#------------------------------------------------------------------------------
#$Date: 2022-01-05 02:04:14 +0200 (Wed, 05 Jan 2022) $
#$Revision: 271804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709216.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_7709216
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            'C36 H61 N3 O12 Ru4'
_chemical_formula_weight         1132.15
_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'
_atom_sites_solution_hydrogens   mixed
_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
_cell_angle_beta                 97.884(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9763(8)
_cell_length_b                   19.4012(12)
_cell_length_c                   18.0370(11)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.860
_cell_measurement_theta_min      2.510
_cell_volume                     4498.0(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0815
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56877
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_min         1.549
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.3348
_exptl_absorpt_correction_T_min  0.2641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1244 (selected reflections only, before parameter refinement)
 R(int) = 0.0823 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8833
_refine_ls_number_restraints     825
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0879
_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)+(0.0658P)²+49.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7610
_reflns_number_total             8833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03622j3.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709216
_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   0.831
_shelx_estimated_absorpt_t_max   0.863
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
Ru1 Ru 0.56556(6) 0.25312(5) 0.31089(4) 0.0323(2) Uani 1 1 d . . . . .
Ru2 Ru 0.45668(6) 0.33705(4) 0.20022(4) 0.0294(2) Uani 1 1 d D . . . .
H1 H 0.418(5) 0.2535(7) 0.166(5) 0.035 Uiso 1 1 d D U . . .
Ru3 Ru 0.53664(6) 0.20936(4) 0.16154(4) 0.0289(2) Uani 1 1 d D . . . .
Ru4 Ru 0.36679(6) 0.21457(4) 0.24282(4) 0.0305(2) Uani 1 1 d D . . . .
C1 C 0.6951(10) 0.2941(7) 0.3049(6) 0.049(3) Uani 1 1 d . U . . .
C2 C 0.5973(9) 0.1647(7) 0.3501(7) 0.047(3) Uani 1 1 d . U . . .
C3 C 0.5167(9) 0.2999(7) 0.3903(8) 0.054(3) Uani 1 1 d . U . . .
C4 C 0.5260(9) 0.4082(6) 0.2577(6) 0.041(2) Uani 1 1 d . U . . .
C5 C 0.3848(8) 0.3921(5) 0.1266(6) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.5873(8) 0.3110(5) 0.1457(6) 0.035(2) Uani 1 1 d . U . . .
C7 C 0.6663(9) 0.1702(6) 0.1888(6) 0.042(2) Uani 1 1 d . U . . .
C8 C 0.5190(8) 0.1759(5) 0.0637(6) 0.036(2) Uani 1 1 d . U . . .
C9 C 0.4524(9) 0.1303(6) 0.2101(7) 0.042(3) Uani 1 1 d . U . . .
C10 C 0.3560(9) 0.1826(6) 0.3383(6) 0.041(2) Uani 1 1 d . U . . .
C11 C 0.2320(8) 0.1923(5) 0.1985(6) 0.034(2) Uani 1 1 d . U . . .
C12 C 0.3384(8) 0.3199(5) 0.2667(6) 0.037(2) Uani 1 1 d . U . . .
O1 O 0.7776(7) 0.3175(5) 0.3083(6) 0.065(3) Uani 1 1 d . U . . .
O2 O 0.6209(8) 0.1140(5) 0.3801(6) 0.068(3) Uani 1 1 d . U . . .
O3 O 0.4955(8) 0.3275(6) 0.4423(5) 0.073(3) Uani 1 1 d . U . . .
O4 O 0.5684(8) 0.4523(5) 0.2879(5) 0.064(3) Uani 1 1 d . U . . .
O5 O 0.3435(7) 0.4302(4) 0.0827(5) 0.055(2) Uani 1 1 d . U . . .
O6 O 0.6550(6) 0.3406(5) 0.1199(6) 0.061(2) Uani 1 1 d . U . . .
O7 O 0.7473(7) 0.1454(5) 0.2028(6) 0.067(3) Uani 1 1 d . U . . .
O8 O 0.5142(7) 0.1512(5) 0.0053(5) 0.056(2) Uani 1 1 d . U . . .
O9 O 0.4568(8) 0.0696(4) 0.2152(6) 0.065(3) Uani 1 1 d . U . . .
O10 O 0.3442(8) 0.1640(6) 0.3965(5) 0.069(3) Uani 1 1 d . U . . .
O11 O 0.1478(7) 0.1789(5) 0.1772(5) 0.059(2) Uani 1 1 d . U . . .
O12 O 0.2843(8) 0.3515(5) 0.3033(5) 0.062(2) Uani 1 1 d . U . . .
N1 N 0.9954(8) 0.3842(6) 0.1290(6) 0.060(2) Uani 1 1 d D U . . .
