#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:05:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047569.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_7047569
loop_
_publ_author_name
'Hazari, Arijit Singha'
'Ghosh, Prabir'
'Beyer, Katharina'
'Schwederski, Brigitte'
'Kaim, Wolfgang'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Effect of positional isomerism on the spectroelectrochemical response of
 3,6-bis(2-pyridyl)-diketopyrrolopyrrolate bridged
 bis(carbonylhydridoruthenium) compounds.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14078
_journal_page_last               14084
_journal_paper_doi               10.1039/c8dt02806k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C90 H70 N4 O4 P4 Ru2'
_chemical_formula_sum            'C90 H70 N4 O4 P4 Ru2'
_chemical_formula_weight         1597.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.756(2)
_cell_angle_beta                 104.220(2)
_cell_angle_gamma                101.333(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5994(3)
_cell_length_b                   12.0532(4)
_cell_length_c                   16.8855(4)
_cell_measurement_reflns_used    8859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9800
_cell_measurement_theta_min      1.9230
_cell_volume                     1976.97(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.346
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       needle
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.055
_refine_diff_density_max         2.234
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0618
_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)+(0.0273P)²+6.2864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5408
_reflns_number_total             6960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02806k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047568--7047569.cif.'
_cod_original_cell_volume        1976.97(10)
_cod_database_code               7047569
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 HA-Ru1
 1.5 with sigma of 0.02
 Ru1-H
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45) = Uanis(C45A)
Uanis(O2) = Uanis(O2A)
4. Others
 Sof(C45A)=Sof(O2A)=Sof(HA)=1-FVAR(1)
 Sof(C45)=Sof(O2)=Sof(H)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C20(H20), C6(H6), C42(H42), C19(H19), C37(H37), C16(H16), C5(H5),
 C43(H43), C44(H44), C10(H10), C7(H7), C8(H8), C22(H22), C11(H11), C35(H35),
 C41(H41), C26(H26), C14(H14), C40(H40), C18(H18), C25(H25), C24(H24), C12(H12),
  C13(H13), C23(H23), C34(H34), C17(H17), C36(H36), C32(H32), C28(H28),
 C31(H31), C30(H30), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.63763(4) 0.67632(4) 0.76504(3) 0.01958(14) Uani 1 1 d D . . .
P1 P 0.60684(14) 0.49134(11) 0.79500(8) 0.0200(3) Uani 1 1 d . . . .
P2 P 0.65766(14) 0.85694(11) 0.72978(8) 0.0216(3) Uani 1 1 d . . . .
O1 O 0.6887(4) 0.4391(3) 0.4048(2) 0.0255(9) Uani 1 1 d . . . .
N1 N 0.5473(4) 0.5879(4) 0.6339(3) 0.0221(10) Uani 1 1 d . . . .
C3 C 0.6354(5) 0.5593(4) 0.5908(3) 0.0219(12) Uani 1 1 d . . . .
C2 C 0.5679(5) 0.5029(4) 0.5051(3) 0.0202(11) Uani 1 1 d . . . .
N2 N 0.8086(4) 0.6475(3) 0.7210(3) 0.0216(10) Uani 1 1 d . . . .
C38 C 0.6975(6) 0.8081(5) 0.5707(3) 0.0261(13) Uani 1 1 d . . . .
H38 H 0.606944 0.767535 0.552961 0.031 Uiso 1 1 calc R . . .
C20 C 0.4178(6) 0.2766(5) 0.7618(3) 0.0284(13) Uani 1 1 d . . . .
H20 H 0.492208 0.248015 0.779683 0.034 Uiso 1 1 calc R . . .
C15 C 0.4366(5) 0.3954(4) 0.7624(3) 0.0211(12) Uani 1 1 d . . . .
C1 C 0.5849(5) 0.4514(4) 0.4240(3) 0.0211(12) Uani 1 1 d . . . .
C4 C 0.7782(5) 0.5905(4) 0.6374(3) 0.0215(12) Uani 1 1 d . . . .
C6 C 1.0083(6) 0.5958(5) 0.6483(4) 0.0298(13) Uani 1 1 d . . . .
H6 H 1.074817 0.578495 0.624489 0.036 Uiso 1 1 calc R . . .
