#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:41:59 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249577.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_7249577
loop_
_publ_author_name
'Coloma, Isabel'
'Herrero, Santiago'
'Cortijo, Miguel'
_publ_section_title
;
 Intrinsically chiral paddlewheel diruthenium complexes
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6739
_journal_page_last               6747
_journal_paper_doi               10.1039/D4CE01040J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C38 H40 Cl N6 O6 Ru2, C3 H6'
_chemical_formula_sum            'C41 H46 Cl N6 O6 Ru2'
_chemical_formula_weight         956.43
_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             2023-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.766(2)
_cell_angle_beta                 109.216(3)
_cell_angle_gamma                112.885(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9823(4)
_cell_length_b                   13.7386(4)
_cell_length_c                   14.3812(4)
_cell_measurement_reflns_used    16502
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.1420
_cell_measurement_theta_min      3.3290
_cell_volume                     2175.45(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  70.00   0.50    0.42    --  105.13-125.00 120.00   72
  2  ω     86.00 111.00   0.50    0.42    --  105.13-125.00 120.00   50
  3  ω     55.00 104.00   0.50    0.42    --  105.13-125.00  60.00   98
  4  ω     59.00  96.00   0.50    0.42    --  105.13 -95.00 -90.00   74
  5  ω     62.00  87.00   0.50    0.42    --  105.13 -95.00-150.00   50
  6  ω     33.00 111.00   0.50    0.42    --  105.13-125.00 -90.00  156
  7  ω     38.00  68.00   0.50    0.42    --  105.13 -95.00  60.00   60
  8  ω     43.00  75.00   0.50    0.42    --  105.13 -61.00 120.00   64
  9  ω     36.00  73.00   0.50    0.42    --  105.13 -61.00  90.00   74
 10  ω     36.00  61.00   0.50    0.42    --  105.13 -61.00 -30.00   50
 11  ω     27.00  52.00   0.50    0.42    --  105.13 -45.00  30.00   50
 12  ω     40.00  65.00   0.50    0.42    --  105.13 -61.00 -90.00   50
 13  ω    -29.00  32.00   0.50    0.22    --   48.48 -48.00-178.00  122
 14  ω     28.00  53.00   0.50    0.42    --  105.13 -48.00-178.00   50
 15  ω     27.00  53.00   0.50    0.42    --  105.13 -45.00 -90.00   52
 16  ω     27.00  54.00   0.50    0.42    --  105.13 -45.00 -30.00   54
 17  ω     28.00  53.00   0.50    0.42    --  105.13 -45.00  60.00   50
 18  ω     53.00  79.00   0.50    0.22    --   48.48  48.00 -30.00   52
 19  ω    109.00 135.00   0.50    0.42    --  105.13  48.00 -30.00   52
 20  ω     90.00 138.00   0.50    0.42    --  105.13  30.00 -90.00   96
 21  ω    129.00 168.00   0.50    0.42    --  105.13  45.00 -90.00   78
 22  ω    110.00 178.00   0.50    0.42    --  105.13  45.00-180.00  136
 23  ω    -23.00  29.00   0.50    0.22    --  -49.98  19.00 120.00  104
 24  ω    -41.00 -15.00   0.50    0.42    --  -87.78  45.00  60.00   52
 25  ω   -102.00 -35.00   0.50    0.42    --  -87.78  77.00 120.00  134
 26  ω    -42.00 -10.00   0.50    0.42    --  -87.78  45.00 150.00   64
 27  ω    -49.00  28.00   0.50    0.22    --  -49.98  48.00 -30.00  154
 28  ω    -44.00 -15.00   0.50    0.42    --  -87.78  45.00  30.00   58
 29  ω    -43.00 -17.00   0.50    0.42    --  -87.78  48.00 -30.00   52
 30  ω    -67.00 -30.00   0.50    0.42    --  -87.78  61.00 -90.00   74
 31  ω    -46.00 -16.00   0.50    0.42    --  -87.78  45.00-180.00   60
 32  ω   -124.00 -25.00   0.50    0.42    --  -95.50 142.00 -91.76  198
 33  ω   -108.00 -48.00   0.50    0.42    --  -95.50 108.00 160.54  120
 34  ω   -145.00 -79.00   0.50    0.42    --  -87.78 -30.00  60.00  132
 35  ω   -159.00 -85.00   0.50    0.42    --  -87.78-125.00 150.00  148
 36  ω   -160.00 -71.00   0.50    0.42    --  -87.78 -48.00-178.00  178
 37  ω   -123.00 -48.00   0.50    0.22    --  -49.98 -48.00-178.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0931085000
_diffrn_orient_matrix_UB_12      0.0338015000
_diffrn_orient_matrix_UB_13      0.0181060000
_diffrn_orient_matrix_UB_21      -0.0229479000
_diffrn_orient_matrix_UB_22      -0.0827293000
_diffrn_orient_matrix_UB_23      0.0668046000
_diffrn_orient_matrix_UB_31      0.1014397000
_diffrn_orient_matrix_UB_32      0.0871599000
_diffrn_orient_matrix_UB_33      0.0935263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.072
_diffrn_reflns_theta_min         3.338
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0352
_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)+(0.0708P)²+2.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8206
_reflns_number_total             8721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01040j2.cif
_cod_data_source_block           ic176c
_cod_depositor_comments
'Adding full bibliography for 7249576--7249579.cif.'
