#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:51:41 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714822.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_7714822
loop_
_publ_author_name
'Biswas, Mitrali'
'Dey, Sanchaita'
'Dhara, Suman'
'Panda, Sanjib'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Metal-ligand synergy driven functionalisation of alkylene linked
 bis(aldimine) on a diruthenium(II) platform. Cyclisation versus
 oxygenation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2167
_journal_page_last               2180
_journal_paper_doi               10.1039/d3dt03730d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C89 H78 N4 O2 P4 Ru2, 2(Cl O4)'
_chemical_formula_sum            'C89 H78 Cl2 N4 O10 P4 Ru2'
_chemical_formula_weight         1760.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-18
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.558(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3963(3)
_cell_length_b                   21.3283(5)
_cell_length_c                   27.8750(6)
_cell_measurement_reflns_used    18476
_cell_measurement_temperature    273(30)
_cell_measurement_theta_max      25.9060
_cell_measurement_theta_min      1.7110
_cell_volume                     8555.8(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -17.73 165.87   0.60    8.00   6.61  -9.84 -31.50    --   306
  2  ω   -100.81  15.59   0.60    8.00    --   -9.84 -59.25  20.08  194
  3  ω    -65.46  -0.06   0.60    8.00    --  -19.34  94.56 145.16  109
  4  ω   -100.81  15.59   0.60    8.00    --   -9.84 -59.25 -51.92  194
  5  φ   -150.07  65.33   0.60    8.00  81.02  -9.84  31.50    --   359
  6  ω    -60.89   0.31   0.60    8.00    --  -14.77  94.56 -34.84  102
  7  ω   -100.81  15.59   0.60    8.00    --   -9.84 -59.25  92.08  194
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            203800
_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         1.707
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17466
_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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15054
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0563
_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)+(0.0730P)²+19.9573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11756
_reflns_number_total             15054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03730d2.cif
_cod_data_source_block           '[7](clo4)2'
_cod_depositor_comments
'Adding full bibliography for 7714816--7714822.cif.'
_cod_database_code               7714822
_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   0.978
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 H-Ru2
 1.51 with sigma of 0.02
 HA-Ru1
 1.51 with sigma of 0.02
 Ru2-H
 1.51 with sigma of 0.02
 Ru1-HA
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(Cl1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O6) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C29(H29), C28(H28), C77(H77), C55(H55), C79(H79), C53(H53), C21(H21),
 C2(H2), C43(H43), C10(H10), C74(H74), C3(H3), C71(H71), C37(H37), C4(H4),
 C25(H25), C1(H1), C73(H73), C23(H23), C85(H85), C22(H22), C15(H15), C49(H49),
 C46(H46), C89(H89), C50(H50), C56(H56), C19(H19), C80(H80), C83(H83), C75(H75),
  C38(H38), C67(H67), C12(H12), C76(H76), C45(H45), C65(H65), C47(H47),
 C51(H51), C61(H61), C14(H14), C41(H41), C13(H13), C63(H63), C20(H20), C27(H27),
  C70(H70), C64(H64), C52(H52), C81(H81), C34(H34), C59(H59), C68(H68),
 C35(H35), C33(H33), C82(H82), C31(H31), C26(H26), C57(H57), C58(H58), C86(H86),
  C69(H69), C44(H44), C39(H39), C87(H87), C88(H88), C32(H32), C62(H62), C40(H40)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.79310(3) 0.23751(2) 0.73000(2) 0.03823(12) Uani 1 1 d D . . . .
Ru1 Ru 0.34152(3) 0.25492(2) 0.50318(2) 0.03587(12) Uani 1 1 d D . . . .
P2 P 0.36838(9) 0.14686(6) 0.49687(4) 0.0398(3) Uani 1 1 d . . . . .
P1 P 0.27668(8) 0.35631(6) 0.49761(4) 0.0391(3) Uani 1 1 d . . . . .
P4 P 0.77757(9) 0.13002(6) 0.75177(4) 0.0406(3) Uani 1 1 d . . . . .
P3 P 0.82680(9) 0.34442(6) 0.71884(4) 0.0415(3) Uani 1 1 d . . . . .
Cl2 Cl -0.21611(10) 0.20245(7) 0.47942(6) 0.0635(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38032(14) 0.21398(13) 0.21842(7) 0.0982(7) Uani 1 1 d . U . . .
N1 N 0.4237(3) 0.27218(17) 0.44252(13) 0.0393(9) Uani 1 1 d . . . . .
N2 N 0.4800(3) 0.27263(18) 0.53427(13) 0.0370(8) Uani 1 1 d . . . . .
N3 N 0.7295(3) 0.22187(19) 0.65913(13) 0.0417(9) Uani 1 1 d . . . . .
N4 N 0.9072(3) 0.21234(19) 0.68648(15) 0.0457(10) Uani 1 1 d . . . . .
O1 O 0.2291(3) 0.2353(2) 0.59037(16) 0.0743(12) Uani 1 1 d . . . . .
O2 O 0.6412(3) 0.2810(2) 0.79312(16) 0.0746(12) Uani 1 1 d . . . . .
C6 C 0.5409(3) 0.2864(2) 0.50319(17) 0.0444(11) Uani 1 1 d . . . . .
H6 H 0.602021 0.294630 0.512862 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4204(4) 0.1254(2) 0.44018(17) 0.0454(11) Uani 1 1 d . . . . .
C18 C 0.1521(3) 0.3609(2) 0.51011(16) 0.0433(11) Uani 1 1 d . . . . .
C5 C 0.5134(3) 0.2890(2) 0.45290(17) 0.0424(11) Uani 1 1 d . . . . .
C29 C 0.3314(4) 0.4028(3) 0.58604(18) 0.0519(13) Uani 1 1 d . . . . .
H29 H 0.321248 0.361833 0.596142 0.062 Uiso 1 1 calc R . . . .
C72 C 0.6619(3) 0.0933(2) 0.75300(15) 0.0439(11) Uani 1 1 d . . . . .
C24 C 0.3224(3) 0.4172(2) 0.53772(18) 0.0438(11) Uani 1 1 d . . . . .
C28 C 0.3552(4) 0.4481(3) 0.6194(2) 0.0611(15) Uani 1 1 d . . . . .
H28 H 0.359521 0.437853 0.651826 0.073 Uiso 1 1 calc R . . . .
O8 O -0.1303(3) 0.1733(3) 0.4867(2) 0.1038(17) Uani 1 1 d . . . . .
C84 C 0.8362(4) 0.0784(2) 0.70956(19) 0.0503(12) Uani 1 1 d . . . . .
C66 C 0.9468(3) 0.3608(2) 0.70419(19) 0.0482(12) Uani 1 1 d . . . . .
