# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pzsa-twin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2487602'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Frederic Dallemer'
;Aix Marseiller University 
France
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 N6 O'
_chemical_formula_sum            'C17 H12 N6 O'
_chemical_formula_weight         316.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c17 h12 n6 o1'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.1604(4)
_cell_length_b                   10.9530(3)
_cell_length_c                   24.0390(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.217(3)
_cell_angle_gamma                90
_cell_volume                     2933.89(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.3150
_cell_measurement_theta_min      5.6570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.0324
-2 1 0 0.0635
0 0 -1 0.0540
0 0 1 0.0243
-2 -2 -1 0.0578
2 2 1 0.0365
-1 1 -2 0.0666
1 -1 2 0.0343
0 -2 -1 0.0554
0 2 1 0.0759
0 -1 1 0.0511
-2 -1 -2 0.0596
2 1 -2 0.0532
-2 -1 2 0.0532
1 -1 -1 0.0395
0 1 -2 0.0654
1 0 -2 0.0494

_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.078
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
1.9989 -0.9989 0.0007 -0.0491 0.1884 -0.2412
-1.9989 0.9989 -0.0007 0.0491 -0.1884 0.2412
-0.0004 0.0001 -0.9989 -0.0313 0.0385 0.0406
0.0004 -0.0001 0.9989 0.0313 -0.0385 -0.0406
-2.0004 -1.9967 -0.9978 -0.3377 -0.2084 0.0633
2.0004 1.9967 0.9978 0.3377 0.2084 -0.0633
-1.0001 0.9989 -1.9986 0.0212 -0.0074 0.2383
1.0001 -0.9989 1.9986 -0.0212 0.0074 -0.2383
-0.0011 -1.9971 -0.9977 -0.2683 -0.0005 -0.1051
0.0011 1.9971 0.9977 0.2683 0.0005 0.1051
0.0001 -0.9987 0.9996 -0.0872 -0.0580 -0.1134
-2.0004 -0.9981 -1.9974 -0.2505 -0.1503 0.1768
1.9987 0.9984 -1.9984 0.1254 0.3044 -0.0143
-1.9987 -0.9984 1.9984 -0.1254 -0.3044 0.0143
0.9989 -0.9987 -0.9983 -0.1151 0.1230 -0.1164
-0.0005 0.9988 -1.9985 0.0559 0.0966 0.1541
0.9988 -0.0000 -1.9978 -0.0278 0.1810 -0.0030

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5175
_diffrn_reflns_point_group_measured_fraction_full 0.656
_diffrn_reflns_point_group_measured_fraction_max 0.646
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.221
_diffrn_reflns_theta_min         3.683
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  14.00   1.00    5.00    --    0.00 -80.00 127.00   34
  2  ω     -8.00  38.00   1.00    5.00    --    0.00  80.00-108.00   46
  3  ω     18.00  43.00   1.00    5.00    --    0.00 -80.00 127.00   25
  4  ω    -99.00  41.00   1.00   15.00    --  -54.34  80.00-108.00  140
  5  ω    104.00 130.00   1.00   15.00    --   54.34  80.00-108.00   26
  6  ω     42.00 151.00   1.00   20.00    --  108.68 -80.00 127.00  109
  7  ω    104.00 166.00   1.00   20.00    --  108.68  80.00-108.00   62
  8  ω     98.00 141.00   1.00   15.00    --   54.34 125.00 150.00   43
  9  ω      3.00  37.00   1.00   15.00    --   54.34 -80.00 127.00   34
 10  ω    103.00 151.00   1.00   15.00    --   54.34  77.00 -60.00   48
 11  ω    103.00 157.00   1.00   15.00    --   54.34  77.00-150.00   54
 12  ω     27.00 112.00   1.00   15.00    --   54.34-125.00   0.00   85
 13  ω     23.00 144.00   1.00   15.00    --   54.34  45.00   0.00  121
 14  ω     61.00 131.00   1.00   20.00    --  108.68  38.00  60.00   70
 15  ω     63.00 146.00   1.00   20.00    --  108.68 178.00  30.00   83
 16  ω     83.00 164.00   1.00   20.00    --  108.68  38.00   0.00   81
 17  ω     48.00 151.00   1.00   20.00    --  108.68 -38.00  90.00  103
 18  ω     25.00 109.00   1.00   20.00    --  108.68-111.00  60.00   84
 19  ω     39.00 107.00   1.00   20.00    --  108.68-111.00 150.00   68
 20  ω     74.00 177.00   1.00   20.00    --  108.68  50.00 -60.00  103
 21  ω    135.00 160.00   1.00   20.00    --  108.68  38.00  60.00   25
 22  ω     62.00 131.00   1.00   20.00    --  108.68 178.00-180.00   69
 23  ω    103.00 175.00   1.00   20.00    --  108.68  77.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0347370000
_diffrn_orient_matrix_UB_12      0.1186697000
_diffrn_orient_matrix_UB_13      0.0313053000
_diffrn_orient_matrix_UB_21      0.1039894000
_diffrn_orient_matrix_UB_22      0.0194707000
_diffrn_orient_matrix_UB_23      -0.0386100000
_diffrn_orient_matrix_UB_31      -0.0842155000
_diffrn_orient_matrix_UB_32      0.0729421000
_diffrn_orient_matrix_UB_33      -0.0406132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.312
_reflns_Friedel_fraction_full    0.316
_reflns_Friedel_fraction_max     0.308
_reflns_number_gt                3963
_reflns_number_total             5175
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2614
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.684(3)
 0.316(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C4A(H4A), C15B(H15B), C3B(H3B), C14A(H14A), C2A(H2A), C5B(H5B),
 C13B(H13B), C8A(H8A), C10A(H10A), C2B(H2B), C10B(H10B), C7B(H7B), C7A(H7A),
 C8B(H8B), C13A(H13A), C5A(H5A), C1(H1), C15A(H15A), C14B(H14B), C4B(H4B),
 C12B(H12B)
3.b Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N4A N 0.0262(9) 0.1745(8) 0.5914(4) 0.048(2) Uani 1 1 d . . . . .
O1A O 0.0228(7) 0.7518(7) 0.3380(3) 0.0497(18) Uani 1 1 d . . . . .
H1A H 0.021521 0.721597 0.369188 0.075 Uiso 1 1 calc R U . . .
N1A N 0.1484(9) 0.6782(9) 0.4296(4) 0.045(2) Uani 1 1 d . . . . .
O1B O 0.9797(7) 0.4994(7) 0.6556(3) 0.0476(17) Uani 1 1 d . . . . .
H1B H 0.957412 0.549373 0.631802 0.071 Uiso 1 1 calc R U . . .
N3A N 0.1052(8) 0.2680(7) 0.5910(3) 0.0374(17) Uani 1 1 d . . . . .
C1B C 0.8958(9) 0.4137(10) 0.6596(3) 0.032(2) Uani 1 1 d . . . . .
C12A C 0.3801(11) 0.4095(12) 0.6570(5) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.430969 0.475861 0.653039 0.055 Uiso 1 1 calc R U . . .
C11B C 0.7279(9) 0.8593(10) 0.3735(4) 0.032(2) Uani 1 1 d . . . . .
C4A C 0.2759(12) 1.0264(11) 0.3232(6) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.328214 1.091558 0.319445 0.060 Uiso 1 1 calc R U . . .
N3B N 0.8974(8) 0.9825(8) 0.4023(3) 0.0366(17) Uani 1 1 d . . . . .
N2B N 0.8204(10) 0.6382(9) 0.5151(4) 0.051(2) Uani 1 1 d . . . . .
C15B C 0.7728(11) 1.0360(9) 0.3182(5) 0.040(2) Uani 1 1 d . . . . .
H15B H 0.820910 1.103128 0.311527 0.047 Uiso 1 1 calc R U . . .
C3B C 0.8206(12) 0.2387(13) 0.7094(5) 0.051(3) Uani 1 1 d . . . . .
H3B H 0.828800 0.184421 0.739095 0.061 Uiso 1 1 calc R U . . .
N1B N 0.8562(9) 0.5727(8) 0.5640(4) 0.0429(19) Uani 1 1 d . . . . .
C14A C 0.3260(13) 0.2344(13) 0.7096(5) 0.053(3) Uani 1 1 d . . . . .
H14A H 0.343014 0.183295 0.739923 0.064 Uiso 1 1 calc R U . . .
C16A C 0.2040(10) 0.2899(10) 0.6280(4) 0.036(2) Uani 1 1 d . . . . .
C2A C 0.0979(11) 0.9181(11) 0.2926(4) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.033523 0.909123 0.266641 0.051 Uiso 1 1 calc R U . . .
N2A N 0.1828(10) 0.6107(10) 0.4771(4) 0.051(2) Uani 1 1 d . . . . .
C6A C 0.2096(9) 0.8488(10) 0.3728(4) 0.035(2) Uani 1 1 d . . . . .
N6B N 1.0235(8) 0.9569(8) 0.4741(4) 0.046(2) Uani 1 1 d . . . . .
C5B C 0.7147(11) 0.3089(12) 0.6255(4) 0.045(3) Uani 1 1 d . . . . .
H5B H 0.651299 0.300192 0.599031 0.054 Uiso 1 1 calc R U . . .
N5A N -0.0476(9) 0.1934(8) 0.5486(4) 0.051(2) Uani 1 1 d . . . . .
C13B C 0.6023(11) 0.9123(11) 0.2932(5) 0.045(3) Uani 1 1 d . . . . .
H13B H 0.536216 0.896209 0.268989 0.054 Uiso 1 1 calc R U . . .
C9B C 0.8546(9) 0.8054(9) 0.4572(4) 0.037(2) Uani 1 1 d . . . . .
C8A C 0.1173(10) 0.5223(10) 0.4867(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.049909 0.505302 0.463488 0.049 Uiso 1 1 calc R U . . .
C17A C 0.0760(9) 0.3398(9) 0.5462(4) 0.038(2) Uani 1 1 d . . . . .
N4B N 0.9776(9) 1.0756(8) 0.4016(4) 0.046(2) Uani 1 1 d . . . . .
C10A C 0.2501(11) 0.4689(11) 0.5716(4) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.299061 0.535671 0.565395 0.049 Uiso 1 1 calc R U . . .
C11A C 0.2763(9) 0.3889(11) 0.6175(4) 0.035(2) Uani 1 1 d . . . . .
C17B C 0.9247(9) 0.9109(8) 0.4465(4) 0.036(2) Uani 1 1 d . . . . .
C2B C 0.9024(11) 0.3280(10) 0.7035(4) 0.042(3) Uani 1 1 d . . . . .
H2B H 0.966550 0.333193 0.729756 0.050 Uiso 1 1 calc R U . . .
N5B N 1.0519(9) 1.0589(9) 0.4437(4) 0.052(2) Uani 1 1 d . . . . .
C9A C 0.1484(8) 0.4446(9) 0.5356(4) 0.0360(19) Uani 1 1 d . . . . .
N6A N -0.0201(9) 0.2939(8) 0.5205(4) 0.047(2) Uani 1 1 d . . . . .
C10B C 0.7578(10) 0.7822(10) 0.4219(5) 0.040(2) Uani 1 1 d . . . . .
H10B H 0.709398 0.715327 0.428709 0.048 Uiso 1 1 calc R U . . .
C7B C 0.7791(10) 0.4838(10) 0.5721(4) 0.037(2) Uani 1 1 d . . . . .
H7B H 0.712591 0.474162 0.547385 0.045 Uiso 1 1 calc R U . . .
C7A C 0.2263(13) 0.7672(11) 0.4214(5) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.291908 0.778180 0.446541 0.059 Uiso 1 1 calc R U . . .
C6B C 0.7964(9) 0.4029(10) 0.6177(4) 0.035(2) Uani 1 1 d . . . . .
C8B C 0.8856(9) 0.7308(10) 0.5050(4) 0.038(2) Uani 1 1 d . . . . .
H8B H 0.952387 0.749621 0.528288 0.045 Uiso 1 1 calc R U . . .
C13A C 0.3995(13) 0.3266(12) 0.7001(4) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.467723 0.336006 0.723752 0.060 Uiso 1 1 calc R U . . .
C5A C 0.2958(11) 0.9431(12) 0.3673(5) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.362805 0.949491 0.391962 0.056 Uiso 1 1 calc R U . . .
C1 C 0.1831(10) 1.0124(9) 0.2871(4) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.173474 1.066212 0.257279 0.044 Uiso 1 1 calc R U . . .