_cod_original_cell_volume        2175.45(12)
_cod_database_code               7249577
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C37H40N6O34Ru2Cl
_chemical_oxdiff_usercomment     'IC176C 150K'
_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   0.659
_shelx_estimated_absorpt_t_min   0.446
_diffrn_oxdiff_digest_frames     0153373d3283418857a8999d28a92af1db03268f633
_diffrn_oxdiff_digest_hkl        011e52d3f4bd9689465f26a677924c1974f37b
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H18A)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(O3B)=1-FVAR(1)
 Sof(H18)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(O3A)=FVAR(1)
 Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=
 Sof(H42C)=Sof(H42D)=Sof(H40C)=Sof(H40D)=Sof(H43C)=Sof(H43D)=Sof(H44C)=
 Sof(H44D)=0.5*(1-FVAR(3))
 Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(H40A)=Sof(H40B)=Sof(H43A)=Sof(H43B)=Sof(H44A)=
 Sof(H44B)=0.5*FVAR(3)
 Fixed Sof: C40(0.5) C43(0.5) C44(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C39A(H39A,H39B), C41A(H41A,H41B), C42A(H42A,H42B), C39B(H39C,H39D), C41B(H41C,
 H41D), C42B(H42C,H42D), C40(H40A,H40B), C40(H40C,H40D), C43(H43A,H43B),
 C43(H43C,H43D), C44(H44A,H44B), C44(H44C,H44D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C18(H18A), C18(H18), C19A(H19A), C21A(H21A), C22A(H22A),
 C19B(H19B), C21B(H21B), C22B(H22B), C25(H25), C26(H26), C28(H28), C29(H29),
 C34(H34), C35(H35), C36(H36)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,
 H23F), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.889
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
C1 C 0.7015(3) 0.7432(3) 0.7022(2) 0.0337(6) Uani 1 1 d . . . . .
H1 H 0.627052 0.747630 0.671254 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6983(3) 0.8029(3) 0.8582(2) 0.0322(6) Uani 1 1 d . . . . .
C3 C 0.7495(3) 0.9077(3) 0.9133(2) 0.0371(7) Uani 1 1 d . . . . .
H3 H 0.820574 0.960537 0.909229 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6984(3) 0.9370(3) 0.9748(2) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.734229 1.009449 1.012215 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5956(3) 0.8605(3) 0.9813(2) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.5403(3) 0.7554(3) 0.9232(2) 0.0375(7) Uani 1 1 d . . . . .
H6 H 0.467592 0.703486 0.925519 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5918(3) 0.7268(3) 0.8618(2) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.554189 0.655056 0.822183 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6024(4) 0.9812(3) 1.1137(3) 0.0508(9) Uani 1 1 d . . . . .
H8A H 0.607268 1.039596 1.077174 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.684401 0.991895 1.155298 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.558199 0.982147 1.157125 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.6898(3) 0.6902(3) 0.5374(2) 0.0377(7) Uani 1 1 d . . . . .
C10 C 0.6374(5) 0.5853(3) 0.4790(3) 0.0610(11) Uani 1 1 d . . . . .
H10 H 0.638217 0.527040 0.510866 0.073 Uiso 1 1 calc R . . . .
C11 C 0.5842(6) 0.5659(4) 0.3750(3) 0.0794(16) Uani 1 1 d . . . . .
H11 H 0.549526 0.494557 0.335395 0.095 Uiso 1 1 calc R . . . .
C12 C 0.5814(5) 0.6502(4) 0.3285(3) 0.0625(11) Uani 1 1 d . . . . .
C13 C 0.6319(4) 0.7534(4) 0.3848(3) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.629829 0.811390 0.352896 0.065 Uiso 1 1 calc R . . . .
C14 C 0.6866(3) 0.7722(3) 0.4900(3) 0.0464(8) Uani 1 1 d . . . . .
H14 H 0.722262 0.843881 0.529232 0.056 Uiso 1 1 calc R . . . .
