#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:54:44 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714714.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_7714714
loop_
_publ_author_name
'Seikh, Liton'
'Dhara, Suman'
'Singh, Ajit Kumar'
'Singh, Aditi'
'Dey, Sanchaita'
'Indra, Arindam'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 The isomer-sensitive electrochemical HER of ruthenium(II)-hydrido
 complexes involving redox-active azoheteroaromatics.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1746
_journal_page_last               1756
_journal_paper_doi               10.1039/d3dt02925e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C45 H41 N6 O P2 Ru, Cl O4'
_chemical_formula_sum            'C45 H41 Cl N6 O5 P2 Ru'
_chemical_formula_weight         944.30
_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             2022-08-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.2110(10)
_cell_angle_beta                 100.2750(10)
_cell_angle_gamma                114.235(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7897(2)
_cell_length_b                   12.8924(3)
_cell_length_c                   15.6424(2)
_cell_measurement_reflns_used    23205
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0520
_cell_measurement_theta_min      1.9660
_cell_volume                     2116.67(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 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   -349.73  10.07   0.70    1.00   6.61  -9.84 -31.50    --   514
  2  ω    -60.89   0.01   0.70    1.00    --  -14.77  94.56 -34.84   87
  3  ω    -65.46   0.34   0.70    1.00    --  -19.34  94.56 145.16   94
  4  ω   -100.81  15.39   0.70    1.00    --   -9.84 -59.25 -51.92  166
  5  ω    -65.46   0.34   0.70    1.00    --  -19.34  94.56  73.16   94
  6  φ    -10.27 349.53   0.70    1.00  81.02  -9.84  31.50    --   514
  7  ω    -65.46   0.34   0.70    1.00    --  -19.34  94.56   1.16   94
  8  ω   -100.81  15.39   0.70    1.00    --   -9.84 -59.25 164.08  166
  9  φ   -339.72  20.08   0.70    1.00  15.81  -9.84 -59.25    --   514
;
_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      0.0099530000
_diffrn_orient_matrix_UB_12      -0.0279941000
_diffrn_orient_matrix_UB_13      0.0368572000
_diffrn_orient_matrix_UB_21      0.0667918000
_diffrn_orient_matrix_UB_22      0.0302581000
_diffrn_orient_matrix_UB_23      0.0045101000
_diffrn_orient_matrix_UB_31      0.0000157000
_diffrn_orient_matrix_UB_32      0.0447038000
_diffrn_orient_matrix_UB_33      0.0279002000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91374
_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         1.746
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.088
_refine_diff_density_max         2.154
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0579
_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)+(0.0789P)²+7.8808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6166
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02925e2.cif
_cod_data_source_block           '[1b]ClO4'
_cod_depositor_comments
'Adding full bibliography for 7714712--7714715.cif.'
_cod_original_cell_volume        2116.67(7)
_cod_database_code               7714714
_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   0.952
_shelx_estimated_absorpt_t_min   0.885
_reflns_odcompleteness_completeness 80.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.86
_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. Restrained distances
 Ru1-H
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Fixed Uiso: H(0.001)
5.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C35(H35), C45(H45), C21(H21), C23(H23), C33(H33), C27(H27),
 C20(H20), C32(H32), C31(H31), C17(H17), C39(H39), C44(H44), C30(H30), C3(H3),
 C2(H2), C36(H36), C38(H38), C19(H19), C43(H43), C11(H11), C18(H18), C41(H41),
 C15(H15), C42(H42), C37(H37), C24(H24), C26(H26), C7(H7), C25(H25), C12(H12),
 C13(H13), C6(H6), C14(H14)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.628
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.59416(3) 0.65892(3) 0.75435(3) 0.03224(15) Uani 1 1 d D . . . .
P2 P 0.37634(11) 0.62059(10) 0.71571(8) 0.0278(3) Uani 1 1 d . . . . .
P1 P 0.79845(11) 0.66475(10) 0.80393(9) 0.0316(3) Uani 1 1 d . . . . .
Cl1 Cl 0.38972(13) 1.08935(11) 0.67740(9) 0.0454(3) Uani 1 1 d . . . . .