C16B C 0.8012(9) 0.9616(10) 0.3641(4) 0.033(2) Uani 1 1 d . . . . .
C1A C 0.1130(10) 0.8394(9) 0.3377(4) 0.036(2) Uani 1 1 d . . . . .
C15A C 0.2194(11) 0.2122(12) 0.6736(4) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.165276 0.150225 0.680474 0.053 Uiso 1 1 calc R U . . .
C14B C 0.6799(10) 1.0132(10) 0.2844(4) 0.039(2) Uani 1 1 d . . . . .
H14B H 0.663904 1.063837 0.253813 0.047 Uiso 1 1 calc R U . . .
C4B C 0.7203(12) 0.2287(12) 0.6690(5) 0.052(3) Uani 1 1 d . . . . .
H4B H 0.661447 0.169541 0.672562 0.062 Uiso 1 1 calc R U . . .
C12B C 0.6293(9) 0.8395(10) 0.3390(4) 0.036(2) Uani 1 1 d . . . . .
H12B H 0.578443 0.775072 0.346543 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N4A N3A 1.352(12) . ?
N4A N5A 1.299(13) . ?
O1A H1A 0.8200 . ?
O1A C1A 1.391(13) . ?
N1A N2A 1.397(12) . ?
N1A C7A 1.329(16) . ?
O1B H1B 0.8200 . ?
O1B C1B 1.333(13) . ?
N3A C16A 1.398(14) . ?
N3A C17A 1.358(12) . ?
C1B C2B 1.411(12) . ?
C1B C6B 1.462(13) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.473(15) . ?
C12A C13A 1.387(15) . ?
C11B C10B 1.461(15) . ?
C11B C16B 1.413(13) . ?
C11B C12B 1.358(14) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.406(18) . ?
C4A C1 1.322(18) . ?
N3B N4B 1.358(12) . ?
N3B C17B 1.342(12) . ?
N3B C16B 1.391(13) . ?
N2B N1B 1.415(12) . ?
N2B C8B 1.280(14) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.394(15) . ?
C15B C14B 1.305(17) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.350(18) . ?
C3B C4B 1.444(18) . ?
N1B C7B 1.321(14) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.328(19) . ?
C14A C15A 1.452(17) . ?
C16A C11A 1.383(16) . ?
C16A C15A 1.391(16) . ?
C2A H2A 0.9300 . ?
C2A C1 1.415(16) . ?
C2A C1A 1.388(15) . ?
N2A C8A 1.243(15) . ?
C6A C7A 1.475(15) . ?
C6A C5A 1.423(16) . ?
C6A C1A 1.335(15) . ?
N6B C17B 1.351(13) . ?
N6B N5B 1.381(12) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.395(17) . ?
C5B C4B 1.364(18) . ?
N5A N6A 1.337(12) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.427(17) . ?
C13B C12B 1.379(15) . ?
C9B C17B 1.427(13) . ?
C9B C10B 1.360(15) . ?
C9B C8B 1.435(13) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.477(13) . ?
C17A C9A 1.434(13) . ?
C17A N6A 1.308(13) . ?
N4B N5B 1.286(14) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.427(14) . ?
C10A C9A 1.412(15) . ?
C2B H2B 0.9300 . ?
C10B H10B 0.9300 . ?
C7B H7B 0.9300 . ?
C7B C6B 1.414(13) . ?
C7A H7A 0.9300 . ?
C8B H8B 0.9300 . ?
C13A H13A 0.9300 . ?
C5A H5A 0.9300 . ?
C1 H1 0.9300 . ?
C15A H15A 0.9300 . ?
C14B H14B 0.9300 . ?
C4B H4B 0.9300 . ?
C12B H12B 0.9300 . ?

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
N5A N4A N3A 104.9(8) . . ?
C1A O1A H1A 109.5 . . ?
C7A N1A N2A 110.9(9) . . ?
C1B O1B H1B 109.5 . . ?
N4A N3A C16A 128.0(9) . . ?
N4A N3A C17A 108.6(8) . . ?
C17A N3A C16A 123.4(9) . . ?
O1B C1B C2B 121.0(9) . . ?
O1B C1B C6B 121.1(8) . . ?
C2B C1B C6B 117.8(9) . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A H12A 121.1 . . ?
C13A C12A C11A 117.7(11) . . ?
C16B C11B C10B 118.5(9) . . ?
C12B C11B C10B 122.3(9) . . ?
C12B C11B C16B 119.1(10) . . ?
C5A C4A H4A 119.8 . . ?
C1 C4A H4A 119.8 . . ?
C1 C4A C5A 120.3(10) . . ?
N4B N3B C16B 126.8(8) . . ?
C17B N3B N4B 109.1(8) . . ?
C17B N3B C16B 124.0(9) . . ?
C8B N2B N1B 115.1(9) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C14B C15B C16B 121.3(10) . . ?
C2B C3B H3B 120.4 . . ?
C2B C3B C4B 119.2(11) . . ?
C4B C3B H3B 120.4 . . ?
C7B N1B N2B 109.9(9) . . ?
C13A C14A H14A 119.4 . . ?
C13A C14A C15A 121.2(12) . . ?
C15A C14A H14A 119.4 . . ?
C11A C16A N3A 117.8(9) . . ?
C11A C16A C15A 125.1(10) . . ?
C15A C16A N3A 117.0(10) . . ?
C1 C2A H2A 120.9 . . ?
C1A C2A H2A 120.9 . . ?
C1A C2A C1 118.2(10) . . ?
C8A N2A N1A 115.2(10) . . ?
C5A C6A C7A 117.2(10) . . ?
C1A C6A C7A 121.1(10) . . ?
C1A C6A C5A 121.6(10) . . ?
C17B N6B N5B 104.3(8) . . ?
C6B C5B H5B 117.4 . . ?
C4B C5B H5B 117.4 . . ?
C4B C5B C6B 125.2(10) . . ?
N4A N5A N6A 112.3(8) . . ?
C14B C13B H13B 121.4 . . ?
C12B C13B H13B 121.4 . . ?
C12B C13B C14B 117.3(10) . . ?
C17B C9B C8B 119.7(9) . . ?
C10B C9B C17B 117.6(9) . . ?
C10B C9B C8B 122.7(10) . . ?
N2A C8A H8A 120.6 . . ?
N2A C8A C9A 118.8(10) . . ?
C9A C8A H8A 120.6 . . ?
N3A C17A C9A 119.5(9) . . ?
N6A C17A N3A 107.8(9) . . ?
N6A C17A C9A 132.8(9) . . ?
N5B N4B N3B 106.2(8) . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A H10A 120.6 . . ?
C9A C10A C11A 118.7(11) . . ?
C16A C11A C12A 116.7(9) . . ?
C16A C11A C10A 121.7(10) . . ?
C10A C11A C12A 121.6(11) . . ?
N3B C17B N6B 108.3(9) . . ?
N3B C17B C9B 120.9(8) . . ?
N6B C17B C9B 130.8(9) . . ?
C1B C2B H2B 118.2 . . ?
C3B C2B C1B 123.6(11) . . ?
C3B C2B H2B 118.2 . . ?
N4B N5B N6B 112.0(8) . . ?
C17A C9A C8A 119.5(9) . . ?
C10A C9A C8A 121.6(9) . . ?
C10A C9A C17A 118.9(9) . . ?
C17A N6A N5A 106.5(9) . . ?
C11B C10B H10B 119.1 . . ?
C9B C10B C11B 121.8(9) . . ?
C9B C10B H10B 119.1 . . ?
N1B C7B H7B 119.5 . . ?
N1B C7B C6B 121.0(9) . . ?
C6B C7B H7B 119.5 . . ?
N1A C7A C6A 120.5(11) . . ?
N1A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C5B C6B C1B 116.3(9) . . ?
C5B C6B C7B 120.4(10) . . ?
C7B C6B C1B 123.3(9) . . ?
N2B C8B C9B 119.3(9) . . ?
N2B C8B H8B 120.4 . . ?
C9B C8B H8B 120.4 . . ?
C12A C13A H13A 118.2 . . ?
C14A C13A C12A 123.7(12) . . ?
C14A C13A H13A 118.2 . . ?
C4A C5A C6A 117.5(11) . . ?
C4A C5A H5A 121.3 . . ?
C6A C5A H5A 121.3 . . ?
C4A C1 C2A 122.0(10) . . ?
C4A C1 H1 119.0 . . ?
C2A C1 H1 119.0 . . ?
N3B C16B C11B 117.2(9) . . ?
N3B C16B C15B 124.0(9) . . ?
C15B C16B C11B 118.8(10) . . ?
C2A C1A O1A 112.1(10) . . ?
C6A C1A O1A 127.5(10) . . ?
C6A C1A C2A 120.3(10) . . ?
C14A C15A H15A 122.3 . . ?
C16A C15A C14A 115.4(11) . . ?
C16A C15A H15A 122.3 . . ?
C15B C14B C13B 121.5(10) . . ?
C15B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C3B C4B H4B 121.1 . . ?
C5B C4B C3B 117.8(12) . . ?
C5B C4B H4B 121.1 . . ?
C11B C12B C13B 121.9(10) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?

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
N4A N3A C16A C11A 176.7(9) . . . . ?
N4A N3A C16A C15A -5.3(15) . . . . ?
N4A N3A C17A C9A -178.6(8) . . . . ?
N4A N3A C17A N6A 1.5(11) . . . . ?
N4A N5A N6A C17A 0.7(12) . . . . ?
N1A N2A C8A C9A 178.9(9) . . . . ?
O1B C1B C2B C3B -179.4(11) . . . . ?
O1B C1B C6B C5B 179.1(10) . . . . ?
O1B C1B C6B C7B -2.8(16) . . . . ?
N3A N4A N5A N6A 0.2(11) . . . . ?
N3A C16A C11A C12A -179.7(9) . . . . ?
N3A C16A C11A C10A 1.8(15) . . . . ?
N3A C16A C15A C14A 177.3(10) . . . . ?
N3A C17A C9A C8A 179.5(8) . . . . ?
N3A C17A C9A C10A 1.3(13) . . . . ?
N3A C17A N6A N5A -1.3(11) . . . . ?
N3B N4B N5B N6B -1.0(11) . . . . ?
N2B N1B C7B C6B 178.5(9) . . . . ?
N1B N2B C8B C9B -178.1(9) . . . . ?
N1B C7B C6B C1B 2.3(16) . . . . ?
N1B C7B C6B C5B -179.6(10) . . . . ?
C16A N3A C17A C9A -0.4(13) . . . . ?
C16A N3A C17A N6A 179.7(9) . . . . ?
N2A N1A C7A C6A 178.6(10) . . . . ?
N2A C8A C9A C17A -177.9(9) . . . . ?
N2A C8A C9A C10A 0.2(15) . . . . ?
N5A N4A N3A C16A -179.2(9) . . . . ?
N5A N4A N3A C17A -1.0(10) . . . . ?
C17A N3A C16A C11A -1.1(14) . . . . ?
C17A N3A C16A C15A 176.8(9) . . . . ?
N4B N3B C17B N6B -0.8(10) . . . . ?
N4B N3B C17B C9B -179.8(8) . . . . ?
N4B N3B C16B C11B -179.1(9) . . . . ?
N4B N3B C16B C15B 0.1(15) . . . . ?
C11A C12A C13A C14A -4(2) . . . . ?
C11A C16A C15A C14A -4.9(17) . . . . ?
C11A C10A C9A C8A -178.9(9) . . . . ?
C11A C10A C9A C17A -0.7(14) . . . . ?
C17B N3B N4B N5B 1.1(11) . . . . ?
C17B N3B C16B C11B 0.8(13) . . . . ?
C17B N3B C16B C15B 180.0(9) . . . . ?
C17B N6B N5B N4B 0.5(11) . . . . ?
C17B C9B C10B C11B 2.0(15) . . . . ?
C17B C9B C8B N2B 178.2(9) . . . . ?
C2B C1B C6B C5B 1.2(15) . . . . ?
C2B C1B C6B C7B 179.3(9) . . . . ?
C2B C3B C4B C5B 2(2) . . . . ?
N5B N6B C17B N3B 0.2(10) . . . . ?
N5B N6B C17B C9B 179.1(9) . . . . ?
C9A C17A N6A N5A 178.9(10) . . . . ?
C9A C10A C11A C12A -179.3(10) . . . . ?
