#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:28:05 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133023.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_7133023
loop_
_publ_author_name
'Arya, Yogita'
'Ansari, Toufik'
'Bera, Sudip Kumar'
'Panda, Sanjib'
'Indra, Arindam'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Superior electrocatalytic hydrogen evolution activity of a triply bridged
 diruthenium(II) complex on a carbon cloth support.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6011
_journal_page_last               6014
_journal_paper_doi               10.1039/d4cc01173b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C58 H49 N4 O2 P2 Ru, Cl O4'
_chemical_formula_sum            'C58 H49 Cl N4 O6 P2 Ru'
_chemical_formula_weight         1096.47
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-02
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-01-03 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.1520(10)
_cell_angle_beta                 101.1340(10)
_cell_angle_gamma                99.6610(10)
_cell_formula_units_Z            4
_cell_length_a                   15.6010(2)
_cell_length_b                   21.1050(3)
_cell_length_c                   22.1703(3)
_cell_measurement_reflns_used    41333
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.8890
_cell_measurement_theta_min      1.7840
_cell_volume                     6502.66(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73   9.47   0.80    2.00   6.61  -9.84 -31.50    --   449
  2  ω    -60.89  -0.09   0.80    2.00    --  -14.77  94.56 -34.84   76
  3  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56 145.16   82
  4  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 -51.92  145
  5  φ    -10.27 348.93   0.80    2.00  81.02  -9.84  31.50    --   449
  6  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56  73.16   82
  7  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56   1.16   82
  8  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25  92.08  145
  9  φ   -340.02  19.18   0.80    2.00  15.81  -9.84 -59.25    --   449
 10  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25-123.92  145
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082958000
_diffrn_orient_matrix_UB_12      -0.0296302000
_diffrn_orient_matrix_UB_13      0.0083062000
_diffrn_orient_matrix_UB_21      0.0093242000
_diffrn_orient_matrix_UB_22      0.0221891000
_diffrn_orient_matrix_UB_23      0.0341147000
_diffrn_orient_matrix_UB_31      -0.0462599000
_diffrn_orient_matrix_UB_32      0.0000316000
_diffrn_orient_matrix_UB_33      -0.0045562000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            303607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.733
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         22925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0758P)²+9.2073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16302
_reflns_number_total             22925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01173b2.cif
_cod_data_source_block           '[2]ClO4'
_cod_depositor_comments
'Adding full bibliography for 7133020--7133023.cif.'
_cod_original_cell_volume        6502.66(16)
_cod_database_code               7133023
_shelx_shelxl_version_number     2018/3
_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_max   0.840
_shelx_estimated_absorpt_t_min   0.817
_reflns_odcompleteness_completeness 79.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C53(H53), C41(H41), C83(H83), C95(H95), C60(H60), C97(H97), C54(H54),
 C57(H57), C39(H39), C101(H101), C10(H10), C98(H98), C47(H47), C99(H99),
 C110(H110), C75(H75), C4(H4), C3(H3), C51(H51), C103(H103), C85(H85), C73(H73),
  C35(H35), C113(H113), C23(H23), C48(H48), C100(H100), C109(H109), C32(H32),
 C112(H112), C27(H27), C42(H42), C79(H79), C74(H74), C91(H91), C43(H43),
 C107(H107), C29(H29), C94(H94), C82(H82), C24(H24), C38(H38), C86(H86),
 C31(H31), C25(H25), C111(H111), C89(H89), C55(H55), C45(H45), C26(H26),
 C50(H50), C56(H56), C80(H80), C93(H93), C33(H33), C49(H49), C104(H104),
 C44(H44), C87(H87), C11(H11), C88(H88), C92(H92), C106(H106), C37(H37),
 C36(H36), C61(H61), C12(H12), C105(H105), C81(H81), C17(H17), C19(H19),
 C30(H30), C18(H18), C62(H62), C67(H67), C69(H69), C68(H68)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C77(H77A,H77B,H77C), C14(H14A,H14B,H14C), C64(H64A,H64B,
 H64C), C21(H21A,H21B,H21C), C71(H71A,H71B,H71C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.601
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 0.65712(2) 0.89729(2) 0.68179(2) 0.03357(9) Uani 1 1 d . . . . .
Ru2 Ru 0.82240(2) 0.19022(2) 0.26953(2) 0.03770(10) Uani 1 1 d . . . . .
P2 P 0.72759(6) 0.94714(5) 0.79768(5) 0.0327(2) Uani 1 1 d . . . . .
P1 P 0.59166(7) 0.83881(5) 0.56594(5) 0.0344(2) Uani 1 1 d . . . . .
P005 P 0.75559(7) 0.13547(5) 0.15358(5) 0.0383(2) Uani 1 1 d . . . . .
P006 P 0.89290(7) 0.23716(5) 0.38525(5) 0.0372(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28884(9) 0.44502(7) 0.30603(7) 0.0659(3) Uani 1 1 d . . . . .
Cl1 Cl 1.12078(8) 1.16722(7) 0.72260(7) 0.0675(3) Uani 1 1 d . . . . .
O1 O 0.59361(17) 0.98113(13) 0.68627(13) 0.0386(6) Uani 1 1 d . . . . .
O7 O 0.76356(18) 0.27643(13) 0.27575(13) 0.0412(6) Uani 1 1 d . . . . .
O2 O 0.5143(2) 0.80127(17) 0.70353(15) 0.0570(8) Uani 1 1 d . . . . .
N1 N 0.7538(2) 0.97458(16) 0.66824(14) 0.0339(7) Uani 1 1 d . . . . .
N5 N 0.9213(2) 0.26476(16) 0.25419(15) 0.0381(7) Uani 1 1 d . . . . .
O8 O 0.6730(2) 0.09774(18) 0.28814(15) 0.0602(8) Uani 1 1 d . . . . .
N3 N 0.5024(2) 1.16026(18) 0.70944(18) 0.0513(9) Uani 1 1 d . . . . .
N2 N 0.6445(2) 1.16059(18) 0.70483(18) 0.0496(9) Uani 1 1 d . . . . .
N7 N 0.6504(3) 0.42964(19) 0.2427(2) 0.0574(10) Uani 1 1 d . . . . .
C1 C 0.6385(3) 1.0359(2) 0.68563(18) 0.0362(8) Uani 1 1 d . . . . .
C28 C 0.4866(3) 0.8602(2) 0.53671(19) 0.0402(9) Uani 1 1 d . . . . .
C72 C 0.8955(3) 0.3230(2) 0.25332(19) 0.0400(9) Uani 1 1 d . . . . .
C40 C 0.7345(3) 0.8862(2) 0.83961(19) 0.0377(9) Uani 1 1 d . . . . .
N6 N 0.7901(3) 0.42571(19) 0.2325(2) 0.0568(10) Uani 1 1 d . . . . .
C114 C 0.8032(3) 0.3243(2) 0.26186(19) 0.0398(9) Uani 1 1 d . . . . .
C6 C 0.8349(3) 0.9691(2) 0.65650(19) 0.0408(9) Uani 1 1 d . . . . .
C96 C 0.7041(3) 0.0416(2) 0.12067(19) 0.0423(9) Uani 1 1 d . . . . .
C59 C 0.6696(3) 0.3752(2) 0.2595(2) 0.0485(10) Uani 1 1 d . . . . .
C90 C 1.0084(3) 0.2899(2) 0.40720(19) 0.0420(9) Uani 1 1 d . . . . .
C46 C 0.8453(3) 0.9980(2) 0.82212(18) 0.0394(9) Uani 1 1 d . . . . .
C84 C 0.9069(3) 0.1742(2) 0.4250(2) 0.0439(10) Uani 1 1 d . . . . .
C2 C 0.7296(3) 1.0350(2) 0.67371(19) 0.0383(9) Uani 1 1 d . . . . .
C00V C 0.7281(3) 0.1316(2) 0.28172(19) 0.0425(10) Uani 1 1 d . . . . .
C52 C 0.6721(3) 1.0086(2) 0.84552(18) 0.0385(9) Uani 1 1 d . . . . .
C8 C 0.6002(3) 1.0947(2) 0.6962(2) 0.0418(9) Uani 1 1 d . . . . .
C78 C 0.8376(3) 0.2957(2) 0.4371(2) 0.0435(10) Uani 1 1 d . . . . .
C76 C 1.0035(3) 0.2585(2) 0.2457(2) 0.0451(10) Uani 1 1 d . . . . .
C34 C 0.6642(3) 0.8558(2) 0.51474(19) 0.0425(9) Uani 1 1 d . . . . .
