#------------------------------------------------------------------------------
#$Date: 2022-01-12 00:48:11 +0100 (Wed 12 de Jan de 2022) $
#$Revision: 271994 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/92/7709282.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_7709282
loop_
_publ_author_name
'Lahiri, Goutam Kumar'
'Panda, Sanjib'
'Huang, Kuo-Wei'
'Singh, Aditi'
'Dey, Sanchaita'
_publ_section_title
;
 Inner-sphere electron transfer at the ruthenium-azo interface
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03934B
_journal_year                    2022
_chemical_formula_moiety         'C36 H42 N6 O8 Ru2'
_chemical_formula_sum            'C36 H42 N6 O8 Ru2'
_chemical_formula_weight         888.89
_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   geom
_audit_creation_date             2020-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                68.586(2)
_cell_angle_beta                 89.761(2)
_cell_angle_gamma                76.019(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6157(2)
_cell_length_b                   11.8944(3)
_cell_length_c                   15.6228(3)
_cell_measurement_reflns_used    25230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1070
_cell_measurement_theta_min      1.8440
_cell_volume                     1941.48(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.50    3.00  20.13  -8.96 -59.24    --   720
  2  ω    -69.41 -12.41   0.50    3.00    --   -9.01 114.06 164.95  114
  3  ω    -50.81  25.69   0.50    3.00    --   -9.01  80.44 -27.87  153
  4  ω   -104.62  19.88   0.50    3.00    --   -8.96 -59.25 -51.92  249
  5  ω    -52.62  22.38   0.50    3.00    --   -9.01  83.69  57.22  150
  6  ω   -104.62  19.88   0.50    3.00    --   -8.96 -59.25 164.08  249
  7  φ   -349.73   8.77   0.50    3.00  13.43  -8.96 -31.50    --   717
;
_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      -0.0102150000
_diffrn_orient_matrix_UB_12      0.0435579000
_diffrn_orient_matrix_UB_13      -0.0463019000
_diffrn_orient_matrix_UB_21      0.0532904000
_diffrn_orient_matrix_UB_22      -0.0341325000
_diffrn_orient_matrix_UB_23      -0.0106910000
_diffrn_orient_matrix_UB_31      -0.0324089000
_diffrn_orient_matrix_UB_32      -0.0365110000
_diffrn_orient_matrix_UB_33      -0.0118716000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81212
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.308
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         12094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0444
_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)+(0.0450P)²+4.2137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9466
_reflns_number_total             12094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03934b2.cif
_cod_data_source_block           2
_cod_database_code               7709282
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C30H30N6O8Ru2
_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.
;
_reflns_odcompleteness_completeness 87.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.24
_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:
 C11(H11), C14(H14), C29(H29), C13(H13), C3(H3), C12(H12), C34(H34), C19(H19),
 C24(H24), C6(H6), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C16(H16A,H16B,
 H16C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C26(H26A,
 H26B,H26C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.705
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
Ru2 Ru 0.71097(2) 0.26645(2) 0.88637(2) 0.02387(7) Uani 1 1 d . . . . .
Ru1 Ru 0.34662(2) 0.48296(2) 0.70719(2) 0.02381(7) Uani 1 1 d . . . . .
O7 O 0.70875(19) 0.0847(2) 0.96122(15) 0.0288(4) Uani 1 1 d . . . . .
O1 O 0.17067(19) 0.5038(2) 0.67598(15) 0.0308(5) Uani 1 1 d . . . . .
O8 O 0.59960(19) 0.3328(2) 0.96580(15) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.84266(19) 0.2349(2) 0.98534(15) 0.0302(5) Uani 1 1 d . . . . .
O4 O 0.30990(19) 0.4008(2) 0.83787(15) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.2903(2) 0.6597(2) 0.70887(16) 0.0308(5) Uani 1 1 d . . . . .