C9A C10A C11A C16A -0.9(15) . . . . ?
N6A C17A C9A C8A -0.7(16) . . . . ?
N6A C17A C9A C10A -178.9(11) . . . . ?
C10B C11B C16B N3B -0.4(13) . . . . ?
C10B C11B C16B C15B -179.7(9) . . . . ?
C10B C11B C12B C13B -179.5(10) . . . . ?
C10B C9B C17B N3B -1.6(13) . . . . ?
C10B C9B C17B N6B 179.6(10) . . . . ?
C10B C9B C8B N2B 0.2(15) . . . . ?
C7A N1A N2A C8A -177.3(10) . . . . ?
C7A C6A C5A C4A -175.7(10) . . . . ?
C7A C6A C1A O1A -5.2(17) . . . . ?
C7A C6A C1A C2A 179.1(9) . . . . ?
C6B C1B C2B C3B -1.5(18) . . . . ?
C6B C5B C4B C3B -2(2) . . . . ?
C8B N2B N1B C7B 176.4(10) . . . . ?
C8B C9B C17B N3B -179.7(9) . . . . ?
C8B C9B C17B N6B 1.5(15) . . . . ?
C8B C9B C10B C11B -180.0(9) . . . . ?
C13A C12A C11A C16A 2.0(16) . . . . ?
C13A C12A C11A C10A -179.4(10) . . . . ?
C13A C14A C15A C16A 2.7(19) . . . . ?
C5A C4A C1 C2A 3.0(18) . . . . ?
C5A C6A C7A N1A 179.1(11) . . . . ?
C5A C6A C1A O1A 179.5(10) . . . . ?
C5A C6A C1A C2A 3.7(16) . . . . ?
C1 C4A C5A C6A -3.1(18) . . . . ?
C1 C2A C1A O1A 179.7(9) . . . . ?
C1 C2A C1A C6A -3.9(15) . . . . ?
C16B C11B C10B C9B -1.0(15) . . . . ?
C16B C11B C12B C13B 3.9(15) . . . . ?
C16B N3B N4B N5B -179.0(9) . . . . ?
C16B N3B C17B N6B 179.3(8) . . . . ?
C16B N3B C17B C9B 0.3(13) . . . . ?
C16B C15B C14B C13B 0.9(16) . . . . ?
C1A C2A C1 C4A 0.6(17) . . . . ?
C1A C6A C7A N1A 3.6(17) . . . . ?
C1A C6A C5A C4A -0.2(17) . . . . ?
C15A C14A C13A C12A 2(2) . . . . ?
C15A C16A C11A C12A 2.5(16) . . . . ?
C15A C16A C11A C10A -176.0(10) . . . . ?
C14B C15B C16B C11B 0.5(15) . . . . ?
C14B C15B C16B N3B -178.6(10) . . . . ?
C14B C13B C12B C11B -2.5(16) . . . . ?
C4B C3B C2B C1B 0(2) . . . . ?
C4B C5B C6B C1B 0.7(19) . . . . ?
C4B C5B C6B C7B -177.6(11) . . . . ?
C12B C11B C10B C9B -177.7(10) . . . . ?
C12B C11B C16B N3B 176.4(9) . . . . ?
C12B C11B C16B C15B -2.9(14) . . . . ?
C12B C13B C14B C15B 0.0(17) . . . . ?

_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 2.082
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.684(3) 2254 6794 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.316(3) 2228 6794 nmt -0.9998 0.0001 0.0001 -0.0000 -1.0000 -0.0001 0.2395
0.0005 0.9999

_twin_special_details            
;
Component 2 rotated by -179.9956° 
around [-0.00 0.00 1.00] (reciprocal) or [0.12 0.00 0.99] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6zhsa-cc
_database_code_depnum_ccdc_archive 'CCDC 2487603'
loop_
_audit_author_name
_audit_author_address
'Frederic Dallemer'
;Aix Marseille University, Marseille
France
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2026-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 N6 O, C18 H16 N6 O'
_chemical_formula_sum            'C36 H31 N12 O2'
_chemical_formula_weight         663.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c18 h14 n6 o1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.3680(10)
_cell_length_b                   9.5721(7)
_cell_length_c                   27.193(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.157(8)
_cell_angle_gamma                90
_cell_volume                     3206.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.5700
_cell_measurement_theta_min      3.8980
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 3 -2 0.1003
4 0 -1 0.1171
-3 1 0 0.1640
-1 -1 1 0.0993
-1 1 2 0.1414
-1 -1 -2 0.1369
0 2 2 0.1328
2 0 2 0.1318
1 -1 0 0.1074
1 1 -2 0.0877
-1 -1 2 0.0934
-2 0 2 0.1305
0 0 -1 0.1091
0 0 1 0.1035
2 0 -2 0.0915
-2 0 0 0.1591
-3 -1 0 0.1300
1 1 1 0.1330
-1 1 -2 0.1631
1 -1 -2 0.1060

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
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
1.0008 2.9997 -1.9959 -0.1978 0.0689 0.1052
3.9990 -0.0001 -0.9993 -0.1435 0.0468 -0.1728
-2.9989 1.0000 0.0009 0.0516 -0.0198 0.1796
-1.0001 -0.9999 0.9984 0.0919 -0.0270 -0.0068
-0.9994 0.9998 1.9995 0.0109 0.0606 0.0849
-1.0001 -0.9997 -1.9996 0.0546 -0.0954 0.0031
0.0007 1.9997 2.0005 -0.0686 0.1103 0.0884
1.9995 -0.0002 1.9987 -0.0407 0.0804 -0.0947
0.9994 -0.9999 -0.0009 0.0139 -0.0150 -0.0915
1.0001 0.9999 -1.9977 -0.1043 0.0042 0.0101
-1.0001 -0.9999 1.9977 0.1043 -0.0042 -0.0101
-1.9995 -0.0000 1.9986 0.0904 0.0108 0.0814
-0.0000 0.0001 -0.9993 -0.0124 -0.0228 0.0033
0.0000 -0.0001 0.9993 0.0124 0.0228 -0.0033
1.9995 0.0000 -1.9986 -0.0904 -0.0108 -0.0814
-1.9995 0.0001 -0.0000 0.0656 -0.0348 0.0880
-2.9996 -0.9997 -0.0009 0.1450 -0.0846 0.0845
1.0001 0.9998 1.0002 -0.0671 0.0726 0.0002
-0.9994 1.0000 -1.9978 -0.0388 -0.0306 0.0982
0.9994 -0.9998 -1.9995 -0.0109 -0.0606 -0.0849

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13053
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.308
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  98.00   1.00   20.00    --   16.58  67.00  31.00   41
  2  ω   -102.00   9.00   1.00   20.00    --  -17.37 -67.00-101.00  111
  3  ω    -68.00 -39.00   1.00   20.00    --   16.58 -57.00  60.00   29
  4  ω     75.00 110.00   1.00   20.00    --   16.58 178.00 -60.00   35
  5  ω     39.00 112.00   1.00   20.00    --   16.58 178.00 120.00   73
  6  ω     -2.00  50.00   1.00   20.00    --   16.58  57.00-120.00   52
  7  ω     69.00  99.00   1.00   20.00    --   16.58  57.00-120.00   30
  8  ω     10.00  37.00   1.00   20.00    --   16.58 -99.00  90.00   27
  9  ω    -39.00   5.00   1.00   20.00    --  -17.37 -77.00 120.00   44
 10  ω   -110.00 -58.00   1.00   20.00    --  -17.37 178.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0327861000
_diffrn_orient_matrix_UB_12      -0.0467163000
_diffrn_orient_matrix_UB_13      0.0124299000
_diffrn_orient_matrix_UB_21      0.0174133000
_diffrn_orient_matrix_UB_22      0.0323511000
_diffrn_orient_matrix_UB_23      0.0228144000
_diffrn_orient_matrix_UB_31      -0.0440277000
_diffrn_orient_matrix_UB_32      0.0475374000
_diffrn_orient_matrix_UB_33      -0.0033198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.761
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                3497
_reflns_number_total             4997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 1035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+1.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C003(H003), C00A(H00A), N00B(H00G), N00D(H00D), C00E(H00E), N00I(H00I),
 C00N(H00N), C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C011(H011), C012(H012), C013(H013), C015(H015), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
2.b Idealised Me refined as rotating group:
 C00Y(H00B,H00C,H00F), C01E(H01E,H01F,H01G)
2.c Idealised tetrahedral OH refined as rotating group:
 O004(H004), O009(H009)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N001 N 0.5800(6) 0.7648(9) 0.4879(3) 0.052(2) Uani 1 1 d . . . . .
N002 N 0.3707(6) 1.0902(9) 0.5323(3) 0.0488(19) Uani 1 1 d . . . . .
C003 C 0.5768(6) 0.2605(9) 0.4766(4) 0.042(2) Uani 1 1 d . . . . .
H003 H 0.519816 0.287339 0.453954 0.050 Uiso 1 1 calc R U . . .
O004 O 0.4939(6) 1.2416(8) 0.6612(3) 0.0668(19) Uani 1 1 d . . . . .
H004 H 0.501353 1.222378 0.632294 0.100 Uiso 1 1 calc R U . . .
N005 N 0.4652(5) 0.7371(7) 0.4225(3) 0.0418(17) Uani 1 1 d . . . . .
N006 N 0.5441(6) 0.5169(7) 0.5760(2) 0.0434(17) Uani 1 1 d . . . . .
N007 N 0.3941(7) 0.5899(10) 0.5394(4) 0.063(3) Uani 1 1 d . . . . .
N008 N 0.6182(6) 0.0840(7) 0.4230(3) 0.0470(17) Uani 1 1 d . . . . .
O009 O 0.5201(5) 0.0070(7) 0.3378(3) 0.0631(18) Uani 1 1 d . . . . .
H009 H 0.535228 0.062369 0.360421 0.095 Uiso 1 1 calc R U . . .
C00A C 0.7979(8) 0.3679(9) 0.6300(3) 0.047(2) Uani 1 1 d . . . . .
H00A H 0.848158 0.301296 0.621890 0.057 Uiso 1 1 calc R U . . .
N00B N 0.3932(6) 1.1625(8) 0.5765(3) 0.0513(19) Uani 1 1 d . . . . .
H00G H 0.448552 1.146001 0.597119 0.062 Uiso 1 1 calc R U . . .
C00C C 0.3258(7) 1.3456(9) 0.6255(3) 0.039(2) Uani 1 1 d . . . . .
N00D N 0.4620(7) 0.6105(8) 0.5786(3) 0.062(2) Uani 1 1 d . . . . .
H00D H 0.455909 0.671243 0.601443 0.075 Uiso 1 1 calc R U . . .
C00E C 0.6839(6) 0.3142(8) 0.5529(3) 0.0396(19) Uani 1 1 d . . . . .
H00E H 0.733361 0.245785 0.545577 0.048 Uiso 1 1 calc R U . . .
C00F C 0.4875(6) 0.8094(8) 0.4648(3) 0.0390(19) Uani 1 1 d . . . . .
C00G C 0.6329(7) 0.4972(8) 0.6095(3) 0.043(2) Uani 1 1 d . . . . .
C00H C 0.7046(6) 0.3915(8) 0.5983(3) 0.0408(19) Uani 1 1 d . . . . .
N00I N 0.6355(7) 0.1549(8) 0.4670(3) 0.054(2) Uani 1 1 d . . . . .
H00I H 0.686580 0.128050 0.488477 0.065 Uiso 1 1 calc R U . . .
C00J C 0.4126(6) 0.9162(8) 0.4771(3) 0.0349(17) Uani 1 1 d . . . . .
N00K N 0.5446(6) 0.6412(8) 0.4189(3) 0.058(2) Uani 1 1 d . . . . .
C00L C 0.5242(7) 0.4431(8) 0.5331(3) 0.044(2) Uani 1 1 d . . . . .
C00M C 0.5970(7) 0.3361(8) 0.5209(3) 0.0423(19) Uani 1 1 d . . . . .
C00N C 0.4082(11) 1.4204(13) 0.7030(4) 0.069(3) Uani 1 1 d . . . . .
H00N H 0.465285 1.414789 0.727673 0.082 Uiso 1 1 calc R U . . .
C00O C 0.3028(6) 0.8626(7) 0.4004(3) 0.0349(17) Uani 1 1 d . . . . .
C00P C 0.4099(8) 1.3332(9) 0.6631(3) 0.049(2) Uani 1 1 d . . . . .