C5 C 0.8916(3) 1.0239(2) 0.6504(2) 0.0500(11) Uani 1 1 d . . . . .
H5 H 0.948373 1.019201 0.642482 0.060 Uiso 1 1 calc R . . . .
C53 C 0.5787(3) 0.9944(2) 0.8256(2) 0.0451(10) Uani 1 1 d . . . . .
H53 H 0.545240 0.952699 0.788605 0.054 Uiso 1 1 calc R . . . .
C41 C 0.7265(3) 0.8156(2) 0.8035(2) 0.0485(10) Uani 1 1 d . . . . .
H41 H 0.716122 0.798520 0.756395 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5558(3) 0.7433(2) 0.53365(19) 0.0409(9) Uani 1 1 d . . . . .
O10 O 0.3003(3) 0.3832(2) 0.3153(2) 0.1052(14) Uani 1 1 d . . . . .
N4 N 0.6002(3) 1.3151(2) 0.7892(2) 0.0714(12) Uani 1 1 d . . . . .
O3 O 1.0724(3) 1.1234(2) 0.6562(2) 0.0987(14) Uani 1 1 d . . . . .
C83 C 0.7442(3) 0.2832(2) 0.4168(2) 0.0513(11) Uani 1 1 d . . . . .
H83 H 0.710491 0.245521 0.376228 0.062 Uiso 1 1 calc R . . . .
C58 C 0.5686(3) 0.8375(2) 0.69556(18) 0.0418(10) Uani 1 1 d . . . . .
C95 C 1.0230(3) 0.3558(2) 0.4052(2) 0.0502(11) Uani 1 1 d . . . . .
H95 H 0.973299 0.375538 0.398505 0.060 Uiso 1 1 calc R . . . .
C102 C 0.8306(3) 0.1393(2) 0.0993(2) 0.0481(10) Uani 1 1 d . . . . .
C60 C 0.6066(3) 0.3367(2) 0.2782(2) 0.0531(11) Uani 1 1 d . . . . .
H60 H 0.619341 0.299134 0.289606 0.064 Uiso 1 1 calc R . . . .
C97 C 0.7339(3) 0.0008(2) 0.1535(2) 0.0478(10) Uani 1 1 d . . . . .
H97 H 0.777647 0.022036 0.195669 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5105(3) 1.0936(2) 0.6999(2) 0.0454(10) Uani 1 1 d . . . . .
O11 O 0.2501(3) 0.4209(2) 0.2352(2) 0.1024(14) Uani 1 1 d . . . . .
C7 C 0.8657(3) 0.9048(2) 0.6517(2) 0.0536(11) Uani 1 1 d . . . . .
H7A H 0.874605 0.900476 0.694986 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.922789 0.907786 0.639343 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.819936 0.863880 0.617726 0.080 Uiso 1 1 calc GR . . . .
C115 C 0.7573(3) 0.3739(2) 0.2526(2) 0.0465(10) Uani 1 1 d . . . . .
C54 C 0.5340(3) 1.0403(2) 0.8588(2) 0.0569(12) Uani 1 1 d . . . . .
H54 H 0.469921 1.029596 0.845121 0.068 Uiso 1 1 calc R . . . .
C57 C 0.7204(3) 1.0701(2) 0.8998(2) 0.0489(10) Uani 1 1 d . . . . .
H57 H 0.784421 1.080499 0.914309 0.059 Uiso 1 1 calc R . . . .
C39 C 0.6838(3) 0.9209(3) 0.5107(2) 0.0557(12) Uani 1 1 d . . . . .
H39 H 0.654724 0.955069 0.531653 0.067 Uiso 1 1 calc R . . . .
C101 C 0.6396(3) 0.0095(2) 0.0587(2) 0.0484(10) Uani 1 1 d . . . . .
H101 H 0.618787 0.036987 0.035799 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4372(3) 1.0429(2) 0.6952(2) 0.0532(11) Uani 1 1 d . . . . .
H10 H 0.442637 0.997239 0.689924 0.064 Uiso 1 1 calc R . . . .
O12 O 0.2294(3) 0.4757(2) 0.3400(2) 0.0970(14) Uani 1 1 d . . . . .
C98 C 0.6992(3) -0.0717(2) 0.1245(2) 0.0516(11) Uani 1 1 d . . . . .
H98 H 0.719358 -0.099744 0.146990 0.062 Uiso 1 1 calc R . . . .
C47 C 0.9165(3) 0.9703(2) 0.8380(2) 0.0516(11) Uani 1 1 d . . . . .
H47 H 0.905279 0.926305 0.841528 0.062 Uiso 1 1 calc R . . . .
C108 C 0.6595(3) 0.1701(2) 0.12929(19) 0.0432(10) Uani 1 1 d . . . . .
C99 C 0.6363(3) -0.1024(2) 0.0635(2) 0.0553(12) Uani 1 1 d . . . . .
H99 H 0.613336 -0.151682 0.043774 0.066 Uiso 1 1 calc R . . . .
C110 C 0.5119(3) 0.1816(2) 0.1406(2) 0.0550(11) Uani 1 1 d . . . . .
H110 H 0.461016 0.169634 0.155823 0.066 Uiso 1 1 calc R . . . .
C75 C 1.0624(3) 0.3115(3) 0.2384(2) 0.0556(12) Uani 1 1 d . . . . .
H75 H 1.120087 0.306423 0.232814 0.067 Uiso 1 1 calc R . . . .
C4 C 0.8668(3) 1.0838(2) 0.6558(2) 0.0517(11) Uani 1 1 d . . . . .
H4 H 0.905633 1.120749 0.651248 0.062 Uiso 1 1 calc R . . . .
C3 C 0.7837(3) 1.0906(2) 0.6680(2) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.764767 1.132113 0.672192 0.057 Uiso 1 1 calc R . . . .
C51 C 0.8639(3) 1.0630(2) 0.8174(2) 0.0473(10) Uani 1 1 d . . . . .
H51 H 0.815512 1.082587 0.806646 0.057 Uiso 1 1 calc R . . . .
O6 O 1.0635(3) 1.1967(2) 0.7601(3) 0.1156(17) Uani 1 1 d . . . . .
C15 C 0.5880(3) 1.1992(2) 0.7136(2) 0.0529(11) Uani 1 1 d . . . . .
C103 C 0.8546(3) 0.0790(3) 0.0649(2) 0.0569(12) Uani 1 1 d . . . . .
H103 H 0.827082 0.035844 0.065994 0.068 Uiso 1 1 calc R . . . .
C85 C 0.8881(3) 0.1034(2) 0.3869(2) 0.0531(11) Uani 1 1 d . . . . .
H85 H 0.864473 0.086189 0.339820 0.064 Uiso 1 1 calc R . . . .
C73 C 0.9523(3) 0.3769(2) 0.2466(2) 0.0512(11) Uani 1 1 d . . . . .
H73 H 0.933134 0.417490 0.247050 0.061 Uiso 1 1 calc R . . . .
C35 C 0.7092(3) 0.8075(3) 0.4848(2) 0.0584(12) Uani 1 1 d . . . . .
H35 H 0.696847 0.762442 0.486178 0.070 Uiso 1 1 calc R . . . .
C113 C 0.5116(3) 0.2254(2) 0.1068(2) 0.0586(12) Uani 1 1 d . . . . .
H113 H 0.461213 0.244058 0.098858 0.070 Uiso 1 1 calc R . . . .
N8 N 0.6755(4) 0.5003(3) 0.1458(2) 0.0827(14) Uani 1 1 d . . . . .
C23 C 0.5842(3) 0.7067(2) 0.5717(2) 0.0475(10) Uani 1 1 d . . . . .
H23 H 0.624566 0.731280 0.615111 0.057 Uiso 1 1 calc R . . . .
C48 C 1.0042(3) 1.0068(3) 0.8486(3) 0.0659(13) Uani 1 1 d . . . . .
H48 H 1.052905 0.987749 0.860056 0.079 Uiso 1 1 calc R . . . .
C100 C 0.6060(3) -0.0622(2) 0.0306(2) 0.0561(12) Uani 1 1 d . . . . .
H100 H 0.561979 -0.083802 -0.011372 0.067 Uiso 1 1 calc R . . . .
C109 C 0.5847(3) 0.1550(2) 0.1524(2) 0.0497(10) Uani 1 1 d . . . . .
H109 H 0.584281 0.125828 0.176765 0.060 Uiso 1 1 calc R . . . .
C77 C 1.0326(3) 0.1943(2) 0.2412(2) 0.0577(12) Uani 1 1 d . . . . .