C101 C 1.0951(15) 0.3456(13) 0.1375(13) 0.066(3) Uani 0.614(11) 1 d D U P A 1
H10A H 1.0875 0.3054 0.1683 0.079 Uiso 0.614(11) 1 calc R U P A 1
H10B H 1.1482 0.3746 0.1648 0.079 Uiso 0.614(11) 1 calc R U P A 1
C102 C 1.135(2) 0.321(2) 0.0662(17) 0.067(4) Uani 0.614(11) 1 d D U P A 1
H10C H 1.1993 0.2972 0.0789 0.101 Uiso 0.614(11) 1 calc R U P A 1
H10D H 1.0844 0.2911 0.0391 0.101 Uiso 0.614(11) 1 calc R U P A 1
H10E H 1.1454 0.3605 0.0356 0.101 Uiso 0.614(11) 1 calc R U P A 1
C103 C 0.9057(17) 0.3479(11) 0.0864(13) 0.070(3) Uani 0.614(11) 1 d D U P A 1
H10F H 0.9184 0.3431 0.0349 0.083 Uiso 0.614(11) 1 calc R U P A 1
H10G H 0.8442 0.3763 0.0865 0.083 Uiso 0.614(11) 1 calc R U P A 1
C104 C 0.884(3) 0.2775(13) 0.1159(17) 0.083(5) Uani 0.614(11) 1 d D U P A 1
H10H H 0.8246 0.2578 0.0853 0.125 Uiso 0.614(11) 1 calc R U P A 1
H10I H 0.9431 0.2483 0.1148 0.125 Uiso 0.614(11) 1 calc R U P A 1
H10J H 0.8688 0.2816 0.1665 0.125 Uiso 0.614(11) 1 calc R U P A 1
C105 C 0.9725(18) 0.4067(13) 0.2033(11) 0.067(3) Uani 0.614(11) 1 d D U P A 1
H10K H 1.0320 0.4324 0.2273 0.080 Uiso 0.614(11) 1 calc R U P A 1
H10L H 0.9659 0.3658 0.2334 0.080 Uiso 0.614(11) 1 calc R U P A 1
C106 C 0.876(2) 0.4507(19) 0.2052(18) 0.069(4) Uani 0.614(11) 1 d D U P A 1
H10M H 0.8691 0.4620 0.2561 0.103 Uiso 0.614(11) 1 calc R U P A 1
H10N H 0.8818 0.4923 0.1773 0.103 Uiso 0.614(11) 1 calc R U P A 1
H10O H 0.8155 0.4255 0.1833 0.103 Uiso 0.614(11) 1 calc R U P A 1
C107 C 1.0027(18) 0.4464(10) 0.0794(12) 0.066(3) Uani 0.614(11) 1 d D U P A 1
H10P H 0.9358 0.4696 0.0732 0.079 Uiso 0.614(11) 1 calc R U P A 1
H10Q H 1.0147 0.4302 0.0304 0.079 Uiso 0.614(11) 1 calc R U P A 1
C108 C 1.087(2) 0.4996(14) 0.1067(17) 0.080(5) Uani 0.614(11) 1 d D U P A 1
H10R H 1.0847 0.5366 0.0712 0.120 Uiso 0.614(11) 1 calc R U P A 1
H10S H 1.0751 0.5175 0.1544 0.120 Uiso 0.614(11) 1 calc R U P A 1
H10T H 1.1542 0.4780 0.1115 0.120 Uiso 0.614(11) 1 calc R U P A 1
C111 C 1.028(3) 0.367(2) 0.0564(14) 0.066(3) Uani 0.386(11) 1 d D U P A 2
H11A H 1.0509 0.4095 0.0351 0.080 Uiso 0.386(11) 1 calc R U P A 2
H11B H 0.9667 0.3515 0.0236 0.080 Uiso 0.386(11) 1 calc R U P A 2
C112 C 1.113(4) 0.313(3) 0.054(3) 0.067(4) Uani 0.386(11) 1 d D U P A 2
H11C H 1.1263 0.3074 0.0037 0.101 Uiso 0.386(11) 1 calc R U P A 2
H11D H 1.1753 0.3286 0.0848 0.101 Uiso 0.386(11) 1 calc R U P A 2
H11E H 1.0908 0.2704 0.0732 0.101 Uiso 0.386(11) 1 calc R U P A 2
C113 C 0.984(3) 0.3215(15) 0.1743(19) 0.069(3) Uani 0.386(11) 1 d D U P A 2
H11F H 0.9729 0.3367 0.2237 0.083 Uiso 0.386(11) 1 calc R U P A 2
H11G H 1.0504 0.2976 0.1800 0.083 Uiso 0.386(11) 1 calc R U P A 2
C114 C 0.901(4) 0.269(2) 0.149(3) 0.083(5) Uani 0.386(11) 1 d D U P A 2
H11H H 0.9046 0.2317 0.1843 0.125 Uiso 0.386(11) 1 calc R U P A 2
H11I H 0.8336 0.2900 0.1447 0.125 Uiso 0.386(11) 1 calc R U P A 2
H11J H 0.9117 0.2508 0.1007 0.125 Uiso 0.386(11) 1 calc R U P A 2
C115 C 0.903(2) 0.4277(18) 0.118(2) 0.066(3) Uani 0.386(11) 1 d D U P A 2
H11K H 0.8508 0.4046 0.0826 0.080 Uiso 0.386(11) 1 calc R U P A 2
H11L H 0.9209 0.4702 0.0942 0.080 Uiso 0.386(11) 1 calc R U P A 2
C116 C 0.854(4) 0.446(3) 0.187(2) 0.069(4) Uani 0.386(11) 1 d D U P A 2
H10U H 0.7938 0.4748 0.1727 0.103 Uiso 0.386(11) 1 calc R U P A 2
H10V H 0.8328 0.4048 0.2100 0.103 Uiso 0.386(11) 1 calc R U P A 2
H10W H 0.9032 0.4707 0.2217 0.103 Uiso 0.386(11) 1 calc R U P A 2
C117 C 1.086(2) 0.4123(17) 0.1800(18) 0.068(4) Uani 0.386(11) 1 d D U P A 2
H11M H 1.1444 0.3813 0.1808 0.081 Uiso 0.386(11) 1 calc R U P A 2
H11N H 1.0678 0.4151 0.2304 0.081 Uiso 0.386(11) 1 calc R U P A 2
C118 C 1.116(4) 0.4840(18) 0.155(3) 0.080(5) Uani 0.386(11) 1 d D U P A 2
H11O H 1.1744 0.5007 0.1888 0.120 Uiso 0.386(11) 1 calc R U P A 2
H11P H 1.1351 0.4812 0.1054 0.120 Uiso 0.386(11) 1 calc R U P A 2
H11Q H 1.0586 0.5149 0.1550 0.120 Uiso 0.386(11) 1 calc R U P A 2
N2 N 0.4898(7) 0.3653(5) 0.8824(5) 0.0424(17) Uani 1 1 d D U . . .
