#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/01/4080100.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_4080100
loop_
_publ_author_name
'Cummings, Steven P.'
'Savchenko, Julia'
'Fanwick, Phillip E.'
'Kharlamova, Anastasia'
'Ren, Tong'
_publ_section_title
;
 Diruthenium Alkynyl Compounds with Phosphonate Capping Groups
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1129
_journal_paper_doi               10.1021/om301247w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C68 H88 N8 O6 P2 Ru2,C6 H14'
_chemical_formula_sum            'C74 H102 N8 O6 P2 Ru2'
_chemical_formula_weight         1463.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.914(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.0768(18)
_cell_length_b                   13.4364(7)
_cell_length_c                   19.0626(7)
_cell_measurement_reflns_used    33022
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     7626.3(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9770
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33022
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       0.10E-02
_refine_ls_extinction_method     'SHELXL97 (Sheldrick 2008)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0274P)²+41.6733P] where P=(Fo²+2Fc²)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                5666
_reflns_number_total             8572
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            om301247w_si_001.cif
_cod_data_source_block           SC148D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        7626.2(6)
_cod_database_code               4080100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 1.024480(10) -0.00302(2) 0.222220(18) 0.02625(10) Uani 1 1 d .
P1 1.28115(3) -0.02215(8) 0.20439(7) 0.0311(2) Uani 1 1 d .
O1 1.28096(10) -0.1152(2) 0.15307(17) 0.0375(7) Uani 1 1 d .
O2 1.27289(10) 0.0663(2) 0.14405(18) 0.0402(7) Uani 1 1 d .
O3 1.32027(9) -0.0146(2) 0.28822(17) 0.0390(7) Uani 1 1 d .
N1 0.99570(11) 0.1197(2) 0.1556(2) 0.0303(7) Uani 1 1 d .
N2 1.06399(11) 0.0836(2) 0.3301(2) 0.0317(7) Uani 1 1 d .
N3 1.04979(10) -0.1290(2) 0.29643(19) 0.0273(7) Uani 1 1 d .
N4 0.98243(11) -0.0902(2) 0.12833(19) 0.0287(7) Uani 1 1 d .
C1 1.07658(13) -0.0056(3) 0.2092(2) 0.0334(8) Uani 1 1 d .
C2 1.10786(14) -0.0090(3) 0.1993(3) 0.0377(9) Uani 1 1 d .
C3 1.14855(13) -0.0132(3) 0.1985(3) 0.0323(9) Uani 1 1 d .
C4 1.14901(13) 0.0018(3) 0.1268(2) 0.0364(9) Uani 1 1 d .
C5 1.18892(12) -0.0026(3) 0.1283(2) 0.0337(8) Uani 1 1 d .
C6 1.22917(13) -0.0206(3) 0.2009(2) 0.0295(8) Uani 1 1 d .
C7 1.22904(14) -0.0362(3) 0.2729(3) 0.0370(9) Uani 1 1 d .
C8 1.18909(15) -0.0332(3) 0.2715(3) 0.0390(10) Uani 1 1 d .
C9 1.29585(16) -0.2174(3) 0.1863(3) 0.0437(11) Uani 1 1 d .
C10 1.27418(18) -0.2500(3) 0.2329(3) 0.0519(12) Uani 1 1 d .
C11 1.2797(2) -0.2802(4) 0.1099(3) 0.0641(15) Uani 1 1 d .
C12 1.34679(16) -0.2192(4) 0.2403(3) 0.0556(13) Uani 1 1 d .
C13 1.29831(15) 0.0973(3) 0.1072(3) 0.0434(11) Uani 1 1 d .
C14 1.2731(2) 0.0561(5) 0.0197(3) 0.0687(16) Uani 1 1 d .
C15 1.34620(17) 0.0613(4) 0.1561(4) 0.0625(15) Uani 1 1 d .
C16 1.29698(18) 0.2101(4) 0.1094(4) 0.0576(14) Uani 1 1 d .