H77A H 1.032054 0.186338 0.282148 0.087 Uiso 1 1 calc GR . . . .
H77B H 1.093834 0.199439 0.235611 0.087 Uiso 1 1 calc GR . . . .
H77C H 0.991114 0.154498 0.202810 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.6150(3) 1.2750(3) 0.7313(3) 0.0609(13) Uani 1 1 d . . . . .
C32 C 0.3399(3) 0.8718(3) 0.5507(2) 0.0604(13) Uani 1 1 d . . . . .
H32 H 0.296447 0.869722 0.575135 0.073 Uiso 1 1 calc R . . . .
C112 C 0.6595(3) 0.2143(2) 0.0954(2) 0.0552(12) Uani 1 1 d . . . . .
H112 H 0.709926 0.225914 0.079642 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4998(3) 0.7059(2) 0.4695(2) 0.0552(12) Uani 1 1 d . . . . .
H27 H 0.480988 0.729909 0.442168 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7338(3) 0.7702(2) 0.8362(3) 0.0580(12) Uani 1 1 d . . . . .
H42 H 0.727086 0.722049 0.811436 0.070 Uiso 1 1 calc R . . . .
C79 C 0.8854(3) 0.3512(2) 0.4962(2) 0.0568(12) Uani 1 1 d . . . . .
H79 H 0.949328 0.360619 0.510526 0.068 Uiso 1 1 calc R . . . .
C74 C 1.0369(3) 0.3709(3) 0.2393(2) 0.0605(12) Uani 1 1 d . . . . .
H74 H 1.076840 0.407346 0.234959 0.073 Uiso 1 1 calc R . . . .
C91 C 1.0819(3) 0.2619(2) 0.4171(2) 0.0545(11) Uani 1 1 d . . . . .
H91 H 1.073456 0.216973 0.418918 0.065 Uiso 1 1 calc R . . . .
C43 C 0.7506(4) 0.7952(3) 0.9041(3) 0.0665(14) Uani 1 1 d . . . . .
H43 H 0.756457 0.764304 0.926347 0.080 Uiso 1 1 calc R . . . .
C107 C 0.8710(3) 0.2014(3) 0.0966(2) 0.0626(13) Uani 1 1 d . . . . .
H107 H 0.856229 0.243204 0.120386 0.075 Uiso 1 1 calc R . . . .
C29 C 0.4668(4) 0.8764(3) 0.4810(2) 0.0723(16) Uani 1 1 d . . . . .
H29 H 0.509785 0.878510 0.456240 0.087 Uiso 1 1 calc R . . . .
C94 C 1.1092(4) 0.3932(3) 0.4129(2) 0.0606(13) Uani 1 1 d . . . . .
H94 H 1.118601 0.438572 0.412185 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4196(3) 1.1775(3) 0.7077(3) 0.0595(12) Uani 1 1 d . . . . .
C82 C 0.7000(4) 0.3260(3) 0.4560(3) 0.0643(13) Uani 1 1 d . . . . .
H82 H 0.636167 0.317272 0.442097 0.077 Uiso 1 1 calc R . . . .
C24 C 0.5544(3) 0.6347(2) 0.5472(2) 0.0594(12) Uani 1 1 d . . . . .
H24 H 0.573369 0.610106 0.573858 0.071 Uiso 1 1 calc R . . . .
C38 C 0.7443(4) 0.9367(3) 0.4772(2) 0.0724(15) Uani 1 1 d . . . . .
H38 H 0.754999 0.980834 0.473698 0.087 Uiso 1 1 calc R . . . .
C86 C 0.9038(3) 0.0577(3) 0.4175(3) 0.0634(13) Uani 1 1 d . . . . .
H86 H 0.890292 0.009148 0.391272 0.076 Uiso 1 1 calc R . . . .
C31 C 0.3209(3) 0.8871(3) 0.4960(2) 0.0645(14) Uani 1 1 d . . . . .
H31 H 0.264322 0.895979 0.481776 0.077 Uiso 1 1 calc R . . . .
C25 C 0.4968(4) 0.5986(2) 0.4836(3) 0.0702(15) Uani 1 1 d . . . . .
H25 H 0.475114 0.549304 0.466919 0.084 Uiso 1 1 calc R . . . .
C111 C 0.5862(4) 0.2417(3) 0.0846(2) 0.0628(13) Uani 1 1 d . . . . .
H111 H 0.586922 0.272159 0.061536 0.075 Uiso 1 1 calc R . . . .
C89 C 0.9418(3) 0.1984(3) 0.4936(2) 0.0597(12) Uani 1 1 d . . . . .
H89 H 0.954337 0.246736 0.520239 0.072 Uiso 1 1 calc R . . . .
C55 C 0.5816(3) 1.1012(2) 0.9116(2) 0.0613(13) Uani 1 1 d . . . . .
H55 H 0.550600 1.133116 0.933723 0.074 Uiso 1 1 calc R . . . .
C45 C 0.7502(3) 0.9099(2) 0.9083(2) 0.0543(11) Uani 1 1 d . . . . .
H45 H 0.754976 0.957606 0.933377 0.065 Uiso 1 1 calc R . . . .
C26 C 0.4714(4) 0.6341(3) 0.4452(3) 0.0719(15) Uani 1 1 d . . . . .
H26 H 0.433500 0.609094 0.400983 0.086 Uiso 1 1 calc R . . . .
C50 C 0.9512(3) 1.0990(3) 0.8280(2) 0.0594(12) Uani 1 1 d . . . . .
H50 H 0.962761 1.143339 0.825176 0.071 Uiso 1 1 calc R . . . .
C56 C 0.6746(3) 1.1161(2) 0.9326(2) 0.0585(12) Uani 1 1 d . . . . .
H56 H 0.707387 1.157994 0.969549 0.070 Uiso 1 1 calc R . . . .
O4 O 1.1578(3) 1.1195(3) 0.7471(3) 0.133(2) Uani 1 1 d . . . . .
C80 C 0.8401(4) 0.3934(3) 0.5349(3) 0.0696(14) Uani 1 1 d . . . . .
H80 H 0.873309 0.431159 0.575551 0.083 Uiso 1 1 calc R . . . .
C93 C 1.1810(4) 0.3643(3) 0.4217(2) 0.0675(14) Uani 1 1 d . . . . .
H93 H 1.239889 0.389342 0.425780 0.081 Uiso 1 1 calc R . . . .
C33 C 0.4221(3) 0.8593(3) 0.5710(2) 0.0604(13) Uani 1 1 d . . . . .
H33 H 0.434800 0.849782 0.610165 0.072 Uiso 1 1 calc R . . . .
O9 O 0.3700(3) 0.4936(2) 0.3202(3) 0.134(2) Uani 1 1 d . . . . .
C49 C 1.0221(3) 1.0707(3) 0.8429(3) 0.0665(14) Uani 1 1 d . . . . .
H49 H 1.082336 1.094686 0.849104 0.080 Uiso 1 1 calc R . . . .
C104 C 0.9178(4) 0.0810(3) 0.0290(3) 0.0731(15) Uani 1 1 d . . . . .
H104 H 0.933825 0.039601 0.006034 0.088 Uiso 1 1 calc R . . . .
C65 C 0.7270(4) 0.4579(3) 0.2267(3) 0.0646(13) Uani 1 1 d . . . . .
C44 C 0.7592(4) 0.8648(3) 0.9409(3) 0.0687(15) Uani 1 1 d . . . . .
H44 H 0.771085 0.881641 0.988085 0.082 Uiso 1 1 calc R . . . .
C87 C 0.9387(3) 0.0819(3) 0.4856(3) 0.0659(14) Uani 1 1 d . . . . .
H87 H 0.949172 0.050299 0.506293 0.079 Uiso 1 1 calc R . . . .
C11 C 0.3573(3) 1.0602(3) 0.6983(3) 0.0693(14) Uani 1 1 d . . . . .
H11 H 0.307013 1.027053 0.697309 0.083 Uiso 1 1 calc R . . . .
C63 C 0.5713(4) 0.4497(3) 0.2486(3) 0.0779(16) Uani 1 1 d . . . . .
C88 C 0.9584(4) 0.1522(3) 0.5234(3) 0.0687(14) Uani 1 1 d . . . . .
H88 H 0.983575 0.169260 0.570348 0.082 Uiso 1 1 calc R . . . .
C14 C 0.4100(4) 1.2468(3) 0.7074(3) 0.0725(15) Uani 1 1 d . . . . .
H14A H 0.345782 1.246114 0.696658 0.109 Uiso 1 1 calc GR . . . .