C201 C 0.4916(16) 0.3066(9) 0.8279(10) 0.051(3) Uani 0.590(10) 1 d D U P B 1
H20A H 0.5050 0.3254 0.7802 0.061 Uiso 0.590(10) 1 calc R U P B 1
H20B H 0.4232 0.2856 0.8201 0.061 Uiso 0.590(10) 1 calc R U P B 1
C202 C 0.5711(18) 0.2510(12) 0.8513(14) 0.061(4) Uani 0.590(10) 1 d D U P B 1
H20C H 0.5666 0.2160 0.8134 0.092 Uiso 0.590(10) 1 calc R U P B 1
H20D H 0.6396 0.2707 0.8577 0.092 Uiso 0.590(10) 1 calc R U P B 1
H20E H 0.5576 0.2309 0.8976 0.092 Uiso 0.590(10) 1 calc R U P B 1
C203 C 0.5944(13) 0.3995(11) 0.8937(10) 0.049(3) Uani 0.590(10) 1 d D U P B 1
H20F H 0.6455 0.3658 0.9145 0.059 Uiso 0.590(10) 1 calc R U P B 1
H20G H 0.5930 0.4357 0.9306 0.059 Uiso 0.590(10) 1 calc R U P B 1
C204 C 0.6313(19) 0.4310(13) 0.8240(11) 0.049(4) Uani 0.590(10) 1 d D U P B 1
H20H H 0.6987 0.4514 0.8374 0.074 Uiso 0.590(10) 1 calc R U P B 1
H20I H 0.6356 0.3956 0.7874 0.074 Uiso 0.590(10) 1 calc R U P B 1
H20J H 0.5829 0.4657 0.8035 0.074 Uiso 0.590(10) 1 calc R U P B 1
C205 C 0.4063(15) 0.4117(10) 0.8465(11) 0.053(3) Uani 0.590(10) 1 d D U P B 1
H20K H 0.3404 0.3873 0.8414 0.063 Uiso 0.590(10) 1 calc R U P B 1
H20L H 0.4205 0.4235 0.7967 0.063 Uiso 0.590(10) 1 calc R U P B 1
C206 C 0.397(2) 0.4778(13) 0.8909(15) 0.062(4) Uani 0.590(10) 1 d D U P B 1
H20M H 0.3422 0.5059 0.8655 0.093 Uiso 0.590(10) 1 calc R U P B 1
H20N H 0.3813 0.4665 0.9400 0.093 Uiso 0.590(10) 1 calc R U P B 1
H20O H 0.4614 0.5027 0.8952 0.093 Uiso 0.590(10) 1 calc R U P B 1
C207 C 0.4721(15) 0.3401(10) 0.9569(9) 0.047(3) Uani 0.590(10) 1 d D U P B 1
H20P H 0.4705 0.3793 0.9901 0.056 Uiso 0.590(10) 1 calc R U P B 1
H20Q H 0.5302 0.3112 0.9770 0.056 Uiso 0.590(10) 1 calc R U P B 1
C208 C 0.3714(17) 0.2991(16) 0.9563(17) 0.050(4) Uani 0.590(10) 1 d D U P B 1
H20R H 0.3649 0.2844 1.0063 0.075 Uiso 0.590(10) 1 calc R U P B 1
H20S H 0.3132 0.3277 0.9377 0.075 Uiso 0.590(10) 1 calc R U P B 1
H20T H 0.3730 0.2595 0.9246 0.075 Uiso 0.590(10) 1 calc R U P B 1
C211 C 0.578(2) 0.3249(13) 0.9222(15) 0.051(3) Uani 0.410(10) 1 d D U P B 2
H21A H 0.5592 0.3115 0.9704 0.061 Uiso 0.410(10) 1 calc R U P B 2
H21B H 0.6373 0.3555 0.9319 0.061 Uiso 0.410(10) 1 calc R U P B 2
C212 C 0.613(3) 0.2599(16) 0.885(2) 0.061(4) Uani 0.410(10) 1 d D U P B 2
H21C H 0.6704 0.2392 0.9164 0.092 Uiso 0.410(10) 1 calc R U P B 2
H21D H 0.5567 0.2278 0.8763 0.092 Uiso 0.410(10) 1 calc R U P B 2
H21E H 0.6352 0.2720 0.8376 0.092 Uiso 0.410(10) 1 calc R U P B 2
C213 C 0.508(2) 0.3857(15) 0.8067(11) 0.050(3) Uani 0.410(10) 1 d D U P B 2
H21F H 0.4460 0.4093 0.7833 0.059 Uiso 0.410(10) 1 calc R U P B 2
H21G H 0.5142 0.3438 0.7783 0.059 Uiso 0.410(10) 1 calc R U P B 2
C214 C 0.601(2) 0.4312(19) 0.797(2) 0.049(4) Uani 0.410(10) 1 d D U P B 2
H21H H 0.6028 0.4400 0.7449 0.074 Uiso 0.410(10) 1 calc R U P B 2
H21I H 0.5959 0.4741 0.8229 0.074 Uiso 0.410(10) 1 calc R U P B 2
H21J H 0.6644 0.4082 0.8178 0.074 Uiso 0.410(10) 1 calc R U P B 2
C215 C 0.483(2) 0.4268(12) 0.9309(15) 0.051(3) Uani 0.410(10) 1 d D U P B 2
H21K H 0.5432 0.4556 0.9288 0.061 Uiso 0.410(10) 1 calc R U P B 2
H21L H 0.4840 0.4116 0.9823 0.061 Uiso 0.410(10) 1 calc R U P B 2
C216 C 0.385(3) 0.470(2) 0.909(2) 0.062(4) Uani 0.410(10) 1 d D U P B 2
H21M H 0.3855 0.5088 0.9425 0.093 Uiso 0.410(10) 1 calc R U P B 2
H21N H 0.3837 0.4866 0.8587 0.093 Uiso 0.410(10) 1 calc R U P B 2
H21O H 0.3244 0.4426 0.9122 0.093 Uiso 0.410(10) 1 calc R U P B 2
C217 C 0.3932(18) 0.3240(14) 0.8776(15) 0.049(3) Uani 0.410(10) 1 d D U P B 2
H21P H 0.4061 0.2798 0.8556 0.058 Uiso 0.410(10) 1 calc R U P B 2
H21Q H 0.3399 0.3471 0.8435 0.058 Uiso 0.410(10) 1 calc R U P B 2
C218 C 0.350(3) 0.311(3) 0.951(2) 0.050(4) Uani 0.410(10) 1 d D U P B 2
H21R H 0.2876 0.2838 0.9416 0.075 Uiso 0.410(10) 1 calc R U P B 2
H21S H 0.4006 0.2866 0.9852 0.075 Uiso 0.410(10) 1 calc R U P B 2
H21T H 0.3343 0.3542 0.9730 0.075 Uiso 0.410(10) 1 calc R U P B 2
N3 N 0.2420(8) 0.0040(5) 0.0078(6) 0.054(2) Uani 1 1 d D U . . .