C00Q C 0.2640(8) 0.7095(11) 0.3144(4) 0.054(3) Uani 1 1 d . . . . .
H00Q H 0.250135 0.658125 0.285465 0.064 Uiso 1 1 calc R U . . .
N00R N 0.6120(7) 0.6567(9) 0.4589(4) 0.062(3) Uani 1 1 d . . . . .
C00S C 0.4344(7) 0.9968(9) 0.5239(3) 0.041(2) Uani 1 1 d . . . . .
H00S H 0.494258 0.976934 0.546002 0.049 Uiso 1 1 calc R U . . .
C00T C 0.8167(8) 0.4451(10) 0.6747(3) 0.057(2) Uani 1 1 d . . . . .
C00U C 0.3254(6) 0.9394(8) 0.4456(3) 0.0401(19) Uani 1 1 d . . . . .
H00U H 0.276973 1.008758 0.453182 0.048 Uiso 1 1 calc R U . . .
C00V C 0.3205(7) 1.2582(9) 0.5828(3) 0.048(2) Uani 1 1 d . . . . .
H00V H 0.263098 1.269795 0.558667 0.057 Uiso 1 1 calc R U . . .
C00W C 0.6512(9) 0.5738(9) 0.6537(3) 0.057(3) Uani 1 1 d . . . . .
H00W H 0.602187 0.641530 0.662073 0.069 Uiso 1 1 calc R U . . .
N00X N 0.4303(7) 0.4926(9) 0.5114(4) 0.064(3) Uani 1 1 d . . . . .
C00Y C 0.9099(11) 0.4192(16) 0.7072(4) 0.089(4) Uani 1 1 d . . . . .
H00B H 0.917078 0.320512 0.712991 0.134 Uiso 1 1 calc R U . . .
H00C H 0.903088 0.466179 0.737995 0.134 Uiso 1 1 calc R U . . .
H00F H 0.972961 0.453195 0.692885 0.134 Uiso 1 1 calc R U . . .
C00Z C 0.1919(8) 0.8103(9) 0.3258(3) 0.050(2) Uani 1 1 d . . . . .
C010 C 0.3765(6) 0.7591(8) 0.3887(3) 0.041(2) Uani 1 1 d . . . . .
C011 C 0.6912(7) -0.0089(9) 0.4168(3) 0.047(2) Uani 1 1 d . . . . .
H011 H 0.747443 -0.021798 0.441441 0.056 Uiso 1 1 calc R U . . .
C012 C 0.2448(8) 1.4402(11) 0.6316(4) 0.059(3) Uani 1 1 d . . . . .
H012 H 0.187521 1.446889 0.607108 0.071 Uiso 1 1 calc R U . . .
C013 C 0.7696(9) -0.2759(11) 0.3271(5) 0.064(3) Uani 1 1 d . . . . .
H013 H 0.825816 -0.339163 0.324300 0.077 Uiso 1 1 calc R U . . .
C014 C 0.6884(8) -0.0948(9) 0.3720(4) 0.046(2) Uani 1 1 d . . . . .
C015 C 0.7406(10) 0.5465(12) 0.6833(4) 0.063(3) Uani 1 1 d . . . . .
H015 H 0.752960 0.599608 0.711838 0.076 Uiso 1 1 calc R U . . .
C016 C 0.6026(7) -0.0853(9) 0.3355(3) 0.048(2) Uani 1 1 d . . . . .
C017 C 0.7695(8) -0.1920(10) 0.3682(4) 0.059(3) Uani 1 1 d . . . . .
H017 H 0.824636 -0.200869 0.393598 0.071 Uiso 1 1 calc R U . . .
C018 C 0.5980(8) -0.1694(8) 0.2929(4) 0.054(3) Uani 1 1 d . . . . .
H018 H 0.541413 -0.163171 0.268020 0.064 Uiso 1 1 calc R U . . .
C019 C 0.2125(7) 0.8870(9) 0.3680(3) 0.045(2) Uani 1 1 d . . . . .
H019 H 0.164448 0.957485 0.375043 0.054 Uiso 1 1 calc R U . . .
C01A C 0.3310(10) 1.5114(11) 0.7085(4) 0.070(3) Uani 1 1 d . . . . .
H01A H 0.334279 1.566406 0.736819 0.084 Uiso 1 1 calc R U . . .
C01B C 0.3581(8) 0.6825(9) 0.3453(3) 0.051(2) Uani 1 1 d . . . . .
H01B H 0.407331 0.614731 0.337105 0.062 Uiso 1 1 calc R U . . .
C01C C 0.2445(11) 1.5268(12) 0.6729(5) 0.072(3) Uani 1 1 d . . . . .
H01C H 0.189362 1.591208 0.676300 0.087 Uiso 1 1 calc R U . . .
C01D C 0.6872(10) -0.2660(10) 0.2904(4) 0.068(3) Uani 1 1 d . . . . .
H01D H 0.688394 -0.323433 0.262861 0.081 Uiso 1 1 calc R U . . .
C01E C 0.0862(8) 0.8360(10) 0.2919(4) 0.060(3) Uani 1 1 d . . . . .
H01E H 0.103857 0.876558 0.261388 0.090 Uiso 1 1 calc R U . . .
H01F H 0.039915 0.898460 0.308019 0.090 Uiso 1 1 calc R U . . .
H01G H 0.049329 0.748756 0.285418 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N001 C00F 1.325(11) . ?
N001 N00R 1.381(12) . ?
N002 N00B 1.393(10) . ?
N002 C00S 1.225(11) . ?
C003 H003 0.9300 . ?
C003 N00I 1.285(10) . ?
C003 C00M 1.407(12) . ?
O004 H004 0.8200 . ?
O004 C00P 1.364(11) . ?
N005 C00F 1.349(10) . ?
N005 N00K 1.354(9) . ?
N005 C010 1.384(11) . ?
N006 N00D 1.360(9) . ?
N006 C00G 1.375(11) . ?
N006 C00L 1.367(11) . ?
N007 N00D 1.310(12) . ?
N007 N00X 1.308(13) . ?
N008 N00I 1.375(10) . ?
N008 C011 1.289(10) . ?
O009 H009 0.8200 . ?
O009 C016 1.355(11) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.396(13) . ?
C00A C00T 1.423(13) . ?
N00B H00G 0.8600 . ?
N00B C00V 1.306(11) . ?
C00C C00P 1.396(13) . ?
C00C C00V 1.428(12) . ?
C00C C012 1.371(13) . ?
N00D H00D 0.8600 . ?
C00E H00E 0.9300 . ?
C00E C00H 1.441(11) . ?
C00E C00M 1.338(11) . ?
C00F C00J 1.439(10) . ?
C00G C00H 1.396(11) . ?
C00G C00W 1.410(12) . ?
N00I H00I 0.8600 . ?
C00J C00S 1.493(11) . ?
C00J C00U 1.334(11) . ?
N00K N00R 1.317(12) . ?
C00L C00M 1.422(11) . ?
C00L N00X 1.340(12) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.371(15) . ?
C00N C01A 1.311(16) . ?
C00O C00U 1.437(11) . ?
C00O C010 1.402(10) . ?
C00O C019 1.379(12) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Z 1.369(13) . ?
C00Q C01B 1.398(14) . ?
C00S H00S 0.9300 . ?
C00T C00Y 1.411(16) . ?
C00T C015 1.385(15) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C015 1.333(15) . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Z C019 1.366(13) . ?
C00Z C01E 1.550(13) . ?
C010 C01B 1.389(12) . ?
C011 H011 0.9300 . ?
C011 C014 1.467(13) . ?
C012 H012 0.9300 . ?
C012 C01C 1.397(15) . ?
C013 H013 0.9300 . ?
C013 C017 1.377(15) . ?
C013 C01D 1.364(16) . ?
C014 C016 1.390(13) . ?
C014 C017 1.379(13) . ?
C015 H015 0.9300 . ?
C016 C018 1.408(13) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01D 1.446(14) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01C 1.385(16) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9600 . ?
C01E H01F 0.9600 . ?
C01E H01G 0.9600 . ?

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
C00F N001 N00R 104.5(8) . . ?
C00S N002 N00B 116.1(8) . . ?
N00I C003 H003 119.4 . . ?
N00I C003 C00M 121.2(8) . . ?
C00M C003 H003 119.4 . . ?
C00P O004 H004 109.5 . . ?
C00F N005 N00K 108.4(8) . . ?
C00F N005 C010 125.3(7) . . ?
N00K N005 C010 126.3(7) . . ?
N00D N006 C00G 127.7(8) . . ?
N00D N006 C00L 107.8(8) . . ?
C00L N006 C00G 124.4(7) . . ?
N00X N007 N00D 110.6(8) . . ?
C011 N008 N00I 113.5(8) . . ?
C016 O009 H009 109.5 . . ?
C00H C00A H00A 119.8 . . ?
C00H C00A C00T 120.4(9) . . ?
C00T C00A H00A 119.8 . . ?
N002 N00B H00G 123.9 . . ?
C00V N00B N002 112.1(8) . . ?
C00V N00B H00G 123.9 . . ?
C00P C00C C00V 121.5(8) . . ?
C012 C00C C00P 118.2(8) . . ?
C012 C00C C00V 120.3(9) . . ?
N006 N00D H00D 126.7 . . ?
N007 N00D N006 106.7(7) . . ?
N007 N00D H00D 126.7 . . ?
C00H C00E H00E 118.4 . . ?
C00M C00E H00E 118.4 . . ?
C00M C00E C00H 123.2(7) . . ?
N001 C00F N005 109.9(8) . . ?
N001 C00F C00J 131.7(8) . . ?
N005 C00F C00J 118.4(7) . . ?
N006 C00G C00H 116.1(7) . . ?
N006 C00G C00W 123.4(8) . . ?
C00H C00G C00W 120.4(8) . . ?
C00A C00H C00E 121.2(8) . . ?
C00G C00H C00A 119.3(8) . . ?
C00G C00H C00E 119.4(7) . . ?
C003 N00I N008 121.3(9) . . ?
C003 N00I H00I 119.4 . . ?
N008 N00I H00I 119.4 . . ?
C00F C00J C00S 119.7(7) . . ?
C00U C00J C00F 118.0(7) . . ?
C00U C00J C00S 122.4(7) . . ?
N00R N00K N005 105.9(8) . . ?
N006 C00L C00M 120.1(8) . . ?
N00X C00L N006 105.9(8) . . ?
N00X C00L C00M 133.9(9) . . ?
C003 C00M C00L 120.2(8) . . ?
C00E C00M C003 123.1(8) . . ?
C00E C00M C00L 116.7(8) . . ?
C00P C00N H00N 118.1 . . ?
C01A C00N H00N 118.1 . . ?
C01A C00N C00P 123.9(12) . . ?
C010 C00O C00U 118.4(7) . . ?
C019 C00O C00U 122.9(7) . . ?
C019 C00O C010 118.7(7) . . ?
O004 C00P C00C 123.1(8) . . ?
O004 C00P C00N 119.2(10) . . ?
C00N C00P C00C 117.7(10) . . ?
C00Z C00Q H00Q 119.4 . . ?
C00Z C00Q C01B 121.2(9) . . ?
C01B C00Q H00Q 119.4 . . ?
N00K N00R N001 111.3(7) . . ?
N002 C00S C00J 117.7(8) . . ?
N002 C00S H00S 121.2 . . ?
C00J C00S H00S 121.2 . . ?
C00Y C00T C00A 120.4(10) . . ?
C015 C00T C00A 116.5(9) . . ?
C015 C00T C00Y 123.1(11) . . ?
C00J C00U C00O 123.2(7) . . ?
C00J C00U H00U 118.4 . . ?
C00O C00U H00U 118.4 . . ?
N00B C00V C00C 122.5(8) . . ?
N00B C00V H00V 118.8 . . ?
C00C C00V H00V 118.8 . . ?
C00G C00W H00W 120.9 . . ?
C015 C00W C00G 118.2(9) . . ?
C015 C00W H00W 120.9 . . ?
N007 N00X C00L 108.9(10) . . ?
C00T C00Y H00B 109.5 . . ?
C00T C00Y H00C 109.5 . . ?
C00T C00Y H00F 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
H00B C00Y H00F 109.5 . . ?
H00C C00Y H00F 109.5 . . ?
C00Q C00Z C01E 120.5(9) . . ?