H14B H 0.436664 1.256160 0.673844 0.109 Uiso 1 1 calc GR . . . .
H14C H 0.441127 1.283413 0.751550 0.109 Uiso 1 1 calc GR . . . .
C92 C 1.1681(3) 0.2999(3) 0.4245(3) 0.0678(14) Uani 1 1 d . . . . .
H92 H 1.218322 0.280849 0.431490 0.081 Uiso 1 1 calc R . . . .
C106 C 0.9330(4) 0.2033(3) 0.0594(3) 0.0780(17) Uani 1 1 d . . . . .
H106 H 0.958691 0.245853 0.056314 0.094 Uiso 1 1 calc R . . . .
C20 C 0.6277(4) 1.3845(3) 0.8099(3) 0.0781(16) Uani 1 1 d . . . . .
C37 C 0.7889(4) 0.8889(4) 0.4489(3) 0.0790(17) Uani 1 1 d . . . . .
H37 H 0.831558 0.900101 0.426421 0.095 Uiso 1 1 calc R . . . .
C36 C 0.7723(4) 0.8250(3) 0.4529(3) 0.0753(16) Uani 1 1 d . . . . .
H36 H 0.804235 0.792224 0.433684 0.090 Uiso 1 1 calc R . . . .
C61 C 0.5262(3) 0.3532(3) 0.2800(3) 0.0686(14) Uani 1 1 d . . . . .
H61 H 0.481365 0.325947 0.290827 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3492(4) 1.1270(3) 0.7030(3) 0.0724(15) Uani 1 1 d . . . . .
H12 H 0.292108 1.137204 0.702879 0.087 Uiso 1 1 calc R . . . .
C66 C 0.7393(4) 0.5140(3) 0.2032(3) 0.0729(15) Uani 1 1 d . . . . .
C64 C 0.5579(4) 0.5153(3) 0.2398(4) 0.097(2) Uani 1 1 d . . . . .
H64A H 0.614295 0.552146 0.261959 0.146 Uiso 1 1 calc GR . . . .
H64B H 0.510072 0.530204 0.259723 0.146 Uiso 1 1 calc GR . . . .
H64C H 0.540608 0.506241 0.192158 0.146 Uiso 1 1 calc GR . . . .
C105 C 0.9571(4) 0.1430(4) 0.0269(3) 0.0828(18) Uani 1 1 d . . . . .
H105 H 1.001258 0.144624 0.002995 0.099 Uiso 1 1 calc R . . . .
C81 C 0.7485(4) 0.3809(3) 0.5147(3) 0.0714(15) Uani 1 1 d . . . . .
H81 H 0.718123 0.410007 0.541145 0.086 Uiso 1 1 calc R . . . .
C17 C 0.6583(4) 1.3006(3) 0.6932(3) 0.0724(15) Uani 1 1 d . . . . .
H17 H 0.667667 1.270393 0.653371 0.087 Uiso 1 1 calc R . . . .
C19 C 0.6705(4) 1.4146(3) 0.7745(3) 0.0817(17) Uani 1 1 d . . . . .
H19 H 0.688434 1.464005 0.790176 0.098 Uiso 1 1 calc R . . . .
C30 C 0.3839(4) 0.8896(4) 0.4615(3) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.370769 0.900557 0.423216 0.114 Uiso 1 1 calc R . . . .
C18 C 0.6886(4) 1.3744(3) 0.7159(3) 0.0823(17) Uani 1 1 d . . . . .
H18 H 0.719918 1.395451 0.692104 0.099 Uiso 1 1 calc R . . . .
C70 C 0.6844(6) 0.5514(4) 0.1191(4) 0.094(2) Uani 1 1 d . . . . .
C62 C 0.5098(4) 0.4104(3) 0.2660(3) 0.0853(18) Uani 1 1 d . . . . .
H62 H 0.454161 0.422180 0.268735 0.102 Uiso 1 1 calc R . . . .
C67 C 0.8097(5) 0.5715(3) 0.2324(4) 0.095(2) Uani 1 1 d . . . . .
H67 H 0.853531 0.577592 0.271580 0.114 Uiso 1 1 calc R . . . .
C69 C 0.7525(6) 0.6085(4) 0.1461(4) 0.109(2) Uani 1 1 d . . . . .
H69 H 0.756881 0.640893 0.125149 0.131 Uiso 1 1 calc R . . . .
C21 C 0.6101(6) 1.4263(3) 0.8738(3) 0.112(2) Uani 1 1 d . . . . .
H21A H 0.640840 1.475561 0.887959 0.168 Uiso 1 1 calc GR . . . .
H21B H 0.632950 1.409478 0.908305 0.168 Uiso 1 1 calc GR . . . .
H21C H 0.544957 1.421170 0.867210 0.168 Uiso 1 1 calc GR . . . .
C68 C 0.8177(6) 0.6218(4) 0.2048(5) 0.122(3) Uani 1 1 d . . . . .
H68 H 0.865420 0.663189 0.225105 0.147 Uiso 1 1 calc R . . . .
C71 C 0.6185(7) 0.5337(5) 0.0554(4) 0.145(4) Uani 1 1 d . . . . .
H71A H 0.604908 0.483396 0.029145 0.217 Uiso 1 1 calc GR . . . .
H71B H 0.643552 0.559320 0.030729 0.217 Uiso 1 1 calc GR . . . .
H71C H 0.563027 0.546351 0.063627 0.217 Uiso 1 1 calc GR . . . .
H H 0.721(2) 0.8372(17) 0.6765(16) 0.029(9) Uiso 1 1 d . . . . .
O5 O 1.1937(3) 1.2185(2) 0.7248(2) 0.1004(13) Uiso 1 1 d . . . . .
HA H 0.8848(17) 0.1256(13) 0.2630(13) 0.003(6) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
P2 Ru1 H 87.0(11) . . ?
P1 Ru1 P2 174.90(4) . . ?
P1 Ru1 H 88.1(11) . . ?
O1 Ru1 P2 92.89(7) . . ?
O1 Ru1 P1 92.18(7) . . ?
O1 Ru1 N1 74.76(10) . . ?
O1 Ru1 H 171.8(11) . . ?
N1 Ru1 P2 89.83(8) . . ?
N1 Ru1 P1 92.08(8) . . ?
N1 Ru1 H 97.0(11) . . ?
C58 Ru1 P2 89.45(12) . . ?
C58 Ru1 P1 89.09(12) . . ?
C58 Ru1 O1 99.98(14) . . ?
C58 Ru1 N1 174.64(14) . . ?
C58 Ru1 H 88.2(11) . . ?
P005 Ru2 P006 175.57(4) . . ?
P005 Ru2 HA 89.0(8) . . ?
P006 Ru2 HA 86.7(8) . . ?
O7 Ru2 P005 91.38(7) . . ?
O7 Ru2 P006 93.01(7) . . ?
O7 Ru2 N5 75.01(11) . . ?
O7 Ru2 HA 172.0(8) . . ?
N5 Ru2 P005 90.25(8) . . ?
N5 Ru2 P006 91.46(8) . . ?
N5 Ru2 HA 97.0(8) . . ?
C00V Ru2 P005 88.68(12) . . ?
C00V Ru2 P006 90.05(12) . . ?
C00V Ru2 O7 98.93(14) . . ?
C00V Ru2 N5 173.82(15) . . ?
C00V Ru2 HA 89.1(8) . . ?
C40 P2 Ru1 116.37(13) . . ?
C40 P2 C46 102.84(18) . . ?
C46 P2 Ru1 115.19(12) . . ?
C52 P2 Ru1 113.54(13) . . ?
C52 P2 C40 103.77(17) . . ?
C52 P2 C46 103.52(18) . . ?
C28 P1 Ru1 113.28(13) . . ?
C28 P1 C22 101.63(18) . . ?
C34 P1 Ru1 114.52(13) . . ?
C34 P1 C28 105.74(18) . . ?
C34 P1 C22 103.68(19) . . ?
C22 P1 Ru1 116.54(13) . . ?
C96 P005 Ru2 116.31(14) . . ?
C96 P005 C102 101.02(19) . . ?
C96 P005 C108 102.48(19) . . ?
C102 P005 Ru2 116.71(14) . . ?
C108 P005 Ru2 110.49(13) . . ?
C108 P005 C102 108.52(19) . . ?
C90 P006 Ru2 112.97(13) . . ?
C90 P006 C84 102.61(19) . . ?
C90 P006 C78 103.84(19) . . ?
C84 P006 Ru2 116.86(14) . . ?