C301 C 0.1905(15) 0.0708(8) -0.0181(11) 0.057(3) Uani 0.690(10) 1 d D U P C 1
H30A H 0.1239 0.0730 0.0005 0.069 Uiso 0.690(10) 1 calc R U P C 1
H30B H 0.1764 0.0698 -0.0723 0.069 Uiso 0.690(10) 1 calc R U P C 1
C302 C 0.250(3) 0.1368(11) 0.0048(16) 0.054(4) Uani 0.690(10) 1 d D U P C 1
H30C H 0.2094 0.1758 -0.0149 0.081 Uiso 0.690(10) 1 calc R U P C 1
H30D H 0.2623 0.1398 0.0584 0.081 Uiso 0.690(10) 1 calc R U P C 1
H30E H 0.3150 0.1365 -0.0147 0.081 Uiso 0.690(10) 1 calc R U P C 1
C303 C 0.3496(13) 0.0021(11) -0.0149(10) 0.061(3) Uani 0.690(10) 1 d D U P C 1
H30F H 0.3816 -0.0417 0.0004 0.074 Uiso 0.690(10) 1 calc R U P C 1
H30G H 0.3911 0.0381 0.0119 0.074 Uiso 0.690(10) 1 calc R U P C 1
C304 C 0.352(2) 0.0116(13) -0.0997(12) 0.071(4) Uani 0.690(10) 1 d D U P C 1
H30H H 0.4229 0.0099 -0.1097 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30I H 0.3128 -0.0245 -0.1268 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30J H 0.3224 0.0555 -0.1153 0.107 Uiso 0.690(10) 1 calc R U P C 1
C305 C 0.1754(15) -0.0520(8) -0.0290(12) 0.063(3) Uani 0.690(10) 1 d D U P C 1
H30K H 0.1693 -0.0455 -0.0828 0.076 Uiso 0.690(10) 1 calc R U P C 1
H30L H 0.1063 -0.0472 -0.0149 0.076 Uiso 0.690(10) 1 calc R U P C 1
C306 C 0.2134(19) -0.1258(10) -0.0109(14) 0.065(4) Uani 0.690(10) 1 d D U P C 1
H30M H 0.1655 -0.1580 -0.0372 0.098 Uiso 0.690(10) 1 calc R U P C 1
H30N H 0.2809 -0.1320 -0.0261 0.098 Uiso 0.690(10) 1 calc R U P C 1
H30O H 0.2177 -0.1337 0.0420 0.098 Uiso 0.690(10) 1 calc R U P C 1
C307 C 0.2531(15) -0.0014(11) 0.0912(9) 0.063(3) Uani 0.690(10) 1 d D U P C 1
H30P H 0.2973 0.0360 0.1123 0.075 Uiso 0.690(10) 1 calc R U P C 1
H30Q H 0.2888 -0.0442 0.1059 0.075 Uiso 0.690(10) 1 calc R U P C 1
C308 C 0.1529(17) 0.0005(13) 0.1259(14) 0.071(4) Uani 0.690(10) 1 d D U P C 1
H30R H 0.1688 -0.0033 0.1793 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30S H 0.1175 0.0433 0.1134 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30T H 0.1090 -0.0372 0.1070 0.107 Uiso 0.690(10) 1 calc R U P C 1
C311 C 0.298(3) 0.0622(15) 0.048(2) 0.058(3) Uani 0.310(10) 1 d D U P C 2
H31A H 0.3709 0.0604 0.0399 0.069 Uiso 0.310(10) 1 calc R U P C 2
H31B H 0.2957 0.0576 0.1009 0.069 Uiso 0.310(10) 1 calc R U P C 2
C312 C 0.253(6) 0.132(2) 0.021(4) 0.054(4) Uani 0.310(10) 1 d D U P C 2
H31C H 0.2915 0.1683 0.0481 0.081 Uiso 0.310(10) 1 calc R U P C 2
H31D H 0.2565 0.1372 -0.0316 0.081 Uiso 0.310(10) 1 calc R U P C 2
H31E H 0.1813 0.1344 0.0293 0.081 Uiso 0.310(10) 1 calc R U P C 2
C313 C 0.241(3) -0.002(2) -0.0734(12) 0.061(3) Uani 0.310(10) 1 d D U P C 2
H31F H 0.2085 0.0378 -0.0991 0.073 Uiso 0.310(10) 1 calc R U P C 2
H31G H 0.2032 -0.0432 -0.0924 0.073 Uiso 0.310(10) 1 calc R U P C 2
C314 C 0.356(4) -0.007(3) -0.084(4) 0.071(4) Uani 0.310(10) 1 d D U P C 2
H31H H 0.3614 -0.0115 -0.1366 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31I H 0.3919 0.0335 -0.0647 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31J H 0.3867 -0.0469 -0.0581 0.107 Uiso 0.310(10) 1 calc R U P C 2
C315 C 0.288(3) -0.0570(14) 0.048(2) 0.061(3) Uani 0.310(10) 1 d D U P C 2
H31K H 0.2752 -0.0543 0.0995 0.074 Uiso 0.310(10) 1 calc R U P C 2
H31L H 0.3630 -0.0553 0.0482 0.074 Uiso 0.310(10) 1 calc R U P C 2
C316 C 0.249(4) -0.127(2) 0.016(3) 0.065(4) Uani 0.310(10) 1 d D U P C 2
H31M H 0.2833 -0.1634 0.0460 0.098 Uiso 0.310(10) 1 calc R U P C 2
H31N H 0.1751 -0.1303 0.0170 0.098 Uiso 0.310(10) 1 calc R U P C 2
H31O H 0.2631 -0.1313 -0.0345 0.098 Uiso 0.310(10) 1 calc R U P C 2
C317 C 0.1315(19) 0.003(2) 0.021(2) 0.062(3) Uani 0.310(10) 1 d D U P C 2
H31P H 0.0996 -0.0380 -0.0030 0.074 Uiso 0.310(10) 1 calc R U P C 2
H31Q H 0.0973 0.0423 -0.0042 0.074 Uiso 0.310(10) 1 calc R U P C 2
C318 C 0.106(5) 0.003(3) 0.101(2) 0.071(4) Uani 0.310(10) 1 d D U P C 2
H31R H 0.0323 0.0026 0.1007 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31S H 0.1367 -0.0363 0.1275 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31T H 0.1343 0.0445 0.1262 0.107 Uiso 0.310(10) 1 calc R U P C 2
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'
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 C3 103.8(6) . . ?