C42 C 0.4388(4) 0.1117(2) 0.54568(17) 0.0465(12) Uani 1 1 d . . . . .
C36 C 0.2676(4) 0.0947(2) 0.50014(18) 0.0481(12) Uani 1 1 d . . . . .
C77 C 0.5806(4) 0.1291(3) 0.75060(16) 0.0489(12) Uani 1 1 d . . . . .
H77 H 0.583779 0.172321 0.746721 0.059 Uiso 1 1 calc R . . . .
C55 C 0.6575(4) 0.3797(3) 0.6797(2) 0.0566(13) Uani 1 1 d . . . . .
H55 H 0.635880 0.364228 0.708533 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6297(3) 0.2287(2) 0.64546(16) 0.0431(11) Uani 1 1 d . . . . .
H9A H 0.602565 0.259804 0.666251 0.052 Uiso 1 1 calc R . . . .
H9B H 0.598798 0.189128 0.651306 0.052 Uiso 1 1 calc R . . . .
C54 C 0.7526(4) 0.3798(2) 0.67215(18) 0.0500(12) Uani 1 1 d . . . . .
C79 C 0.8143(4) 0.1500(3) 0.84930(18) 0.0550(13) Uani 1 1 d . . . . .
H79 H 0.789345 0.189582 0.843292 0.066 Uiso 1 1 calc R . . . .
C30 C 0.2822(4) 0.3903(2) 0.43778(18) 0.0495(12) Uani 1 1 d . . . . .
C60 C 0.8073(3) 0.3966(3) 0.76983(19) 0.0509(12) Uani 1 1 d . . . . .
C16 C 0.2724(4) 0.2425(2) 0.55738(19) 0.0464(12) Uani 1 1 d . . . . .
O7 O -0.2192(3) 0.2614(2) 0.5027(2) 0.0960(17) Uani 1 1 d . . . . .
C7 C 0.5081(3) 0.2650(2) 0.58498(17) 0.0449(11) Uani 1 1 d . . . . .
H7A H 0.469992 0.232545 0.598877 0.054 Uiso 1 1 calc R . . . .
H7B H 0.495735 0.303772 0.601766 0.054 Uiso 1 1 calc R . . . .
C53 C 0.5135(4) 0.1378(2) 0.4321(2) 0.0540(13) Uani 1 1 d . . . . .
H53 H 0.551995 0.151446 0.457300 0.065 Uiso 1 1 calc R . . . .
C21 C -0.0387(4) 0.3681(4) 0.5246(2) 0.0676(17) Uani 1 1 d . . . . .
H21 H -0.102268 0.370058 0.529653 0.081 Uiso 1 1 calc R . . . .
C2 C 0.4566(5) 0.2816(3) 0.35954(18) 0.0627(16) Uani 1 1 d . . . . .
H2 H 0.436499 0.277566 0.327702 0.075 Uiso 1 1 calc R . . . .
C43 C 0.5226(4) 0.0818(3) 0.5414(2) 0.0690(17) Uani 1 1 d . . . . .
H43 H 0.550078 0.079078 0.511694 0.083 Uiso 1 1 calc R . . . .
C11 C 0.8847(4) 0.1977(3) 0.64037(18) 0.0509(12) Uani 1 1 d . . . . .
C10 C 0.7873(4) 0.2035(3) 0.62715(18) 0.0516(13) Uani 1 1 d . . . . .
H10 H 0.766374 0.194249 0.596098 0.062 Uiso 1 1 calc R . . . .
C8 C 0.6098(3) 0.2478(2) 0.59348(17) 0.0466(12) Uani 1 1 d . . . . .
H8A H 0.648387 0.283421 0.585590 0.056 Uiso 1 1 calc R . . . .
H8B H 0.625784 0.213424 0.572460 0.056 Uiso 1 1 calc R . . . .
C74 C 0.5669(5) -0.0001(3) 0.75953(19) 0.0627(15) Uani 1 1 d . . . . .
H74 H 0.561978 -0.043429 0.761738 0.075 Uiso 1 1 calc R . . . .
O9 O -0.2867(4) 0.1651(3) 0.4982(3) 0.122(2) Uani 1 1 d . . . . .
C3 C 0.5459(5) 0.3010(3) 0.3702(2) 0.0627(15) Uani 1 1 d . . . . .
H3 H 0.585983 0.312012 0.345970 0.075 Uiso 1 1 calc R . . . .
C71 C 1.0092(4) 0.3832(3) 0.7390(2) 0.0639(15) Uani 1 1 d . . . . .
H71 H 0.988237 0.395064 0.768945 0.077 Uiso 1 1 calc R . . . .
C37 C 0.2819(4) 0.0311(3) 0.5057(2) 0.0638(15) Uani 1 1 d . . . . .
H37 H 0.342375 0.015783 0.506662 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5743(4) 0.3036(2) 0.41729(19) 0.0539(13) Uani 1 1 d . . . . .
H4 H 0.634898 0.315370 0.425379 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3421(5) 0.4780(3) 0.5236(2) 0.0668(16) Uani 1 1 d . . . . .
H25 H 0.338357 0.488866 0.491293 0.080 Uiso 1 1 calc R . . . .
C1 C 0.3965(4) 0.2681(2) 0.39612(17) 0.0491(12) Uani 1 1 d . . . . .
H1 H 0.335835 0.256013 0.388385 0.059 Uiso 1 1 calc R . . . .
C73 C 0.6537(4) 0.0284(3) 0.75770(18) 0.0547(13) Uani 1 1 d . . . . .
H73 H 0.707041 0.003817 0.759634 0.066 Uiso 1 1 calc R . . . .
C17 C 0.6974(4) 0.2628(2) 0.76778(19) 0.0495(12) Uani 1 1 d . . . . .
C23 C 0.1123(4) 0.4165(3) 0.5259(2) 0.0573(14) Uani 1 1 d . . . . .
H23 H 0.149191 0.451707 0.531379 0.069 Uiso 1 1 calc R . . . .
C85 C 0.7891(4) 0.0583(3) 0.6685(2) 0.0609(15) Uani 1 1 d . . . . .
H85 H 0.726114 0.067072 0.664688 0.073 Uiso 1 1 calc R . . . .
C78 C 0.8236(4) 0.1078(2) 0.81157(18) 0.0497(12) Uani 1 1 d . . . . .
C22 C 0.0172(4) 0.4193(4) 0.5334(2) 0.0747(19) Uani 1 1 d . . . . .
H22 H -0.008826 0.456346 0.544419 0.090 Uiso 1 1 calc R . . . .
C15 C 0.9969(3) 0.2100(3) 0.7006(2) 0.0584(14) Uani 1 1 d . . . . .