C78 P006 Ru2 115.16(14) . . ?
C78 P006 C84 103.78(18) . . ?
O10 Cl2 O11 103.4(3) . . ?
O12 Cl2 O10 112.7(3) . . ?
O12 Cl2 O11 109.5(3) . . ?
O9 Cl2 O10 113.6(3) . . ?
O9 Cl2 O11 105.5(3) . . ?
O9 Cl2 O12 111.4(3) . . ?
O3 Cl1 O6 111.7(3) . . ?
O3 Cl1 O4 102.3(3) . . ?
O3 Cl1 O5 111.3(3) . . ?
O6 Cl1 O4 110.9(3) . . ?
O6 Cl1 O5 112.2(3) . . ?
O5 Cl1 O4 107.9(3) . . ?
C1 O1 Ru1 118.5(2) . . ?
C114 O7 Ru2 118.1(2) . . ?
C6 N1 Ru1 126.8(3) . . ?
C6 N1 C2 117.9(3) . . ?
C2 N1 Ru1 115.3(2) . . ?
C72 N5 Ru2 114.8(2) . . ?
C76 N5 Ru2 126.7(3) . . ?
C76 N5 C72 118.5(3) . . ?
C9 N3 C15 106.4(3) . . ?
C9 N3 C13 122.1(4) . . ?
C13 N3 C15 131.2(4) . . ?
C15 N2 C8 107.5(4) . . ?
C59 N7 C65 106.1(4) . . ?
C63 N7 C59 121.0(4) . . ?
C63 N7 C65 132.6(4) . . ?
O1 C1 C2 116.9(3) . . ?
O1 C1 C8 118.7(3) . . ?
C8 C1 C2 124.4(3) . . ?
C29 C28 P1 124.0(3) . . ?
C33 C28 P1 118.8(3) . . ?
C33 C28 C29 117.1(4) . . ?
N5 C72 C114 114.4(3) . . ?
N5 C72 C73 122.0(4) . . ?
C73 C72 C114 123.6(4) . . ?
C41 C40 P2 121.0(3) . . ?
C45 C40 P2 120.3(3) . . ?
C45 C40 C41 118.6(4) . . ?
C65 N6 C115 106.2(4) . . ?
O7 C114 C72 117.0(3) . . ?
O7 C114 C115 118.9(4) . . ?
C115 C114 C72 124.0(4) . . ?
N1 C6 C5 120.8(4) . . ?
N1 C6 C7 120.1(4) . . ?
C5 C6 C7 119.1(4) . . ?
C97 C96 P005 120.8(3) . . ?
C97 C96 C101 119.3(4) . . ?
C101 C96 P005 119.6(3) . . ?
N7 C59 C60 120.0(4) . . ?
N7 C59 C115 104.9(4) . . ?
C60 C59 C115 135.1(4) . . ?
C95 C90 P006 119.5(3) . . ?
C95 C90 C91 118.8(4) . . ?
C91 C90 P006 121.1(3) . . ?
C47 C46 P2 121.4(3) . . ?
C47 C46 C51 118.7(4) . . ?
C51 C46 P2 119.5(3) . . ?
C85 C84 P006 121.0(3) . . ?
C85 C84 C89 119.1(4) . . ?
C89 C84 P006 119.7(3) . . ?
N1 C2 C1 114.1(3) . . ?
N1 C2 C3 123.3(4) . . ?
C3 C2 C1 122.6(4) . . ?
O8 C00V Ru2 179.2(4) . . ?
C53 C52 P2 118.5(3) . . ?
C53 C52 C57 119.0(4) . . ?
C57 C52 P2 122.5(3) . . ?
N2 C8 C1 125.8(4) . . ?
N2 C8 C9 109.5(3) . . ?
C9 C8 C1 124.7(4) . . ?
C83 C78 P006 118.7(3) . . ?
C79 C78 P006 122.3(3) . . ?
C79 C78 C83 118.9(4) . . ?
N5 C76 C75 121.1(4) . . ?
N5 C76 C77 121.0(4) . . ?
C75 C76 C77 117.8(4) . . ?
C39 C34 P1 120.5(3) . . ?
C35 C34 P1 121.3(3) . . ?
C35 C34 C39 117.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C23 C22 P1 121.5(3) . . ?
C27 C22 P1 119.9(3) . . ?
C27 C22 C23 118.5(4) . . ?
C20 N4 C16 118.1(5) . . ?
C78 C83 H83 120.0 . . ?
C78 C83 C82 120.0(4) . . ?
C82 C83 H83 120.0 . . ?
O2 C58 Ru1 179.4(4) . . ?
C90 C95 H95 119.6 . . ?
C94 C95 C90 120.8(4) . . ?
C94 C95 H95 119.6 . . ?
C103 C102 P005 119.1(3) . . ?
C107 C102 P005 122.0(4) . . ?
C107 C102 C103 118.6(4) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.3(5) . . ?
C61 C60 H60 120.4 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(4) . . ?
C98 C97 H97 120.1 . . ?
N3 C9 C8 105.2(4) . . ?
N3 C9 C10 120.1(4) . . ?
C10 C9 C8 134.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C115 C114 124.8(4) . . ?
N6 C115 C59 110.5(4) . . ?
C59 C115 C114 124.7(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.5(5) . . ?
C38 C39 H39 119.3 . . ?
C96 C101 H101 119.9 . . ?
C100 C101 C96 120.2(4) . . ?
C100 C101 H101 119.9 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.8 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.1(4) . . ?
C99 C98 H98 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C109 C108 P005 116.4(3) . . ?
C112 C108 P005 125.0(4) . . ?
C112 C108 C109 118.3(4) . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.5(4) . . ?
C100 C99 H99 119.8 . . ?
C113 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C109 C110 C113 120.6(5) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0(4) . . ?
C74 C75 H75 120.0 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.1(4) . . ?
C50 C51 H51 119.5 . . ?
N3 C15 C16 126.0(4) . . ?
N2 C15 N3 111.3(4) . . ?
N2 C15 C16 122.4(4) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 121.0(5) . . ?
C104 C103 H103 119.5 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(5) . . ?
C86 C85 H85 120.0 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(4) . . ?
C74 C73 H73 120.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C110 C113 H113 120.7 . . ?
C110 C113 C111 118.7(4) . . ?
C111 C113 H113 120.7 . . ?
C66 N8 C70 115.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(5) . . ?
C49 C48 H48 119.5 . . ?
C101 C100 H100 119.9 . . ?
C99 C100 C101 120.2(4) . . ?
C99 C100 H100 119.9 . . ?
C108 C109 H109 119.4 . . ?
C110 C109 C108 121.2(4) . . ?
C110 C109 H109 119.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N4 C16 C15 115.3(5) . . ?
N4 C16 C17 124.6(5) . . ?
C17 C16 C15 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C108 C112 H112 120.0 . . ?
C111 C112 C108 120.0(5) . . ?
C111 C112 H112 120.0 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(5) . . ?
C80 C79 H79 119.9 . . ?
C75 C74 C73 119.1(4) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C90 C91 H91 120.1 . . ?
C90 C91 C92 119.7(5) . . ?
C92 C91 H91 120.1 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.1(4) . . ?
C44 C43 H43 119.5 . . ?
C102 C107 H107 119.7 . . ?
C102 C107 C106 120.6(5) . . ?
C106 C107 H107 119.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.7(5) . . ?
C93 C94 H94 120.2 . . ?
N3 C13 C14 120.8(4) . . ?
C12 C13 N3 116.3(4) . . ?
C12 C13 C14 122.9(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 C83 120.3(5) . . ?
C81 C82 H82 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.6(5) . . ?
C87 C86 H86 119.7 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.1(4) . . ?
C30 C31 H31 120.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C113 C111 H111 119.4 . . ?
C112 C111 C113 121.1(5) . . ?
C112 C111 H111 119.4 . . ?
C84 C89 H89 119.9 . . ?
C88 C89 C84 120.3(5) . . ?
C88 C89 H89 119.9 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C56 C55 H55 120.0 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.5(5) . . ?
C81 C80 H80 119.8 . . ?
C94 C93 H93 119.8 . . ?
C92 C93 C94 120.3(5) . . ?
C92 C93 H93 119.8 . . ?
C28 C33 C32 122.5(4) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(5) . . ?
C50 C49 H49 120.4 . . ?
C103 C104 H104 120.2 . . ?
C105 C104 C103 119.7(6) . . ?
C105 C104 H104 120.2 . . ?
N7 C65 C66 127.8(5) . . ?
N6 C65 N7 112.3(4) . . ?