O6 O 0.83501(19) 0.2106(2) 0.80657(15) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.3699(2) 0.5590(2) 0.57125(15) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.5745(2) 0.3108(2) 0.79395(17) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.5178(2) 0.4413(2) 0.75097(17) 0.0249(5) Uani 1 1 d . . . . .
N4 N 0.7017(2) 0.4462(2) 0.80983(17) 0.0264(5) Uani 1 1 d . . . . .
N5 N 0.5547(2) 0.1313(2) 0.75647(18) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.4101(2) 0.3105(2) 0.70828(17) 0.0259(5) Uani 1 1 d . . . . .
N6 N 0.5958(2) 0.6275(2) 0.70355(18) 0.0288(5) Uani 1 1 d . . . . .
C1 C 0.5154(3) 0.2498(3) 0.7582(2) 0.0253(6) Uani 1 1 d . . . . .
C28 C 0.9523(3) 0.1824(3) 0.9853(2) 0.0303(6) Uani 1 1 d . . . . .
C9 C 0.5991(3) 0.5047(3) 0.7552(2) 0.0261(6) Uani 1 1 d . . . . .
C18 C 0.1161(3) 0.5614(3) 0.5959(2) 0.0334(7) Uani 1 1 d . . . . .
C10 C 0.7683(3) 0.5318(3) 0.7943(2) 0.0277(6) Uani 1 1 d . . . . .
C33 C 0.6484(3) 0.0542(3) 1.0305(2) 0.0298(6) Uani 1 1 d . . . . .
C35 C 0.5586(3) 0.2650(3) 1.0362(2) 0.0312(6) Uani 1 1 d . . . . .
C30 C 0.9467(3) 0.1715(3) 0.8291(2) 0.0337(7) Uani 1 1 d . . . . .
C2 C 0.3798(3) 0.2331(3) 0.6696(2) 0.0278(6) Uani 1 1 d . . . . .
C15 C 0.7028(3) 0.6461(3) 0.7277(2) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.8804(3) 0.5202(3) 0.8318(2) 0.0352(7) Uani 1 1 d . . . . .
H11 H 0.924608 0.444601 0.874978 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2523(3) 0.6797(3) 0.7806(2) 0.0332(7) Uani 1 1 d . . . . .
C7 C 0.4701(3) 0.1209(3) 0.6995(2) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.6703(3) 0.0413(3) 0.7878(3) 0.0365(7) Uani 1 1 d . . . . .
H8A H 0.724950 0.078854 0.806407 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.700006 0.016029 0.738412 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.662068 -0.030512 0.839247 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.7472(3) 0.7511(3) 0.6974(3) 0.0373(7) Uani 1 1 d . . . . .
H14 H 0.704240 0.826055 0.652665 0.045 Uiso 1 1 calc R . . . .
C20 C 0.2879(3) 0.6053(3) 0.5054(2) 0.0350(7) Uani 1 1 d . . . . .
C27 C 1.0296(3) 0.1558(4) 1.0707(3) 0.0401(8) Uani 1 1 d . . . . .
H27A H 1.040506 0.232767 1.071761 0.060 Uiso 1 1 calc GR . . . .
H27B H 1.105710 0.101573 1.070649 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.992160 0.116029 1.124279 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.2612(3) 0.4616(3) 0.8866(2) 0.0324(7) Uani 1 1 d . . . . .
C29 C 1.0036(3) 0.1523(3) 0.9128(2) 0.0384(8) Uani 1 1 d . . . . .
H29 H 1.085162 0.115176 0.921871 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8585(3) 0.7389(3) 0.7368(3) 0.0408(8) Uani 1 1 d . . . . .
H13 H 0.890165 0.807969 0.719207 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2833(3) 0.2519(3) 0.6097(2) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.223166 0.325912 0.590217 0.042 Uiso 1 1 calc R . . . .
C12 C 0.9244(3) 0.6255(4) 0.8025(3) 0.0404(8) Uani 1 1 d . . . . .