N4 N 0.6311(4) 0.8046(4) 0.8422(3) 0.0380(10) Uani 1 1 d . . . . .
N2 N 0.6577(4) 0.8040(3) 0.6859(3) 0.0317(9) Uani 1 1 d . . . . .
N3 N 0.6709(4) 0.9051(4) 0.8185(3) 0.0438(11) Uani 1 1 d . . . . .
O4 O 0.4348(4) 1.2102(3) 0.6891(4) 0.0703(14) Uani 1 1 d . . . . .
C28 C 0.3211(4) 0.6814(4) 0.7984(3) 0.0318(10) Uani 1 1 d . . . . .
N1 N 0.6808(4) 0.8326(4) 0.6072(3) 0.0447(11) Uani 1 1 d . . . . .
C4 C 0.6859(4) 0.9043(4) 0.7338(4) 0.0368(12) Uani 1 1 d . . . . .
O3 O 0.3003(5) 1.0419(4) 0.5970(3) 0.0793(16) Uani 1 1 d . . . . .
C34 C 0.2566(4) 0.4720(4) 0.6987(3) 0.0312(10) Uani 1 1 d . . . . .
C29 C 0.2931(5) 0.7760(4) 0.7911(4) 0.0390(12) Uani 1 1 d . . . . .
H29 H 0.298535 0.812016 0.739196 0.047 Uiso 1 1 calc R . . . .
C35 C 0.2846(5) 0.3785(4) 0.6900(3) 0.0347(11) Uani 1 1 d . . . . .
H35 H 0.370499 0.389769 0.695136 0.042 Uiso 1 1 calc R . . . .
C22 C 0.9035(4) 0.7240(4) 0.7285(4) 0.0386(12) Uani 1 1 d . . . . .
C16 C 0.8095(4) 0.5293(4) 0.8202(3) 0.0318(10) Uani 1 1 d . . . . .
C45 C 0.3904(4) 0.7892(4) 0.6050(3) 0.0332(11) Uani 1 1 d . . . . .
H45 H 0.432497 0.842858 0.656308 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7103(4) 0.4234(4) 0.7871(3) 0.0332(11) Uani 1 1 d . . . . .
H21 H 0.631447 0.419153 0.755607 0.040 Uiso 1 1 calc R . . . .
C40 C 0.3412(4) 0.6722(4) 0.6123(3) 0.0316(10) Uani 1 1 d . . . . .
O1 O 0.5492(5) 0.4844(4) 0.5988(3) 0.0686(13) Uani 1 1 d . . . . .
C23 C 0.9403(5) 0.6551(5) 0.6795(4) 0.0430(13) Uani 1 1 d . . . . .
H23 H 0.916967 0.577621 0.689730 0.052 Uiso 1 1 calc R . . . .
C33 C 0.3111(5) 0.6299(5) 0.8749(3) 0.0374(11) Uani 1 1 d . . . . .
H33 H 0.328921 0.564686 0.880476 0.045 Uiso 1 1 calc R . . . .
C27 C 0.9404(5) 0.8377(5) 0.7111(4) 0.0468(14) Uani 1 1 d . . . . .
H27 H 0.915361 0.886630 0.742226 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7256(5) 0.3236(4) 0.7998(3) 0.0359(11) Uani 1 1 d . . . . .
H20 H 0.657105 0.251313 0.776805 0.043 Uiso 1 1 calc R . . . .
C32 C 0.2754(5) 0.6724(5) 0.9427(4) 0.0449(13) Uani 1 1 d . . . . .
H32 H 0.268969 0.636591 0.994694 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2492(5) 0.7671(5) 0.9348(4) 0.0457(13) Uani 1 1 d . . . . .
H31 H 0.225476 0.796938 0.981659 0.055 Uiso 1 1 calc R . . . .
C17 C 0.9247(5) 0.5328(5) 0.8655(4) 0.0421(13) Uani 1 1 d . . . . .
H17 H 0.994114 0.604728 0.888121 0.050 Uiso 1 1 calc R . . . .