N6 C65 C66 119.9(5) . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(5) . . ?
C88 C87 H87 120.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
N7 C63 C64 120.1(5) . . ?
C62 C63 N7 117.7(5) . . ?
C62 C63 C64 122.1(5) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 C89 120.4(5) . . ?
C87 C88 H88 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C93 C92 H92 119.7 . . ?
C107 C106 H106 120.2 . . ?
C105 C106 C107 119.7(6) . . ?
C105 C106 H106 120.2 . . ?
N4 C20 C19 121.2(6) . . ?
N4 C20 C21 116.1(6) . . ?
C19 C20 C21 122.7(5) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(5) . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(5) . . ?
C62 C61 H61 120.1 . . ?
C13 C12 C11 122.6(5) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N8 C66 C65 112.4(5) . . ?
C67 C66 N8 123.7(6) . . ?
C67 C66 C65 123.8(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C104 C105 C106 120.5(5) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 119.9(5) . . ?
C80 C81 H81 120.0 . . ?
C16 C17 H17 121.4 . . ?
C16 C17 C18 117.2(6) . . ?
C18 C17 H17 121.4 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C17 C18 H18 121.4 . . ?
C19 C18 C17 117.3(6) . . ?
C19 C18 H18 121.4 . . ?
N8 C70 C71 114.6(7) . . ?
C69 C70 N8 122.6(7) . . ?
C69 C70 C71 122.4(7) . . ?
C63 C62 C61 122.0(5) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(7) . . ?
C68 C67 H67 120.1 . . ?
C70 C69 H69 119.5 . . ?
C70 C69 C68 121.1(7) . . ?
C68 C69 H69 119.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C67 C68 C69 117.1(8) . . ?
C67 C68 H68 121.4 . . ?
C69 C68 H68 121.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 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 P2 2.3612(10) . ?
Ru1 P1 2.3543(10) . ?
Ru1 O1 2.151(2) . ?
Ru1 N1 2.171(3) . ?
Ru1 C58 1.853(5) . ?
Ru1 H 1.72(3) . ?
Ru2 P005 2.3546(10) . ?
Ru2 P006 2.3594(10) . ?
Ru2 O7 2.147(3) . ?
Ru2 N5 2.174(3) . ?
Ru2 C00V 1.881(5) . ?
Ru2 HA 1.79(3) . ?
P2 C40 1.833(4) . ?
P2 C46 1.836(4) . ?
P2 C52 1.827(4) . ?
P1 C28 1.830(4) . ?
P1 C34 1.827(4) . ?
P1 C22 1.834(4) . ?
P005 C96 1.830(4) . ?
P005 C102 1.845(4) . ?
P005 C108 1.844(4) . ?
P006 C90 1.827(4) . ?
P006 C84 1.848(4) . ?
P006 C78 1.831(4) . ?
Cl2 O10 1.422(5) . ?
Cl2 O11 1.438(4) . ?
Cl2 O12 1.408(4) . ?
Cl2 O9 1.394(4) . ?
Cl1 O3 1.410(4) . ?
Cl1 O6 1.412(4) . ?
Cl1 O4 1.448(5) . ?
Cl1 O5 1.413(5) . ?
O1 C1 1.253(4) . ?
O7 C114 1.255(5) . ?
O2 C58 1.127(5) . ?
N1 C6 1.356(5) . ?
N1 C2 1.362(5) . ?
N5 C72 1.361(5) . ?
N5 C76 1.353(5) . ?
O8 C00V 1.088(5) . ?
N3 C9 1.381(5) . ?
N3 C15 1.415(6) . ?
N3 C13 1.396(6) . ?
N2 C8 1.375(5) . ?
N2 C15 1.294(5) . ?
N7 C59 1.385(5) . ?
N7 C65 1.406(6) . ?
N7 C63 1.385(6) . ?
C1 C2 1.497(5) . ?
C1 C8 1.433(5) . ?
C28 C29 1.385(6) . ?
C28 C33 1.375(6) . ?
C72 C114 1.493(5) . ?
C72 C73 1.390(6) . ?
C40 C41 1.398(6) . ?
C40 C45 1.384(6) . ?
N6 C115 1.374(5) . ?
N6 C65 1.298(6) . ?
C114 C115 1.413(6) . ?
C6 C5 1.396(6) . ?
C6 C7 1.491(6) . ?
C96 C97 1.387(6) . ?
C96 C101 1.399(6) . ?
C59 C60 1.386(6) . ?
C59 C115 1.408(6) . ?
C90 C95 1.390(6) . ?
C90 C91 1.390(6) . ?
C46 C47 1.381(6) . ?
C46 C51 1.396(6) . ?
C84 C85 1.386(6) . ?
C84 C89 1.387(6) . ?
C2 C3 1.386(6) . ?
C52 C53 1.386(6) . ?
C52 C57 1.395(6) . ?
C8 C9 1.415(6) . ?
C78 C83 1.389(6) . ?
C78 C79 1.385(6) . ?
C76 C75 1.400(6) . ?
C76 C77 1.477(6) . ?
C34 C39 1.394(6) . ?
C34 C35 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.357(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C22 C23 1.388(6) . ?
C22 C27 1.387(6) . ?
N4 C16 1.359(7) . ?
N4 C20 1.339(6) . ?
C83 H83 0.9500 . ?
C83 C82 1.396(6) . ?
C95 H95 0.9500 . ?
C95 C94 1.387(6) . ?
C102 C103 1.393(6) . ?
C102 C107 1.382(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.362(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.399(6) . ?
C9 C10 1.389(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.372(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.376(6) . ?
C101 H101 0.9500 . ?
C101 C100 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.372(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C108 C109 1.393(6) . ?
C108 C112 1.385(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.379(7) . ?
C110 H110 0.9500 . ?
C110 C113 1.375(7) . ?
C110 C109 1.369(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(6) . ?
C3 H3 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.376(6) . ?
C15 C16 1.473(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.385(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C113 H113 0.9500 . ?
C113 C111 1.385(7) . ?
N8 C66 1.361(7) . ?
N8 C70 1.398(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(7) . ?
C100 H100 0.9500 . ?
C109 H109 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C16 C17 1.368(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.351(7) . ?
C32 C33 1.374(6) . ?
C112 H112 0.9500 . ?
C112 C111 1.382(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.366(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.395(6) . ?
C74 H74 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.393(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C107 H107 0.9500 . ?
C107 C106 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C94 H94 0.9500 . ?
C94 C93 1.375(7) . ?
C13 C14 1.498(7) . ?
C13 C12 1.356(7) . ?
C82 H82 0.9500 . ?
C82 C81 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.365(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.376(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.361(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(7) . ?
C111 H111 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(6) . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.379(7) . ?
C56 H56 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.362(7) . ?
C93 H93 0.9500 . ?
C93 C92 1.366(7) . ?
C33 H33 0.9500 . ?
C49 H49 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.369(8) . ?
C65 C66 1.449(7) . ?
C44 H44 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(7) . ?
C63 C64 1.504(8) . ?
C63 C62 1.363(8) . ?
C88 H88 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C92 H92 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.384(8) . ?
C20 C19 1.366(8) . ?
C20 C21 1.494(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.367(8) . ?
C36 H36 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.395(8) . ?
C12 H12 0.9500 . ?
C66 C67 1.355(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C105 H105 0.9500 . ?
C81 H81 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.422(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(8) . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C70 C69 1.329(10) . ?
C70 C71 1.462(10) . ?
C62 H62 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.395(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.396(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C68 H68 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C40 C41 20.2(4) . . . . ?
Ru1 P2 C40 C45 -161.6(3) . . . . ?
Ru1 P2 C46 C47 -100.6(3) . . . . ?
Ru1 P2 C46 C51 72.0(3) . . . . ?
Ru1 P2 C52 C53 36.4(4) . . . . ?
Ru1 P2 C52 C57 -141.5(3) . . . . ?
Ru1 P1 C28 C29 133.9(4) . . . . ?
Ru1 P1 C28 C33 -47.1(4) . . . . ?
Ru1 P1 C34 C39 -70.5(4) . . . . ?
Ru1 P1 C34 C35 102.4(4) . . . . ?
Ru1 P1 C22 C23 -14.6(4) . . . . ?
Ru1 P1 C22 C27 166.1(3) . . . . ?
Ru1 O1 C1 C2 7.0(4) . . . . ?
Ru1 O1 C1 C8 -173.0(3) . . . . ?
Ru1 N1 C6 C5 -178.3(3) . . . . ?
Ru1 N1 C6 C7 0.0(5) . . . . ?