C15 C 0.5202(7) 0.7021(6) 0.1713(4) 0.102(2) Uani 1 1 d . . . . .
H15A H 0.472659 0.669477 0.099199 0.152 Uiso 1 1 calc GR . . . .
H15B H 0.603075 0.751995 0.181286 0.152 Uiso 1 1 calc GR . . . .
H15C H 0.482979 0.742057 0.196537 0.152 Uiso 1 1 calc GR . . . .
C16 C 0.8103(3) 0.5299(3) 0.8090(3) 0.0377(7) Uani 1 1 d . . . . .
H16 H 0.774509 0.457338 0.815782 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8277(4) 0.5846(3) 0.9741(3) 0.0439(8) Uani 1 1 d . . . . .
C18 C 0.9215(5) 0.5845(5) 1.0524(4) 0.094(2) Uani 1 1 d . . . . .
H18A H 0.995822 0.590799 1.049358 0.113 Uiso 0.520(12) 1 calc R . P A 2
H18 H 0.994959 0.612591 1.041489 0.113 Uiso 0.480(12) 1 calc R . P A 1
C19A C 0.9362(11) 0.5555(11) 1.1385(9) 0.059(3) Uani 0.480(12) 1 d . . P A 1
H19A H 0.999057 0.537453 1.175918 0.071 Uiso 0.480(12) 1 calc R . P A 1
C20A C 0.8436(16) 0.5558(9) 1.1654(9) 0.040(3) Uani 0.480(12) 1 d . . P A 1
C21A C 0.7492(13) 0.5689(10) 1.0976(9) 0.048(2) Uani 0.480(12) 1 d . . P A 1
H21A H 0.683957 0.566025 1.115340 0.057 Uiso 0.480(12) 1 calc R . P A 1
C22A C 0.7486(12) 0.5865(12) 1.0023(9) 0.049(3) Uani 0.480(12) 1 d . . P A 1
H22A H 0.685396 0.600272 0.958417 0.059 Uiso 0.480(12) 1 calc R . P A 1
C23A C 0.7713(11) 0.5531(9) 1.2960(9) 0.062(3) Uani 0.480(12) 1 d . . P A 1
H23A H 0.688974 0.501031 1.251292 0.092 Uiso 0.480(12) 1 calc GR . P A 1
H23B H 0.778885 0.626936 1.296836 0.092 Uiso 0.480(12) 1 calc GR . P A 1
H23C H 0.787781 0.540387 1.364573 0.092 Uiso 0.480(12) 1 calc GR . P A 1
O3A O 0.8545(6) 0.5400(6) 1.2610(5) 0.057(2) Uani 0.480(12) 1 d . . P A 1
C19B C 0.8898(15) 0.5724(9) 1.1475(7) 0.048(3) Uani 0.520(12) 1 d . . P A 2
H19B H 0.953999 0.586974 1.210335 0.057 Uiso 0.520(12) 1 calc R . P A 2
C20B C 0.7756(16) 0.5421(8) 1.1471(9) 0.048(2) Uani 0.520(12) 1 d . . P A 2
C21B C 0.6787(12) 0.5258(10) 1.0604(9) 0.058(3) Uani 0.520(12) 1 d . . P A 2
H21B H 0.599214 0.500427 1.059940 0.069 Uiso 0.520(12) 1 calc R . P A 2
C22B C 0.6996(11) 0.5471(10) 0.9740(9) 0.047(2) Uani 0.520(12) 1 d . . P A 2
H22B H 0.634298 0.538512 0.914159 0.056 Uiso 0.520(12) 1 calc R . P A 2
C23B C 0.8486(15) 0.5355(11) 1.3220(9) 0.094(4) Uani 0.520(12) 1 d . . P A 2
H23D H 0.885468 0.487803 1.311444 0.141 Uiso 0.520(12) 1 calc GR . P A 2
H23E H 0.818784 0.518785 1.376140 0.141 Uiso 0.520(12) 1 calc GR . P A 2
H23F H 0.909254 0.611179 1.341018 0.141 Uiso 0.520(12) 1 calc GR . P A 2
O3B O 0.7501(8) 0.5190(6) 1.2312(6) 0.070(3) Uani 0.520(12) 1 d . . P A 2
C24 C 0.7869(3) 0.4616(3) 0.6431(3) 0.0379(7) Uani 1 1 d . . . . .
C25 C 0.6715(4) 0.3762(3) 0.6105(3) 0.0520(9) Uani 1 1 d . . . . .
H25 H 0.623031 0.371987 0.648601 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6262(5) 0.2978(4) 0.5246(3) 0.0630(11) Uani 1 1 d . . . . .
H26 H 0.547696 0.239711 0.504651 0.076 Uiso 1 1 calc R . . . .