C019 C00Z C00Q 119.6(9) . . ?
C019 C00Z C01E 119.8(9) . . ?
N005 C010 C00O 116.6(7) . . ?
N005 C010 C01B 122.9(7) . . ?
C01B C010 C00O 120.5(8) . . ?
N008 C011 H011 119.0 . . ?
N008 C011 C014 122.1(8) . . ?
C014 C011 H011 119.0 . . ?
C00C C012 H012 118.5 . . ?
C00C C012 C01C 122.9(10) . . ?
C01C C012 H012 118.5 . . ?
C017 C013 H013 120.1 . . ?
C01D C013 H013 120.1 . . ?
C01D C013 C017 119.9(9) . . ?
C016 C014 C011 121.0(8) . . ?
C017 C014 C011 118.5(9) . . ?
C017 C014 C016 120.3(9) . . ?
C00T C015 H015 117.5 . . ?
C00W C015 C00T 125.1(10) . . ?
C00W C015 H015 117.5 . . ?
O009 C016 C014 122.7(8) . . ?
O009 C016 C018 115.8(8) . . ?
C014 C016 C018 121.5(9) . . ?
C013 C017 C014 120.6(10) . . ?
C013 C017 H017 119.7 . . ?
C014 C017 H017 119.7 . . ?
C016 C018 H018 122.3 . . ?
C016 C018 C01D 115.4(9) . . ?
C01D C018 H018 122.3 . . ?
C00O C019 H019 119.2 . . ?
C00Z C019 C00O 121.6(8) . . ?
C00Z C019 H019 119.2 . . ?
C00N C01A H01A 119.5 . . ?
C00N C01A C01C 121.1(11) . . ?
C01C C01A H01A 119.5 . . ?
C00Q C01B H01B 120.8 . . ?
C010 C01B C00Q 118.4(8) . . ?
C010 C01B H01B 120.8 . . ?
C012 C01C H01C 121.9 . . ?
C01A C01C C012 116.2(11) . . ?
C01A C01C H01C 121.9 . . ?
C013 C01D C018 122.2(9) . . ?
C013 C01D H01D 118.9 . . ?
C018 C01D H01D 118.9 . . ?
C00Z C01E H01E 109.5 . . ?
C00Z C01E H01F 109.5 . . ?
C00Z C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?

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
N001 C00F C00J C00S -0.8(12) . . . . ?
N001 C00F C00J C00U 178.9(8) . . . . ?
N002 N00B C00V C00C 179.8(7) . . . . ?
N005 C00F C00J C00S 179.3(6) . . . . ?
N005 C00F C00J C00U -0.9(10) . . . . ?
N005 N00K N00R N001 -2.0(9) . . . . ?
N005 C010 C01B C00Q 177.8(7) . . . . ?
N006 C00G C00H C00A 178.4(7) . . . . ?
N006 C00G C00H C00E 1.8(10) . . . . ?
N006 C00G C00W C015 -179.5(8) . . . . ?
N006 C00L C00M C003 -179.8(7) . . . . ?
N006 C00L C00M C00E -0.5(11) . . . . ?
N006 C00L N00X N007 -0.5(9) . . . . ?
N008 C011 C014 C016 -3.9(12) . . . . ?
N008 C011 C014 C017 -180.0(8) . . . . ?
O009 C016 C018 C01D 179.1(7) . . . . ?
C00A C00T C015 C00W 1.9(14) . . . . ?
N00B N002 C00S C00J 179.5(7) . . . . ?
C00C C012 C01C C01A -0.8(15) . . . . ?
N00D N006 C00G C00H 178.9(7) . . . . ?
N00D N006 C00G C00W 1.0(12) . . . . ?
N00D N006 C00L C00M -179.4(7) . . . . ?
N00D N006 C00L N00X -0.8(9) . . . . ?
N00D N007 N00X C00L 1.8(10) . . . . ?
C00F N001 N00R N00K 2.8(9) . . . . ?
C00F N005 N00K N00R 0.4(8) . . . . ?
C00F N005 C010 C00O -1.9(10) . . . . ?
C00F N005 C010 C01B 179.2(7) . . . . ?
C00F C00J C00S N002 177.5(7) . . . . ?
C00F C00J C00U C00O 0.5(11) . . . . ?
C00G N006 N00D N007 -178.5(7) . . . . ?
C00G N006 C00L C00M 0.9(12) . . . . ?
C00G N006 C00L N00X 179.5(7) . . . . ?
C00G C00W C015 C00T -1.9(15) . . . . ?
C00H C00A C00T C00Y 178.7(9) . . . . ?
C00H C00A C00T C015 -2.7(13) . . . . ?
C00H C00E C00M C003 -179.9(7) . . . . ?
C00H C00E C00M C00L 0.9(12) . . . . ?
C00H C00G C00W C015 2.8(12) . . . . ?
N00I C003 C00M C00E 7.5(13) . . . . ?
N00I C003 C00M C00L -173.3(7) . . . . ?
N00I N008 C011 C014 -179.3(7) . . . . ?
N00K N005 C00F N001 1.4(8) . . . . ?
N00K N005 C00F C00J -178.8(6) . . . . ?
N00K N005 C010 C00O 178.7(6) . . . . ?
N00K N005 C010 C01B -0.2(11) . . . . ?
C00L N006 N00D N007 1.9(9) . . . . ?
C00L N006 C00G C00H -1.6(11) . . . . ?
C00L N006 C00G C00W -179.4(7) . . . . ?
C00M C003 N00I N008 -177.6(8) . . . . ?
C00M C00E C00H C00A -178.2(8) . . . . ?
C00M C00E C00H C00G -1.6(12) . . . . ?
C00M C00L N00X N007 177.8(9) . . . . ?
C00N C01A C01C C012 0.3(16) . . . . ?
C00O C010 C01B C00Q -1.1(12) . . . . ?
C00P C00C C00V N00B -0.1(13) . . . . ?
C00P C00C C012 C01C 1.9(14) . . . . ?
C00P C00N C01A C01C -1.0(18) . . . . ?
C00Q C00Z C019 C00O -2.1(13) . . . . ?
N00R N001 C00F N005 -2.5(8) . . . . ?
N00R N001 C00F C00J 177.7(8) . . . . ?
C00S N002 N00B C00V -178.8(8) . . . . ?
C00S C00J C00U C00O -179.8(7) . . . . ?
C00T C00A C00H C00E -179.8(7) . . . . ?
C00T C00A C00H C00G 3.6(12) . . . . ?
C00U C00J C00S N002 -2.2(12) . . . . ?
C00U C00O C010 N005 1.3(9) . . . . ?
C00U C00O C010 C01B -179.8(7) . . . . ?
C00U C00O C019 C00Z -178.6(7) . . . . ?
C00V C00C C00P O004 2.4(13) . . . . ?
C00V C00C C00P C00N -179.4(8) . . . . ?
C00V C00C C012 C01C 178.9(9) . . . . ?
C00W C00G C00H C00A -3.7(11) . . . . ?
C00W C00G C00H C00E 179.7(7) . . . . ?
N00X N007 N00D N006 -2.3(10) . . . . ?
N00X C00L C00M C003 2.1(14) . . . . ?
N00X C00L C00M C00E -178.6(9) . . . . ?
C00Y C00T C015 C00W -179.5(10) . . . . ?
C00Z C00Q C01B C010 0.9(14) . . . . ?
C010 N005 C00F N001 -178.2(6) . . . . ?
C010 N005 C00F C00J 1.7(10) . . . . ?
C010 N005 N00K N00R 180.0(7) . . . . ?
C010 C00O C00U C00J -0.7(11) . . . . ?
C010 C00O C019 C00Z 2.0(11) . . . . ?
C011 N008 N00I C003 172.7(7) . . . . ?
C011 C014 C016 O009 3.1(13) . . . . ?
C011 C014 C016 C018 -178.7(8) . . . . ?
C011 C014 C017 C013 179.4(8) . . . . ?
C012 C00C C00P O004 179.3(8) . . . . ?
C012 C00C C00P C00N -2.5(13) . . . . ?
C012 C00C C00V N00B -177.0(8) . . . . ?
C014 C016 C018 C01D 0.8(13) . . . . ?
C016 C014 C017 C013 3.3(14) . . . . ?
C016 C018 C01D C013 0.6(14) . . . . ?
C017 C013 C01D C018 0.0(16) . . . . ?
C017 C014 C016 O009 179.1(8) . . . . ?
C017 C014 C016 C018 -2.7(13) . . . . ?
C019 C00O C00U C00J 179.9(7) . . . . ?
C019 C00O C010 N005 -179.3(7) . . . . ?
C019 C00O C010 C01B -0.3(10) . . . . ?
C01A C00N C00P O004 -179.6(10) . . . . ?
C01A C00N C00P C00C 2.1(16) . . . . ?
C01B C00Q C00Z C019 0.7(14) . . . . ?
C01B C00Q C00Z C01E -178.1(8) . . . . ?
C01D C013 C017 C014 -2.0(15) . . . . ?
C01E C00Z C019 C00O 176.7(8) . . . . ?

_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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7zhsa
_database_code_depnum_ccdc_archive 'CCDC 2487605'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Frederic Dallemer'
;Aix Marseiller University 
France
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 N6 O'
_chemical_formula_sum            'C18 H14 N6 O'
_chemical_formula_weight         330.35
_chemical_melting_point          ?

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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.4757(3)
_cell_length_b                   7.25309(17)
_cell_length_c                   14.7604(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.521(2)
_cell_angle_gamma                90
_cell_volume                     1633.98(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.2410
_cell_measurement_theta_min      5.7670
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.411
_diffrn_reflns_theta_min         5.798
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -86.00   1.00    2.00    --  -40.57-152.00 -86.00   25
  2  ω   -104.00 -20.00   1.00    2.00    --  -40.57 152.00 -43.00   84
  3  ω    -52.00 -26.00   1.00    2.00    --  -40.57 122.00 155.00   26
  4  ω     35.00  60.00   1.00    2.00    --   40.57-122.00  73.00   25
  5  ω     76.00 102.00   1.00    2.00    --   40.57-152.00 -86.00   26
  6  ω     75.00 131.00   1.00   15.00    --  103.49-152.00 -86.00   56
  7  ω    102.00 168.00   1.00   15.00    --  103.49 122.00 155.00   66
  8  ω     99.00 124.00   1.00   15.00    --  103.49 152.00 -43.00   25
  9  ω     72.00  97.00   1.00   15.00    --  103.49-122.00  73.00   25
 10  ω   -111.00 -20.00   1.00    2.00    --  -40.57 -38.00 120.00   91
 11  ω   -113.00 -17.00   1.00    2.00    --  -40.57 -38.00-150.00   96
 12  ω     21.00 111.00   1.00    2.00    --   40.57  38.00 -30.00   90
 13  ω     13.00  40.00   1.00    2.00    --   40.57 -77.00  60.00   27
 14  ω     38.00  80.00   1.00    2.00    --   40.57-125.00 -30.00   42
 15  ω     39.00 109.00   1.00   15.00    --  103.49-111.00 -90.00   70
 16  ω     86.00 146.00   1.00   15.00    --  103.49 178.00  90.00   60
 17  ω     46.00 132.00   1.00   15.00    --  103.49 -30.00  90.00   86
 18  ω    104.00 173.00   1.00   15.00    --  103.49  77.00 -90.00   69
 19  ω     30.00 127.00   1.00   15.00    --  103.49 -77.00  60.00   97
 20  ω     89.00 115.00   1.00   15.00    --  103.49  30.00 150.00   26
 21  ω    138.00 177.00   1.00   15.00    --  103.49  30.00 150.00   39
 22  ω     61.00 116.00   1.00   15.00    --  103.49 178.00   0.00   55
 23  ω     84.00 109.00   1.00   15.00    --  103.49-111.00  90.00   25
 24  ω    103.00 177.00   1.00   15.00    --  103.49  77.00-150.00   74
 25  ω    112.00 167.00   1.00   15.00    --  103.49  77.00-120.00   55
 26  ω     57.00 124.00   1.00   15.00    --  103.49 -45.00-150.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771358000
_diffrn_orient_matrix_UB_12      0.0892618000
_diffrn_orient_matrix_UB_13      0.0643259000
_diffrn_orient_matrix_UB_21      0.0420100000
_diffrn_orient_matrix_UB_22      -0.1915180000
_diffrn_orient_matrix_UB_23      0.0202143000
_diffrn_orient_matrix_UB_31      0.0497773000
_diffrn_orient_matrix_UB_32      0.0231302000
_diffrn_orient_matrix_UB_33      -0.0814212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2854
_reflns_number_total             3174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.2006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C5(H5), C6(H6), C8(H8), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.13036(6) 0.60950(15) 0.51348(6) 0.0648(3) Uani 1 1 d . . . . .