C39 C 0.1286(5) 0.4524(5) 0.6903(4) 0.0475(14) Uani 1 1 d . . . . .
H39 H 0.107149 0.515481 0.695727 0.057 Uiso 1 1 calc R . . . .
C10 C 0.8829(5) 0.7448(4) 0.9131(4) 0.0402(12) Uani 1 1 d . . . . .
C44 C 0.3792(5) 0.8284(5) 0.5246(4) 0.0429(13) Uani 1 1 d . . . . .
H44 H 0.410926 0.908455 0.521070 0.051 Uiso 1 1 calc R . . . .
N5 N 0.5847(5) 0.7037(6) 0.9641(3) 0.0692(17) Uani 1 1 d . . . . .
C30 C 0.2573(5) 0.8177(5) 0.8601(4) 0.0463(14) Uani 1 1 d . . . . .
H30 H 0.238237 0.882300 0.854895 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7279(5) 0.9965(5) 0.6855(4) 0.0507(15) Uani 1 1 d . . . . .
H3 H 0.754675 1.075456 0.704320 0.061 Uiso 1 1 calc R . . . .
C2 C 0.7217(5) 0.9477(5) 0.6064(4) 0.0523(16) Uani 1 1 d . . . . .
H2 H 0.742572 0.987355 0.557430 0.063 Uiso 1 1 calc R . . . .
C5 C 0.6118(5) 0.8033(6) 0.9294(4) 0.0556(17) Uani 1 1 d . . . . .
C36 C 0.1876(5) 0.2680(5) 0.6737(4) 0.0472(14) Uani 1 1 d . . . . .
H36 H 0.207824 0.204236 0.668255 0.057 Uiso 1 1 calc R . . . .
C38 C 0.0338(5) 0.3419(5) 0.6743(4) 0.0538(15) Uani 1 1 d . . . . .
H38 H -0.052495 0.329437 0.669364 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8393(5) 0.3284(4) 0.8455(4) 0.0387(12) Uani 1 1 d . . . . .
H19 H 0.848875 0.259720 0.854538 0.046 Uiso 1 1 calc R . . . .
C43 C 0.3216(6) 0.7511(5) 0.4490(4) 0.0498(14) Uani 1 1 d . . . . .
H43 H 0.316468 0.777898 0.393386 0.060 Uiso 1 1 calc R . . . .
C11 C 0.9920(5) 0.8487(5) 0.9283(4) 0.0511(15) Uani 1 1 d . . . . .
H11 H 1.026925 0.883048 0.880784 0.061 Uiso 1 1 calc R . . . .
C18 C 0.9388(5) 0.4332(5) 0.8778(4) 0.0443(13) Uani 1 1 d . . . . .
H18 H 1.017667 0.436861 0.908814 0.053 Uiso 1 1 calc R . . . .
C41 C 0.2802(5) 0.5956(5) 0.5350(4) 0.0426(13) Uani 1 1 d . . . . .
H41 H 0.244092 0.515364 0.537833 0.051 Uiso 1 1 calc R . . . .
N6 N 0.5716(6) 0.7265(6) 1.0441(4) 0.0701(16) Uani 1 1 d . . . . .
C15 C 0.8346(6) 0.6957(6) 0.9839(4) 0.0494(14) Uani 1 1 d . . . . .
H15 H 0.761747 0.624272 0.974550 0.059 Uiso 1 1 calc R . . . .
C42 C 0.2723(6) 0.6362(6) 0.4551(4) 0.0537(15) Uani 1 1 d . . . . .
H42 H 0.231881 0.583369 0.403174 0.064 Uiso 1 1 calc R . . . .
C37 C 0.0629(5) 0.2503(5) 0.6656(4) 0.0495(14) Uani 1 1 d . . . . .
H37 H -0.002996 0.174549 0.653883 0.059 Uiso 1 1 calc R . . . .
C24 C 1.0092(5) 0.6967(5) 0.6170(4) 0.0526(15) Uani 1 1 d . . . . .
H24 H 1.031907 0.647609 0.583966 0.063 Uiso 1 1 calc R . . . .