C27 C 0.6924(5) 0.3027(4) 0.4685(3) 0.0668(13) Uani 1 1 d . . . . .
C28 C 0.8080(5) 0.3846(4) 0.4987(4) 0.0704(13) Uani 1 1 d . . . . .
H28 H 0.855178 0.387208 0.459755 0.084 Uiso 1 1 calc R . . . .
C29 C 0.8561(4) 0.4649(3) 0.5880(3) 0.0567(10) Uani 1 1 d . . . . .
H29 H 0.936199 0.520908 0.609716 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6877(7) 0.2269(6) 0.3129(5) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.632703 0.168235 0.252859 0.157 Uiso 1 1 calc GR . . . .
H30B H 0.762709 0.219192 0.344007 0.157 Uiso 1 1 calc GR . . . .
H30C H 0.706423 0.296873 0.293402 0.157 Uiso 1 1 calc GR . . . .
C31 C 1.1279(3) 0.7278(3) 0.8693(3) 0.0389(7) Uani 1 1 d . . . . .
C32 C 1.2441(3) 0.7190(3) 0.9184(3) 0.0511(9) Uani 1 1 d . . . . .
H32A H 1.302128 0.784177 0.971568 0.077 Uiso 1 1 calc GR . . . .
H32B H 1.277517 0.712018 0.867702 0.077 Uiso 1 1 calc GR . . . .
H32C H 1.228640 0.655126 0.947971 0.077 Uiso 1 1 calc GR . . . .
C33 C 1.0322(3) 0.9441(3) 0.7676(2) 0.0339(6) Uani 1 1 d . . . . .
C34 C 1.0929(3) 1.0520(3) 0.7582(3) 0.0423(7) Uani 1 1 d . . . . .
H34 H 1.112227 1.111724 0.808543 0.051 Uiso 1 1 calc R . . . .
C35 C 1.1230(4) 1.0688(3) 0.6765(3) 0.0498(9) Uani 1 1 d . . . . .
H35 H 1.163272 1.140620 0.669550 0.060 Uiso 1 1 calc R . . . .
C36 C 1.0945(4) 0.9800(3) 0.6023(3) 0.0509(9) Uani 1 1 d . . . . .
H36 H 1.118055 0.991553 0.546554 0.061 Uiso 1 1 calc R . . . .
C37 C 1.0331(3) 0.8776(3) 0.6111(3) 0.0429(8) Uani 1 1 d . . . . .
C38 C 0.9948(4) 0.7790(3) 0.5333(3) 0.0513(9) Uani 1 1 d . . . . .
H38A H 0.906706 0.746447 0.496531 0.077 Uiso 1 1 calc GR . . . .
H38B H 1.017769 0.726349 0.566642 0.077 Uiso 1 1 calc GR . . . .
H38C H 1.034812 0.799591 0.485851 0.077 Uiso 1 1 calc GR . . . .
Cl03 Cl 0.96303(7) 0.84679(6) 1.03812(5) 0.03522(16) Uani 1 1 d . . . . .
N1 N 0.7566(2) 0.7716(2) 0.8009(2) 0.0325(5) Uani 1 1 d . . . . .
N2 N 0.7471(2) 0.7083(2) 0.6443(2) 0.0343(6) Uani 1 1 d . . . . .
N3 N 0.8403(3) 0.6101(2) 0.8826(2) 0.0355(6) Uani 1 1 d . . . . .
N4 N 0.8292(3) 0.5488(2) 0.7255(2) 0.0366(6) Uani 1 1 d . . . . .
N5 N 1.0051(2) 0.9201(2) 0.8469(2) 0.0333(5) Uani 1 1 d . . . . .
N6 N 1.0000(3) 0.8587(2) 0.6921(2) 0.0352(6) Uani 1 1 d . . . . .
O1 O 0.5402(2) 0.8792(2) 1.04287(18) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.5228(4) 0.6198(3) 0.2246(2) 0.0905(12) Uani 1 1 d . . . . .
O4 O 0.6334(4) 0.2219(3) 0.3806(3) 0.0959(13) Uani 1 1 d . . . . .
O5 O 1.0874(2) 0.76167(19) 0.92668(18) 0.0377(5) Uani 1 1 d . . . . .
O6 O 1.0757(2) 0.70048(19) 0.77342(19) 0.0393(5) Uani 1 1 d . . . . .
Ru1 Ru 0.92157(2) 0.76935(2) 0.86625(2) 0.02846(9) Uani 1 1 d . . . . .
Ru2 Ru 0.90950(2) 0.70412(2) 0.70952(2) 0.03160(9) Uani 1 1 d . . . . .