C17 1.02084(16) 0.1924(3) 0.1386(3) 0.0413(10) Uani 1 1 d .
C18 0.95356(13) 0.1361(3) 0.1345(2) 0.0275(8) Uani 1 1 d .
C20 1.11326(14) 0.0812(4) 0.3722(3) 0.0425(10) Uani 1 1 d .
C21 0.92576(14) 0.2115(3) 0.0691(3) 0.0341(9) Uani 1 1 d .
C22 0.90792(17) 0.2937(3) 0.0851(3) 0.0499(12) Uani 1 1 d .
C23 0.8822(2) 0.3612(4) 0.0240(4) 0.0686(16) Uani 1 1 d .
C24 0.8732(2) 0.3488(4) -0.0546(4) 0.0706(17) Uani 1 1 d .
C25 0.8909(2) 0.2663(4) -0.0724(3) 0.0630(15) Uani 1 1 d .
C26 0.91735(16) 0.1985(3) -0.0110(3) 0.0460(11) Uani 1 1 d .
C27 1.07410(15) -0.2037(3) 0.2781(3) 0.0369(10) Uani 1 1 d .
C28 1.04648(13) -0.1443(3) 0.3621(2) 0.0279(8) Uani 1 1 d .
C29 0.98134(15) -0.0927(3) 0.0504(3) 0.0404(10) Uani 1 1 d .
C30 1.07610(15) -0.2190(3) 0.4263(2) 0.0342(9) Uani 1 1 d .
C31 1.12212(15) -0.2011(4) 0.4743(3) 0.0435(11) Uani 1 1 d .
C32 1.14997(18) -0.2688(4) 0.5334(3) 0.0570(14) Uani 1 1 d .
C33 1.1329(2) -0.3548(4) 0.5454(3) 0.0605(15) Uani 1 1 d .
C34 1.0873(2) -0.3740(4) 0.4972(4) 0.0637(15) Uani 1 1 d .
C35 1.05913(18) -0.3058(3) 0.4376(3) 0.0497(12) Uani 1 1 d .
C36 -0.0441(3) 0.4885(8) 0.3605(6) 0.135(4) Uani 1 1 d .
C37 -0.0417(3) 0.4831(8) 0.2860(6) 0.121(3) Uani 1 1 d .
C38 -0.0021(3) 0.4836(7) 0.2852(5) 0.115(3) Uani 1 1 d .
H4 1.1217 0.0153 0.0762 0.044 Uiso 1 1 calc R
H5 1.1885 0.0069 0.0786 0.040 Uiso 1 1 calc R
H7 1.2565 -0.0489 0.3234 0.044 Uiso 1 1 calc R
H8 1.1894 -0.0450 0.3210 0.047 Uiso 1 1 calc R
H22 0.9135 0.3036 0.1391 0.060 Uiso 1 1 calc R
H23 0.8705 0.4175 0.0365 0.082 Uiso 1 1 calc R
H24 0.8551 0.3957 -0.0966 0.085 Uiso 1 1 calc R
H25 0.8847 0.2568 -0.1268 0.076 Uiso 1 1 calc R
H26 0.9298 0.1432 -0.0230 0.055 Uiso 1 1 calc R
H31 1.1343 -0.1421 0.4661 0.052 Uiso 1 1 calc R
H32 1.1813 -0.2561 0.5662 0.068 Uiso 1 1 calc R
H33 1.1524 -0.4009 0.5868 0.073 Uiso 1 1 calc R
H34 1.0753 -0.4335 0.5050 0.076 Uiso 1 1 calc R
H35 1.0279 -0.3192 0.4041 0.060 Uiso 1 1 calc R
H10A 1.2822 -0.2033 0.2781 0.078 Uiso 1 1 calc R
H10B 1.2848 -0.3168 0.2555 0.078 Uiso 1 1 calc R
H10C 1.2415 -0.2511 0.1953 0.078 Uiso 1 1 calc R
H11A 1.2468 -0.2785 0.0760 0.096 Uiso 1 1 calc R