C26 C 1.0121(6) 0.8791(6) 0.6500(5) 0.0610(18) Uani 1 1 d . . . . .
H26 H 1.038804 0.957285 0.640844 0.073 Uiso 1 1 calc R . . . .
O2 O 0.4926(5) 1.0615(5) 0.6791(6) 0.132(3) Uani 1 1 d . . . . .
C7 C 0.5913(6) 0.8297(6) 1.0582(4) 0.0621(18) Uani 1 1 d . . . . .
H7 H 0.591925 0.864710 1.112955 0.075 Uiso 1 1 calc R . . . .
C25 C 1.0462(6) 0.8094(6) 0.6014(5) 0.0589(17) Uani 1 1 d . . . . .
H25 H 1.094203 0.838382 0.558048 0.071 Uiso 1 1 calc R . . . .
C12 C 1.0490(6) 0.9014(6) 1.0142(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 1.123158 0.971857 1.025024 0.077 Uiso 1 1 calc R . . . .
C1 C 0.6589(6) 0.7458(6) 0.5377(4) 0.0607(17) Uani 1 1 d . . . . .
H1A H 0.713151 0.706290 0.555438 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.679438 0.781691 0.484986 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.569347 0.690387 0.525235 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.9999(7) 0.8534(7) 1.0818(5) 0.069(2) Uani 1 1 d . . . . .
H13 H 1.039877 0.890943 1.139662 0.083 Uiso 1 1 calc R . . . .
C9 C 0.5656(6) 0.5494(5) 0.6602(4) 0.0501(14) Uani 1 1 d . . . . .
O5 O 0.3228(7) 1.0415(5) 0.7421(3) 0.119(3) Uani 1 1 d . . . . .
C6 C 0.6122(8) 0.8870(7) 0.9849(5) 0.079(2) Uani 1 1 d . U . . .
H6 H 0.623562 0.962896 0.976309 0.095 Uiso 1 1 calc R . . . .
C14 C 0.8935(7) 0.7515(7) 1.0689(5) 0.0653(19) Uani 1 1 d . . . . .
H14 H 0.859896 0.718993 1.117357 0.078 Uiso 1 1 calc R . . . .
C8 C 0.5416(10) 0.6372(11) 1.1037(6) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.464461 0.569646 1.075022 0.166 Uiso 1 1 calc GR . . . .
H8B H 0.527564 0.666987 1.157558 0.166 Uiso 1 1 calc GR . . . .
H8C H 0.612764 0.615674 1.118172 0.166 Uiso 1 1 calc GR . . . .
H H 0.557(3) 0.581(3) 0.8308(17) 0.001 Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P1 169.40(5) . . ?
P2 Ru1 H 86.4(13) . . ?
P1 Ru1 H 84.1(13) . . ?
N4 Ru1 P2 90.70(11) . . ?
N4 Ru1 P1 93.72(11) . . ?
N4 Ru1 H 89.0(12) . . ?
N2 Ru1 P2 95.33(11) . . ?
N2 Ru1 P1 95.18(11) . . ?
N2 Ru1 N4 72.80(16) . . ?
N2 Ru1 H 161.7(12) . . ?
C9 Ru1 P2 88.41(18) . . ?
C9 Ru1 P1 89.06(18) . . ?
C9 Ru1 N4 169.0(2) . . ?
C9 Ru1 N2 96.4(2) . . ?
C9 Ru1 H 101.9(12) . . ?
C28 P2 Ru1 114.04(15) . . ?
C34 P2 Ru1 119.12(15) . . ?
C34 P2 C28 100.1(2) . . ?
C40 P2 Ru1 110.87(15) . . ?
C40 P2 C28 108.7(2) . . ?
C40 P2 C34 102.9(2) . . ?
C22 P1 Ru1 112.48(16) . . ?
C22 P1 C16 102.8(2) . . ?
C22 P1 C10 107.4(3) . . ?
C16 P1 Ru1 117.97(16) . . ?
C16 P1 C10 99.6(2) . . ?
C10 P1 Ru1 115.05(16) . . ?
O3 Cl1 O4 110.5(3) . . ?