H15 H 1.013098 0.220278 0.732130 0.070 Uiso 1 1 calc R . . . .
C49 C 0.3635(4) 0.1064(3) 0.40198(19) 0.0589(14) Uani 1 1 d . . . . .
H49 H 0.301146 0.097951 0.406938 0.071 Uiso 1 1 calc R . . . .
C46 C 0.4449(5) 0.0891(3) 0.6304(2) 0.0715(18) Uani 1 1 d . . . . .
H46 H 0.417796 0.091480 0.660224 0.086 Uiso 1 1 calc R . . . .
C89 C 0.9304(4) 0.0645(3) 0.7144(2) 0.0673(16) Uani 1 1 d . . . . .
H89 H 0.964151 0.078304 0.741285 0.081 Uiso 1 1 calc R . . . .
C50 C 0.3988(5) 0.0998(3) 0.3564(2) 0.0740(18) Uani 1 1 d . . . . .
H50 H 0.359917 0.087729 0.330874 0.089 Uiso 1 1 calc R . . . .
C56 C 0.5942(5) 0.4019(3) 0.6456(3) 0.0720(18) Uani 1 1 d . . . . .
H56 H 0.531119 0.403236 0.652027 0.086 Uiso 1 1 calc R . . . .
C19 C 0.0943(4) 0.3103(3) 0.5016(2) 0.0618(15) Uani 1 1 d . . . . .
H19 H 0.119321 0.272738 0.491103 0.074 Uiso 1 1 calc R . . . .
C80 C 0.8417(5) 0.1338(3) 0.8953(2) 0.0712(18) Uani 1 1 d . . . . .
H80 H 0.834446 0.162084 0.920368 0.085 Uiso 1 1 calc R . . . .
C83 C 0.8597(5) 0.0496(3) 0.8215(2) 0.0673(16) Uani 1 1 d . . . . .
H83 H 0.865018 0.020443 0.796976 0.081 Uiso 1 1 calc R . . . .
C75 C 0.4902(4) 0.0361(3) 0.75807(19) 0.0636(16) Uani 1 1 d . . . . .
H75 H 0.432136 0.017296 0.759845 0.076 Uiso 1 1 calc R . . . .
C38 C 0.2094(6) -0.0102(3) 0.5099(3) 0.085(2) Uani 1 1 d . . . . .
H38 H 0.220236 -0.052969 0.512991 0.102 Uiso 1 1 calc R . . . .
C67 C 0.9814(4) 0.3440(3) 0.6589(2) 0.0604(15) Uani 1 1 d . . . . .
H67 H 0.940735 0.328634 0.635196 0.073 Uiso 1 1 calc R . . . .
C12 C 0.9507(4) 0.1794(3) 0.6081(2) 0.0666(16) Uani 1 1 d . . . . .
H12 H 0.933691 0.169588 0.576583 0.080 Uiso 1 1 calc R . . . .
C76 C 0.4959(4) 0.0998(3) 0.75403(19) 0.0602(15) Uani 1 1 d . . . . .
H76 H 0.441823 0.123662 0.753595 0.072 Uiso 1 1 calc R . . . .
C45 C 0.5272(5) 0.0589(3) 0.6261(2) 0.0712(17) Uani 1 1 d . . . . .
H45 H 0.556502 0.040889 0.652870 0.085 Uiso 1 1 calc R . . . .
C65 C 0.8182(4) 0.3750(3) 0.8170(2) 0.0672(16) Uani 1 1 d . . . . .
H65 H 0.835531 0.333706 0.822983 0.081 Uiso 1 1 calc R . . . .
C47 C 0.4012(4) 0.1162(3) 0.5912(2) 0.0625(15) Uani 1 1 d . . . . .
H47 H 0.345786 0.137802 0.595026 0.075 Uiso 1 1 calc R . . . .
C51 C 0.4931(6) 0.1112(3) 0.3491(2) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.517368 0.106181 0.318817 0.097 Uiso 1 1 calc R . . . .
C61 C 0.7843(5) 0.4585(3) 0.7621(2) 0.0747(18) Uani 1 1 d . . . . .
H61 H 0.779182 0.473937 0.730893 0.090 Uiso 1 1 calc R . . . .
C14 C 1.0658(4) 0.1928(3) 0.6699(3) 0.0710(18) Uani 1 1 d . . . . .
H14 H 1.127612 0.192444 0.680425 0.085 Uiso 1 1 calc R . . . .
C41 C 0.1775(4) 0.1165(3) 0.4975(3) 0.078(2) Uani 1 1 d . . . . .
H41 H 0.165958 0.158805 0.491878 0.094 Uiso 1 1 calc R . . . .
C13 C 1.0423(4) 0.1761(3) 0.6237(3) 0.079(2) Uani 1 1 d . . . . .
H13 H 1.087828 0.162738 0.602991 0.095 Uiso 1 1 calc R . . . .
C63 C 0.7778(5) 0.4767(4) 0.8471(3) 0.087(2) Uani 1 1 d . . . . .
H63 H 0.767075 0.503316 0.872765 0.105 Uiso 1 1 calc R . . . .
C20 C 0.0008(4) 0.3146(3) 0.5085(2) 0.0719(17) Uani 1 1 d . . . . .
H20 H -0.036681 0.279908 0.501945 0.086 Uiso 1 1 calc R . . . .
C27 C 0.3723(4) 0.5081(3) 0.6050(3) 0.0755(19) Uani 1 1 d . . . . .
H27 H 0.387387 0.538820 0.627601 0.091 Uiso 1 1 calc R . . . .
C70 C 1.1030(4) 0.3880(4) 0.7290(3) 0.089(2) Uani 1 1 d . . . . .
H70 H 1.144855 0.402854 0.752340 0.106 Uiso 1 1 calc R . . . .
C64 C 0.8026(5) 0.4164(4) 0.8553(2) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.809576 0.402086 0.886678 0.105 Uiso 1 1 calc R . . . .
C52 C 0.5495(5) 0.1300(3) 0.3869(2) 0.0697(17) Uani 1 1 d . . . . .
H52 H 0.612172 0.137456 0.382141 0.084 Uiso 1 1 calc R . . . .
C81 C 0.8797(6) 0.0760(3) 0.9042(2) 0.088(2) Uani 1 1 d . . . . .
H81 H 0.899681 0.065354 0.935112 0.106 Uiso 1 1 calc R . . . .
C34 C 0.3737(5) 0.4287(3) 0.3730(3) 0.0775(19) Uani 1 1 d . . . . .
H34 H 0.430830 0.441267 0.361489 0.093 Uiso 1 1 calc R . . . .
