Uiso 1 1 calc R U . . .
H10Q H 0.8411 0.1835 0.6571 0.024 Uiso 1 1 calc R U . . .
C108 C 0.6604(6) 0.1970(6) 0.6491(5) 0.0240(16) Uani 1 1 d . U . . .
H10R H 0.6489 0.2085 0.5809 0.036 Uiso 1 1 calc R U . . .
H10S H 0.6318 0.1164 0.6611 0.036 Uiso 1 1 calc R U . . .
H10T H 0.6129 0.2444 0.6790 0.036 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 0.0033 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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 90.8(3) . . ?
C1 Ru1 C9 88.8(3) . . ?
C2 Ru1 C9 106.2(2) . . ?
C1 Ru1 C7 92.8(3) . . ?
C2 Ru1 C7 97.7(2) . . ?
C9 Ru1 C7 156.1(2) . . ?
C1 Ru1 N1 162.4(2) . . ?
C2 Ru1 N1 106.8(2) . . ?
C9 Ru1 N1 86.8(2) . . ?
C7 Ru1 N1 84.5(2) . . ?
C1 Ru1 Ru2 116.2(2) . . ?
C2 Ru1 Ru2 135.07(19) . . ?
C9 Ru1 Ru2 109.38(17) . . ?
C7 Ru1 Ru2 49.11(17) . . ?
N1 Ru1 Ru2 50.07(12) . . ?
C1 Ru1 Ru3 115.97(19) . . ?
C2 Ru1 Ru3 140.06(19) . . ?
C9 Ru1 Ru3 49.72(17) . . ?
C7 Ru1 Ru3 109.21(17) . . ?
N1 Ru1 Ru3 49.70(12) . . ?
Ru2 Ru1 Ru3 60.228(18) . . ?
C3 Ru2 C4 92.4(3) . . ?
C3 Ru2 C7 102.5(3) . . ?
C4 Ru2 C7 89.3(3) . . ?
C3 Ru2 C8 100.0(2) . . ?
C4 Ru2 C8 91.7(2) . . ?
C7 Ru2 C8 157.4(2) . . ?
C3 Ru2 N1 104.6(2) . . ?
C4 Ru2 N1 162.9(2) . . ?
C7 Ru2 N1 85.5(2) . . ?
C8 Ru2 N1 87.1(2) . . ?
C3 Ru2 Ru1 137.95(18) . . ?
C4 Ru2 Ru1 114.75(19) . . ?
C7 Ru2 Ru1 49.97(17) . . ?
C8 Ru2 Ru1 110.05(16) . . ?
N1 Ru2 Ru1 50.45(13) . . ?
C3 Ru2 Ru3 134.77(19) . . ?
C4 Ru2 Ru3 118.04(19) . . ?
C7 Ru2 Ru3 110.02(17) . . ?
C8 Ru2 Ru3 50.43(16) . . ?
N1 Ru2 Ru3 49.73(12) . . ?
Ru1 Ru2 Ru3 60.172(18) . . ?
C5 Ru3 C6 90.6(3) . . ?
C5 Ru3 C9 102.9(2) . . ?
C6 Ru3 C9 94.1(3) . . ?
C5 Ru3 N1 103.0(2) . . ?
C6 Ru3 N1 165.9(2) . . ?
C9 Ru3 N1 86.8(2) . . ?
C5 Ru3 C8 104.1(2) . . ?
C6 Ru3 C8 86.7(2) . . ?
C9 Ru3 C8 153.0(2) . . ?
N1 Ru3 C8 86.1(2) . . ?
C5 Ru3 Ru1 135.00(19) . . ?
C6 Ru3 Ru1 121.4(2) . . ?
C9 Ru3 Ru1 49.24(16) . . ?
N1 Ru3 Ru1 50.19(13) . . ?
C8 Ru3 Ru1 108.14(16) . . ?
C5 Ru3 Ru2 135.85(19) . . ?
C6 Ru3 Ru2 117.0(2) . . ?
C9 Ru3 Ru2 108.28(16) . . ?
N1 Ru3 Ru2 49.84(13) . . ?
C8 Ru3 Ru2 49.07(16) . . ?
Ru1 Ru3 Ru2 59.601(18) . . ?
O1 C1 Ru1 179.7(7) . . ?
O2 C2 Ru1 177.1(6) . . ?
O3 C3 Ru2 179.3(6) . . ?
O4 C4 Ru2 177.6(6) . . ?
O5 C5 Ru3 178.9(6) . . ?
O6 C6 Ru3 176.1(6) . . ?
O7 C7 Ru2 141.4(5) . . ?
O7 C7 Ru1 137.1(5) . . ?
Ru2 C7 Ru1 80.9(2) . . ?
O8 C8 Ru2 141.6(5) . . ?
O8 C8 Ru3 137.0(5) . . ?