C39 C 0.5061(6) 0.8894(4) 0.6701(3) 0.0250(12) Uani 1 1 d . . . .
C42 C 0.2812(6) 0.9415(5) 0.5754(3) 0.0315(14) Uani 1 1 d . . . .
H42 H 0.205905 0.958236 0.543494 0.038 Uiso 1 1 calc R . . .
C19 C 0.2891(6) 0.2013(5) 0.7349(4) 0.0305(14) Uani 1 1 d . . . .
H19 H 0.277215 0.122788 0.735003 0.037 Uiso 1 1 calc R . . .
C37 C 0.7683(6) 0.8047(5) 0.5124(4) 0.0314(14) Uani 1 1 d . . . .
H37 H 0.725877 0.761555 0.456446 0.038 Uiso 1 1 calc R . . .
C21 C 0.6760(6) 0.4950(4) 0.9071(3) 0.0253(13) Uani 1 1 d . . . .
C16 C 0.3248(5) 0.4348(5) 0.7335(3) 0.0241(12) Uani 1 1 d . . . .
H16 H 0.335733 0.512802 0.732186 0.029 Uiso 1 1 calc R . . .
C5 C 0.8755(6) 0.5643(4) 0.6000(3) 0.0269(13) Uani 1 1 d . . . .
H5 H 0.851035 0.525643 0.542761 0.032 Uiso 1 1 calc R . . .
C43 C 0.2655(6) 0.8493(5) 0.6132(4) 0.0328(14) Uani 1 1 d . . . .
H43 H 0.179628 0.804648 0.606654 0.039 Uiso 1 1 calc R . . .
C44 C 0.3777(6) 0.8238(5) 0.6604(3) 0.0298(13) Uani 1 1 d . . . .
H44 H 0.366653 0.762301 0.685711 0.036 Uiso 1 1 calc R . . .
C33 C 0.7572(6) 0.8704(4) 0.6555(3) 0.0237(12) Uani 1 1 d . . . .
C10 C 0.6280(6) 0.3389(4) 0.6532(3) 0.0267(13) Uani 1 1 d . . . .
H10 H 0.548354 0.353873 0.625515 0.032 Uiso 1 1 calc R . . .
C7 C 1.0410(6) 0.6547(5) 0.7342(4) 0.0291(13) Uani 1 1 d . . . .
H7 H 1.129929 0.677275 0.768513 0.035 Uiso 1 1 calc R . . .
C8 C 0.9396(5) 0.6785(4) 0.7670(3) 0.0255(13) Uani 1 1 d . . . .
H8 H 0.962654 0.718074 0.823984 0.031 Uiso 1 1 calc R . . .
C22 C 0.6044(6) 0.4355(5) 0.9505(3) 0.0309(14) Uani 1 1 d . . . .
H22 H 0.515896 0.391757 0.922989 0.037 Uiso 1 1 calc R . . .
C11 C 0.6865(6) 0.2655(5) 0.6077(4) 0.0293(13) Uani 1 1 d . . . .
H11 H 0.645578 0.231721 0.549965 0.035 Uiso 1 1 calc R . . .
C9 C 0.6868(5) 0.3903(4) 0.7397(3) 0.0208(11) Uani 1 1 d . . . .
C35 C 0.9642(6) 0.9304(5) 0.6205(4) 0.0368(15) Uani 1 1 d . . . .
H35 H 1.053742 0.973262 0.636764 0.044 Uiso 1 1 calc R . . .
C41 C 0.4089(6) 1.0081(5) 0.5854(3) 0.0312(14) Uani 1 1 d . . . .
H41 H 0.419765 1.070328 0.560798 0.037 Uiso 1 1 calc R . . .
C26 C 0.8071(6) 0.5609(5) 0.9492(4) 0.0363(15) Uani 1 1 d . . . .
H26 H 0.855422 0.603609 0.921213 0.044 Uiso 1 1 calc R . . .
C14 C 0.8048(6) 0.3671(5) 0.7797(4) 0.0340(14) Uani 1 1 d . . . .
H14 H 0.846552 0.402267 0.837130 0.041 Uiso 1 1 calc R . . .
C40 C 0.5203(6) 0.9818(5) 0.6321(3) 0.0285(13) Uani 1 1 d . . . .