H11B 1.2898 -0.3490 0.1262 0.096 Uiso 1 1 calc R
H11C 1.2921 -0.2538 0.0780 0.096 Uiso 1 1 calc R
H12A 1.3595 -0.1957 0.2083 0.083 Uiso 1 1 calc R
H12B 1.3570 -0.2874 0.2592 0.083 Uiso 1 1 calc R
H12C 1.3567 -0.1757 0.2882 0.083 Uiso 1 1 calc R
H14A 1.2743 -0.0168 0.0217 0.103 Uiso 1 1 calc R
H14B 1.2871 0.0806 -0.0099 0.103 Uiso 1 1 calc R
H14C 1.2417 0.0780 -0.0090 0.103 Uiso 1 1 calc R
H15A 1.3606 0.0854 0.2131 0.094 Uiso 1 1 calc R
H15B 1.3625 0.0866 0.1310 0.094 Uiso 1 1 calc R
H15C 1.3466 -0.0117 0.1560 0.094 Uiso 1 1 calc R
H16A 1.2657 0.2325 0.0814 0.086 Uiso 1 1 calc R
H16B 1.3112 0.2379 0.0813 0.086 Uiso 1 1 calc R
H16C 1.3132 0.2328 0.1670 0.086 Uiso 1 1 calc R
H17A 1.0011 0.2481 0.1070 0.062 Uiso 1 1 calc R
H17B 1.0320 0.1607 0.1065 0.062 Uiso 1 1 calc R
H17C 1.0463 0.2172 0.1909 0.062 Uiso 1 1 calc R
H20A 1.1228 0.1251 0.3432 0.064 Uiso 1 1 calc R
H20B 1.1231 0.0130 0.3719 0.064 Uiso 1 1 calc R
H20C 1.1267 0.1038 0.4294 0.064 Uiso 1 1 calc R
H27A 1.1050 -0.1814 0.3006 0.055 Uiso 1 1 calc R
H27B 1.0591 -0.2121 0.2182 0.055 Uiso 1 1 calc R
H27C 1.0743 -0.2674 0.3034 0.055 Uiso 1 1 calc R
H29A 1.0088 -0.1241 0.0595 0.061 Uiso 1 1 calc R
H29B 0.9792 -0.0247 0.0302 0.061 Uiso 1 1 calc R
H29C 0.9552 -0.1311 0.0093 0.061 Uiso 1 1 calc R
H36A -0.0204 0.4470 0.4039 0.203 Uiso 1 1 calc R
H36B -0.0734 0.4644 0.3477 0.203 Uiso 1 1 calc R
H36C -0.0400 0.5576 0.3795 0.203 Uiso 1 1 calc R
H37A -0.0579 0.4216 0.2568 0.146 Uiso 1 1 calc R
H37B -0.0600 0.5392 0.2505 0.146 Uiso 1 1 calc R
H38A 0.0151 0.4250 0.3182 0.138 Uiso 1 1 calc R
H38B 0.0148 0.5427 0.3178 0.138 Uiso 1 1 calc R
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
C1 Ru1 N4 99.90(15) . .
C1 Ru1 N1 97.16(15) . .
N4 Ru1 N1 91.65(14) . .
C1 Ru1 N3 88.90(14) . .
N4 Ru1 N3 88.83(13) . .
N1 Ru1 N3 173.74(12) . .
C1 Ru1 N2 87.59(14) . .
N4 Ru1 N2 171.72(12) . .
N1 Ru1 N2 90.89(13) . .
N3 Ru1 N2 87.79(13) . .
C1 Ru1 Ru1 164.59(12) . 2_755
N4 Ru1 Ru1 91.90(9) . 2_755
N1 Ru1 Ru1 92.34(9) . 2_755
N3 Ru1 Ru1 81.41(8) . 2_755
N2 Ru1 Ru1 80.12(8) . 2_755
O3 P1 O2 116.91(18) . .
O3 P1 O1 115.16(17) . .