Ru1 N1 C2 C1 -2.2(4) . . . . ?
Ru1 N1 C2 C3 178.6(3) . . . . ?
Ru2 P005 C96 C97 -26.1(4) . . . . ?
Ru2 P005 C96 C101 159.7(3) . . . . ?
Ru2 P005 C102 C103 107.7(3) . . . . ?
Ru2 P005 C102 C107 -65.9(4) . . . . ?
Ru2 P005 C108 C109 -66.9(3) . . . . ?
Ru2 P005 C108 C112 107.1(3) . . . . ?
Ru2 P006 C90 C95 73.9(3) . . . . ?
Ru2 P006 C90 C91 -97.3(3) . . . . ?
Ru2 P006 C84 C85 8.6(4) . . . . ?
Ru2 P006 C84 C89 -175.3(3) . . . . ?
Ru2 P006 C78 C83 32.6(4) . . . . ?
Ru2 P006 C78 C79 -148.5(3) . . . . ?
Ru2 O7 C114 C72 -10.0(4) . . . . ?
Ru2 O7 C114 C115 167.4(3) . . . . ?
Ru2 N5 C72 C114 -1.0(4) . . . . ?
Ru2 N5 C72 C73 177.5(3) . . . . ?
Ru2 N5 C76 C75 -177.9(3) . . . . ?
Ru2 N5 C76 C77 4.5(5) . . . . ?
P2 C40 C41 C42 178.6(3) . . . . ?
P2 C40 C45 C44 -177.4(4) . . . . ?
P2 C46 C47 C48 172.5(4) . . . . ?
P2 C46 C51 C50 -172.6(3) . . . . ?
P2 C52 C53 C54 -178.0(3) . . . . ?
P2 C52 C57 C56 177.5(3) . . . . ?
P1 C28 C29 C30 177.8(5) . . . . ?
P1 C28 C33 C32 -177.2(4) . . . . ?
P1 C34 C39 C38 174.4(4) . . . . ?
P1 C34 C35 C36 -172.2(4) . . . . ?
P1 C22 C23 C24 178.2(3) . . . . ?
P1 C22 C27 C26 -179.0(4) . . . . ?
P005 C96 C97 C98 -174.3(3) . . . . ?
P005 C96 C101 C100 174.3(3) . . . . ?
P005 C102 C103 C104 -173.4(4) . . . . ?
P005 C102 C107 C106 174.7(4) . . . . ?
P005 C108 C109 C110 176.2(3) . . . . ?
P005 C108 C112 C111 -174.7(3) . . . . ?
P006 C90 C95 C94 -171.4(3) . . . . ?
P006 C90 C91 C92 170.9(4) . . . . ?
P006 C84 C85 C86 176.4(3) . . . . ?
P006 C84 C89 C88 -175.5(4) . . . . ?
P006 C78 C83 C82 178.6(4) . . . . ?
P006 C78 C79 C80 -178.4(4) . . . . ?
O1 C1 C2 N1 -3.1(5) . . . . ?
O1 C1 C2 C3 176.2(4) . . . . ?
O1 C1 C8 N2 171.8(4) . . . . ?
O1 C1 C8 C9 -7.5(6) . . . . ?
O7 C114 C115 N6 -175.1(4) . . . . ?
O7 C114 C115 C59 1.8(6) . . . . ?
N1 C6 C5 C4 -0.4(6) . . . . ?
N1 C2 C3 C4 0.2(6) . . . . ?
N5 C72 C114 O7 7.2(5) . . . . ?
N5 C72 C114 C115 -170.0(4) . . . . ?
N5 C72 C73 C74 1.3(6) . . . . ?
N5 C76 C75 C74 -0.5(7) . . . . ?
N3 C9 C10 C11 1.8(7) . . . . ?
N3 C15 C16 N4 52.6(7) . . . . ?
N3 C15 C16 C17 -132.4(5) . . . . ?
N3 C13 C12 C11 -1.6(8) . . . . ?
N2 C8 C9 N3 1.4(5) . . . . ?
N2 C8 C9 C10 -179.8(5) . . . . ?
N2 C15 C16 N4 -121.7(5) . . . . ?
N2 C15 C16 C17 53.4(7) . . . . ?
N7 C59 C60 C61 -0.3(7) . . . . ?
N7 C59 C115 N6 0.2(5) . . . . ?
N7 C59 C115 C114 -177.0(4) . . . . ?
N7 C65 C66 N8 -57.6(7) . . . . ?
N7 C65 C66 C67 126.5(7) . . . . ?
N7 C63 C62 C61 2.3(10) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C8 C9 N3 -179.2(4) . . . . ?
C1 C8 C9 C10 -0.3(8) . . . . ?
C28 P1 C34 C39 55.0(4) . . . . ?
C28 P1 C34 C35 -132.2(4) . . . . ?
C28 P1 C22 C23 -138.2(3) . . . . ?
C28 P1 C22 C27 42.5(4) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
C72 N5 C76 C75 2.1(6) . . . . ?
C72 N5 C76 C77 -175.5(4) . . . . ?
C72 C114 C115 N6 2.2(6) . . . . ?
C72 C114 C115 C59 179.0(4) . . . . ?
C72 C73 C74 C75 0.4(7) . . . . ?
C40 P2 C46 C47 27.1(4) . . . . ?
C40 P2 C46 C51 -160.3(3) . . . . ?
C40 P2 C52 C53 -90.9(3) . . . . ?
C40 P2 C52 C57 91.3(4) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C40 C45 C44 C43 -1.2(8) . . . . ?
N6 C65 C66 N8 119.5(6) . . . . ?
N6 C65 C66 C67 -56.4(8) . . . . ?
C114 C72 C73 C74 179.7(4) . . . . ?
C6 N1 C2 C1 179.1(3) . . . . ?
C6 N1 C2 C3 -0.1(5) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C96 P005 C102 C103 -19.5(4) . . . . ?
C96 P005 C102 C107 166.9(4) . . . . ?
C96 P005 C108 C109 57.6(3) . . . . ?
C96 P005 C108 C112 -128.3(4) . . . . ?
C96 C97 C98 C99 0.3(6) . . . . ?
C96 C101 C100 C99 -0.3(7) . . . . ?
C59 N7 C65 N6 -0.1(6) . . . . ?
C59 N7 C65 C66 177.1(5) . . . . ?
C59 N7 C63 C64 170.9(5) . . . . ?
C59 N7 C63 C62 -5.5(8) . . . . ?
C59 C60 C61 C62 -2.8(8) . . . . ?
C90 P006 C84 C85 -115.6(4) . . . . ?
C90 P006 C84 C89 60.5(4) . . . . ?
C90 P006 C78 C83 156.6(3) . . . . ?
C90 P006 C78 C79 -24.4(4) . . . . ?
C90 C95 C94 C93 1.0(7) . . . . ?
C90 C91 C92 C93 -0.3(7) . . . . ?
C46 P2 C40 C41 -106.7(3) . . . . ?
C46 P2 C40 C45 71.5(4) . . . . ?
C46 P2 C52 C53 162.0(3) . . . . ?
C46 P2 C52 C57 -15.9(4) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C46 C51 C50 C49 0.8(7) . . . . ?
C84 P006 C90 C95 -159.4(3) . . . . ?
C84 P006 C90 C91 29.4(4) . . . . ?
C84 P006 C78 C83 -96.4(4) . . . . ?
C84 P006 C78 C79 82.5(4) . . . . ?
C84 C85 C86 C87 -0.6(7) . . . . ?
C84 C89 C88 C87 -1.4(8) . . . . ?
C2 N1 C6 C5 0.2(5) . . . . ?
C2 N1 C6 C7 178.5(3) . . . . ?
C2 C1 C8 N2 -8.2(6) . . . . ?
C2 C1 C8 C9 172.5(4) . . . . ?
C52 P2 C40 C41 145.7(3) . . . . ?
C52 P2 C40 C45 -36.1(4) . . . . ?
C52 P2 C46 C47 134.9(3) . . . . ?
C52 P2 C46 C51 -52.5(4) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C52 C57 C56 C55 0.0(7) . . . . ?
C8 N2 C15 N3 -1.5(5) . . . . ?
C8 N2 C15 C16 173.5(4) . . . . ?
C8 C1 C2 N1 176.9(3) . . . . ?
C8 C1 C2 C3 -3.8(6) . . . . ?
C8 C9 C10 C11 -176.9(5) . . . . ?
C78 P006 C90 C95 -51.5(4) . . . . ?
C78 P006 C90 C91 137.2(3) . . . . ?