O2 Cl1 O4 109.1(3) . . ?
O2 Cl1 O3 110.2(4) . . ?
O2 Cl1 O5 111.6(5) . . ?
O5 Cl1 O4 110.1(4) . . ?
O5 Cl1 O3 105.3(4) . . ?
N3 N4 Ru1 121.2(3) . . ?
N3 N4 C5 112.9(5) . . ?
C5 N4 Ru1 125.9(4) . . ?
N1 N2 Ru1 141.1(4) . . ?
N1 N2 C4 104.7(4) . . ?
C4 N2 Ru1 114.2(3) . . ?
N4 N3 C4 112.1(4) . . ?
C29 C28 P2 125.0(4) . . ?
C33 C28 P2 116.2(4) . . ?
C33 C28 C29 118.7(5) . . ?
N2 N1 C2 110.3(5) . . ?
N2 N1 C1 120.5(5) . . ?
C2 N1 C1 129.1(5) . . ?
N2 C4 N3 119.7(4) . . ?
N2 C4 C3 111.6(5) . . ?
N3 C4 C3 128.7(5) . . ?
C35 C34 P2 123.7(4) . . ?
C35 C34 C39 118.5(4) . . ?
C39 C34 P2 117.8(4) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(5) . . ?
C36 C35 H35 119.8 . . ?
C23 C22 P1 121.4(4) . . ?
C23 C22 C27 117.2(5) . . ?
C27 C22 P1 121.2(4) . . ?
C21 C16 P1 123.0(4) . . ?
C21 C16 C17 118.5(4) . . ?
C17 C16 P1 118.5(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C40 121.2(5) . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C45 C40 P2 121.0(4) . . ?
C45 C40 C41 117.7(5) . . ?
C41 C40 P2 120.6(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.7(5) . . ?
C32 C33 H33 119.7 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(6) . . ?
C26 C27 H27 119.6 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C11 C10 P1 124.1(5) . . ?
C15 C10 P1 116.6(4) . . ?
C15 C10 C11 119.3(5) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
N6 N5 C5 104.6(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C4 C3 H3 128.0 . . ?
C2 C3 C4 104.0(5) . . ?
C2 C3 H3 128.0 . . ?
N1 C2 H2 125.3 . . ?
C3 C2 N1 109.4(5) . . ?
C3 C2 H2 125.3 . . ?
N5 C5 N4 117.3(6) . . ?
N5 C5 C6 112.5(6) . . ?
C6 C5 N4 130.1(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
N5 N6 C8 120.8(8) . . ?
C7 N6 N5 110.3(6) . . ?
C7 N6 C8 128.9(7) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 119.9(6) . . ?
C14 C15 H15 120.0 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C25 C26 H26 119.4 . . ?
N6 C7 H7 123.7 . . ?
N6 C7 C6 112.6(6) . . ?
C6 C7 H7 123.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25 120.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(6) . . ?
C14 C13 H13 119.3 . . ?
O1 C9 Ru1 177.1(5) . . ?
C5 C6 C7 99.8(7) . . ?
C5 C6 H6 130.1 . . ?
C7 C6 H6 130.1 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14 120.2 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.3634(12) . ?
Ru1 P1 2.3640(12) . ?
Ru1 N4 2.126(4) . ?
Ru1 N2 2.120(4) . ?
Ru1 C9 1.884(7) . ?
Ru1 H 1.596(18) . ?
P2 C28 1.832(5) . ?
P2 C34 1.828(5) . ?
P2 C40 1.817(5) . ?
P1 C22 1.823(5) . ?
P1 C16 1.828(5) . ?
P1 C10 1.841(5) . ?
Cl1 O4 1.417(4) . ?
Cl1 O3 1.417(5) . ?
Cl1 O2 1.395(6) . ?
Cl1 O5 1.400(6) . ?
N4 N3 1.279(6) . ?
N4 C5 1.423(7) . ?
N2 N1 1.340(6) . ?
N2 C4 1.353(7) . ?
N3 C4 1.367(7) . ?
C28 C29 1.391(7) . ?