Ru2 C8 Ru3 80.5(2) . . ?
O9 C9 Ru1 138.8(5) . . ?
O9 C9 Ru3 139.4(5) . . ?
Ru1 C9 Ru3 81.0(2) . . ?
P1 N1 Ru3 134.0(3) . . ?
P1 N1 Ru2 130.0(3) . . ?
Ru3 N1 Ru2 80.44(16) . . ?
P1 N1 Ru1 132.1(3) . . ?
Ru3 N1 Ru1 80.11(16) . . ?
Ru2 N1 Ru1 79.48(16) . . ?
N1 P1 C21 112.5(4) . . ?
N1 P1 C31 113.4(3) . . ?
C21 P1 C31 107.6(4) . . ?
N1 P1 C11 111.6(3) . . ?
C21 P1 C11 106.1(4) . . ?
C31 P1 C11 105.1(3) . . ?
N1 P1 C41 112.7(4) . . ?
C31 P1 C41 107.6(4) . . ?
C11 P1 C41 105.9(4) . . ?
C12 C11 C16 119.6(6) . . ?
C12 C11 P1 120.1(5) . . ?
C16 C11 P1 120.3(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 120.4(6) . . ?
C26 C21 P1 119.6(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P1 118.0(7) . . ?
C46 C41 P1 121.7(7) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C36 C31 C32 118.5(6) . . ?
C36 C31 P1 121.5(5) . . ?
C32 C31 P1 119.9(5) . . ?
C33 C32 C31 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.3(8) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.8(7) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C107 N2 C103 110.9(5) . . ?
C107 N2 C105 110.7(5) . . ?
C103 N2 C105 106.0(5) . . ?
C107 N2 C101 106.8(5) . . ?
C103 N2 C101 111.3(5) . . ?
C105 N2 C101 111.2(5) . . ?
C102 C101 N2 115.6(6) . . ?
C102 C101 H10A 108.4 . . ?
N2 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
N2 C101 H10B 108.4 . . ?
H10A C101 H10B 107.4 . . ?
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 . . ?
C104 C103 N2 114.7(5) . . ?
C104 C103 H10F 108.6 . . ?
N2 C103 H10F 108.6 . . ?
C104 C103 H10G 108.6 . . ?
N2 C103 H10G 108.6 . . ?
H10F C103 H10G 107.6 . . ?
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 . . ?
C106 C105 N2 114.6(6) . . ?
C106 C105 H10K 108.6 . . ?
N2 C105 H10K 108.6 . . ?
C106 C105 H10L 108.6 . . ?
N2 C105 H10L 108.6 . . ?
H10K C105 H10L 107.6 . . ?
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 . . ?
C108 C107 N2 115.7(5) . . ?
C108 C107 H10P 108.4 . . ?
N2 C107 H10P 108.4 . . ?
C108 C107 H10Q 108.4 . . ?
N2 C107 H10Q 108.4 . . ?
H10P C107 H10Q 107.4 . . ?
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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.860(7) . ?
Ru1 C2 1.890(6) . ?
Ru1 C9 2.105(6) . ?
Ru1 C7 2.117(6) . ?
Ru1 N1 2.141(5) . ?
Ru1 Ru2 2.7297(7) . ?
Ru1 Ru3 2.7455(7) . ?
Ru2 C3 1.877(7) . ?
Ru2 C4 1.879(7) . ?
Ru2 C7 2.090(6) . ?
Ru2 C8 2.104(6) . ?
Ru2 N1 2.129(5) . ?
Ru2 Ru3 2.7471(7) . ?
Ru3 C5 1.869(6) . ?
Ru3 C6 1.870(6) . ?
Ru3 C9 2.120(6) . ?
Ru3 N1 2.125(5) . ?
Ru3 C8 2.147(6) . ?
C1 O1 1.143(8) . ?
C2 O2 1.132(8) . ?
C3 O3 1.144(8) . ?
C4 O4 1.132(8) . ?
C5 O5 1.150(7) . ?
C6 O6 1.131(7) . ?
C7 O7 1.188(7) . ?
C8 O8 1.156(7) . ?
C9 O9 1.179(7) . ?
N1 P1 1.597(5) . ?
P1 C21 1.780(8) . ?
P1 C31 1.807(6) . ?
P1 C11 1.809(6) . ?
P1 C41 1.837(9) . ?
C11 C12 1.389(8) . ?
C11 C16 1.396(9) . ?
C12 C13 1.385(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C31 C36 1.369(9) . ?
C31 C32 1.384(9) . ?
C32 C33 1.379(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.352(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N2 C107 1.515(8) . ?
N2 C103 1.518(8) . ?
N2 C105 1.519(8) . ?
N2 C101 1.524(8) . ?
C101 C102 1.508(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.513(9) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.512(9) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.499(9) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