C39A C 0.3606(12) -0.1311(14) 0.2545(11) 0.062(5) Uani 0.298(10) 1 d . . P B 1
H39A H 0.400494 -0.164207 0.304848 0.074 Uiso 0.298(10) 1 calc R . P B 1
H39B H 0.384367 -0.136300 0.196316 0.074 Uiso 0.298(10) 1 calc R . P B 1
C41A C 0.3564(16) -0.0162(14) 0.377(2) 0.076(7) Uani 0.298(10) 1 d . . P B 1
H41A H 0.420649 -0.009501 0.441695 0.091 Uiso 0.298(10) 1 calc R . P B 1
H41B H 0.353473 0.054847 0.380017 0.091 Uiso 0.298(10) 1 calc R . P B 1
C42A C 0.2521(16) -0.0871(12) 0.3778(13) 0.060(5) Uani 0.298(10) 1 d . . P B 1
H42A H 0.205527 -0.047126 0.386301 0.073 Uiso 0.298(10) 1 calc R . P B 1
H42B H 0.270149 -0.118651 0.437633 0.073 Uiso 0.298(10) 1 calc R . P B 1
C39B C 0.297(2) -0.1286(17) 0.1940(17) 0.059(7) Uani 0.202(10) 1 d . . P B 2
H39C H 0.253395 -0.098474 0.143096 0.071 Uiso 0.202(10) 1 calc R . P B 2
H39D H 0.336795 -0.162002 0.162944 0.071 Uiso 0.202(10) 1 calc R . P B 2
C41B C 0.318(2) -0.0003(14) 0.3340(17) 0.036(4) Uani 0.202(10) 1 d . . P B 2
H41C H 0.365507 0.030693 0.407270 0.043 Uiso 0.202(10) 1 calc R . P B 2
H41D H 0.310070 0.060168 0.303424 0.043 Uiso 0.202(10) 1 calc R . P B 2
C42B C 0.2121(17) -0.0647(17) 0.3253(17) 0.047(5) Uani 0.202(10) 1 d . . P B 2
H42C H 0.153869 -0.041849 0.280072 0.057 Uiso 0.202(10) 1 calc R . P B 2
H42D H 0.207473 -0.056180 0.392464 0.057 Uiso 0.202(10) 1 calc R . P B 2
C40 C 0.3995(10) -0.0319(9) 0.2935(11) 0.096(4) Uani 0.5 1 d . . P . .
H40A H 0.371541 0.004781 0.240389 0.115 Uiso 0.298(10) 1 calc R . P B 1
H40B H 0.489233 0.002451 0.321292 0.115 Uiso 0.298(10) 1 calc R . P B 1
H40C H 0.448754 -0.059073 0.343325 0.115 Uiso 0.202(10) 1 calc R . P B 2
H40D H 0.453720 0.029691 0.274489 0.115 Uiso 0.202(10) 1 calc R . P B 2
C43 C 0.1731(7) -0.1777(8) 0.2871(6) 0.063(2) Uani 0.5 1 d . . P . .
H43A H 0.141613 -0.245653 0.310011 0.076 Uiso 0.298(10) 1 calc R . P B 1
H43B H 0.102749 -0.164880 0.248130 0.076 Uiso 0.298(10) 1 calc R . P B 1
H43C H 0.084015 -0.213220 0.250265 0.076 Uiso 0.202(10) 1 calc R . P B 2
H43D H 0.193340 -0.212363 0.344318 0.076 Uiso 0.202(10) 1 calc R . P B 2
C44 C 0.2300(8) -0.1932(9) 0.2202(7) 0.069(3) Uani 0.5 1 d . . P B .
H44A H 0.191936 -0.175966 0.155682 0.083 Uiso 0.298(10) 1 calc R . P B 1
H44B H 0.211092 -0.271018 0.205562 0.083 Uiso 0.298(10) 1 calc R . P B 1
H44C H 0.272295 -0.236743 0.250390 0.083 Uiso 0.202(10) 1 calc R . P B 2
H44D H 0.162261 -0.241634 0.157140 0.083 Uiso 0.202(10) 1 calc R . P B 2
H5 H 1.029(4) 0.980(4) 0.894(3) 0.050(12) 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.0702
1 1 0 0.0510
-1 -1 0 0.0363
1 1 1 0.0445
-1 -1 -1 0.0322
1 0 -1 0.0661
-1 0 1 0.0604
1 0 0 0.0473
-1 0 0 0.0460
-1 1 1 0.0499
1 -1 -1 0.0466
0 1 1 0.0503
0 -1 -1 0.0309
-1 1 0 0.0373
-1 1 -1 0.0559
0 1 0 0.0453
0 -1 0 0.0368
0 1 -1 0.0772
2 -1 1 0.0342
1 -2 -1 0.0270
-1 2 1 0.0488
-2 1 -1 0.0348
1 -2 1 0.0326
1 -2 2 0.0426
0 -1 2 0.0524
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
N1 C1 H1 119.1 . . ?