H1 H 0.181466 0.619319 0.505906 0.097 Uiso 1 1 calc R U . . .
N1 N 0.46082(7) 0.56651(15) 0.29232(7) 0.0601(3) Uani 1 1 d . . . . .
N2 N 0.51498(8) 0.53882(17) 0.23043(7) 0.0670(3) Uani 1 1 d . . . . .
N3 N 0.59362(8) 0.59860(15) 0.25915(7) 0.0603(3) Uani 1 1 d . . . . .
N4 N 0.59150(6) 0.66967(13) 0.34406(6) 0.0478(2) Uani 1 1 d . . . . .
N5 N 0.38445(6) 0.72461(15) 0.54797(7) 0.0565(3) Uani 1 1 d . . . . .
N6 N 0.29705(6) 0.69558(14) 0.55707(7) 0.0526(3) Uani 1 1 d . . . . .
C1 C 0.40157(7) 0.68495(16) 0.46952(8) 0.0512(3) Uani 1 1 d . . . . .
H1A H 0.357510 0.640711 0.424170 0.061 Uiso 1 1 calc R U . . .
C2 C 0.49026(7) 0.70835(15) 0.44983(7) 0.0470(3) Uani 1 1 d . . . . .
C3 C 0.55730(7) 0.78034(16) 0.51081(8) 0.0494(3) Uani 1 1 d . . . . .
H3 H 0.546451 0.818847 0.567976 0.059 Uiso 1 1 calc R U . . .
C4 C 0.64395(7) 0.79881(16) 0.48995(8) 0.0486(3) Uani 1 1 d . . . . .
C5 C 0.71441(9) 0.86840(19) 0.55310(9) 0.0609(3) Uani 1 1 d . . . . .
H5 H 0.705461 0.904444 0.611300 0.073 Uiso 1 1 calc R U . . .
C6 C 0.79637(9) 0.8836(2) 0.52959(10) 0.0654(3) Uani 1 1 d . . . . .
H6 H 0.842194 0.928854 0.572608 0.078 Uiso 1 1 calc R U . . .
C7 C 0.81260(8) 0.83283(18) 0.44264(10) 0.0602(3) Uani 1 1 d . . . . .
C8 C 0.74463(8) 0.76395(17) 0.37933(9) 0.0555(3) Uani 1 1 d . . . . .
H8 H 0.754124 0.729923 0.321032 0.067 Uiso 1 1 calc R U . . .
C9 C 0.66172(7) 0.74572(15) 0.40331(7) 0.0471(3) Uani 1 1 d . . . . .
C10 C 0.50978(7) 0.64816(15) 0.36323(7) 0.0474(3) Uani 1 1 d . . . . .
C11 C 0.90283(10) 0.8522(2) 0.41822(13) 0.0784(4) Uani 1 1 d . . . . .
H11A H 0.901867 0.944219 0.371299 0.118 Uiso 1 1 calc R U . . .
H11B H 0.920872 0.736350 0.396053 0.118 Uiso 1 1 calc R U . . .
H11C H 0.943304 0.888489 0.471729 0.118 Uiso 1 1 calc R U . . .
C12 C 0.28236(8) 0.73846(18) 0.63722(8) 0.0544(3) Uani 1 1 d . . . . .
H12 H 0.328081 0.784440 0.680136 0.065 Uiso 1 1 calc R U . . .
C13 C 0.19665(8) 0.71751(18) 0.66306(8) 0.0523(3) Uani 1 1 d . . . . .
C14 C 0.18420(10) 0.7622(2) 0.75182(9) 0.0709(4) Uani 1 1 d . . . . .
H14 H 0.231522 0.804229 0.793916 0.085 Uiso 1 1 calc R U . . .
C15 C 0.10314(11) 0.7455(3) 0.77875(10) 0.0804(5) Uani 1 1 d . . . . .
H15 H 0.095807 0.776610 0.838127 0.097 Uiso 1 1 calc R U . . .
C16 C 0.03335(10) 0.6819(2) 0.71625(11) 0.0750(4) Uani 1 1 d . . . . .
H16 H -0.021340 0.670027 0.733931 0.090 Uiso 1 1 calc R U . . .
C17 C 0.04323(9) 0.6361(2) 0.62865(10) 0.0635(3) Uani 1 1 d . . . . .
H17 H -0.004568 0.592877 0.587554 0.076 Uiso 1 1 calc R U . . .
C18 C 0.12412(8) 0.65366(17) 0.60075(8) 0.0515(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 H1 0.8200 . ?
O1 C18 1.3462(14) . ?
N1 N2 1.3530(16) . ?
N1 C10 1.3258(15) . ?
N2 N3 1.2954(16) . ?
N3 N4 1.3605(13) . ?
N4 C9 1.3913(15) . ?
N4 C10 1.3499(15) . ?
N5 N6 1.3971(13) . ?
N5 C1 1.2630(16) . ?
N6 C12 1.2794(16) . ?
C1 H1A 0.9300 . ?
C1 C2 1.4592(15) . ?
C2 C3 1.3603(17) . ?
C2 C10 1.4295(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.4311(16) . ?
C4 C5 1.4058(17) . ?
C4 C9 1.4055(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3736(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(2) . ?
C7 C8 1.3799(19) . ?
C7 C11 1.5054(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.3926(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.4475(16) . ?
C13 C14 1.3936(17) . ?
C13 C18 1.4066(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.3868(16) . ?

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
C18 O1 H1 109.5 . . ?
C10 N1 N2 105.21(10) . . ?
N3 N2 N1 112.50(10) . . ?
N2 N3 N4 105.29(10) . . ?
N3 N4 C9 126.44(10) . . ?
C10 N4 N3 108.39(10) . . ?
C10 N4 C9 125.13(9) . . ?
C1 N5 N6 114.02(10) . . ?
C12 N6 N5 112.04(10) . . ?
N5 C1 H1A 119.9 . . ?
N5 C1 C2 120.20(11) . . ?
C2 C1 H1A 119.9 . . ?
C3 C2 C1 123.53(11) . . ?
C3 C2 C10 117.27(10) . . ?
C10 C2 C1 119.17(10) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.19(11) . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 122.86(11) . . ?
C9 C4 C3 120.10(11) . . ?
C9 C4 C5 117.04(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.57(12) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.65(12) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C11 120.67(13) . . ?
C8 C7 C6 118.99(12) . . ?
C8 C7 C11 120.33(13) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.57(12) . . ?
C9 C8 H8 120.2 . . ?
N4 C9 C4 115.51(10) . . ?
N4 C9 C8 122.31(10) . . ?
C8 C9 C4 122.16(11) . . ?
N1 C10 N4 108.60(10) . . ?
N1 C10 C2 131.65(11) . . ?
N4 C10 C2 119.74(10) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12 119.0 . . ?
N6 C12 C13 121.93(11) . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 119.90(12) . . ?
C14 C13 C18 118.15(11) . . ?
C18 C13 C12 121.95(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.54(13) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.99(13) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.07(13) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.39(13) . . ?
C18 C17 H17 119.8 . . ?
O1 C18 C13 121.88(10) . . ?
O1 C18 C17 118.25(11) . . ?
C17 C18 C13 119.87(11) . . ?

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
N1 N2 N3 N4 -0.12(14) . . . . ?
N2 N1 C10 N4 0.25(13) . . . . ?
N2 N1 C10 C2 -178.66(12) . . . . ?
N2 N3 N4 C9 178.06(10) . . . . ?
N2 N3 N4 C10 0.28(13) . . . . ?
N3 N4 C9 C4 -175.96(10) . . . . ?
N3 N4 C9 C8 2.52(17) . . . . ?
N3 N4 C10 N1 -0.34(12) . . . . ?
N3 N4 C10 C2 178.72(9) . . . . ?
N5 N6 C12 C13 -179.13(10) . . . . ?
N5 C1 C2 C3 -3.23(18) . . . . ?
N5 C1 C2 C10 174.80(11) . . . . ?
N6 N5 C1 C2 179.96(9) . . . . ?
N6 C12 C13 C14 178.57(13) . . . . ?
N6 C12 C13 C18 -1.79(19) . . . . ?
C1 N5 N6 C12 -179.58(11) . . . . ?
C1 C2 C3 C4 178.98(10) . . . . ?
C1 C2 C10 N1 -1.44(18) . . . . ?
C1 C2 C10 N4 179.75(9) . . . . ?
C2 C3 C4 C5 -178.27(11) . . . . ?
C2 C3 C4 C9 1.48(18) . . . . ?
C3 C2 C10 N1 176.72(12) . . . . ?
C3 C2 C10 N4 -2.09(16) . . . . ?
C3 C4 C5 C6 -179.89(12) . . . . ?
C3 C4 C9 N4 -2.60(16) . . . . ?
C3 C4 C9 C8 178.91(10) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C4 C9 N4 177.17(10) . . . . ?
C5 C4 C9 C8 -1.32(17) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C5 C6 C7 C11 179.50(13) . . . . ?
C6 C7 C8 C9 -0.28(19) . . . . ?
C7 C8 C9 N4 -177.09(10) . . . . ?
C7 C8 C9 C4 1.30(18) . . . . ?
C9 N4 C10 N1 -178.16(10) . . . . ?
C9 N4 C10 C2 0.90(16) . . . . ?
C9 C4 C5 C6 0.34(19) . . . . ?
C10 N1 N2 N3 -0.08(14) . . . . ?
C10 N4 C9 C4 1.47(16) . . . . ?
C10 N4 C9 C8 179.95(10) . . . . ?
C10 C2 C3 C4 0.92(17) . . . . ?
C11 C7 C8 C9 179.55(11) . . . . ?
C12 C13 C14 C15 179.44(14) . . . . ?
C12 C13 C18 O1 -0.38(19) . . . . ?
C12 C13 C18 C17 -179.91(12) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C13 C18 O1 179.26(12) . . . . ?
C14 C13 C18 C17 -0.3(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 O1 -179.01(13) . . . . ?
C16 C17 C18 C13 0.5(2) . . . . ?
C18 C13 C14 C15 -0.2(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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2
_database_code_depnum_ccdc_archive 'CCDC 2487610'
loop_
_audit_author_name
_audit_author_address
'Frederic Dallemer'
;Aix Marseille University, Saint Jerome Campus, MADIREL Bldg
France
;
_audit_update_record             
;
2026-01-27 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2026-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
prabu@chy.iith.a.cin
_chemical_name_common            ?
_chemical_name_systematic        Ru6AQHS
_chemical_formula_moiety         'C28 H28 Cl N6 O Ru, F6 P, 1[C2H3N]'
_chemical_formula_sum            'C30 H31 Cl F6 N7 O P Ru'
_chemical_formula_weight         787.11
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.677(6)
_cell_length_b                   12.279(4)
_cell_length_c                   18.058(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.978(11)
_cell_angle_gamma                90
_cell_volume                     3245.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.977
_cell_measurement_theta_min      2.783
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7985.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Apex-II CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5038
_reflns_number_total             7371
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.049
_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)+(0.0428P)²+0.6659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 P003-F5 \\sim P003-F15A
 with sigma of 0.02
 P003-F4 \\sim P003-F00Z
 with sigma of 0.02
 P003-F3 \\sim P003-F7
 with sigma of 0.02
 P003-F6 \\sim P003-F0
 with sigma of 0.02
3. Others
 Sof(F00Z)=Sof(F0)=Sof(F7)=Sof(F15A)=1-FVAR(1)
 Sof(F5)=Sof(F4)=Sof(F3)=Sof(F6)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C26(H26)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C21(H21), C22(H22), C19(H19), C7(H7), C12(H12), C15(H15),
 C25(H25), C4(H4), C3(H3), C18(H18), C16(H16), C17(H17)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.82732(2) 0.49513(2) 0.70373(2) 0.03194(8) Uani 1 1 d . . . . .
Cl1 Cl 0.86782(6) 0.30606(7) 0.72403(5) 0.0532(2) Uani 1 1 d . . . . .
P003 P 0.31913(7) 0.21728(8) 0.13572(6) 0.0532(2) Uani 1 1 d D . . . .