C28 C33 1.390(7) . ?
N1 C2 1.361(8) . ?
N1 C1 1.439(8) . ?
C4 C3 1.395(7) . ?
C34 C35 1.382(7) . ?
C34 C39 1.405(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(7) . ?
C22 C23 1.395(8) . ?
C22 C27 1.400(7) . ?
C16 C21 1.384(7) . ?
C16 C17 1.398(7) . ?
C45 H45 0.9500 . ?
C45 C40 1.395(7) . ?
C45 C44 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(7) . ?
C40 C41 1.403(7) . ?
O1 C9 1.184(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.368(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.359(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(8) . ?
C10 C11 1.400(8) . ?
C10 C15 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.386(8) . ?
N5 C5 1.350(9) . ?
N5 N6 1.323(8) . ?
C30 H30 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.343(9) . ?
C2 H2 0.9500 . ?
C5 C6 1.357(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.366(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(9) . ?
C18 H18 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.377(8) . ?
N6 C7 1.256(9) . ?
N6 C8 1.480(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.397(9) . ?
C42 H42 0.9500 . ?
C37 H37 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.380(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.378(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(10) . ?
C25 H25 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.345(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.370(11) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C28 C29 106.6(4) . . . . ?
Ru1 P2 C28 C33 -71.3(4) . . . . ?
Ru1 P2 C34 C35 -13.2(5) . . . . ?
Ru1 P2 C34 C39 169.5(4) . . . . ?
Ru1 P2 C40 C45 -67.3(4) . . . . ?
Ru1 P2 C40 C41 103.0(4) . . . . ?
Ru1 P1 C22 C23 -110.0(4) . . . . ?
Ru1 P1 C22 C27 63.7(5) . . . . ?
Ru1 P1 C16 C21 14.8(5) . . . . ?
Ru1 P1 C16 C17 -167.4(4) . . . . ?
Ru1 P1 C10 C11 -111.6(4) . . . . ?
Ru1 P1 C10 C15 69.8(4) . . . . ?
Ru1 N4 N3 C4 -0.4(5) . . . . ?
Ru1 N4 C5 N5 9.9(7) . . . . ?
Ru1 N4 C5 C6 -167.9(6) . . . . ?
Ru1 N2 N1 C2 179.5(4) . . . . ?
Ru1 N2 N1 C1 0.8(8) . . . . ?
Ru1 N2 C4 N3 -0.7(5) . . . . ?
Ru1 N2 C4 C3 179.6(3) . . . . ?
P2 C28 C29 C30 -177.1(4) . . . . ?
P2 C28 C33 C32 177.3(4) . . . . ?
P2 C34 C35 C36 -177.5(4) . . . . ?
P2 C34 C39 C38 177.8(5) . . . . ?
P2 C40 C41 C42 -169.3(4) . . . . ?
P1 C22 C23 C24 173.8(4) . . . . ?
P1 C22 C27 C26 -175.5(5) . . . . ?
P1 C16 C21 C20 178.4(4) . . . . ?
P1 C16 C17 C18 -178.5(4) . . . . ?
P1 C10 C11 C12 -179.4(4) . . . . ?
P1 C10 C15 C14 -179.9(4) . . . . ?
N4 N3 C4 N2 0.7(6) . . . . ?
N4 N3 C4 C3 -179.6(5) . . . . ?
N4 C5 C6 C7 -178.3(6) . . . . ?
N2 N1 C2 C3 1.0(6) . . . . ?
N2 C4 C3 C2 1.1(6) . . . . ?
N3 N4 C5 N5 -172.1(5) . . . . ?
N3 N4 C5 C6 10.1(9) . . . . ?
N3 C4 C3 C2 -178.6(5) . . . . ?
C28 P2 C34 C35 -138.2(4) . . . . ?
C28 P2 C34 C39 44.6(5) . . . . ?
C28 P2 C40 C45 58.8(4) . . . . ?
C28 P2 C40 C41 -130.9(4) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C28 C33 C32 C31 0.1(8) . . . . ?
N1 N2 C4 N3 179.2(4) . . . . ?