C1 Ru1 C2 104.9(5) . . ?
C3 Ru1 C2 103.5(6) . . ?
C1 Ru1 Ru3 94.3(4) . . ?
C3 Ru1 Ru3 150.0(4) . . ?
C2 Ru1 Ru3 94.5(4) . . ?
C1 Ru1 Ru4 150.0(3) . . ?
C3 Ru1 Ru4 94.4(4) . . ?
C2 Ru1 Ru4 93.6(4) . . ?
Ru3 Ru1 Ru4 60.25(3) . . ?
C1 Ru1 Ru2 94.6(4) . . ?
C3 Ru1 Ru2 94.2(4) . . ?
C2 Ru1 Ru2 149.4(4) . . ?
Ru3 Ru1 Ru2 60.21(3) . . ?
Ru4 Ru1 Ru2 59.96(3) . . ?
C5 Ru2 C4 97.3(5) . . ?
C5 Ru2 C12 99.5(4) . . ?
C4 Ru2 C12 97.7(5) . . ?
C5 Ru2 C6 99.2(4) . . ?
C4 Ru2 C6 94.5(5) . . ?
C12 Ru2 C6 156.2(4) . . ?
C5 Ru2 Ru4 119.9(3) . . ?
C4 Ru2 Ru4 131.1(3) . . ?
C12 Ru2 Ru4 49.0(3) . . ?
C6 Ru2 Ru4 108.2(3) . . ?
C5 Ru2 Ru1 179.6(3) . . ?
C4 Ru2 Ru1 83.0(3) . . ?
C12 Ru2 Ru1 80.7(3) . . ?
C6 Ru2 Ru1 80.6(3) . . ?
Ru4 Ru2 Ru1 60.00(3) . . ?
C5 Ru2 Ru3 119.8(3) . . ?
C4 Ru2 Ru3 128.2(4) . . ?
C12 Ru2 Ru3 109.0(3) . . ?
C6 Ru2 Ru3 48.2(3) . . ?
Ru4 Ru2 Ru3 60.13(3) . . ?
Ru1 Ru2 Ru3 59.84(3) . . ?
C5 Ru2 H1 101(3) . . ?
C4 Ru2 H1 162(3) . . ?
C12 Ru2 H1 81.8(6) . . ?
C6 Ru2 H1 80.2(6) . . ?
Ru4 Ru2 H1 38.1(17) . . ?
Ru1 Ru2 H1 79(3) . . ?
Ru3 Ru2 H1 37.6(17) . . ?
C7 Ru3 C8 95.6(5) . . ?
C7 Ru3 C6 97.5(5) . . ?
C8 Ru3 C6 101.4(4) . . ?
C7 Ru3 C9 95.4(5) . . ?
C8 Ru3 C9 97.7(5) . . ?
C6 Ru3 C9 155.7(4) . . ?
C7 Ru3 Ru1 82.6(3) . . ?
C8 Ru3 Ru1 177.2(3) . . ?
C6 Ru3 Ru1 81.0(3) . . ?
C9 Ru3 Ru1 80.3(3) . . ?
C7 Ru3 Ru2 130.5(4) . . ?
C8 Ru3 Ru2 122.7(3) . . ?
C6 Ru3 Ru2 48.9(3) . . ?
C9 Ru3 Ru2 107.7(3) . . ?
Ru1 Ru3 Ru2 59.95(3) . . ?
C7 Ru3 Ru4 128.7(4) . . ?
C8 Ru3 Ru4 120.2(3) . . ?
C6 Ru3 Ru4 108.6(3) . . ?
C9 Ru3 Ru4 48.0(3) . . ?
Ru1 Ru3 Ru4 59.91(3) . . ?
Ru2 Ru3 Ru4 59.76(3) . . ?
C7 Ru3 H1 162(3) . . ?
C8 Ru3 H1 103(3) . . ?
C6 Ru3 H1 81.1(6) . . ?
C9 Ru3 H1 80.2(7) . . ?
Ru1 Ru3 H1 79(3) . . ?
Ru2 Ru3 H1 37.8(17) . . ?
Ru4 Ru3 H1 37.7(17) . . ?
C10 Ru4 C11 97.7(5) . . ?
C10 Ru4 C9 96.4(5) . . ?
C11 Ru4 C9 101.5(4) . . ?
C10 Ru4 C12 95.5(5) . . ?
C11 Ru4 C12 97.5(4) . . ?
C9 Ru4 C12 156.0(4) . . ?
C10 Ru4 Ru2 128.8(4) . . ?
C11 Ru4 Ru2 118.6(3) . . ?
C9 Ru4 Ru2 109.0(3) . . ?
C12 Ru4 Ru2 48.1(3) . . ?
C10 Ru4 Ru1 82.2(4) . . ?
C11 Ru4 Ru1 177.7(3) . . ?
C9 Ru4 Ru1 80.8(3) . . ?
C12 Ru4 Ru1 80.2(3) . . ?
Ru2 Ru4 Ru1 60.05(3) . . ?