H40 H 0.606104 1.026327 0.638348 0.034 Uiso 1 1 calc R . . .
C18 C 0.1786(6) 0.2443(5) 0.7080(3) 0.0289(13) Uani 1 1 d . . . .
H18 H 0.092266 0.194553 0.690988 0.035 Uiso 1 1 calc R . . .
C25 C 0.8670(7) 0.5636(6) 1.0327(4) 0.0469(18) Uani 1 1 d . . . .
H25 H 0.956205 0.605719 1.059673 0.056 Uiso 1 1 calc R . . .
C24 C 0.7954(7) 0.5048(6) 1.0758(4) 0.0437(17) Uani 1 1 d . . . .
H24 H 0.835532 0.508100 1.132067 0.052 Uiso 1 1 calc R . . .
C12 C 0.8041(6) 0.2425(5) 0.6474(4) 0.0371(15) Uani 1 1 d . . . .
H12 H 0.844594 0.195119 0.616596 0.045 Uiso 1 1 calc R . . .
C13 C 0.8623(7) 0.2910(6) 0.7344(4) 0.0466(17) Uani 1 1 d . . . .
H13 H 0.939482 0.272688 0.762468 0.056 Uiso 1 1 calc R . . .
C23 C 0.6629(7) 0.4401(5) 1.0352(4) 0.0411(16) Uani 1 1 d . . . .
H23 H 0.613566 0.400257 1.064180 0.049 Uiso 1 1 calc R . . .
C34 C 0.8939(6) 0.9327(5) 0.6805(4) 0.0301(13) Uani 1 1 d . . . .
H34 H 0.937022 0.975165 0.736541 0.036 Uiso 1 1 calc R . . .
C27 C 0.7340(6) 0.9887(4) 0.8200(3) 0.0293(14) Uani 1 1 d . . . .
C17 C 0.1950(6) 0.3590(5) 0.7062(3) 0.0303(13) Uani 1 1 d . . . .
H17 H 0.120262 0.386648 0.686945 0.036 Uiso 1 1 calc R . . .
C36 C 0.9029(6) 0.8656(5) 0.5372(4) 0.0329(14) Uani 1 1 d . . . .
H36 H 0.951628 0.862910 0.498197 0.040 Uiso 1 1 calc R . . .
C32 C 0.8605(6) 1.0005(5) 0.8744(4) 0.0407(16) Uani 1 1 d . . . .
H32 H 0.906255 0.943107 0.864738 0.049 Uiso 1 1 calc R . . .
C28 C 0.6656(8) 1.0722(5) 0.8379(4) 0.057(2) Uani 1 1 d . . . .
H28 H 0.579725 1.064405 0.802936 0.069 Uiso 1 1 calc R . . .
C31 C 0.9189(8) 1.0993(7) 0.9438(4) 0.057(2) Uani 1 1 d . . . .
H31 H 1.004913 1.108660 0.979151 0.069 Uiso 1 1 calc R . . .
C30 C 0.8500(10) 1.1825(6) 0.9601(4) 0.069(3) Uani 1 1 d . . . .
H30 H 0.888769 1.248029 1.006249 0.083 Uiso 1 1 calc R . . .
C29 C 0.7253(10) 1.1679(6) 0.9082(5) 0.075(3) Uani 1 1 d . . . .
H29 H 0.678134 1.223574 0.919823 0.091 Uiso 1 1 calc R . . .
C45 C 0.7059(14) 0.7491(11) 0.8795(7) 0.029(2) Uani 0.494(5) 1 d . P A 1
O2 O 0.7419(9) 0.7950(7) 0.9519(5) 0.0416(15) Uani 0.494(5) 1 d . P A 1
H H 0.507(7) 0.675(12) 0.786(9) 0.050 Uiso 0.494(5) 1 d DR P A 1
C45A C 0.5098(13) 0.7142(10) 0.8127(7) 0.029(2) Uani 0.506(5) 1 d . P A 2
O2A O 0.4340(9) 0.7405(7) 0.8491(5) 0.0416(15) Uani 0.506(5) 1 d . P A 2
HA H 0.711(14) 0.756(10) 0.851(4) 0.050 Uiso 0.506(5) 1 d DR P A 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'
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
P1 Ru1 H 83(5) . .