C59 C 0.7833(5) 0.4031(3) 0.6283(2) 0.0736(18) Uani 1 1 d . . . . .
H59 H 0.846606 0.405402 0.622652 0.088 Uiso 1 1 calc R . . . .
C68 C 1.0742(5) 0.3500(3) 0.6494(3) 0.078(2) Uani 1 1 d . . . . .
H68 H 1.095657 0.340013 0.619155 0.093 Uiso 1 1 calc R . . . .
C35 C 0.3668(4) 0.4089(2) 0.4196(2) 0.0585(14) Uani 1 1 d . . . . .
H35 H 0.419837 0.407943 0.439429 0.070 Uiso 1 1 calc R . . . .
C33 C 0.2958(7) 0.4298(4) 0.3435(3) 0.091(2) Uani 1 1 d . . . . .
H33 H 0.300697 0.442246 0.311640 0.110 Uiso 1 1 calc R . . . .
C82 C 0.8882(6) 0.0339(3) 0.8679(2) 0.087(2) Uani 1 1 d . . . . .
H82 H 0.913295 -0.005490 0.874149 0.104 Uiso 1 1 calc R . . . .
C31 C 0.2042(5) 0.3933(3) 0.4078(2) 0.0735(18) Uani 1 1 d . . . . .
H31 H 0.146633 0.382047 0.419366 0.088 Uiso 1 1 calc R . . . .
C26 C 0.3674(5) 0.5228(3) 0.5579(3) 0.087(2) Uani 1 1 d . . . . .
H26 H 0.381089 0.563353 0.548170 0.105 Uiso 1 1 calc R . . . .
O10 O -0.2335(6) 0.2101(3) 0.4302(2) 0.140(3) Uani 1 1 d . . . . .
C57 C 0.6257(6) 0.4221(3) 0.6022(3) 0.083(2) Uani 1 1 d . . . . .
H57 H 0.583301 0.435461 0.578570 0.099 Uiso 1 1 calc R . . . .
C58 C 0.7192(6) 0.4227(4) 0.5932(3) 0.093(2) Uani 1 1 d . . . . .
H58 H 0.739637 0.436315 0.563606 0.112 Uiso 1 1 calc R . . . .
C86 C 0.8334(6) 0.0254(4) 0.6331(3) 0.089(2) Uani 1 1 d . . . . .
H86 H 0.801132 0.013156 0.605340 0.107 Uiso 1 1 calc R . . . .
C69 C 1.1341(5) 0.3706(4) 0.6842(3) 0.090(2) Uani 1 1 d . . . . .
H69 H 1.197208 0.373020 0.678084 0.108 Uiso 1 1 calc R . . . .
C44 C 0.5667(5) 0.0552(4) 0.5822(3) 0.088(2) Uani 1 1 d . . . . .
H44 H 0.623432 0.034931 0.579304 0.105 Uiso 1 1 calc R . . . .
C39 C 0.1225(6) 0.0126(4) 0.5095(4) 0.118(3) Uani 1 1 d . . . . .
H39 H 0.073184 -0.014879 0.513620 0.141 Uiso 1 1 calc R . . . .
C87 C 0.9261(6) 0.0110(4) 0.6396(3) 0.104(3) Uani 1 1 d . . . . .
H87 H 0.956006 -0.012176 0.616409 0.125 Uiso 1 1 calc R . . . .
C88 C 0.9743(5) 0.0301(4) 0.6794(3) 0.090(2) Uani 1 1 d . . . . .
H88 H 1.037001 0.020147 0.683205 0.108 Uiso 1 1 calc R . . . .
C32 C 0.2111(6) 0.4129(4) 0.3603(3) 0.099(3) Uani 1 1 d . . . . .
H32 H 0.158413 0.414526 0.340257 0.118 Uiso 1 1 calc R . . . .
C62 C 0.7683(5) 0.4985(4) 0.8013(3) 0.094(2) Uani 1 1 d . . . . .
H62 H 0.751220 0.539949 0.795805 0.112 Uiso 1 1 calc R . . . .
C40 C 0.1040(5) 0.0753(4) 0.5031(4) 0.112(3) Uani 1 1 d . . . . .
H40 H 0.043130 0.089957 0.502496 0.134 Uiso 1 1 calc R . . . .
H H 0.865(4) 0.245(4) 0.770(2) 0.134 Uiso 1 1 d DR . . . .
HA H 0.253(3) 0.251(4) 0.474(3) 0.134 Uiso 1 1 d DR . . . .
O5 O 0.3575(7) 0.2039(5) 0.1731(4) 0.195(4) Uani 1 1 d . U . . .
O4 O 0.3455(8) 0.1616(6) 0.2446(4) 0.242(5) Uani 1 1 d . U . . .
O3 O 0.4661(10) 0.2373(6) 0.2303(5) 0.240(5) Uani 1 1 d . U . . .
O6 O 0.3300(13) 0.2551(8) 0.2430(6) 0.315(8) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P4 Ru2 H 89(3) . . ?
P3 Ru2 P4 170.59(5) . . ?
P3 Ru2 H 81(3) . . ?
N3 Ru2 P4 92.49(11) . . ?
N3 Ru2 P3 96.40(11) . . ?
N3 Ru2 H 161(3) . . ?
N4 Ru2 P4 88.96(11) . . ?
N4 Ru2 P3 90.22(12) . . ?
N4 Ru2 N3 75.99(15) . . ?
N4 Ru2 H 85(3) . . ?
C17 Ru2 P4 93.40(16) . . ?
C17 Ru2 P3 87.25(16) . . ?
C17 Ru2 N3 105.1(2) . . ?
C17 Ru2 N4 177.3(2) . . ?
C17 Ru2 H 93(3) . . ?
P2 Ru1 P1 164.19(5) . . ?
P2 Ru1 HA 92(3) . . ?
P1 Ru1 HA 72(3) . . ?
N1 Ru1 P2 90.81(11) . . ?
N1 Ru1 P1 90.96(11) . . ?
N1 Ru1 N2 76.32(14) . . ?
N1 Ru1 HA 93(3) . . ?
N2 Ru1 P2 92.82(10) . . ?
N2 Ru1 P1 102.87(10) . . ?
N2 Ru1 HA 168(3) . . ?
C16 Ru1 P2 90.78(16) . . ?
C16 Ru1 P1 87.97(16) . . ?
C16 Ru1 N1 177.67(19) . . ?
C16 Ru1 N2 101.90(18) . . ?
C16 Ru1 HA 88(3) . . ?
C48 P2 Ru1 112.54(16) . . ?
C48 P2 C42 108.0(2) . . ?
C48 P2 C36 103.6(2) . . ?