H12 H 0.999082 0.620509 0.826978 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4863(3) 0.3351(4) 1.0897(3) 0.0398(8) Uani 1 1 d . . . . .
H36A H 0.538903 0.350141 1.129195 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.436246 0.286430 1.126566 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.437764 0.413456 1.047557 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.5780(3) 0.1356(3) 1.0675(2) 0.0355(7) Uani 1 1 d . . . . .
H34 H 0.539895 0.099087 1.118882 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5162(3) 0.7151(3) 0.6225(3) 0.0408(8) Uani 1 1 d . . . . .
H16A H 0.477519 0.670023 0.597118 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.561451 0.760230 0.577163 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.457370 0.772840 0.639993 0.061 Uiso 1 1 calc GR . . . .
C22 C 0.2183(4) 0.8159(4) 0.7686(3) 0.0495(10) Uani 1 1 d . . . . .
H22A H 0.281415 0.853353 0.742977 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.205248 0.822340 0.827576 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.146635 0.858474 0.727771 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.1669(3) 0.6104(4) 0.5141(2) 0.0416(8) Uani 1 1 d . . . . .
H19 H 0.115720 0.650363 0.460195 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2386(3) 0.5906(3) 0.8640(3) 0.0366(7) Uani 1 1 d . . . . .
H24 H 0.211429 0.619753 0.910094 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6551(3) -0.0832(3) 1.0755(3) 0.0403(8) Uani 1 1 d . . . . .
H32A H 0.580268 -0.097484 1.062862 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.672322 -0.110145 1.141069 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.717082 -0.129521 1.051402 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.4660(3) 0.0249(3) 0.6695(2) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.525373 -0.049747 0.689371 0.045 Uiso 1 1 calc R . . . .
C31 C 1.0200(4) 0.1469(4) 0.7546(3) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.978928 0.110811 0.722507 0.074 Uiso 1 1 calc GR . . . .
H31B H 1.095911 0.090142 0.782173 0.074 Uiso 1 1 calc GR . . . .
H31C H 1.031835 0.224149 0.711780 0.074 Uiso 1 1 calc GR . . . .
C4 C 0.2797(4) 0.1562(3) 0.5796(3) 0.0417(8) Uani 1 1 d . . . . .
H4 H 0.216011 0.166064 0.539329 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2192(4) 0.3832(4) 0.9739(3) 0.0455(9) Uani 1 1 d . . . . .
H26A H 0.148101 0.363523 0.959335 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.202439 0.428627 1.014186 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.280028 0.307219 1.004144 0.068 Uiso 1 1 calc GR . . . .
C17 C -0.0163(3) 0.5706(4) 0.5915(3) 0.0482(10) Uani 1 1 d . . . . .
H17A H -0.029460 0.490358 0.626501 0.072 Uiso 1 1 calc GR . . . .
H17B H -0.047099 0.596998 0.528391 0.072 Uiso 1 1 calc GR . . . .
H17C H -0.056349 0.630311 0.616874 0.072 Uiso 1 1 calc GR . . . .
C5 C 0.3704(4) 0.0453(3) 0.6092(3) 0.0428(8) Uani 1 1 d . . . . .
H5 H 0.366045 -0.016721 0.587374 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3306(4) 0.6564(5) 0.4118(3) 0.0568(11) Uani 1 1 d . . . . .
H21A H 0.350482 0.733217 0.403771 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.268763 0.671817 0.365237 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.399798 0.597023 0.406382 0.085 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Ru2 O7 92.75(9) . . ?
O8 Ru2 O5 85.44(9) . . ?
O8 Ru2 O6 174.08(9) . . ?
O5 Ru2 O7 84.40(9) . . ?
O5 Ru2 O6 90.73(9) . . ?
O6 Ru2 O7 91.36(9) . . ?
N3 Ru2 O7 98.55(9) . . ?
N3 Ru2 O8 89.55(9) . . ?
N3 Ru2 O5 174.31(9) . . ?