P1 Ru1 HA 101(5) . .
P2 Ru1 P1 177.08(5) . .
P2 Ru1 H 96(5) . .
P2 Ru1 HA 81(5) . .
N1 Ru1 P1 88.56(11) . .
N1 Ru1 P2 89.12(11) . .
N1 Ru1 N2 76.46(16) . .
N1 Ru1 H 96(5) . .
N1 Ru1 HA 170(5) . .
N2 Ru1 P1 90.09(11) . .
N2 Ru1 P2 91.09(11) . .
N2 Ru1 H 170(5) . .
N2 Ru1 HA 100(6) . .
C45 Ru1 P1 89.9(4) . .
C45 Ru1 P2 92.3(4) . .
C45 Ru1 N1 176.5(4) . .
C45 Ru1 N2 106.7(5) . .
C45 Ru1 H 81(5) . .
C45A Ru1 P1 92.4(4) . .
C45A Ru1 P2 86.7(4) . .
C45A Ru1 N1 110.1(4) . .
C45A Ru1 N2 173.0(4) . .
C45A Ru1 HA 73(6) . .
C15 P1 Ru1 118.74(17) . .
C15 P1 C21 104.5(2) . .
C15 P1 C9 98.6(2) . .
C21 P1 Ru1 115.29(17) . .
C21 P1 C9 103.3(2) . .
C9 P1 Ru1 114.07(16) . .
C39 P2 Ru1 119.00(18) . .
C39 P2 C33 98.5(2) . .
C39 P2 C27 103.1(2) . .
C33 P2 Ru1 112.56(17) . .
C33 P2 C27 106.2(3) . .
C27 P2 Ru1 115.43(17) . .
C3 N1 Ru1 115.0(3) . .
C3 N1 C1 108.2(4) . 2_666
C1 N1 Ru1 136.8(4) 2_666 .
N1 C3 C2 111.2(5) . .
N1 C3 C4 118.3(4) . .
C2 C3 C4 130.5(5) . .
C3 C2 C1 144.6(5) . .
C2 C2 C3 106.0(6) 2_666 .
C2 C2 C1 109.4(5) 2_666 .
C4 N2 Ru1 115.7(3) . .
C8 N2 Ru1 127.4(4) . .
C8 N2 C4 116.9(5) . .
C37 C38 H38 119.0 . .
C37 C38 C33 122.1(5) . .
C33 C38 H38 119.0 . .
C15 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C19 C20 C15 120.7(5) . .
C20 C15 P1 119.9(4) . .
C16 C15 P1 121.6(4) . .
C16 C15 C20 118.5(5) . .
O1 C1 N1 124.4(4) . 2_666
O1 C1 C2 130.4(5) . .
N1 C1 C2 105.2(4) 2_666 .
N2 C4 C3 114.5(5) . .
N2 C4 C5 122.7(5) . .
C5 C4 C3 122.8(5) . .
C5 C6 H6 120.8 . .
C5 C6 C7 118.4(5) . .
C7 C6 H6 120.8 . .
C44 C39 P2 122.0(4) . .
C44 C39 C40 118.8(5) . .
C40 C39 P2 119.1(4) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C41 C42 C43 119.9(5) . .
C20 C19 H19 120.3 . .
C18 C19 C20 119.3(5) . .
C18 C19 H19 120.3 . .
C38 C37 H37 120.0 . .
C38 C37 C36 120.0(5) . .
C36 C37 H37 120.0 . .
C22 C21 P1 123.5(4) . .
C22 C21 C26 118.9(5) . .
C26 C21 P1 117.6(4) . .
C15 C16 H16 119.5 . .
C15 C16 C17 120.9(5) . .
C17 C16 H16 119.5 . .
C4 C5 H5 120.2 . .
C6 C5 C4 119.5(5) . .
C6 C5 H5 120.2 . .
C42 C43 H43 119.9 . .
C44 C43 C42 120.1(5) . .
C44 C43 H43 119.9 . .
C39 C44 C43 120.4(5) . .
C39 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C38 C33 P2 118.3(4) . .
C38 C33 C34 117.9(5) . .
C34 C33 P2 123.6(4) . .
C11 C10 H10 119.5 . .
C11 C10 C9 121.0(5) . .