C42 P2 Ru1 115.80(16) . . ?
C36 P2 Ru1 117.45(18) . . ?
C36 P2 C42 97.9(2) . . ?
C18 P1 Ru1 115.02(17) . . ?
C24 P1 Ru1 118.50(16) . . ?
C24 P1 C18 100.5(2) . . ?
C30 P1 Ru1 113.46(17) . . ?
C30 P1 C18 102.7(2) . . ?
C30 P1 C24 104.7(2) . . ?
C72 P4 Ru2 120.31(17) . . ?
C84 P4 Ru2 111.45(17) . . ?
C84 P4 C72 100.9(2) . . ?
C84 P4 C78 105.4(2) . . ?
C78 P4 Ru2 116.42(17) . . ?
C78 P4 C72 100.2(2) . . ?
C66 P3 Ru2 114.60(17) . . ?
C66 P3 C54 107.5(2) . . ?
C66 P3 C60 102.9(2) . . ?
C54 P3 Ru2 112.10(18) . . ?
C54 P3 C60 101.7(2) . . ?
C60 P3 Ru2 116.71(18) . . ?
O8 Cl2 O7 111.6(3) . . ?
O8 Cl2 O9 109.9(4) . . ?
O8 Cl2 O10 109.2(4) . . ?
O9 Cl2 O7 107.6(3) . . ?
O10 Cl2 O7 109.8(4) . . ?
O10 Cl2 O9 108.7(5) . . ?
O5 Cl1 O4 106.3(7) . . ?
O5 Cl1 O3 119.6(7) . . ?
O5 Cl1 O6 118.3(9) . . ?
O3 Cl1 O4 119.2(8) . . ?
O6 Cl1 O4 92.8(8) . . ?
O6 Cl1 O3 97.8(9) . . ?
C5 N1 Ru1 115.0(3) . . ?
C1 N1 Ru1 126.9(4) . . ?
C1 N1 C5 118.1(4) . . ?
C6 N2 Ru1 113.9(3) . . ?
C6 N2 C7 120.0(4) . . ?
C7 N2 Ru1 126.0(3) . . ?
C9 N3 Ru2 126.7(3) . . ?
C10 N3 Ru2 114.0(3) . . ?
C10 N3 C9 119.2(4) . . ?
C11 N4 Ru2 115.4(3) . . ?
C15 N4 Ru2 126.3(4) . . ?
C15 N4 C11 118.3(5) . . ?
N2 C6 H6 120.4 . . ?
N2 C6 C5 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C53 C48 P2 120.9(4) . . ?
C49 C48 P2 119.4(4) . . ?
C49 C48 C53 118.9(5) . . ?
C23 C18 P1 121.1(4) . . ?
C19 C18 P1 120.8(4) . . ?
C19 C18 C23 118.0(5) . . ?
N1 C5 C6 115.4(4) . . ?
N1 C5 C4 121.6(5) . . ?
C4 C5 C6 122.9(5) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C24 121.0(5) . . ?
C77 C72 P4 121.6(4) . . ?
C73 C72 P4 120.1(4) . . ?
C73 C72 C77 118.3(5) . . ?
C29 C24 P1 117.4(4) . . ?
C29 C24 C25 118.0(5) . . ?
C25 C24 P1 124.4(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C85 C84 P4 119.6(4) . . ?
C85 C84 C89 117.9(5) . . ?
C89 C84 P4 122.1(5) . . ?
C71 C66 P3 120.6(4) . . ?
C71 C66 C67 118.3(5) . . ?
C67 C66 P3 120.7(4) . . ?
C43 C42 P2 126.5(4) . . ?
C43 C42 C47 118.3(5) . . ?
C47 C42 P2 115.2(4) . . ?
C37 C36 P2 119.1(4) . . ?
C41 C36 P2 122.5(4) . . ?
C41 C36 C37 118.4(5) . . ?
C72 C77 H77 120.3 . . ?
C76 C77 C72 119.4(5) . . ?
C76 C77 H77 120.3 . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C56 C55 C54 121.9(6) . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
N3 C9 C8 115.2(4) . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C55 C54 P3 116.8(4) . . ?
C55 C54 C59 117.9(5) . . ?
C59 C54 P3 125.2(4) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C78 120.6(5) . . ?
C35 C30 P1 120.5(4) . . ?
C31 C30 P1 121.1(4) . . ?
C31 C30 C35 118.1(5) . . ?
C65 C60 P3 120.9(4) . . ?
C61 C60 P3 120.1(5) . . ?
C61 C60 C65 119.0(5) . . ?
O1 C16 Ru1 179.2(5) . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
N2 C7 C8 114.6(4) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.7(6) . . ?
C52 C53 H53 119.6 . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(6) . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(6) . . ?
C44 C43 H43 120.1 . . ?
N4 C11 C10 115.3(4) . . ?
N4 C11 C12 122.1(5) . . ?
C12 C11 C10 122.5(5) . . ?
N3 C10 C11 119.2(5) . . ?
N3 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 C9 111.6(4) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C75 C74 C73 119.1(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C66 C71 H71 120.1 . . ?
C66 C71 C70 119.9(7) . . ?
C70 C71 H71 120.1 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(6) . . ?
C38 C37 H37 119.0 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.9(5) . . ?
C74 C73 H73 119.5 . . ?
O2 C17 Ru2 175.7(5) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.6(6) . . ?
C86 C85 H85 119.2 . . ?
C79 C78 P4 118.5(4) . . ?
C83 C78 P4 122.9(4) . . ?
C83 C78 C79 118.4(5) . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
N4 C15 H15 118.9 . . ?
N4 C15 C14 122.1(6) . . ?
C14 C15 H15 118.9 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(6) . . ?
C50 C49 H49 119.7 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C84 C89 H89 119.8 . . ?
C88 C89 C84 120.5(7) . . ?
C88 C89 H89 119.8 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.7(6) . . ?
C51 C50 H50 120.2 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.1(6) . . ?
C57 C56 H56 120.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(6) . . ?
C81 C80 H80 120.1 . . ?
C78 C83 H83 119.7 . . ?
C78 C83 C82 120.6(6) . . ?
C82 C83 H83 119.7 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.4(6) . . ?
C76 C75 H75 119.3 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(7) . . ?
C39 C38 H38 120.7 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(6) . . ?
C68 C67 H67 119.5 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 H12 120.7 . . ?
C77 C76 H76 119.6 . . ?
C75 C76 C77 120.8(6) . . ?
C75 C76 H76 119.6 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.5(6) . . ?
C44 C45 H45 120.3 . . ?
C60 C65 H65 120.3 . . ?
C60 C65 C64 119.4(7) . . ?