C10 Ru4 Ru3 129.6(4) . . ?
C11 Ru4 Ru3 121.5(3) . . ?
C9 Ru4 Ru3 49.0(3) . . ?
C12 Ru4 Ru3 108.0(3) . . ?
Ru2 Ru4 Ru3 60.11(3) . . ?
Ru1 Ru4 Ru3 59.85(3) . . ?
C10 Ru4 H1 161(3) . . ?
C11 Ru4 H1 101(3) . . ?
C9 Ru4 H1 81.0(6) . . ?
C12 Ru4 H1 81.0(7) . . ?
Ru2 Ru4 H1 38.1(17) . . ?
Ru1 Ru4 H1 79(3) . . ?
Ru3 Ru4 H1 37.6(17) . . ?
O1 C1 Ru1 173.3(11) . . ?
O2 C2 Ru1 173.4(12) . . ?
O3 C3 Ru1 173.9(12) . . ?
O4 C4 Ru2 175.7(10) . . ?
O5 C5 Ru2 175.6(10) . . ?
O6 C6 Ru3 139.5(9) . . ?
O6 C6 Ru2 137.6(9) . . ?
Ru3 C6 Ru2 82.9(4) . . ?
O7 C7 Ru3 177.2(10) . . ?
O8 C8 Ru3 174.4(10) . . ?
O9 C9 Ru4 140.6(9) . . ?
O9 C9 Ru3 136.4(9) . . ?
Ru4 C9 Ru3 83.0(4) . . ?
O10 C10 Ru4 176.5(11) . . ?
O11 C11 Ru4 174.5(10) . . ?
O12 C12 Ru2 139.8(9) . . ?
O12 C12 Ru4 137.2(9) . . ?
Ru2 C12 Ru4 82.9(4) . . ?
C115 N1 C111 110(2) . . ?
C105 N1 C103 111.6(16) . . ?
C115 N1 C113 114(2) . . ?
C111 N1 C113 112(2) . . ?
C105 N1 C101 109.6(14) . . ?
C103 N1 C101 115.2(16) . . ?
C115 N1 C117 116(2) . . ?
C111 N1 C117 110(2) . . ?
C113 N1 C117 95(2) . . ?
C105 N1 C107 109.7(15) . . ?
C103 N1 C107 100.4(13) . . ?
C101 N1 C107 109.9(15) . . ?
N1 C101 C102 117.3(19) . . ?
N1 C101 H10A 108.0 . . ?
C102 C101 H10A 108.0 . . ?
N1 C101 H10B 108.0 . . ?
C102 C101 H10B 108.0 . . ?
H10A C101 H10B 107.2 . . ?
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 115(2) . . ?
N1 C103 H10F 108.5 . . ?
C104 C103 H10F 108.5 . . ?
N1 C103 H10G 108.5 . . ?
C104 C103 H10G 108.5 . . ?
H10F C103 H10G 107.5 . . ?
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 117.0(19) . . ?
N1 C105 H10K 108.0 . . ?
C106 C105 H10K 108.0 . . ?
N1 C105 H10L 108.0 . . ?
C106 C105 H10L 108.0 . . ?
H10K C105 H10L 107.3 . . ?
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 116.5(19) . . ?
N1 C107 H10P 108.2 . . ?
C108 C107 H10P 108.2 . . ?
N1 C107 H10Q 108.2 . . ?
C108 C107 H10Q 108.2 . . ?
H10P C107 H10Q 107.3 . . ?
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 . . ?
N1 C111 C112 118(3) . . ?
N1 C111 H11A 107.8 . . ?
C112 C111 H11A 107.8 . . ?
N1 C111 H11B 107.8 . . ?
C112 C111 H11B 107.8 . . ?
H11A C111 H11B 107.1 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N1 C113 C114 121(3) . . ?
N1 C113 H11F 107.2 . . ?
C114 C113 H11F 107.2 . . ?
N1 C113 H11G 107.2 . . ?
C114 C113 H11G 107.2 . . ?
H11F C113 H11G 106.8 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
N1 C115 C116 117(3) . . ?
N1 C115 H11K 108.1 . . ?
C116 C115 H11K 108.1 . . ?
N1 C115 H11L 108.1 . . ?
C116 C115 H11L 108.1 . . ?
H11K C115 H11L 107.3 . . ?
C115 C116 H10U 109.5 . . ?
C115 C116 H10V 109.5 . . ?
H10U C116 H10V 109.5 . . ?
C115 C116 H10W 109.5 . . ?
H10U C116 H10W 109.5 . . ?
H10V C116 H10W 109.5 . . ?
N1 C117 C118 111(3) . . ?
N1 C117 H11M 109.3 . . ?
C118 C117 H11M 109.3 . . ?
N1 C117 H11N 109.3 . . ?
C118 C117 H11N 109.3 . . ?
H11M C117 H11N 108.0 . . ?
C117 C118 H11O 109.5 . . ?
C117 C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11O C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C213 N2 C217 109.4(16) . . ?
C213 N2 C211 112.3(18) . . ?
C217 N2 C211 109.4(18) . . ?
C207 N2 C205 113.7(13) . . ?
C213 N2 C215 111.2(18) . . ?
C217 N2 C215 110.3(17) . . ?
C211 N2 C215 104.2(16) . . ?
C207 N2 C203 105.9(12) . . ?
C205 N2 C203 112.5(13) . . ?
C207 N2 C201 111.2(13) . . ?
C205 N2 C201 104.4(12) . . ?
C203 N2 C201 109.1(13) . . ?
N2 C201 C202 115.3(16) . . ?
N2 C201 H20A 108.4 . . ?
C202 C201 H20A 108.4 . . ?
N2 C201 H20B 108.4 . . ?
C202 C201 H20B 108.4 . . ?
H20A C201 H20B 107.5 . . ?
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 C204 116.4(16) . . ?
N2 C203 H20F 108.2 . . ?
C204 C203 H20F 108.2 . . ?
N2 C203 H20G 108.2 . . ?
C204 C203 H20G 108.2 . . ?