C9 C10 H10 119.5 . .
C6 C7 H7 120.5 . .
C8 C7 C6 119.0(5) . .
C8 C7 H7 120.5 . .
N2 C8 C7 123.5(5) . .
N2 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
C21 C22 H22 119.5 . .
C21 C22 C23 120.9(6) . .
C23 C22 H22 119.5 . .
C10 C11 H11 119.8 . .
C12 C11 C10 120.4(5) . .
C12 C11 H11 119.8 . .
C10 C9 P1 118.5(4) . .
C14 C9 P1 122.8(4) . .
C14 C9 C10 118.7(5) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C36 C35 C34 121.2(6) . .
C42 C41 H41 120.2 . .
C40 C41 C42 119.7(5) . .
C40 C41 H41 120.2 . .
C21 C26 H26 119.7 . .
C21 C26 C25 120.5(6) . .
C25 C26 H26 119.7 . .
C9 C14 H14 119.8 . .
C9 C14 C13 120.5(5) . .
C13 C14 H14 119.8 . .
C39 C40 H40 119.5 . .
C41 C40 C39 121.1(5) . .
C41 C40 H40 119.5 . .
C19 C18 H18 119.6 . .
C17 C18 C19 120.8(5) . .
C17 C18 H18 119.6 . .
C26 C25 H25 119.8 . .
C24 C25 C26 120.4(6) . .
C24 C25 H25 119.8 . .
C25 C24 H24 120.0 . .
C25 C24 C23 119.9(6) . .
C23 C24 H24 120.0 . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.2(6) . .
C13 C12 H12 120.4 . .
C14 C13 H13 119.9 . .
C12 C13 C14 120.1(6) . .
C12 C13 H13 119.9 . .
C22 C23 H23 120.3 . .
C24 C23 C22 119.3(6) . .
C24 C23 H23 120.3 . .
C33 C34 H34 120.2 . .
C35 C34 C33 119.5(5) . .
C35 C34 H34 120.2 . .
C32 C27 P2 119.1(5) . .
C28 C27 P2 121.8(5) . .
C28 C27 C32 119.0(6) . .
C16 C17 H17 120.2 . .
C18 C17 C16 119.7(5) . .
C18 C17 H17 120.2 . .
C37 C36 H36 120.4 . .
C35 C36 C37 119.3(6) . .
C35 C36 H36 120.4 . .
C27 C32 H32 120.2 . .
C27 C32 C31 119.7(7) . .
C31 C32 H32 120.2 . .
C27 C28 H28 120.1 . .
C27 C28 C29 119.8(7) . .
C29 C28 H28 120.1 . .
C32 C31 H31 119.8 . .
C30 C31 C32 120.5(7) . .
C30 C31 H31 119.8 . .
C31 C30 H30 120.4 . .
C29 C30 C31 119.2(7) . .
C29 C30 H30 120.4 . .
C28 C29 H29 119.1 . .
C30 C29 C28 121.8(8) . .
C30 C29 H29 119.1 . .
O2 C45 Ru1 176.3(13) . .
O2A C45A Ru1 175.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.3638(14) .
Ru1 P2 2.3554(14) .
Ru1 N1 2.134(4) .
Ru1 N2 2.183(5) .
Ru1 C45 1.844(12) .
Ru1 H 1.51(2) .
Ru1 C45A 1.823(13) .
Ru1 HA 1.50(2) .
P1 C15 1.825(5) .
P1 C21 1.843(5) .
P1 C9 1.845(5) .
P2 C39 1.833(5) .
P2 C33 1.839(6) .
P2 C27 1.844(6) .
O1 C1 1.248(6) .
N1 C3 1.370(7) .
N1 C1 1.422(6) 2_666
C3 C2 1.403(7) .
C3 C4 1.456(7) .
C2 C2 1.394(10) 2_666
C2 C1 1.452(7) .
N2 C4 1.364(6) .
N2 C8 1.349(6) .
C38 H38 0.9300 .
C38 C37 1.375(8) .
C38 C33 1.395(7) .
C20 H20 0.9300 .
C20 C15 1.403(7) .
C20 C19 1.390(8) .
C15 C16 1.378(7) .
C4 C5 1.389(8) .
C6 H6 0.9300 .