N3 Ru2 O6 94.05(9) . . ?
N3 Ru2 N4 77.79(10) . . ?
N4 Ru2 O7 176.12(9) . . ?
N4 Ru2 O8 85.98(9) . . ?
N4 Ru2 O5 99.14(10) . . ?
N4 Ru2 O6 90.19(10) . . ?
O1 Ru1 O3 84.55(9) . . ?
O4 Ru1 O1 83.93(9) . . ?
O4 Ru1 O3 93.21(9) . . ?
O4 Ru1 O2 173.93(9) . . ?
O2 Ru1 O1 90.82(9) . . ?
O2 Ru1 O3 89.33(9) . . ?
N1 Ru1 O1 172.40(10) . . ?
N1 Ru1 O4 89.76(10) . . ?
N1 Ru1 O3 100.08(9) . . ?
N1 Ru1 O2 95.23(10) . . ?
N1 Ru1 N2 76.81(10) . . ?
N2 Ru1 O1 98.52(10) . . ?
N2 Ru1 O4 86.69(9) . . ?
N2 Ru1 O3 176.90(9) . . ?
N2 Ru1 O2 91.08(10) . . ?
C33 O7 Ru2 123.0(2) . . ?
C18 O1 Ru1 124.9(2) . . ?
C35 O8 Ru2 124.5(2) . . ?
C28 O5 Ru2 124.8(2) . . ?
C25 O4 Ru1 123.4(2) . . ?
C23 O3 Ru1 122.5(2) . . ?
C30 O6 Ru2 124.9(2) . . ?
C20 O2 Ru1 125.5(2) . . ?
N1 N3 Ru2 115.36(17) . . ?
C1 N3 Ru2 137.4(2) . . ?
C1 N3 N1 107.2(2) . . ?
N3 N1 Ru1 115.21(18) . . ?
C9 N1 Ru1 137.1(2) . . ?
C9 N1 N3 107.6(2) . . ?
C9 N4 Ru2 112.6(2) . . ?
C9 N4 C10 107.3(3) . . ?
C10 N4 Ru2 140.1(2) . . ?
C1 N5 C7 106.0(2) . . ?
C1 N5 C8 130.1(3) . . ?
C7 N5 C8 122.7(3) . . ?
C1 N2 Ru1 113.7(2) . . ?
C1 N2 C2 107.5(2) . . ?
C2 N2 Ru1 138.8(2) . . ?
C9 N6 C15 106.4(3) . . ?
C9 N6 C16 129.0(3) . . ?
C15 N6 C16 122.8(3) . . ?
N3 C1 N5 128.5(3) . . ?
N2 C1 N3 120.0(3) . . ?
N2 C1 N5 111.1(3) . . ?
O5 C28 C27 115.0(3) . . ?
O5 C28 C29 125.5(3) . . ?
C29 C28 C27 119.4(3) . . ?
N1 C9 N6 127.8(3) . . ?
N4 C9 N1 120.9(3) . . ?
N4 C9 N6 111.1(3) . . ?
O1 C18 C19 126.4(3) . . ?
O1 C18 C17 114.8(3) . . ?
C19 C18 C17 118.8(3) . . ?
N4 C10 C15 108.2(3) . . ?
N4 C10 C11 131.0(3) . . ?
C11 C10 C15 120.8(3) . . ?
O7 C33 C34 126.2(3) . . ?
O7 C33 C32 115.6(3) . . ?
C34 C33 C32 118.2(3) . . ?
O8 C35 C36 114.6(3) . . ?
O8 C35 C34 126.0(3) . . ?
C34 C35 C36 119.4(3) . . ?
O6 C30 C29 126.0(3) . . ?
O6 C30 C31 114.6(3) . . ?
C29 C30 C31 119.4(3) . . ?
N2 C2 C7 107.8(3) . . ?
N2 C2 C3 131.1(3) . . ?
C3 C2 C7 121.1(3) . . ?