H20F C203 H20G 107.3 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N2 C205 C206 112.7(17) . . ?
N2 C205 H20K 109.1 . . ?
C206 C205 H20K 109.1 . . ?
N2 C205 H20L 109.1 . . ?
C206 C205 H20L 109.1 . . ?
H20K C205 H20L 107.8 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
N2 C207 C208 113.9(16) . . ?
N2 C207 H20P 108.8 . . ?
C208 C207 H20P 108.8 . . ?
N2 C207 H20Q 108.8 . . ?
C208 C207 H20Q 108.8 . . ?
H20P C207 H20Q 107.7 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
N2 C211 C212 119(2) . . ?
N2 C211 H21A 107.7 . . ?
C212 C211 H21A 107.7 . . ?
N2 C211 H21B 107.7 . . ?
C212 C211 H21B 107.7 . . ?
H21A C211 H21B 107.1 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
N2 C213 C214 119(2) . . ?
N2 C213 H21F 107.5 . . ?
C214 C213 H21F 107.5 . . ?
N2 C213 H21G 107.5 . . ?
C214 C213 H21G 107.5 . . ?
H21F C213 H21G 107.0 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
N2 C215 C216 114(3) . . ?
N2 C215 H21K 108.7 . . ?
C216 C215 H21K 108.7 . . ?
N2 C215 H21L 108.7 . . ?
C216 C215 H21L 108.7 . . ?
H21K C215 H21L 107.6 . . ?
C215 C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
N2 C217 C218 117(2) . . ?
N2 C217 H21P 108.2 . . ?
C218 C217 H21P 108.2 . . ?
N2 C217 H21Q 108.2 . . ?
C218 C217 H21Q 108.2 . . ?
H21P C217 H21Q 107.3 . . ?
C217 C218 H21R 109.5 . . ?
C217 C218 H21S 109.5 . . ?
H21R C218 H21S 109.5 . . ?
C217 C218 H21T 109.5 . . ?
H21R C218 H21T 109.5 . . ?
H21S C218 H21T 109.5 . . ?
C313 N3 C315 112(3) . . ?
C313 N3 C311 119(3) . . ?
C315 N3 C311 104(2) . . ?
C313 N3 C317 107(2) . . ?
C315 N3 C317 104(3) . . ?
C311 N3 C317 111(3) . . ?
C305 N3 C307 111.6(13) . . ?
C305 N3 C301 106.5(12) . . ?
C307 N3 C301 110.5(13) . . ?
C305 N3 C303 111.4(13) . . ?
C307 N3 C303 107.8(12) . . ?
C301 N3 C303 108.9(13) . . ?
N3 C301 C302 117.1(16) . . ?
N3 C301 H30A 108.0 . . ?
C302 C301 H30A 108.0 . . ?
N3 C301 H30B 108.0 . . ?
C302 C301 H30B 108.0 . . ?
H30A C301 H30B 107.3 . . ?
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 114.4(16) . . ?
N3 C303 H30F 108.7 . . ?
C304 C303 H30F 108.7 . . ?
N3 C303 H30G 108.7 . . ?
C304 C303 H30G 108.7 . . ?
H30F C303 H30G 107.6 . . ?
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 115.8(15) . . ?
N3 C305 H30K 108.3 . . ?
C306 C305 H30K 108.3 . . ?
N3 C305 H30L 108.3 . . ?
C306 C305 H30L 108.3 . . ?
H30K C305 H30L 107.4 . . ?
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 116.3(16) . . ?
N3 C307 H30P 108.2 . . ?
C308 C307 H30P 108.2 . . ?
N3 C307 H30Q 108.2 . . ?
C308 C307 H30Q 108.2 . . ?
H30P C307 H30Q 107.4 . . ?
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 . . ?
N3 C311 C312 112(3) . . ?
N3 C311 H31A 109.2 . . ?
C312 C311 H31A 109.2 . . ?
N3 C311 H31B 109.2 . . ?
C312 C311 H31B 109.2 . . ?
H31A C311 H31B 107.9 . . ?
C311 C312 H31C 109.5 . . ?
C311 C312 H31D 109.5 . . ?
H31C C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
N3 C313 C314 105(3) . . ?
N3 C313 H31F 110.8 . . ?
C314 C313 H31F 110.8 . . ?
N3 C313 H31G 110.8 . . ?
C314 C313 H31G 110.8 . . ?
H31F C313 H31G 108.9 . . ?
C313 C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C314 H31J 109.5 . . ?
H31H C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
N3 C315 C316 116(3) . . ?
N3 C315 H31K 108.3 . . ?
C316 C315 H31K 108.3 . . ?
N3 C315 H31L 108.3 . . ?
C316 C315 H31L 108.3 . . ?
H31K C315 H31L 107.4 . . ?
C315 C316 H31M 109.5 . . ?
C315 C316 H31N 109.5 . . ?
H31M C316 H31N 109.5 . . ?
C315 C316 H31O 109.5 . . ?
H31M C316 H31O 109.5 . . ?
H31N C316 H31O 109.5 . . ?
N3 C317 C318 119(3) . . ?
N3 C317 H31P 107.4 . . ?
C318 C317 H31P 107.4 . . ?
N3 C317 H31Q 107.4 . . ?
C318 C317 H31Q 107.4 . . ?
H31P C317 H31Q 107.0 . . ?
C317 C318 H31R 109.5 . . ?
C317 C318 H31S 109.5 . . ?
H31R C318 H31S 109.5 . . ?
C317 C318 H31T 109.5 . . ?
H31R C318 H31T 109.5 . . ?
H31S C318 H31T 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 1.877(13) . ?
Ru1 C3 1.878(14) . ?
Ru1 C2 1.879(13) . ?
Ru1 Ru3 2.8001(11) . ?
Ru1 Ru4 2.8018(11) . ?
Ru1 Ru2 2.8032(11) . ?
Ru2 C5 1.853(11) . ?
Ru2 C4 1.880(11) . ?
Ru2 C12 2.100(11) . ?
Ru2 C6 2.134(10) . ?
Ru2 Ru4 2.8006(11) . ?