C6 C5 1.374(8) .
C6 C7 1.402(8) .
C39 C44 1.386(8) .
C39 C40 1.395(7) .
C42 H42 0.9300 .
C42 C43 1.392(8) .
C42 C41 1.382(8) .
C19 H19 0.9300 .
C19 C18 1.385(8) .
C37 H37 0.9300 .
C37 C36 1.386(8) .
C21 C22 1.378(8) .
C21 C26 1.385(8) .
C16 H16 0.9300 .
C16 C17 1.402(7) .
C5 H5 0.9300 .
C43 H43 0.9300 .
C43 C44 1.386(8) .
C44 H44 0.9300 .
C33 C34 1.409(8) .
C10 H10 0.9300 .
C10 C11 1.389(8) .
C10 C9 1.391(7) .
C7 H7 0.9300 .
C7 C8 1.376(8) .
C8 H8 0.9300 .
C22 H22 0.9300 .
C22 C23 1.398(8) .
C11 H11 0.9300 .
C11 C12 1.372(8) .
C9 C14 1.378(7) .
C35 H35 0.9300 .
C35 C34 1.396(8) .
C35 C36 1.384(8) .
C41 H41 0.9300 .
C41 C40 1.382(8) .
C26 H26 0.9300 .
C26 C25 1.388(8) .
C14 H14 0.9300 .
C14 C13 1.400(8) .
C40 H40 0.9300 .
C18 H18 0.9300 .
C18 C17 1.367(8) .
C25 H25 0.9300 .
C25 C24 1.370(9) .
C24 H24 0.9300 .
C24 C23 1.389(9) .
C12 H12 0.9300 .
C12 C13 1.395(9) .
C13 H13 0.9300 .
C23 H23 0.9300 .
C34 H34 0.9300 .
C27 C32 1.389(8) .
C27 C28 1.379(9) .
C17 H17 0.9300 .
C36 H36 0.9300 .
C32 H32 0.9300 .
C32 C31 1.400(9) .
C28 H28 0.9300 .
C28 C29 1.388(9) .
C31 H31 0.9300 .
C31 C30 1.375(11) .
C30 H30 0.9300 .
C30 C29 1.350(11) .
C29 H29 0.9300 .
C45 O2 1.166(13) .
C45A O2A 1.178(14) .
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
Ru1 P1 C15 C20 165.8(4) . .
Ru1 P1 C15 C16 -10.6(5) . .
Ru1 P1 C21 C22 131.5(4) . .
Ru1 P1 C21 C26 -48.7(5) . .
Ru1 P1 C9 C10 -73.6(4) . .
Ru1 P1 C9 C14 103.9(4) . .
Ru1 P2 C39 C44 13.8(5) . .
Ru1 P2 C39 C40 -165.1(4) . .
Ru1 P2 C33 C38 75.1(4) . .
Ru1 P2 C33 C34 -99.7(4) . .
Ru1 P2 C27 C32 55.7(5) . .
Ru1 P2 C27 C28 -120.3(5) . .
Ru1 N1 C3 C2 -179.2(3) . .
Ru1 N1 C3 C4 0.3(6) . .
Ru1 N2 C4 C3 0.7(5) . .
Ru1 N2 C4 C5 -179.2(4) . .
Ru1 N2 C8 C7 178.7(4) . .
P1 C15 C16 C17 178.0(4) . .
P1 C21 C22 C23 179.0(4) . .
P1 C21 C26 C25 -177.5(5) . .
P1 C9 C14 C13 -179.1(5) . .
P2 C39 C44 C43 -178.5(4) . .
P2 C39 C40 C41 178.9(4) . .
P2 C33 C34 C35 175.0(4) . .
P2 C27 C32 C31 -179.1(5) . .
P2 C27 C28 C29 177.8(6) . .
N1 C3 C2 C2 0.2(7) . 2_666
N1 C3 C2 C1 178.5(7) . .
N1 C3 C4 N2 -0.7(7) . .
N1 C3 C4 C5 179.2(4) . .
C3 C2 C1 O1 1.5(12) . .
C3 C2 C1 N1 -179.7(7) . 2_666
C3 C4 C5 C6 -179.5(5) . .
C2 C3 C4 N2 178.8(5) . .