N5 N 0.68976(16) 0.43642(19) 0.65440(13) 0.0325(5) Uani 1 1 d . . . . .
O1 O 0.51824(16) 0.4193(2) 0.43339(14) 0.0615(7) Uani 1 1 d . . . . .
H1 H 0.540396 0.421843 0.481945 0.092 Uiso 1 1 calc R U . . .
N1 N 0.81151(16) 0.4823(2) 0.81170(14) 0.0365(6) Uani 1 1 d . . . . .
N6 N 0.65020(16) 0.4170(2) 0.57194(14) 0.0366(6) Uani 1 1 d . . . . .
N4 N 0.75462(17) 0.4608(2) 0.90219(14) 0.0378(6) Uani 1 1 d . . . . .
F2 F 0.28940(18) 0.2805(2) 0.05440(16) 0.1041(9) Uani 1 1 d . . . . .
C10 C 0.64719(19) 0.4346(2) 0.77036(16) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.87717(18) 0.4985(2) 0.88373(15) 0.0492(7) Uani 1 1 d . . . . .
C9 C 0.5831(2) 0.4126(2) 0.80341(17) 0.0361(7) Uani 1 1 d . . . . .
H9 H 0.523532 0.397716 0.770194 0.043 Uiso 1 1 calc R U . . .
N3 N 0.84400(19) 0.4863(2) 0.93897(15) 0.0503(7) Uani 1 1 d . . . . .
C11 C 0.62937(19) 0.4250(2) 0.68717(17) 0.0340(6) Uani 1 1 d . . . . .
H11 H 0.569810 0.409378 0.654239 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6045(2) 0.4116(2) 0.88689(17) 0.0358(7) Uani 1 1 d . . . . .
C21 C 0.8920(2) 0.5283(3) 0.6167(2) 0.0466(8) Uani 1 1 d . . . . .
H21 H 0.900983 0.481847 0.579445 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8125(2) 0.5884(3) 0.59640(19) 0.0473(8) Uani 1 1 d . . . . .
H22 H 0.769489 0.582236 0.545342 0.057 Uiso 1 1 calc R U . . .
C1 C 0.7355(2) 0.4589(2) 0.82366(17) 0.0334(6) Uani 1 1 d . . . . .
C19 C 0.9437(2) 0.6063(2) 0.74754(19) 0.0401(7) Uani 1 1 d . . . . .
H19 H 0.987472 0.613893 0.798121 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6917(2) 0.4360(3) 0.93797(17) 0.0394(7) Uani 1 1 d . . . . .
C7 C 0.5399(2) 0.3809(3) 0.92047(18) 0.0427(8) Uani 1 1 d . . . . .
H7 H 0.480547 0.363930 0.887631 0.051 Uiso 1 1 calc R U . . .
C20 C 0.9603(2) 0.5363(3) 0.6935(2) 0.0428(8) Uani 1 1 d . . . . .
C14 C 0.5824(2) 0.3857(3) 0.40469(19) 0.0456(8) Uani 1 1 d . . . . .
C12 C 0.7027(2) 0.3770(2) 0.53837(18) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.761843 0.356024 0.569134 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6713(2) 0.3643(3) 0.45386(18) 0.0402(7) Uani 1 1 d . . . . .
F1 F 0.3478(2) 0.1535(3) 0.21582(16) 0.1179(11) Uani 1 1 d . . . . .
C23 C 0.7942(2) 0.6593(3) 0.6511(2) 0.0446(8) Uani 1 1 d . . . . .
C5 C 0.5638(2) 0.3756(3) 1.0021(2) 0.0469(8) Uani 1 1 d . . . . .
F5 F 0.2456(7) 0.2838(7) 0.1555(5) 0.111(3) Uani 0.645(14) 1 d D . P A 1
C15 C 0.5562(3) 0.3749(3) 0.3235(2) 0.0632(11) Uani 1 1 d . . . . .
H15 H 0.496126 0.387974 0.290682 0.076 Uiso 1 1 calc R U . . .
C25 C 0.8616(2) 0.6659(2) 0.72675(19) 0.0401(7) Uani 1 1 d . . . . .
H25 H 0.851999 0.710944 0.764434 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6516(3) 0.4006(3) 1.0496(2) 0.0590(10) Uani 1 1 d . . . . .
H4 H 0.667608 0.396776 1.104384 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7171(2) 0.4313(3) 1.01922(19) 0.0562(10) Uani 1 1 d . . . . .
H3 H 0.776276 0.448255 1.052366 0.067 Uiso 1 1 calc R U . . .
F4 F 0.2507(7) 0.1265(8) 0.0976(6) 0.122(4) Uani 0.645(14) 1 d D . P A 1
C18 C 0.7336(3) 0.3313(3) 0.4189(2) 0.0557(10) Uani 1 1 d . . . . .
H18 H 0.793343 0.314850 0.450941 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7061(2) 0.7192(3) 0.6281(2) 0.0705(12) Uani 1 1 d . . . . .
H24A H 0.657254 0.672204 0.597478 0.106 Uiso 1 1 calc R U . . .
H24B H 0.708397 0.781762 0.596987 0.106 Uiso 1 1 calc R U . . .
H24C H 0.695702 0.742290 0.674956 0.106 Uiso 1 1 calc R U . . .
C16 C 0.6198(4) 0.3447(3) 0.2921(2) 0.0737(13) Uani 1 1 d . . . . .
H16 H 0.602381 0.338829 0.237308 0.088 Uiso 1 1 calc R U . . .
F3 F 0.3876(6) 0.3147(6) 0.1622(4) 0.115(3) Uani 0.645(14) 1 d D . P A 1
C17 C 0.7082(3) 0.3228(3) 0.3384(3) 0.0682(12) Uani 1 1 d . . . . .
H17 H 0.750409 0.302556 0.315530 0.082 Uiso 1 1 calc R U . . .
F6 F 0.3913(7) 0.1557(6) 0.1071(7) 0.112(3) Uani 0.645(14) 1 d D . P A 1
C26 C 1.0461(3) 0.4690(3) 0.7126(3) 0.0671(12) Uani 1 1 d . . . . .
H26 H 1.027854 0.394507 0.694190 0.080 Uiso 1 1 calc R U . . .
C6 C 0.4962(3) 0.3380(3) 1.0380(2) 0.0619(11) Uani 1 1 d . . . . .
H6A H 0.435380 0.354486 1.002610 0.093 Uiso 1 1 calc R U . . .
H6B H 0.507716 0.374538 1.087640 0.093 Uiso 1 1 calc R U . . .
H6C H 0.502115 0.260761 1.046777 0.093 Uiso 1 1 calc R U . . .
C27 C 1.1002(3) 0.4642(4) 0.7986(3) 0.121(2) Uani 1 1 d . . . . .
H27A H 1.117112 0.536639 0.818481 0.182 Uiso 1 1 calc R U . . .
H27B H 1.154285 0.421678 0.807272 0.182 Uiso 1 1 calc R U . . .
H27C H 1.064248 0.431262 0.825847 0.182 Uiso 1 1 calc R U . . .
C28 C 1.1002(4) 0.5157(4) 0.6635(4) 0.122(2) Uani 1 1 d . . . . .
H28A H 1.063200 0.512616 0.608156 0.183 Uiso 1 1 calc R U . . .
H28B H 1.154651 0.473532 0.673117 0.183 Uiso 1 1 calc R U . . .
H28C H 1.116331 0.589954 0.678670 0.183 Uiso 1 1 calc R U . . .
F00Z F 0.2214(9) 0.2204(18) 0.1400(10) 0.122(6) Uani 0.355(14) 1 d D . P A 2
F0 F 0.294(2) 0.1113(12) 0.0905(10) 0.163(10) Uani 0.355(14) 1 d D . P A 2
F7 F 0.4217(5) 0.2129(19) 0.1560(9) 0.115(7) Uani 0.355(14) 1 d D . P A 2
F15A F 0.3374(13) 0.3177(7) 0.1961(8) 0.116(6) Uani 0.355(14) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.4001(11) . ?
Ru1 N5 2.142(2) . ?
Ru1 N1 2.058(2) . ?
Ru1 C21 2.192(3) . ?
Ru1 C22 2.191(3) . ?
Ru1 C19 2.188(3) . ?
Ru1 C20 2.216(3) . ?
Ru1 C23 2.210(3) . ?
Ru1 C25 2.168(3) . ?
P003 F2 1.577(3) . ?
P003 F1 1.563(3) . ?
P003 F5 1.555(6) . ?
P003 F4 1.530(6) . ?
P003 F3 1.563(5) . ?
P003 F6 1.593(5) . ?
P003 F00Z 1.562(11) . ?
P003 F0 1.512(12) . ?
P003 F7 1.516(8) . ?
P003 F15A 1.603(9) . ?
N5 N6 1.413(3) . ?
N5 C11 1.291(3) . ?
O1 H1 0.8200 . ?
O1 C14 1.350(4) . ?
N1 N2 1.354(3) . ?
N1 C1 1.317(4) . ?
N6 C12 1.282(3) . ?
N4 N3 1.355(3) . ?
N4 C1 1.341(3) . ?
N4 C2 1.393(4) . ?
C10 C9 1.366(4) . ?
C10 C11 1.431(4) . ?
C10 C1 1.406(4) . ?
N2 N3 1.288(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.422(4) . ?
C11 H11 0.9300 . ?
C8 C2 1.380(4) . ?
C8 C7 1.406(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C20 1.421(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.421(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(4) . ?
C19 C25 1.409(4) . ?
C2 C3 1.377(4) . ?
C7 H7 0.9300 . ?
C7 C5 1.386(4) . ?
C20 C26 1.509(5) . ?
C14 C13 1.383(4) . ?
C14 C15 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.435(4) . ?
C13 C18 1.401(4) . ?
C23 C25 1.398(5) . ?
C23 C24 1.487(5) . ?
C5 C4 1.372(5) . ?
C5 C6 1.500(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(6) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.367(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.481(6) . ?
C26 C28 1.539(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
N5 Ru1 Cl1 84.83(7) . . ?
N5 Ru1 C21 114.80(11) . . ?
N5 Ru1 C22 92.04(10) . . ?
N5 Ru1 C19 161.02(11) . . ?
N5 Ru1 C20 151.55(11) . . ?
N5 Ru1 C23 94.69(11) . . ?
N5 Ru1 C25 123.30(11) . . ?
N1 Ru1 Cl1 84.04(7) . . ?
N1 Ru1 N5 85.62(9) . . ?
N1 Ru1 C21 159.59(12) . . ?
N1 Ru1 C22 150.20(12) . . ?
N1 Ru1 C19 94.18(11) . . ?
N1 Ru1 C20 122.15(11) . . ?
N1 Ru1 C23 112.82(11) . . ?
N1 Ru1 C25 89.89(10) . . ?
C21 Ru1 Cl1 97.13(10) . . ?
C21 Ru1 C20 37.60(12) . . ?
C21 Ru1 C23 67.67(13) . . ?
C22 Ru1 Cl1 125.40(10) . . ?
C22 Ru1 C21 36.72(12) . . ?
C22 Ru1 C20 67.20(12) . . ?
C22 Ru1 C23 37.68(12) . . ?
C19 Ru1 Cl1 114.06(9) . . ?
C19 Ru1 C21 66.64(12) . . ?
C19 Ru1 C22 78.72(12) . . ?
C19 Ru1 C20 36.87(11) . . ?
C19 Ru1 C23 67.86(12) . . ?
C20 Ru1 Cl1 91.60(9) . . ?
C23 Ru1 Cl1 163.07(9) . . ?
C23 Ru1 C20 80.76(12) . . ?
C25 Ru1 Cl1 150.75(9) . . ?
C25 Ru1 C21 79.12(12) . . ?
C25 Ru1 C22 66.71(12) . . ?
C25 Ru1 C19 37.76(11) . . ?
C25 Ru1 C20 67.62(12) . . ?
C25 Ru1 C23 37.24(12) . . ?
F2 P003 F6 86.5(4) . . ?
F2 P003 F15A 100.1(5) . . ?
F1 P003 F2 179.3(2) . . ?
F1 P003 F3 99.3(3) . . ?
F1 P003 F6 93.5(4) . . ?
F1 P003 F15A 80.5(5) . . ?
F5 P003 F2 87.6(3) . . ?
F5 P003 F1 92.4(3) . . ?
F5 P003 F3 90.7(4) . . ?