O2 P1 O1 101.86(16) . .
O3 P1 C6 112.93(18) . .
O2 P1 C6 100.03(16) . .
O1 P1 C6 108.34(17) . .
C9 O1 P1 125.4(3) . .
C13 O2 P1 130.3(3) . .
C18 N1 C17 121.7(3) . .
C18 N1 Ru1 115.9(2) . .
C17 N1 Ru1 122.1(3) . .
C18 N2 C20 117.4(3) 2_755 .
C18 N2 Ru1 122.9(3) 2_755 .
C20 N2 Ru1 119.6(3) . .
C28 N3 C27 117.8(3) . .
C28 N3 Ru1 123.1(2) . .
C27 N3 Ru1 119.1(2) . .
C28 N4 C29 120.7(3) 2_755 .
C28 N4 Ru1 116.9(2) 2_755 .
C29 N4 Ru1 122.3(3) . .
C2 C1 Ru1 178.1(4) . .
C1 C2 C3 172.9(5) . .
C4 C3 C8 118.3(3) . .
C4 C3 C2 122.2(4) . .
C8 C3 C2 119.5(4) . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.70 . .
C3 C4 H4 119.70 . .
C6 C5 C4 121.0(3) . .
C6 C5 H5 119.50 . .
C4 C5 H5 119.50 . .
C5 C6 C7 118.8(3) . .
C5 C6 P1 121.4(3) . .
C7 C6 P1 119.8(3) . .
C8 C7 C6 120.4(4) . .
C8 C7 H7 119.80 . .
C6 C7 H7 119.80 . .
C7 C8 C3 120.8(4) . .
C7 C8 H8 119.60 . .
C3 C8 H8 119.60 . .
O1 C9 C10 110.3(3) . .
O1 C9 C11 103.7(4) . .
C10 C9 C11 110.9(4) . .
O1 C9 C12 109.0(4) . .
C10 C9 C12 112.0(4) . .
C11 C9 C12 110.5(4) . .
C9 C10 H10A 109.50 . .
C9 C10 H10B 109.50 . .
H10A C10 H10B 109.50 . .
C9 C10 H10C 109.50 . .
H10A C10 H10C 109.50 . .
H10B C10 H10C 109.50 . .
C9 C11 H11A 109.50 . .
C9 C11 H11B 109.50 . .
H11A C11 H11B 109.50 . .
C9 C11 H11C 109.50 . .
H11A C11 H11C 109.50 . .
H11B C11 H11C 109.50 . .
C9 C12 H12A 109.50 . .
C9 C12 H12B 109.50 . .
H12A C12 H12B 109.50 . .
C9 C12 H12C 109.50 . .
H12A C12 H12C 109.50 . .
H12B C12 H12C 109.50 . .
O2 C13 C15 112.1(4) . .
O2 C13 C16 103.7(4) . .
C15 C13 C16 110.1(4) . .
O2 C13 C14 106.0(4) . .
C15 C13 C14 111.9(5) . .
C16 C13 C14 112.6(4) . .
C13 C14 H14A 109.50 . .
C13 C14 H14B 109.50 . .
H14A C14 H14B 109.50 . .
C13 C14 H14C 109.50 . .
H14A C14 H14C 109.50 . .
H14B C14 H14C 109.50 . .
C13 C15 H15A 109.50 . .
C13 C15 H15B 109.50 . .
H15A C15 H15B 109.50 . .
C13 C15 H15C 109.50 . .
H15A C15 H15C 109.50 . .
H15B C15 H15C 109.50 . .
C13 C16 H16A 109.50 . .
C13 C16 H16B 109.50 . .
H16A C16 H16B 109.50 . .
C13 C16 H16C 109.50 . .
H16A C16 H16C 109.50 . .
H16B C16 H16C 109.50 . .
N1 C17 H17A 109.50 . .
N1 C17 H17B 109.50 . .
H17A C17 H17B 109.50 . .
N1 C17 H17C 109.50 . .
H17A C17 H17C 109.50 . .