C2 C3 C4 C5 -1.4(8) . .
C2 C2 C1 O1 179.7(5) 2_666 .
C2 C2 C1 N1 -1.4(7) 2_666 2_666
N2 C4 C5 C6 0.3(8) . .
C38 C37 C36 C35 -0.7(8) . .
C38 C33 C34 C35 0.1(8) . .
C20 C15 C16 C17 1.5(8) . .
C20 C19 C18 C17 1.2(9) . .
C15 P1 C21 C22 -0.7(5) . .
C15 P1 C21 C26 179.0(4) . .
C15 P1 C9 C10 53.2(4) . .
C15 P1 C9 C14 -129.2(5) . .
C15 C20 C19 C18 0.3(8) . .
C15 C16 C17 C18 -0.1(8) . .
C1 N1 C3 C2 0.7(6) 2_666 .
C1 N1 C3 C4 -179.8(4) 2_666 .
C4 C3 C2 C2 -179.2(5) . 2_666
C4 C3 C2 C1 -0.9(11) . .
C4 N2 C8 C7 -0.6(7) . .
C6 C7 C8 N2 0.5(8) . .
C39 P2 C33 C38 -51.2(4) . .
C39 P2 C33 C34 133.9(5) . .
C39 P2 C27 C32 -172.8(5) . .
C39 P2 C27 C28 11.2(6) . .
C42 C43 C44 C39 -0.3(9) . .
C42 C41 C40 C39 -0.5(9) . .
C19 C20 C15 P1 -178.2(4) . .
C19 C20 C15 C16 -1.7(8) . .
C19 C18 C17 C16 -1.3(9) . .
C37 C38 C33 P2 -174.1(4) . .
C37 C38 C33 C34 1.1(8) . .
C21 P1 C15 C20 -64.0(5) . .
C21 P1 C15 C16 119.6(4) . .
C21 P1 C9 C10 160.5(4) . .
C21 P1 C9 C14 -21.9(5) . .
C21 C22 C23 C24 -0.6(9) . .
C21 C26 C25 C24 -2.5(10) . .
C5 C6 C7 C8 0.1(8) . .
C43 C42 C41 C40 0.7(8) . .
C44 C39 C40 C41 0.0(8) . .
C33 P2 C39 C44 135.6(5) . .
C33 P2 C39 C40 -43.4(5) . .
C33 P2 C27 C32 -69.8(5) . .
C33 P2 C27 C28 114.2(6) . .
C33 C38 C37 C36 -0.8(8) . .
C10 C11 C12 C13 1.8(9) . .
C10 C9 C14 C13 -1.5(9) . .
C7 C6 C5 C4 -0.5(8) . .
C8 N2 C4 C3 -179.9(4) . .
C8 N2 C4 C5 0.2(7) . .
C22 C21 C26 C25 2.2(9) . .
C11 C10 C9 P1 177.7(4) . .
C11 C10 C9 C14 0.0(8) . .
C11 C12 C13 C14 -3.3(10) . .
C9 P1 C15 C20 42.2(5) . .
C9 P1 C15 C16 -134.2(4) . .
C9 P1 C21 C22 -103.3(5) . .
C9 P1 C21 C26 76.4(5) . .
C9 C10 C11 C12 -0.1(8) . .
C9 C14 C13 C12 3.2(10) . .
C41 C42 C43 C44 -0.3(9) . .
C26 C21 C22 C23 -0.7(8) . .
C26 C25 C24 C23 1.2(10) . .
C40 C39 C44 C43 0.5(8) . .
C25 C24 C23 C22 0.3(10) . .
C34 C35 C36 C37 1.9(9) . .
C27 P2 C39 C44 -115.5(5) . .
C27 P2 C39 C40 65.6(5) . .
C27 P2 C33 C38 -157.6(4) . .
C27 P2 C33 C34 27.5(5) . .
C27 C32 C31 C30 2.2(10) . .
C27 C28 C29 C30 0.3(13) . .
C36 C35 C34 C33 -1.6(9) . .
C32 C27 C28 C29 1.8(11) . .
C32 C31 C30 C29 -0.1(12) . .
C28 C27 C32 C31 -3.0(10) . .
C31 C30 C29 C28 -1.2(13) . .