C64 C65 H65 120.3 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.9(6) . . ?
C46 C47 H47 119.6 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(6) . . ?
C52 C51 H51 120.1 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(7) . . ?
C62 C61 H61 120.0 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 H14 120.3 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.0(6) . . ?
C40 C41 H41 120.0 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C64 C63 H63 119.9 . . ?
C64 C63 C62 120.1(7) . . ?
C62 C63 H63 119.9 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C65 C64 H64 119.5 . . ?
C63 C64 C65 121.0(7) . . ?
C63 C64 H64 119.5 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.3(6) . . ?
C51 C52 H52 119.8 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(6) . . ?
C82 C81 H81 119.9 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.1(7) . . ?
C58 C59 H59 120.0 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(7) . . ?
C69 C68 H68 120.2 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.3(6) . . ?
C34 C35 H35 119.3 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C83 C82 H82 119.9 . . ?
C81 C82 C83 120.3(6) . . ?
C81 C82 H82 119.9 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(6) . . ?
C58 C57 H57 119.6 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.2(7) . . ?
C57 C58 H58 119.9 . . ?
C85 C86 H86 120.5 . . ?
C87 C86 C85 118.9(7) . . ?
C87 C86 H86 120.5 . . ?
C70 C69 H69 119.5 . . ?
C68 C69 C70 121.1(6) . . ?
C68 C69 H69 119.5 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(7) . . ?
C40 C39 H39 119.0 . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 121.0(7) . . ?
C88 C87 H87 119.5 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.1(7) . . ?
C87 C88 H88 120.0 . . ?
C33 C32 C31 119.5(7) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 H62 119.8 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(7) . . ?
C39 C40 H40 120.5 . . ?
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
Ru2 P4 2.3837(13) . ?
Ru2 P3 2.3536(13) . ?
Ru2 N3 2.180(4) . ?
Ru2 N4 2.137(4) . ?
Ru2 C17 1.837(6) . ?
Ru2 H 1.501(15) . ?
Ru1 P2 2.3443(13) . ?
Ru1 P1 2.3588(13) . ?
Ru1 N1 2.122(4) . ?
Ru1 N2 2.185(4) . ?
Ru1 C16 1.851(5) . ?
Ru1 HA 1.501(15) . ?
P2 C48 1.825(5) . ?
P2 C42 1.835(5) . ?
P2 C36 1.833(5) . ?
P1 C18 1.840(5) . ?
P1 C24 1.825(5) . ?
P1 C30 1.823(5) . ?
P4 C72 1.842(5) . ?
P4 C84 1.833(5) . ?
P4 C78 1.839(5) . ?
P3 C66 1.820(5) . ?
P3 C54 1.824(5) . ?
P3 C60 1.833(5) . ?
Cl2 O8 1.392(5) . ?
Cl2 O7 1.417(5) . ?
Cl2 O9 1.404(5) . ?
Cl2 O10 1.397(6) . ?
Cl1 O5 1.315(10) . ?
Cl1 O4 1.433(13) . ?
Cl1 O3 1.364(13) . ?
Cl1 O6 1.339(17) . ?
N1 C5 1.363(6) . ?
N1 C1 1.344(6) . ?
N2 C6 1.284(6) . ?
N2 C7 1.469(6) . ?
N3 C9 1.483(6) . ?
N3 C10 1.296(6) . ?
N4 C11 1.354(7) . ?
N4 C15 1.340(6) . ?
O1 C16 1.135(6) . ?
O2 C17 1.156(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.447(7) . ?
C48 C53 1.390(7) . ?
C48 C49 1.386(7) . ?
C18 C23 1.393(7) . ?
C18 C19 1.378(7) . ?
C5 C4 1.378(7) . ?
C29 H29 0.9300 . ?
C29 C24 1.385(7) . ?
C29 C28 1.379(7) . ?
C72 C77 1.396(7) . ?
C72 C73 1.396(7) . ?
C24 C25 1.386(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.365(9) . ?
C84 C85 1.382(8) . ?
C84 C89 1.391(8) . ?
C66 C71 1.389(8) . ?
C66 C67 1.416(8) . ?
C42 C43 1.372(8) . ?
C42 C47 1.397(7) . ?
C36 C37 1.379(8) . ?
C36 C41 1.379(8) . ?
C77 H77 0.9300 . ?
C77 C76 1.376(7) . ?
C55 H55 0.9300 . ?
C55 C54 1.391(7) . ?
C55 C56 1.383(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.525(6) . ?
C54 C59 1.402(8) . ?
C79 H79 0.9300 . ?
C79 C78 1.394(7) . ?
C79 C80 1.376(7) . ?
C30 C35 1.390(7) . ?
C30 C31 1.383(8) . ?
C60 C65 1.397(8) . ?
C60 C61 1.377(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(7) . ?
C53 H53 0.9300 . ?
C53 C52 1.385(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(9) . ?
C21 C20 1.357(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(9) . ?
C2 C1 1.385(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.407(8) . ?
C11 C10 1.446(7) . ?
C11 C12 1.381(7) . ?
C10 H10 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C74 H74 0.9300 . ?
C74 C73 1.391(8) . ?
C74 C75 1.347(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(8) . ?
C71 H71 0.9300 . ?
C71 C70 1.389(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(8) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.392(9) . ?
C1 H1 0.9300 . ?
C73 H73 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.391(8) . ?
C85 H85 0.9300 . ?
C85 C86 1.381(8) . ?
C78 C83 1.370(8) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.377(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.356(9) . ?
C46 C47 1.373(8) . ?
C89 H89 0.9300 . ?
C89 C88 1.387(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.400(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.373(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.369(9) . ?
C83 H83 0.9300 . ?
C83 C82 1.386(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.366(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.342(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.374(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(9) . ?
C76 H76 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.365(9) . ?
C65 H65 0.9300 . ?
C65 C64 1.408(9) . ?
C47 H47 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.371(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.410(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.368(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.387(9) . ?
C13 H13 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.352(11) . ?
C63 C62 1.362(11) . ?
C20 H20 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.350(10) . ?
C70 H70 0.9300 . ?
C70 C69 1.389(11) . ?
C64 H64 0.9300 . ?
C52 H52 0.9300 . ?
C81 H81 0.9300 . ?
C81 C82 1.360(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(8) . ?
C34 C33 1.374(10) . ?
C59 H59 0.9300 . ?
C59 C58 1.390(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.356(11) . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.367(11) . ?
C82 H82 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.393(9) . ?
C26 H26 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.377(10) . ?
C58 H58 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.376(11) . ?
C69 H69 0.9300 . ?
C44 H44 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.374(12) . ?
C87 H87 0.9300 . ?
C87 C88 1.354(11) . ?