H17B C17 H17C 109.50 . .
N1 C18 N2 119.8(3) . 2_755
N1 C18 C21 119.7(3) . .
N2 C18 C21 120.5(4) 2_755 .
N2 C20 H20A 109.50 . .
N2 C20 H20B 109.50 . .
H20A C20 H20B 109.50 . .
N2 C20 H20C 109.50 . .
H20A C20 H20C 109.50 . .
H20B C20 H20C 109.50 . .
C22 C21 C26 118.7(4) . .
C22 C21 C18 121.9(4) . .
C26 C21 C18 119.4(4) . .
C23 C22 C21 120.8(5) . .
C23 C22 H22 119.60 . .
C21 C22 H22 119.60 . .
C24 C23 C22 121.2(5) . .
C24 C23 H23 119.40 . .
C22 C23 H23 119.40 . .
C23 C24 C25 119.1(5) . .
C23 C24 H24 120.40 . .
C25 C24 H24 120.40 . .
C26 C25 C24 120.3(5) . .
C26 C25 H25 119.90 . .
C24 C25 H25 119.90 . .
C25 C26 C21 119.9(5) . .
C25 C26 H26 120.00 . .
C21 C26 H26 120.00 . .
N3 C27 H27A 109.50 . .
N3 C27 H27B 109.50 . .
H27A C27 H27B 109.50 . .
N3 C27 H27C 109.50 . .
H27A C27 H27C 109.50 . .
H27B C27 H27C 109.50 . .
N3 C28 N4 119.5(3) . 2_755
N3 C28 C30 120.3(3) . .
N4 C28 C30 120.2(3) 2_755 .
N4 C29 H29A 109.50 . .
N4 C29 H29B 109.50 . .
H29A C29 H29B 109.50 . .
N4 C29 H29C 109.50 . .
H29A C29 H29C 109.50 . .
H29B C29 H29C 109.50 . .
C35 C30 C31 119.4(4) . .
C35 C30 C28 121.7(4) . .
C31 C30 C28 118.9(4) . .
C32 C31 C30 119.9(5) . .
C32 C31 H31 120.00 . .
C30 C31 H31 120.00 . .
C33 C32 C31 120.7(5) . .
C33 C32 H32 119.70 . .
C31 C32 H32 119.70 . .
C32 C33 C34 119.9(5) . .
C32 C33 H33 120.10 . .
C34 C33 H33 120.10 . .
C35 C34 C33 119.6(5) . .
C35 C34 H34 120.20 . .
C33 C34 H34 120.20 . .
C30 C35 C34 120.6(5) . .
C30 C35 H35 119.70 . .
C34 C35 H35 119.70 . .
C37 C36 H36A 109.50 . .
C37 C36 H36B 109.50 . .
H36A C36 H36B 109.50 . .
C37 C36 H36C 109.50 . .
H36A C36 H36C 109.50 . .
H36B C36 H36C 109.50 . .
C38 C37 C36 125.1(8) . .
C38 C37 H37A 106.00 . .
C36 C37 H37A 106.00 . .
C38 C37 H37B 106.00 . .
C36 C37 H37B 106.00 . .
H37A C37 H37B 106.30 . .
C37 C38 C38 127.5(9) . 2_555
C37 C38 H38A 105.40 . .
C38 C38 H38A 105.40 2_555 .
C37 C38 H38B 105.40 . .
C38 C38 H38B 105.40 2_555 .
H38A C38 H38B 106.00 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.971(4) .
Ru1 N4 1.990(3) .
Ru1 N1 1.999(3) .
Ru1 N3 2.080(3) .
Ru1 N2 2.119(3) .
Ru1 Ru1 2.4484(5) 2_755
P1 O3 1.459(3) .
P1 O2 1.570(3) .
P1 O1 1.585(3) .
P1 C6 1.789(4) .
O1 C9 1.487(5) .
O2 C13 1.457(5) .
N1 C18 1.329(5) .
N1 C17 1.463(5) .