N1 C1 N2 121.7(3) . . ?
N2 C1 H1 119.1 . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 N1 120.3(3) . . ?
C7 C2 N1 120.3(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 O1 124.7(3) . . ?
O1 C5 C6 115.2(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
C10 C9 N2 119.0(3) . . ?
C14 C9 C10 118.8(3) . . ?
C14 C9 N2 122.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 O2 114.5(4) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 O2 125.1(4) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 121.5(4) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
N3 C16 H16 119.5 . . ?
N3 C16 N4 121.0(3) . . ?
N4 C16 H16 119.5 . . ?
C18 C17 C22B 122.6(6) . . ?
C18 C17 N3 121.2(4) . . ?
C22A C17 C18 110.7(7) . . ?
C22A C17 N3 125.9(7) . . ?
N3 C17 C22B 115.9(5) . . ?
C17 C18 H18A 124.9 . . ?
C17 C18 H18 111.9 . . ?
C17 C18 C19B 110.3(8) . . ?
C19A C18 C17 136.2(8) . . ?
C19A C18 H18 111.9 . . ?
C19B C18 H18A 124.9 . . ?
C18 C19A H19A 126.3 . . ?
C18 C19A C20A 107.4(10) . . ?
C20A C19A H19A 126.3 . . ?
C21A C20A C19A 120.0(11) . . ?
C21A C20A O3A 125.4(14) . . ?
O3A C20A C19A 114.6(12) . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.5(10) . . ?
C22A C21A H21A 119.7 . . ?
C17 C22A C21A 121.8(11) . . ?
C17 C22A H22A 119.1 . . ?
C21A C22A H22A 119.1 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O3A C23A H23A 109.5 . . ?
O3A C23A H23B 109.5 . . ?
O3A C23A H23C 109.5 . . ?
C20A O3A C23A 116.5(11) . . ?
C18 C19B H19B 117.7 . . ?
C20B C19B C18 124.7(8) . . ?
C20B C19B H19B 117.7 . . ?
C19B C20B C21B 121.4(9) . . ?
C19B C20B O3B 121.9(13) . . ?
C21B C20B O3B 116.5(11) . . ?
C20B C21B H21B 120.7 . . ?
C20B C21B C22B 118.6(10) . . ?
C22B C21B H21B 120.7 . . ?
C17 C22B H22B 119.7 . . ?
C21B C22B C17 120.5(9) . . ?
C21B C22B H22B 119.7 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O3B C23B H23D 109.5 . . ?
O3B C23B H23E 109.5 . . ?
O3B C23B H23F 109.5 . . ?
C20B O3B C23B 117.7(12) . . ?
C25 C24 N4 121.7(3) . . ?
C29 C24 C25 118.3(3) . . ?
C29 C24 N4 119.8(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 O4 114.5(5) . . ?
C28 C27 O4 125.3(5) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.8(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
O5 C31 C32 117.3(3) . . ?
O5 C31 O6 124.0(3) . . ?
O6 C31 C32 118.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 123.5(3) . . ?
N5 C33 N6 116.9(3) . . ?
N6 C33 C34 119.6(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 122.8(3) . . ?
C36 C37 N6 121.3(3) . . ?
N6 C37 C38 115.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C2 118.2(3) . . ?
C1 N1 Ru1 118.8(2) . . ?
C2 N1 Ru1 123.0(2) . . ?
C1 N2 C9 118.8(3) . . ?
C1 N2 Ru2 119.4(2) . . ?
C9 N2 Ru2 121.2(2) . . ?
C16 N3 C17 118.1(3) . . ?
C16 N3 Ru1 118.6(2) . . ?
C17 N3 Ru1 123.0(2) . . ?
C16 N4 C24 120.4(3) . . ?
C16 N4 Ru2 120.6(2) . . ?
C24 N4 Ru2 118.9(2) . . ?
C33 N5 Ru1 125.7(2) . . ?
C33 N5 H5 113(3) . . ?
Ru1 N5 H5 122(3) . . ?
C33 N6 C37 119.9(3) . . ?
C33 N6 Ru2 117.5(2) . . ?
C37 N6 Ru2 122.5(2) . . ?
C5 O1 C8 117.2(3) . . ?
C12 O2 C15 117.8(5) . . ?
C30 O4 C27 119.0(5) . . ?
C31 O5 Ru1 120.3(2) . . ?