C78 P006 C84 C85 136.5(4) . . . . ?
C78 P006 C84 C89 -47.4(4) . . . . ?
C78 C83 C82 C81 0.2(7) . . . . ?
C78 C79 C80 C81 -0.5(8) . . . . ?
C76 N5 C72 C114 178.9(3) . . . . ?
C76 N5 C72 C73 -2.6(6) . . . . ?
C76 C75 C74 C73 -0.8(7) . . . . ?
C34 P1 C28 C29 7.7(5) . . . . ?
C34 P1 C28 C33 -173.3(4) . . . . ?
C34 P1 C22 C23 112.2(4) . . . . ?
C34 P1 C22 C27 -67.1(4) . . . . ?
C34 C39 C38 C37 -2.3(8) . . . . ?
C34 C35 C36 C37 -1.9(8) . . . . ?
C5 C4 C3 C2 -0.4(6) . . . . ?
C53 C52 C57 C56 -0.4(6) . . . . ?
C53 C54 C55 C56 -1.4(8) . . . . ?
C41 C40 C45 C44 0.8(7) . . . . ?
C41 C42 C43 C44 1.0(8) . . . . ?
C22 P1 C28 C29 -100.3(4) . . . . ?
C22 P1 C28 C33 78.7(4) . . . . ?
C22 P1 C34 C39 161.5(3) . . . . ?
C22 P1 C34 C35 -25.7(4) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C22 C27 C26 C25 0.6(8) . . . . ?
N4 C16 C17 C18 -0.8(8) . . . . ?
N4 C20 C19 C18 -0.9(10) . . . . ?
C83 C78 C79 C80 0.5(7) . . . . ?
C83 C82 C81 C80 -0.2(8) . . . . ?
C95 C90 C91 C92 -0.4(6) . . . . ?
C95 C94 C93 C92 -1.7(7) . . . . ?
C102 P005 C96 C97 101.3(4) . . . . ?
C102 P005 C96 C101 -72.9(4) . . . . ?
C102 P005 C108 C109 163.9(3) . . . . ?
C102 P005 C108 C112 -22.0(4) . . . . ?
C102 C103 C104 C105 -0.4(8) . . . . ?
C102 C107 C106 C105 -2.5(8) . . . . ?
C60 C59 C115 N6 -179.5(5) . . . . ?
C60 C59 C115 C114 3.3(8) . . . . ?
C60 C61 C62 C63 1.8(10) . . . . ?
C97 C96 C101 C100 0.0(6) . . . . ?
C97 C98 C99 C100 -0.6(7) . . . . ?
C9 N3 C15 N2 2.4(5) . . . . ?
C9 N3 C15 C16 -172.4(5) . . . . ?
C9 N3 C13 C14 -170.3(4) . . . . ?
C9 N3 C13 C12 6.5(7) . . . . ?
C9 C10 C11 C12 3.0(8) . . . . ?
C7 C6 C5 C4 -178.7(4) . . . . ?
C115 N6 C65 N7 0.3(6) . . . . ?
C115 N6 C65 C66 -177.2(5) . . . . ?
C115 C59 C60 C61 179.4(5) . . . . ?
C54 C55 C56 C57 0.9(8) . . . . ?
C57 C52 C53 C54 -0.1(6) . . . . ?
C39 C34 C35 C36 0.8(7) . . . . ?
C39 C38 C37 C36 1.2(9) . . . . ?
C101 C96 C97 C98 0.0(6) . . . . ?
C10 C11 C12 C13 -3.1(9) . . . . ?
C98 C99 C100 C101 0.6(7) . . . . ?
C47 C46 C51 C50 0.2(6) . . . . ?
C47 C48 C49 C50 1.7(8) . . . . ?
C108 P005 C96 C97 -146.7(3) . . . . ?
C108 P005 C96 C101 39.1(4) . . . . ?
C108 P005 C102 C103 -126.8(4) . . . . ?
C108 P005 C102 C107 59.6(4) . . . . ?
C108 C112 C111 C113 -0.3(7) . . . . ?
C110 C113 C111 C112 0.5(7) . . . . ?
C51 C46 C47 C48 -0.2(6) . . . . ?
C51 C50 C49 C48 -1.7(7) . . . . ?
C15 N3 C9 C8 -2.2(5) . . . . ?
C15 N3 C9 C10 178.8(4) . . . . ?
C15 N3 C13 C14 2.6(8) . . . . ?
C15 N3 C13 C12 179.4(5) . . . . ?
C15 N2 C8 C1 -179.4(4) . . . . ?
C15 N2 C8 C9 0.1(5) . . . . ?
C15 C16 C17 C18 -175.4(5) . . . . ?
C103 C102 C107 C106 1.0(7) . . . . ?
C103 C104 C105 C106 -1.1(8) . . . . ?
C85 C84 C89 C88 0.6(7) . . . . ?
C85 C86 C87 C88 -0.2(7) . . . . ?
C73 C72 C114 O7 -171.3(4) . . . . ?
C73 C72 C114 C115 11.5(6) . . . . ?
C35 C34 C39 C38 1.3(7) . . . . ?
C113 C110 C109 C108 -1.6(7) . . . . ?
N8 C66 C67 C68 2.3(10) . . . . ?
N8 C70 C69 C68 -2.4(12) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C109 C108 C112 C111 -0.8(6) . . . . ?
C109 C110 C113 C111 0.4(7) . . . . ?
C77 C76 C75 C74 177.2(4) . . . . ?
C16 N4 C20 C19 -0.9(8) . . . . ?
C16 N4 C20 C21 -179.8(5) . . . . ?
C16 C17 C18 C19 -1.0(8) . . . . ?
C32 C31 C30 C29 0.4(10) . . . . ?
C112 C108 C109 C110 1.7(6) . . . . ?
C27 C22 C23 C24 -2.6(6) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
C79 C78 C83 C82 -0.4(7) . . . . ?
C79 C80 C81 C82 0.4(9) . . . . ?
C91 C90 C95 C94 0.1(6) . . . . ?
C107 C102 C103 C104 0.4(7) . . . . ?
C107 C106 C105 C104 2.5(9) . . . . ?
C29 C28 C33 C32 1.9(8) . . . . ?
C94 C93 C92 C91 1.4(8) . . . . ?
C13 N3 C9 C8 172.3(4) . . . . ?
C13 N3 C9 C10 -6.8(7) . . . . ?
C13 N3 C15 N2 -171.4(4) . . . . ?
C13 N3 C15 C16 13.9(8) . . . . ?
C24 C25 C26 C27 -2.2(9) . . . . ?
C38 C37 C36 C35 0.9(9) . . . . ?
C86 C87 C88 C89 1.2(8) . . . . ?
C31 C32 C33 C28 -1.5(8) . . . . ?
C89 C84 C85 C86 0.4(7) . . . . ?
C45 C40 C41 C42 0.4(6) . . . . ?
C33 C28 C29 C30 -1.2(8) . . . . ?
C33 C32 C31 C30 0.3(9) . . . . ?
C65 N7 C59 C60 179.7(4) . . . . ?
C65 N7 C59 C115 -0.1(5) . . . . ?
C65 N7 C63 C64 -2.7(10) . . . . ?
C65 N7 C63 C62 -179.1(6) . . . . ?
C65 N6 C115 C114 177.0(4) . . . . ?
C65 N6 C115 C59 -0.3(5) . . . . ?
C65 C66 C67 C68 177.7(6) . . . . ?
C63 N7 C59 C60 4.6(7) . . . . ?
C63 N7 C59 C115 -175.2(4) . . . . ?
C63 N7 C65 N6 174.2(5) . . . . ?
C63 N7 C65 C66 -8.5(10) . . . . ?
C14 C13 C12 C11 175.1(5) . . . . ?
C20 N4 C16 C15 176.6(5) . . . . ?
C20 N4 C16 C17 1.7(8) . . . . ?
C20 C19 C18 C17 1.8(9) . . . . ?
C66 N8 C70 C69 2.6(10) . . . . ?
C66 N8 C70 C71 176.4(6) . . . . ?
C66 C67 C68 C69 -1.9(11) . . . . ?
C64 C63 C62 C61 -174.0(6) . . . . ?
C70 N8 C66 C65 -178.4(5) . . . . ?
C70 N8 C66 C67 -2.5(9) . . . . ?
C70 C69 C68 C67 2.0(13) . . . . ?
C21 C20 C19 C18 178.0(6) . . . . ?
C71 C70 C69 C68 -175.8(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.973 0.500 -0.960 1892.2 475.0 ?