N2 C18 1.331(5) 2_755
N2 C20 1.472(5) .
N3 C28 1.334(5) .
N3 C27 1.474(5) .
N4 C28 1.336(5) 2_755
N4 C29 1.466(5) .
C1 C2 1.208(5) .
C2 C3 1.436(5) .
C3 C4 1.391(5) .
C3 C8 1.392(6) .
C4 C5 1.386(5) .
C4 H4 0.9500 .
C5 C6 1.379(5) .
C5 H5 0.9500 .
C6 C7 1.391(5) .
C7 C8 1.388(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.507(6) .
C9 C11 1.511(7) .
C9 C12 1.519(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.506(7) .
C13 C16 1.518(7) .
C13 C14 1.520(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N2 1.331(5) 2_755
C18 C21 1.498(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.381(6) .
C21 C26 1.405(6) .
C22 C23 1.372(7) .
C22 H22 0.9500 .
C23 C24 1.369(8) .
C23 H23 0.9500 .
C24 C25 1.396(8) .
C24 H24 0.9500 .
C25 C26 1.383(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 N4 1.336(5) 2_755
C28 C30 1.496(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.378(6) .
C30 C31 1.393(6) .
C31 C32 1.375(6) .
C31 H31 0.9500 .
C32 C33 1.374(8) .
C32 H32 0.9500 .
C33 C34 1.386(8) .
C33 H33 0.9500 .
C34 C35 1.385(7) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.466(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.398(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C38 1.426(15) 2_555
C38 H38A 0.9900 .
C38 H38B 0.9900 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 P1 O1 C9 40.1(4) . .
O2 P1 O1 C9 167.6(3) . .
C6 P1 O1 C9 -87.5(3) . .
O3 P1 O2 C13 68.9(4) . .
O1 P1 O2 C13 -57.6(4) . .
C6 P1 O2 C13 -168.9(4) . .
C1 Ru1 N1 C18 166.3(3) . .
N4 Ru1 N1 C18 66.1(3) . .
N3 Ru1 N1 C18 -28.2(13) . .
N2 Ru1 N1 C18 -106.0(3) . .
Ru1 Ru1 N1 C18 -25.8(3) 2_755 .
C1 Ru1 N1 C17 -20.0(3) . .
N4 Ru1 N1 C17 -120.2(3) . .
N3 Ru1 N1 C17 145.5(11) . .
N2 Ru1 N1 C17 67.7(3) . .
Ru1 Ru1 N1 C17 147.8(3) 2_755 .
C1 Ru1 N2 C18 163.4(3) . 2_755
N4 Ru1 N2 C18 -41.6(11) . 2_755
N1 Ru1 N2 C18 66.3(3) . 2_755
N3 Ru1 N2 C18 -107.6(3) . 2_755
Ru1 Ru1 N2 C18 -25.9(3) 2_755 2_755
C1 Ru1 N2 C20 -21.0(3) . .
N4 Ru1 N2 C20 134.0(9) . .
N1 Ru1 N2 C20 -118.1(3) . .
N3 Ru1 N2 C20 68.0(3) . .
Ru1 Ru1 N2 C20 149.7(3) 2_755 .
C1 Ru1 N3 C28 143.6(3) . .
N4 Ru1 N3 C28 -116.5(3) . .
N1 Ru1 N3 C28 -22.0(14) . .
N2 Ru1 N3 C28 55.9(3) . .
Ru1 Ru1 N3 C28 -24.4(3) 2_755 .
C1 Ru1 N3 C27 -34.1(3) . .
N4 Ru1 N3 C27 65.8(3) . .
N1 Ru1 N3 C27 160.3(11) . .
N2 Ru1 N3 C27 -121.7(3) . .
Ru1 Ru1 N3 C27 157.9(3) 2_755 .