C31 O6 Ru2 117.3(2) . . ?
N1 Ru1 Cl03 96.87(7) . . ?
N1 Ru1 N3 91.81(12) . . ?
N1 Ru1 O5 177.27(9) . . ?
N1 Ru1 Ru2 90.08(7) . . ?
N3 Ru1 Cl03 93.01(8) . . ?
N3 Ru1 Ru2 89.81(7) . . ?
N5 Ru1 Cl03 89.21(8) . . ?
N5 Ru1 N1 90.25(11) . . ?
N5 Ru1 N3 176.77(10) . . ?
N5 Ru1 O5 90.64(11) . . ?
N5 Ru1 Ru2 87.70(8) . . ?
O5 Ru1 Cl03 85.73(7) . . ?
O5 Ru1 N3 87.19(11) . . ?
O5 Ru1 Ru2 87.38(6) . . ?
Ru2 Ru1 Cl03 172.41(2) . . ?
N2 Ru2 N4 92.21(12) . . ?
N2 Ru2 N6 91.18(11) . . ?
N2 Ru2 O6 178.87(10) . . ?
N2 Ru2 Ru1 90.01(7) . . ?
N4 Ru2 N6 176.00(10) . . ?
N4 Ru2 O6 88.38(11) . . ?
N4 Ru2 Ru1 90.02(8) . . ?
N6 Ru2 O6 88.20(11) . . ?
N6 Ru2 Ru1 92.12(8) . . ?
O6 Ru2 Ru1 90.95(7) . . ?
H39A C39A H39B 107.6 . . ?
C40 C39A H39A 108.7 . . ?
C40 C39A H39B 108.7 . . ?
C40 C39A C44 114.4(14) . . ?
C44 C39A H39A 108.7 . . ?
C44 C39A H39B 108.7 . . ?
H41A C41A H41B 106.7 . . ?
C42A C41A H41A 106.8 . . ?
C42A C41A H41B 106.8 . . ?
C42A C41A C40 122.0(15) . . ?
C40 C41A H41A 106.8 . . ?
C40 C41A H41B 106.8 . . ?
C41A C42A H42A 108.1 . . ?
C41A C42A H42B 108.1 . . ?
C41A C42A C43 116.7(16) . . ?
H42A C42A H42B 107.3 . . ?
C43 C42A H42A 108.1 . . ?
C43 C42A H42B 108.1 . . ?
H39C C39B H39D 108.4 . . ?
C40 C39B H39C 110.1 . . ?
C40 C39B H39D 110.1 . . ?
C44 C39B H39C 110.1 . . ?
C44 C39B H39D 110.1 . . ?
C44 C39B C40 108.0(18) . . ?
H41C C41B H41D 106.3 . . ?
C42B C41B H41C 106.1 . . ?
C42B C41B H41D 106.1 . . ?
C42B C41B C40 125.0(16) . . ?
C40 C41B H41C 106.1 . . ?
C40 C41B H41D 106.1 . . ?
C41B C42B H42C 108.1 . . ?
C41B C42B H42D 108.1 . . ?
C41B C42B C43 116.7(15) . . ?
H42C C42B H42D 107.3 . . ?
C43 C42B H42C 108.1 . . ?
C43 C42B H42D 108.1 . . ?
C39A C40 C41A 112.2(12) . . ?
C39A C40 H40A 109.2 . . ?
C39A C40 H40B 109.2 . . ?
C41A C40 H40A 109.2 . . ?
C41A C40 H40B 109.2 . . ?
C39B C40 H40C 111.6 . . ?
C39B C40 H40D 111.6 . . ?
C41B C40 C39B 101.0(14) . . ?
C41B C40 H40C 111.6 . . ?
C41B C40 H40D 111.6 . . ?
H40A C40 H40B 107.9 . . ?
H40C C40 H40D 109.4 . . ?
C42A C43 H43A 108.4 . . ?
C42A C43 H43B 108.4 . . ?
C42B C43 H43C 109.3 . . ?
C42B C43 H43D 109.3 . . ?
C42B C43 C44 111.4(10) . . ?
H43A C43 H43B 107.4 . . ?
H43C C43 H43D 108.0 . . ?
C44 C43 C42A 115.7(9) . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C44 C43 H43C 109.3 . . ?
C44 C43 H43D 109.3 . . ?
C39A C44 H44A 107.9 . . ?
C39A C44 H44B 107.9 . . ?
C39B C44 C43 129.0(13) . . ?
C39B C44 H44C 105.0 . . ?
C39B C44 H44D 105.0 . . ?
C43 C44 C39A 117.5(9) . . ?
C43 C44 H44A 107.9 . . ?
C43 C44 H44B 107.9 . . ?