N1 N2 C4 C3 -0.6(5) . . . . ?
C4 N2 N1 C2 -0.2(5) . . . . ?
C4 N2 N1 C1 -178.9(5) . . . . ?
C4 C3 C2 N1 -1.2(6) . . . . ?
C34 P2 C28 C29 -125.1(4) . . . . ?
C34 P2 C28 C33 57.1(4) . . . . ?
C34 P2 C40 C45 164.3(4) . . . . ?
C34 P2 C40 C41 -25.4(4) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C34 C39 C38 C37 -0.6(10) . . . . ?
C29 C28 C33 C32 -0.7(7) . . . . ?
C35 C34 C39 C38 0.4(9) . . . . ?
C35 C36 C37 C38 -0.6(10) . . . . ?
C22 P1 C16 C21 -109.6(4) . . . . ?
C22 P1 C16 C17 68.2(5) . . . . ?
C22 P1 C10 C11 14.5(5) . . . . ?
C22 P1 C10 C15 -164.2(4) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C22 C27 C26 C25 2.4(9) . . . . ?
C16 P1 C22 C23 18.0(5) . . . . ?
C16 P1 C22 C27 -168.3(4) . . . . ?
C16 P1 C10 C11 121.3(4) . . . . ?
C16 P1 C10 C15 -57.4(4) . . . . ?
C16 C21 C20 C19 0.1(8) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C45 C40 C41 C42 1.2(8) . . . . ?
C45 C44 C43 C42 2.3(9) . . . . ?
C21 C16 C17 C18 -0.7(8) . . . . ?
C21 C20 C19 C18 -0.7(8) . . . . ?
C40 P2 C28 C29 -17.7(5) . . . . ?
C40 P2 C28 C33 164.5(4) . . . . ?
C40 P2 C34 C35 109.8(4) . . . . ?
C40 P2 C34 C39 -67.4(5) . . . . ?
C40 C45 C44 C43 -2.0(8) . . . . ?
C40 C41 C42 C43 -1.0(9) . . . . ?
C23 C22 C27 C26 -1.5(8) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C33 C28 C29 C30 0.7(7) . . . . ?
C33 C32 C31 C30 0.6(8) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
C27 C26 C25 C24 -1.6(10) . . . . ?
C20 C19 C18 C17 0.7(9) . . . . ?
C32 C31 C30 C29 -0.7(9) . . . . ?
C17 C16 C21 C20 0.6(8) . . . . ?
C39 C34 C35 C36 -0.3(8) . . . . ?
C39 C38 C37 C36 0.8(10) . . . . ?
C10 P1 C22 C23 122.4(4) . . . . ?
C10 P1 C22 C27 -63.8(5) . . . . ?
C10 P1 C16 C21 140.0(4) . . . . ?
C10 P1 C16 C17 -42.3(5) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C10 C15 C14 C13 -1.2(9) . . . . ?
C44 C45 C40 P2 170.8(4) . . . . ?
C44 C45 C40 C41 0.2(7) . . . . ?
C44 C43 C42 C41 -0.8(10) . . . . ?
N5 C5 C6 C7 3.8(8) . . . . ?
N5 N6 C7 C6 4.1(9) . . . . ?
C5 N4 N3 C4 -178.5(4) . . . . ?
C5 N5 N6 C7 -1.4(7) . . . . ?
C5 N5 N6 C8 -179.8(6) . . . . ?
C11 C10 C15 C14 1.4(8) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
N6 N5 C5 N4 -179.9(5) . . . . ?
N6 N5 C5 C6 -1.8(8) . . . . ?
N6 C7 C6 C5 -4.8(9) . . . . ?
C15 C10 C11 C12 -0.8(8) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C1 N1 C2 C3 179.5(5) . . . . ?
C8 N6 C7 C6 -177.7(7) . . . . ?
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 27.0 0.3 ?
2 0.137 0.073 0.809 12.6 0.3 ?
3 -0.137 0.927 0.191 12.6 0.3 ?
4 0.419 0.928 0.132 18.6 0.7 ?
5 0.581 0.072 0.868 18.6 0.7 ?