C88 H88 0.9300 . ?
C32 H32 0.9300 . ?
C62 H62 0.9300 . ?
C40 H40 0.9300 . ?
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
Ru2 P4 C72 C77 -12.6(4) . . . . ?
Ru2 P4 C72 C73 169.1(3) . . . . ?
Ru2 P4 C84 C85 -86.8(5) . . . . ?
Ru2 P4 C84 C89 85.5(5) . . . . ?
Ru2 P4 C78 C79 36.8(5) . . . . ?
Ru2 P4 C78 C83 -148.8(5) . . . . ?
Ru2 P3 C66 C71 -101.9(4) . . . . ?
Ru2 P3 C66 C67 70.5(4) . . . . ?
Ru2 P3 C54 C55 61.2(5) . . . . ?
Ru2 P3 C54 C59 -114.4(5) . . . . ?
Ru2 P3 C60 C65 31.1(5) . . . . ?
Ru2 P3 C60 C61 -150.8(4) . . . . ?
Ru2 N3 C9 C8 150.1(3) . . . . ?
Ru2 N3 C10 C11 -2.2(6) . . . . ?
Ru2 N4 C11 C10 2.2(6) . . . . ?
Ru2 N4 C11 C12 -178.8(4) . . . . ?
Ru2 N4 C15 C14 179.6(4) . . . . ?
Ru1 P2 C48 C53 74.7(4) . . . . ?
Ru1 P2 C48 C49 -94.5(4) . . . . ?
Ru1 P2 C42 C43 -119.1(5) . . . . ?
Ru1 P2 C42 C47 61.4(5) . . . . ?
Ru1 P2 C36 C37 -167.8(4) . . . . ?
Ru1 P2 C36 C41 11.9(6) . . . . ?
Ru1 P1 C18 C23 155.6(4) . . . . ?
Ru1 P1 C18 C19 -28.0(5) . . . . ?
Ru1 P1 C24 C29 -48.8(4) . . . . ?
Ru1 P1 C24 C25 136.1(4) . . . . ?
Ru1 P1 C30 C35 -70.4(5) . . . . ?
Ru1 P1 C30 C31 103.9(5) . . . . ?
Ru1 N1 C5 C6 5.8(5) . . . . ?
Ru1 N1 C5 C4 -177.9(4) . . . . ?
Ru1 N1 C1 C2 179.0(4) . . . . ?
Ru1 N2 C6 C5 0.2(6) . . . . ?
Ru1 N2 C7 C8 150.3(3) . . . . ?
P2 C48 C53 C52 -170.6(4) . . . . ?
P2 C48 C49 C50 169.4(5) . . . . ?
P2 C42 C43 C44 -177.8(5) . . . . ?
P2 C42 C47 C46 176.9(5) . . . . ?
P2 C36 C37 C38 177.9(5) . . . . ?
P2 C36 C41 C40 -176.1(6) . . . . ?
P1 C18 C23 C22 177.6(4) . . . . ?
P1 C18 C19 C20 -176.6(5) . . . . ?
P1 C24 C25 C26 173.2(5) . . . . ?
P1 C30 C35 C34 173.4(5) . . . . ?
P1 C30 C31 C32 -172.9(6) . . . . ?
P4 C72 C77 C76 -176.8(4) . . . . ?
P4 C72 C73 C74 178.9(4) . . . . ?
P4 C84 C85 C86 172.5(5) . . . . ?
P4 C84 C89 C88 -174.0(5) . . . . ?
P4 C78 C83 C82 -176.0(5) . . . . ?
P3 C66 C71 C70 171.8(5) . . . . ?
P3 C66 C67 C68 -172.9(4) . . . . ?
P3 C54 C59 C58 172.9(6) . . . . ?
P3 C60 C65 C64 -180.0(5) . . . . ?
P3 C60 C61 C62 179.3(5) . . . . ?
N1 C5 C4 C3 -0.7(8) . . . . ?
N2 C6 C5 N1 -4.1(7) . . . . ?
N2 C6 C5 C4 179.7(5) . . . . ?
N2 C7 C8 C9 -169.3(4) . . . . ?
N3 C9 C8 C7 -169.8(4) . . . . ?
N4 C11 C10 N3 0.1(7) . . . . ?
N4 C11 C12 C13 0.0(9) . . . . ?
N4 C15 C14 C13 -1.5(9) . . . . ?
C6 N2 C7 C8 -24.0(6) . . . . ?
C6 C5 C4 C3 175.3(5) . . . . ?
C48 P2 C42 C43 8.1(6) . . . . ?
C48 P2 C42 C47 -171.4(4) . . . . ?
C48 P2 C36 C37 67.4(5) . . . . ?
C48 P2 C36 C41 -112.9(5) . . . . ?
C48 C53 C52 C51 1.5(9) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C18 P1 C24 C29 77.4(4) . . . . ?
C18 P1 C24 C25 -97.7(5) . . . . ?
C18 P1 C30 C35 164.9(4) . . . . ?
C18 P1 C30 C31 -20.8(6) . . . . ?
C18 C23 C22 C21 -1.1(9) . . . . ?
C18 C19 C20 C21 -1.2(10) . . . . ?
C5 N1 C1 C2 -1.1(7) . . . . ?
C29 C24 C25 C26 -1.8(9) . . . . ?
C29 C28 C27 C26 -1.0(10) . . . . ?
C72 P4 C84 C85 42.1(5) . . . . ?
C72 P4 C84 C89 -145.6(5) . . . . ?
C72 P4 C78 C79 -94.7(5) . . . . ?
C72 P4 C78 C83 79.8(5) . . . . ?
C72 C77 C76 C75 -2.3(8) . . . . ?
C24 P1 C18 C23 27.1(5) . . . . ?
C24 P1 C18 C19 -156.5(4) . . . . ?
C24 P1 C30 C35 60.3(5) . . . . ?
C24 P1 C30 C31 -125.4(5) . . . . ?
C24 C29 C28 C27 -1.5(9) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
C28 C29 C24 P1 -172.5(4) . . . . ?
C28 C29 C24 C25 2.9(8) . . . . ?
C28 C27 C26 C25 2.1(11) . . . . ?
C84 P4 C72 C77 -135.6(4) . . . . ?
C84 P4 C72 C73 46.1(4) . . . . ?
C84 P4 C78 C79 160.9(4) . . . . ?
C84 P4 C78 C83 -24.7(6) . . . . ?
C84 C85 C86 C87 1.8(11) . . . . ?
C84 C89 C88 C87 1.4(11) . . . . ?
C66 P3 C54 C55 -172.0(4) . . . . ?
C66 P3 C54 C59 12.5(6) . . . . ?