C43 C44 H44C 105.0 . . ?
C43 C44 H44D 105.0 . . ?
H44A C44 H44B 107.2 . . ?
H44C C44 H44D 105.9 . . ?
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
C1 H1 0.9500 . ?
C1 N1 1.312(4) . ?
C1 N2 1.328(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.392(4) . ?
C2 N1 1.433(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 C6 1.392(5) . ?
C5 O1 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O1 1.430(4) . ?
C9 C10 1.395(5) . ?
C9 C14 1.362(5) . ?
C9 N2 1.427(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 C13 1.369(6) . ?
C12 O2 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 O2 1.412(7) . ?
C16 H16 0.9500 . ?
C16 N3 1.314(4) . ?
C16 N4 1.325(4) . ?
C17 C18 1.361(6) . ?
C17 C22A 1.229(13) . ?
C17 C22B 1.537(12) . ?
C17 N3 1.428(4) . ?
C18 H18A 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19A 1.302(12) . ?
C18 C19B 1.553(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.380(15) . ?
C20A C21A 1.375(17) . ?
C20A O3A 1.376(14) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.406(16) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A O3A 1.396(15) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.374(15) . ?
C20B C21B 1.378(16) . ?
C20B O3B 1.380(13) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.381(14) . ?
C22B H22B 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C23B O3B 1.425(17) . ?
C24 C25 1.393(5) . ?
C24 C29 1.370(5) . ?
C24 N4 1.419(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(7) . ?
C27 C28 1.378(7) . ?
C27 O4 1.391(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 O4 1.368(7) . ?
C31 C32 1.496(5) . ?
C31 O5 1.265(4) . ?
C31 O6 1.273(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.422(5) . ?
C33 N5 1.326(4) . ?
C33 N6 1.372(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.360(5) . ?
C37 C38 1.498(5) . ?
C37 N6 1.375(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl03 Ru1 2.4217(7) . ?
N1 Ru1 2.050(3) . ?
N2 Ru2 2.032(3) . ?
N3 Ru1 2.095(3) . ?
N4 Ru2 2.045(3) . ?
N5 Ru1 2.017(3) . ?
N5 H5 0.91(4) . ?
N6 Ru2 2.068(3) . ?
O5 Ru1 2.088(2) . ?
O6 Ru2 2.070(2) . ?
Ru1 Ru2 2.3024(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40 1.27(2) . ?
C39A C44 1.454(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.33(2) . ?
C41A C40 1.52(3) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43 1.489(16) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40 1.64(2) . ?
C39B C44 1.16(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.27(3) . ?
C41B C40 1.54(2) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43 1.44(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.442(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0039 0.9937 -0.9938 -0.0779 -0.1716 0.0955
0.9996 0.9954 0.0079 -0.0593 -0.1048 0.1889
-0.9996 -0.9954 -0.0079 0.0593 0.1048 -0.1889
0.9952 0.9971 1.0095 -0.0407 -0.0379 0.2823
-0.9952 -0.9971 -1.0095 0.0407 0.0379 -0.2823
1.0022 -0.0036 -0.9956 -0.1115 -0.0892 0.0082
-1.0022 0.0036 0.9956 0.1115 0.0892 -0.0082
0.9979 -0.0019 0.0061 -0.0929 -0.0223 0.1016
-0.9979 0.0019 -0.0061 0.0929 0.0223 -0.1016
-1.0006 1.0010 0.9974 0.1451 0.0068 0.0790
1.0006 -1.0010 -0.9974 -0.1451 -0.0068 -0.0790
-0.0027 0.9990 1.0034 0.0522 -0.0156 0.1807
0.0027 -0.9990 -1.0034 -0.0522 0.0156 -0.1807
-0.9963 0.9993 -0.0043 0.1265 -0.0601 -0.0144
-0.9920 0.9975 -1.0059 0.1079 -0.1270 -0.1078
0.0016 0.9973 0.0018 0.0336 -0.0824 0.0873
-0.0016 -0.9973 -0.0018 -0.0336 0.0824 -0.0873
0.0060 0.9956 -0.9998 0.0150 -0.1493 -0.0061
1.9899 -0.9995 1.0119 -0.2007 0.1046 0.2094
0.9990 -1.9983 -0.9992 -0.1786 0.0756 -0.1663
-0.9990 1.9983 0.9992 0.1786 -0.0756 0.1663
-1.9899 0.9995 -1.0119 0.2007 -0.1046 -0.2094
0.9903 -1.9949 1.0041 -0.1415 0.2094 0.0205
0.9860 -1.9931 2.0057 -0.1229 0.2763 0.1139
-0.0103 -0.9939 2.0015 0.0036 0.2162 0.0995