Ru2 Ru3 2.8106(11) . ?
Ru2 H1 1.78(4) . ?
Ru3 C7 1.850(12) . ?
Ru3 C8 1.864(10) . ?
Ru3 C6 2.111(11) . ?
Ru3 C9 2.139(10) . ?
Ru3 Ru4 2.8113(11) . ?
Ru3 H1 1.77(4) . ?
Ru4 C10 1.854(10) . ?
Ru4 C11 1.871(11) . ?
Ru4 C9 2.106(12) . ?
Ru4 C12 2.130(10) . ?
Ru4 H1 1.78(4) . ?
C1 O1 1.155(15) . ?
C2 O2 1.144(14) . ?
C3 O3 1.146(15) . ?
C4 O4 1.118(13) . ?
C5 O5 1.159(13) . ?
C6 O6 1.195(13) . ?
C7 O7 1.152(14) . ?
C8 O8 1.152(13) . ?
C9 O9 1.182(14) . ?
C10 O10 1.141(13) . ?
C11 O11 1.137(13) . ?
C12 O12 1.197(13) . ?
N1 C115 1.460(18) . ?
N1 C111 1.467(18) . ?
N1 C105 1.478(16) . ?
N1 C103 1.481(16) . ?
N1 C113 1.483(18) . ?
N1 C101 1.484(16) . ?
N1 C117 1.490(18) . ?
N1 C107 1.512(16) . ?
C101 C102 1.524(19) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C103 C104 1.508(18) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C105 C106 1.522(19) . ?
C105 H10K 0.9700 . ?
C105 H10L 0.9700 . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C107 C108 1.537(18) . ?
C107 H10P 0.9700 . ?
C107 H10Q 0.9700 . ?
C108 H10R 0.9600 . ?
C108 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C111 C112 1.52(2) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C113 C114 1.51(2) . ?
C113 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
C115 C116 1.52(2) . ?
C115 H11K 0.9700 . ?
C115 H11L 0.9700 . ?
C116 H10U 0.9600 . ?
C116 H10V 0.9600 . ?
C116 H10W 0.9600 . ?
C117 C118 1.53(2) . ?
C117 H11M 0.9700 . ?
C117 H11N 0.9700 . ?
C118 H11O 0.9600 . ?
C118 H11P 0.9600 . ?
C118 H11Q 0.9600 . ?
N2 C213 1.473(17) . ?
N2 C207 1.476(15) . ?
N2 C217 1.480(17) . ?
N2 C211 1.487(17) . ?
N2 C205 1.488(15) . ?
N2 C215 1.490(17) . ?
N2 C203 1.499(15) . ?
N2 C201 1.507(15) . ?
C201 C202 1.513(17) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C202 H20C 0.9600 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C203 C204 1.532(17) . ?
C203 H20F 0.9700 . ?
C203 H20G 0.9700 . ?
C204 H20H 0.9600 . ?
C204 H20I 0.9600 . ?
C204 H20J 0.9600 . ?
C205 C206 1.526(19) . ?
C205 H20K 0.9700 . ?
C205 H20L 0.9700 . ?
C206 H20M 0.9600 . ?
C206 H20N 0.9600 . ?
C206 H20O 0.9600 . ?
C207 C208 1.528(19) . ?
C207 H20P 0.9700 . ?
C207 H20Q 0.9700 . ?
C208 H20R 0.9600 . ?
C208 H20S 0.9600 . ?
C208 H20T 0.9600 . ?
C211 C212 1.532(19) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C212 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C213 C214 1.529(19) . ?
C213 H21F 0.9700 . ?
C213 H21G 0.9700 . ?
C214 H21H 0.9600 . ?
C214 H21I 0.9600 . ?
C214 H21J 0.9600 . ?
C215 C216 1.53(2) . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C216 H21M 0.9600 . ?
C216 H21N 0.9600 . ?
C216 H21O 0.9600 . ?
C217 C218 1.53(2) . ?
C217 H21P 0.9700 . ?
C217 H21Q 0.9700 . ?
C218 H21R 0.9600 . ?
C218 H21S 0.9600 . ?
C218 H21T 0.9600 . ?
N3 C313 1.468(19) . ?
N3 C315 1.472(19) . ?
N3 C311 1.478(19) . ?
N3 C305 1.486(15) . ?
N3 C317 1.486(19) . ?
N3 C307 1.494(15) . ?
N3 C301 1.504(15) . ?
N3 C303 1.508(15) . ?
C301 C302 1.522(19) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C302 H30C 0.9600 . ?
C302 H30D 0.9600 . ?
C302 H30E 0.9600 . ?
C303 C304 1.546(18) . ?
C303 H30F 0.9700 . ?
C303 H30G 0.9700 . ?
C304 H30H 0.9600 . ?
C304 H30I 0.9600 . ?
C304 H30J 0.9600 . ?
C305 C306 1.536(17) . ?
C305 H30K 0.9700 . ?
C305 H30L 0.9700 . ?
C306 H30M 0.9600 . ?
C306 H30N 0.9600 . ?
C306 H30O 0.9600 . ?
C307 C308 1.520(17) . ?
C307 H30P 0.9700 . ?
C307 H30Q 0.9700 . ?
C308 H30R 0.9600 . ?
C308 H30S 0.9600 . ?
C308 H30T 0.9600 . ?
C311 C312 1.53(2) . ?
C311 H31A 0.9700 . ?
C311 H31B 0.9700 . ?
C312 H31C 0.9600 . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
C313 C314 1.54(2) . ?
C313 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C314 H31H 0.9600 . ?
C314 H31I 0.9600 . ?
C314 H31J 0.9600 . ?
C315 C316 1.54(2) . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C316 H31M 0.9600 . ?
C316 H31N 0.9600 . ?
C316 H31O 0.9600 . ?
C317 C318 1.52(2) . ?
C317 H31P 0.9700 . ?
C317 H31Q 0.9700 . ?
C318 H31R 0.9600 . ?
C318 H31S 0.9600 . ?
C318 H31T 0.9600 . ?