C66 P3 C60 C65 -95.3(5) . . . . ?
C66 P3 C60 C61 82.8(5) . . . . ?
C66 C71 C70 C69 0.2(10) . . . . ?
C66 C67 C68 C69 2.0(9) . . . . ?
C42 P2 C48 C53 -54.3(5) . . . . ?
C42 P2 C48 C49 136.5(4) . . . . ?
C42 P2 C36 C37 -43.3(5) . . . . ?
C42 P2 C36 C41 136.4(5) . . . . ?
C42 C43 C44 C45 -0.1(11) . . . . ?
C36 P2 C48 C53 -157.4(4) . . . . ?
C36 P2 C48 C49 33.4(5) . . . . ?
C36 P2 C42 C43 115.2(5) . . . . ?
C36 P2 C42 C47 -64.3(5) . . . . ?
C36 C37 C38 C39 -1.3(11) . . . . ?
C36 C41 C40 C39 -2.4(14) . . . . ?
C77 C72 C73 C74 0.6(7) . . . . ?
C55 C54 C59 C58 -2.7(10) . . . . ?
C55 C56 C57 C58 -2.7(11) . . . . ?
C9 N3 C10 C11 179.2(5) . . . . ?
C54 P3 C66 C71 132.8(4) . . . . ?
C54 P3 C66 C67 -54.9(5) . . . . ?
C54 P3 C60 C65 153.4(5) . . . . ?
C54 P3 C60 C61 -28.4(5) . . . . ?
C54 C55 C56 C57 3.0(9) . . . . ?
C54 C59 C58 C57 3.0(12) . . . . ?
C79 C78 C83 C82 -1.5(10) . . . . ?
C79 C80 C81 C82 -1.7(12) . . . . ?
C30 P1 C18 C23 -80.7(4) . . . . ?
C30 P1 C18 C19 95.7(5) . . . . ?
C30 P1 C24 C29 -176.4(4) . . . . ?
C30 P1 C24 C25 8.5(5) . . . . ?
C30 C31 C32 C33 -0.5(12) . . . . ?
C60 P3 C66 C71 25.9(5) . . . . ?
C60 P3 C66 C67 -161.8(4) . . . . ?
C60 P3 C54 C55 -64.2(5) . . . . ?
C60 P3 C54 C59 120.2(5) . . . . ?
C60 C65 C64 C63 -0.3(11) . . . . ?
C60 C61 C62 C63 1.6(11) . . . . ?
C7 N2 C6 C5 175.2(4) . . . . ?
C53 C48 C49 C50 0.0(8) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C43 C42 C47 C46 -2.7(9) . . . . ?
C11 N4 C15 C14 -0.5(8) . . . . ?
C11 C12 C13 C14 -2.0(10) . . . . ?
C10 N3 C9 C8 -31.5(7) . . . . ?
C10 C11 C12 C13 178.9(6) . . . . ?
C74 C75 C76 C77 1.0(9) . . . . ?
C3 C2 C1 N1 -1.5(8) . . . . ?
C71 C66 C67 C68 -0.4(8) . . . . ?
C71 C70 C69 C68 1.4(11) . . . . ?
C37 C36 C41 C40 3.6(10) . . . . ?
C37 C38 C39 C40 2.6(15) . . . . ?
C1 N1 C5 C6 -174.1(4) . . . . ?
C1 N1 C5 C4 2.2(7) . . . . ?
C1 C2 C3 C4 3.0(9) . . . . ?
C73 C72 C77 C76 1.5(7) . . . . ?
C73 C74 C75 C76 1.1(8) . . . . ?
C23 C18 C19 C20 0.0(9) . . . . ?
C85 C84 C89 C88 -1.5(9) . . . . ?
C85 C86 C87 C88 -1.8(13) . . . . ?
C78 P4 C72 C77 116.4(4) . . . . ?
C78 P4 C72 C73 -61.9(4) . . . . ?
C78 P4 C84 C85 146.0(4) . . . . ?
C78 P4 C84 C89 -41.7(5) . . . . ?
C78 C79 C80 C81 0.9(10) . . . . ?
C78 C83 C82 C81 0.8(12) . . . . ?
C22 C21 C20 C19 1.1(10) . . . . ?
C15 N4 C11 C10 -177.7(5) . . . . ?
C15 N4 C11 C12 1.2(8) . . . . ?
C15 C14 C13 C12 2.7(10) . . . . ?
C49 C48 C53 C52 -1.3(8) . . . . ?
C49 C50 C51 C52 -1.1(10) . . . . ?
C46 C45 C44 C43 -0.6(12) . . . . ?
C89 C84 C85 C86 -0.1(9) . . . . ?
C50 C51 C52 C53 -0.3(10) . . . . ?
C56 C55 C54 P3 -176.2(5) . . . . ?
C56 C55 C54 C59 -0.3(9) . . . . ?
C56 C57 C58 C59 -0.3(12) . . . . ?
C19 C18 C23 C22 1.1(8) . . . . ?
C80 C79 C78 P4 175.4(5) . . . . ?
C80 C79 C78 C83 0.7(9) . . . . ?
C80 C81 C82 C83 0.8(13) . . . . ?
C75 C74 C73 C72 -1.9(8) . . . . ?
C38 C39 C40 C41 -0.8(16) . . . . ?
C67 C66 C71 C70 -0.7(8) . . . . ?
C67 C68 C69 C70 -2.5(11) . . . . ?
C12 C11 C10 N3 -178.9(5) . . . . ?
C45 C46 C47 C42 2.0(10) . . . . ?
C65 C60 C61 C62 -2.5(10) . . . . ?
C47 C42 C43 C44 1.7(9) . . . . ?
C47 C46 C45 C44 -0.3(11) . . . . ?
C61 C60 C65 C64 1.9(9) . . . . ?
C41 C36 C37 C38 -1.8(9) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C64 C63 C62 C61 0.0(12) . . . . ?
C34 C33 C32 C31 -1.1(13) . . . . ?
C35 C30 C31 C32 1.6(10) . . . . ?
C35 C34 C33 C32 1.6(12) . . . . ?
C33 C34 C35 C30 -0.4(10) . . . . ?
C31 C30 C35 C34 -1.1(9) . . . . ?
C86 C87 C88 C89 0.3(13) . . . . ?
C62 C63 C64 C65 -0.7(12) . . . . ?
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 -0.100 -0.237 0.169 222.6 33.3 '2 BENZENE'
2 0.100 0.237 0.831 222.6 33.2 '2 BENZENE'
3 0.100 0.263 0.331 222.6 33.3 '2 BENZENE'
4 -0.100 0.737 0.669 222.6 33.2 '2 BENZENE'