C1 Ru1 N4 C28 148.8(3) . 2_755
N1 Ru1 N4 C28 -113.7(3) . 2_755
N3 Ru1 N4 C28 60.1(3) . 2_755
N2 Ru1 N4 C28 -5.8(11) . 2_755
Ru1 Ru1 N4 C28 -21.3(3) 2_755 2_755
C1 Ru1 N4 C29 -33.9(3) . .
N1 Ru1 N4 C29 63.7(3) . .
N3 Ru1 N4 C29 -122.5(3) . .
N2 Ru1 N4 C29 171.5(8) . .
Ru1 Ru1 N4 C29 156.1(3) 2_755 .
N4 Ru1 C1 C2 -3(12) . .
N1 Ru1 C1 C2 -96(12) . .
N3 Ru1 C1 C2 86(12) . .
N2 Ru1 C1 C2 173(12) . .
Ru1 Ru1 C1 C2 136(12) 2_755 .
Ru1 C1 C2 C3 -140(11) . .
C1 C2 C3 C4 -169(4) . .
C1 C2 C3 C8 12(4) . .
C8 C3 C4 C5 -0.3(6) . .
C2 C3 C4 C5 179.9(4) . .
C3 C4 C5 C6 -0.9(7) . .
C4 C5 C6 C7 1.2(6) . .
C4 C5 C6 P1 -177.8(3) . .
O3 P1 C6 C5 164.0(3) . .
O2 P1 C6 C5 39.0(4) . .
O1 P1 C6 C5 -67.2(4) . .
O3 P1 C6 C7 -15.0(4) . .
O2 P1 C6 C7 -140.0(3) . .
O1 P1 C6 C7 113.8(3) . .
C5 C6 C7 C8 -0.2(6) . .
P1 C6 C7 C8 178.7(3) . .
C6 C7 C8 C3 -1.0(7) . .
C4 C3 C8 C7 1.2(6) . .
C2 C3 C8 C7 -179.0(4) . .
P1 O1 C9 C10 49.5(5) . .
P1 O1 C9 C11 168.3(3) . .
P1 O1 C9 C12 -73.9(4) . .
P1 O2 C13 C15 -22.6(6) . .
P1 O2 C13 C16 -141.3(4) . .
P1 O2 C13 C14 99.8(5) . .
C17 N1 C18 N2 -161.5(4) . 2_755
Ru1 N1 C18 N2 12.2(5) . 2_755
C17 N1 C18 C21 20.5(5) . .
Ru1 N1 C18 C21 -165.9(3) . .
N1 C18 C21 C22 -119.8(5) . .
N2 C18 C21 C22 62.2(6) 2_755 .
N1 C18 C21 C26 60.4(5) . .
N2 C18 C21 C26 -117.6(4) 2_755 .
C26 C21 C22 C23 0.4(7) . .
C18 C21 C22 C23 -179.4(5) . .
C21 C22 C23 C24 0.6(9) . .
C22 C23 C24 C25 -0.6(10) . .
C23 C24 C25 C26 -0.3(9) . .
C24 C25 C26 C21 1.3(8) . .
C22 C21 C26 C25 -1.3(7) . .
C18 C21 C26 C25 178.5(4) . .
C27 N3 C28 N4 -166.7(4) . 2_755
Ru1 N3 C28 N4 15.6(5) . 2_755
C27 N3 C28 C30 15.5(5) . .
Ru1 N3 C28 C30 -162.2(3) . .
N3 C28 C30 C35 -111.7(5) . .
N4 C28 C30 C35 70.5(5) 2_755 .
N3 C28 C30 C31 66.6(5) . .
N4 C28 C30 C31 -111.2(4) 2_755 .
C35 C30 C31 C32 -1.5(7) . .
C28 C30 C31 C32 -179.8(4) . .
C30 C31 C32 C33 0.4(7) . .
C31 C32 C33 C34 0.5(8) . .
C32 C33 C34 C35 -0.5(8) . .
C31 C30 C35 C34 1.5(7) . .
C28 C30 C35 C34 179.8(4) . .
C33 C34 C35 C30 -0.5(8) . .
C36 C37 C38 C38 -176.5(7) . 2