N6 C15 C10 107.0(3) . . ?
C14 C15 N6 131.3(3) . . ?
C14 C15 C10 121.7(3) . . ?
C10 C11 C12 117.6(3) . . ?
O3 C23 C22 114.4(3) . . ?
O3 C23 C24 126.6(3) . . ?
C24 C23 C22 119.0(3) . . ?
N5 C7 C2 107.6(3) . . ?
N5 C7 C6 131.2(3) . . ?
C6 C7 C2 121.2(3) . . ?
C15 C14 C13 116.9(3) . . ?
O2 C20 C19 125.9(3) . . ?
O2 C20 C21 114.0(3) . . ?
C19 C20 C21 120.1(3) . . ?
O4 C25 C24 126.7(3) . . ?
O4 C25 C26 114.0(3) . . ?
C24 C25 C26 119.1(3) . . ?
C30 C29 C28 127.2(3) . . ?
C14 C13 C12 121.6(3) . . ?
C2 C3 C4 117.6(3) . . ?
C11 C12 C13 121.3(3) . . ?
C35 C34 C33 127.5(3) . . ?
C18 C19 C20 126.1(3) . . ?
C23 C24 C25 127.2(3) . . ?
C5 C6 C7 117.1(3) . . ?
C3 C4 C5 120.8(3) . . ?
C6 C5 C4 122.1(3) . . ?
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 O7 2.055(2) . ?
Ru2 O8 2.011(2) . ?
Ru2 O5 2.047(2) . ?
Ru2 O6 2.049(2) . ?
Ru2 N3 1.984(2) . ?
Ru2 N4 2.009(3) . ?
Ru1 O1 2.037(2) . ?
Ru1 O4 2.011(2) . ?
Ru1 O3 2.056(2) . ?
Ru1 O2 2.028(2) . ?
Ru1 N1 1.988(2) . ?
Ru1 N2 1.999(2) . ?
O7 C33 1.275(4) . ?
O1 C18 1.267(4) . ?
O8 C35 1.273(4) . ?
O5 C28 1.276(4) . ?
O4 C25 1.274(4) . ?
O3 C23 1.283(4) . ?
O6 C30 1.271(4) . ?
O2 C20 1.269(4) . ?
N3 N1 1.430(3) . ?
N3 C1 1.360(4) . ?
N1 C9 1.358(4) . ?
N4 C9 1.345(4) . ?
N4 C10 1.375(4) . ?
N5 C1 1.383(4) . ?
N5 C7 1.386(4) . ?
N5 C8 1.455(4) . ?
N2 C1 1.339(4) . ?
N2 C2 1.379(4) . ?
N6 C9 1.378(4) . ?
N6 C15 1.391(4) . ?
N6 C16 1.457(4) . ?
C28 C27 1.500(4) . ?
C28 C29 1.397(5) . ?
C18 C19 1.392(5) . ?
C18 C17 1.516(5) . ?
C10 C15 1.408(4) . ?
C10 C11 1.385(4) . ?
C33 C34 1.400(5) . ?
C33 C32 1.507(5) . ?
C35 C36 1.505(4) . ?
C35 C34 1.394(5) . ?
C30 C29 1.385(5) . ?
C30 C31 1.512(5) . ?
C2 C7 1.404(4) . ?
C2 C3 1.384(4) . ?
C15 C14 1.388(5) . ?
C11 C12 1.389(5) . ?
C23 C22 1.512(5) . ?
C23 C24 1.386(5) . ?
C7 C6 1.394(4) . ?
C14 C13 1.388(5) . ?
C20 C19 1.400(5) . ?
C20 C21 1.498(5) . ?
C25 C24 1.400(5) . ?
C25 C26 1.502(5) . ?
C13 C12 1.397(5) . ?
C3 C4 1.390(5) . ?
C6 C5 1.375(5) . ?
C4 C5 1.397(5) . ?
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 0.000 0.000 0.500 177.6 42.7 ?