F5 P003 F6 174.1(4) . . ?
F4 P003 F2 90.8(5) . . ?
F4 P003 F1 88.5(5) . . ?
F4 P003 F5 91.6(5) . . ?
F4 P003 F3 171.7(5) . . ?
F4 P003 F6 88.4(4) . . ?
F3 P003 F2 81.3(3) . . ?
F3 P003 F6 88.5(4) . . ?
F00Z P003 F2 93.8(6) . . ?
F00Z P003 F1 85.9(6) . . ?
F00Z P003 F15A 83.5(6) . . ?
F0 P003 F2 89.3(7) . . ?
F0 P003 F1 90.1(7) . . ?
F0 P003 F00Z 88.5(9) . . ?
F0 P003 F7 98.7(9) . . ?
F0 P003 F15A 168.0(8) . . ?
F7 P003 F2 100.2(4) . . ?
F7 P003 F1 80.2(4) . . ?
F7 P003 F00Z 164.3(8) . . ?
F7 P003 F15A 87.0(8) . . ?
N6 N5 Ru1 119.45(16) . . ?
C11 N5 Ru1 129.8(2) . . ?
C11 N5 N6 110.3(2) . . ?
C14 O1 H1 109.5 . . ?
N2 N1 Ru1 126.24(19) . . ?
C1 N1 Ru1 126.5(2) . . ?
C1 N1 N2 107.2(2) . . ?
C12 N6 N5 116.7(2) . . ?
N3 N4 C2 127.1(2) . . ?
C1 N4 N3 108.8(2) . . ?
C1 N4 C2 124.0(3) . . ?
C9 C10 C11 123.0(3) . . ?
C9 C10 C1 116.1(3) . . ?
C1 C10 C11 120.7(3) . . ?
N3 N2 N1 110.4(3) . . ?
C10 C9 H9 118.9 . . ?
C10 C9 C8 122.2(3) . . ?
C8 C9 H9 118.9 . . ?
N2 N3 N4 106.3(2) . . ?
N5 C11 C10 124.9(3) . . ?
N5 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
C2 C8 C9 120.5(3) . . ?
C2 C8 C7 117.6(3) . . ?
C7 C8 C9 121.8(3) . . ?
Ru1 C21 H21 129.3 . . ?
C22 C21 Ru1 71.57(18) . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C20 C21 Ru1 72.11(18) . . ?
C20 C21 H21 119.5 . . ?
Ru1 C22 H22 130.1 . . ?
C21 C22 Ru1 71.71(19) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.1(3) . . ?
C23 C22 Ru1 71.90(18) . . ?
C23 C22 H22 119.0 . . ?
N1 C1 N4 107.3(3) . . ?
N1 C1 C10 131.4(3) . . ?
N4 C1 C10 121.4(3) . . ?
Ru1 C19 H19 130.1 . . ?
C20 C19 Ru1 72.68(17) . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C25 121.1(3) . . ?
C25 C19 Ru1 70.36(17) . . ?
C25 C19 H19 119.5 . . ?
C8 C2 N4 115.7(3) . . ?
C3 C2 N4 121.4(3) . . ?
C3 C2 C8 122.9(3) . . ?
C8 C7 H7 119.7 . . ?
C5 C7 C8 120.6(3) . . ?
C5 C7 H7 119.7 . . ?
C21 C20 Ru1 70.29(17) . . ?
C21 C20 C26 118.9(3) . . ?
C19 C20 Ru1 70.45(17) . . ?
C19 C20 C21 117.5(3) . . ?
C19 C20 C26 123.6(3) . . ?
C26 C20 Ru1 130.1(2) . . ?
O1 C14 C13 122.0(3) . . ?
O1 C14 C15 117.3(3) . . ?
C15 C14 C13 120.8(3) . . ?
N6 C12 H12 119.7 . . ?
N6 C12 C13 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 C18 118.1(3) . . ?
C18 C13 C12 118.8(3) . . ?
C22 C23 Ru1 70.43(18) . . ?
C22 C23 C24 120.5(3) . . ?
C25 C23 Ru1 69.75(17) . . ?
C25 C23 C22 116.4(3) . . ?
C25 C23 C24 123.1(3) . . ?
C24 C23 Ru1 128.5(2) . . ?
C7 C5 C6 120.7(3) . . ?
C4 C5 C7 118.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
Ru1 C25 H25 128.4 . . ?
C19 C25 Ru1 71.88(17) . . ?
C19 C25 H25 119.0 . . ?
C23 C25 Ru1 73.01(18) . . ?
C23 C25 C19 121.9(3) . . ?
C23 C25 H25 119.0 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C3 C4 H4 118.8 . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(4) . . ?
C17 C16 H16 118.9 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C20 C26 H26 107.8 . . ?
C20 C26 C28 107.1(4) . . ?
C27 C26 C20 112.9(4) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 113.1(5) . . ?
C28 C26 H26 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 N5 N6 C12 37.6(3) . . . . ?
Ru1 N5 C11 C10 -10.3(4) . . . . ?
Ru1 N1 N2 N3 178.6(2) . . . . ?
Ru1 N1 C1 N4 -178.83(19) . . . . ?
Ru1 N1 C1 C10 1.4(5) . . . . ?
Ru1 C21 C22 C23 53.6(3) . . . . ?
Ru1 C21 C20 C19 -54.0(3) . . . . ?
Ru1 C21 C20 C26 125.7(3) . . . . ?
Ru1 C22 C23 C25 54.1(2) . . . . ?
Ru1 C22 C23 C24 -123.9(3) . . . . ?
Ru1 C19 C20 C21 53.9(3) . . . . ?
Ru1 C19 C20 C26 -125.8(3) . . . . ?
Ru1 C19 C25 C23 -55.5(3) . . . . ?
Ru1 C20 C26 C27 -78.2(5) . . . . ?
Ru1 C20 C26 C28 156.7(3) . . . . ?
Ru1 C23 C25 C19 55.0(3) . . . . ?
N5 N6 C12 C13 -174.0(3) . . . . ?
O1 C14 C13 C12 -0.7(5) . . . . ?
O1 C14 C13 C18 -179.1(3) . . . . ?
O1 C14 C15 C16 177.8(3) . . . . ?
N1 N2 N3 N4 0.4(4) . . . . ?
N6 N5 C11 C10 177.4(3) . . . . ?
N6 C12 C13 C14 -5.1(5) . . . . ?
N6 C12 C13 C18 173.2(3) . . . . ?
N4 C2 C3 C4 -176.7(3) . . . . ?
C10 C9 C8 C2 1.7(5) . . . . ?
C10 C9 C8 C7 -175.2(3) . . . . ?
N2 N1 C1 N4 0.0(3) . . . . ?
N2 N1 C1 C10 -179.8(3) . . . . ?
C9 C10 C11 N5 -174.1(3) . . . . ?
C9 C10 C1 N1 179.2(3) . . . . ?
C9 C10 C1 N4 -0.5(4) . . . . ?
C9 C8 C2 N4 0.0(4) . . . . ?
C9 C8 C2 C3 -176.9(3) . . . . ?
C9 C8 C7 C5 176.9(3) . . . . ?
N3 N4 C1 N1 0.3(3) . . . . ?
N3 N4 C1 C10 -180.0(3) . . . . ?
N3 N4 C2 C8 -179.3(3) . . . . ?
N3 N4 C2 C3 -2.4(5) . . . . ?
C11 N5 N6 C12 -149.2(3) . . . . ?
C11 C10 C9 C8 173.3(3) . . . . ?
C11 C10 C1 N1 4.4(5) . . . . ?
C11 C10 C1 N4 -175.4(3) . . . . ?
C8 C2 C3 C4 0.1(6) . . . . ?
C8 C7 C5 C4 -0.1(5) . . . . ?
C8 C7 C5 C6 -177.2(3) . . . . ?
C21 C22 C23 Ru1 -53.5(3) . . . . ?
C21 C22 C23 C25 0.5(5) . . . . ?
C21 C22 C23 C24 -177.5(3) . . . . ?
C21 C20 C26 C27 -165.9(4) . . . . ?
C21 C20 C26 C28 68.9(5) . . . . ?
C22 C21 C20 Ru1 54.4(3) . . . . ?
C22 C21 C20 C19 0.4(5) . . . . ?
C22 C21 C20 C26 -179.9(3) . . . . ?
C22 C23 C25 Ru1 -54.4(2) . . . . ?
C22 C23 C25 C19 0.6(4) . . . . ?
C1 N1 N2 N3 -0.2(3) . . . . ?
C1 N4 N3 N2 -0.4(4) . . . . ?
C1 N4 C2 C8 -2.0(5) . . . . ?
C1 N4 C2 C3 175.0(3) . . . . ?
C1 C10 C9 C8 -1.4(4) . . . . ?
C1 C10 C11 N5 0.4(5) . . . . ?
C19 C20 C26 C27 13.8(5) . . . . ?
C19 C20 C26 C28 -111.3(4) . . . . ?
C2 N4 N3 N2 177.3(3) . . . . ?
C2 N4 C1 N1 -177.5(3) . . . . ?
C2 N4 C1 C10 2.3(5) . . . . ?
C2 C8 C7 C5 0.0(5) . . . . ?
C7 C8 C2 N4 177.0(3) . . . . ?
C7 C8 C2 C3 0.0(5) . . . . ?
C7 C5 C4 C3 0.2(6) . . . . ?
C20 C21 C22 Ru1 -54.7(3) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C20 C19 C25 Ru1 54.3(3) . . . . ?
C20 C19 C25 C23 -1.2(5) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C12 C13 C18 C17 -176.9(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C13 C18 C17 C16 -1.5(6) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C15 C14 C13 C12 178.3(3) . . . . ?
C15 C14 C13 C18 -0.1(5) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C25 C19 C20 Ru1 -53.2(3) . . . . ?
C25 C19 C20 C21 0.7(4) . . . . ?
C25 C19 C20 C26 -179.0(3) . . . . ?
C24 C23 C25 Ru1 123.5(3) . . . . ?
C24 C23 C25 C19 178.5(3) . . . . ?
C6 C5 C4 C3 177.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 408Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C2H3N] per Formula Unit 
which account for 88 electrons 
per unit cell.
;
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 0.003 0.259 0.000 101.7 22.4 '1 Acetonitrile'
2 0.003 0.241 0.500 101.7 22.4 '1 Acetonitrile'
3 -0.003 0.759 0.500 101.7 22.4 '1 Acetonitrile'
4 -0.003 0.741 -0.000 101.7 22.4 '1 Acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ruaqhs
_database_code_depnum_ccdc_archive 'CCDC 2487604'
loop_
_audit_author_name
_audit_author_address
'Frederic Dallemer'
;Aix Marseille University, Marseille
France
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2026-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H26 Cl N6 O Ru), 2(F6 P)'
_chemical_formula_sum            'C54 H52 Cl2 F12 N12 O2 P2 Ru2'
_chemical_formula_weight         1464.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C N O'
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9012(5)
_cell_length_b                   14.0666(5)
_cell_length_c                   16.3814(7)
_cell_angle_alpha                73.373(4)
_cell_angle_beta                 81.873(4)
_cell_angle_gamma                72.862(3)
_cell_volume                     2927.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10615
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.4640
_cell_measurement_theta_min      2.8040
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    6.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23679
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.573
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00   9.00   1.00    5.00    --  -40.35 107.00  18.00   76
  2  ω     31.00  86.00   1.00    5.00    --   40.35-107.00 -79.00   55
  3  ω     30.00 108.00   1.00   20.00    --  103.58-107.00 -79.00   78
  4  ω    110.00 142.00   1.00   20.00    --  103.58 107.00  18.00   32
  5  ω   -115.00 -35.00   1.00    5.00    --  -40.35 -38.00 -30.00   80
  6  ω   -113.00 -12.00   1.00    5.00    --  -40.35 -57.00-120.00  101
  7  ω    -68.00  -7.00   1.00    5.00    --  -40.35 125.00  90.00   61
  8  ω     83.00 113.00   1.00    5.00    --   40.35  38.00-180.00   30
  9  ω     16.00  63.00   1.00    5.00    --   40.35  38.00-180.00   47
 10  ω    105.00 178.00   1.00   20.00    --  103.58 111.00-120.00   73
 11  ω     89.00 175.00   1.00   20.00    --  103.58  30.00-150.00   86
 12  ω     76.00 106.00   1.00   20.00    --  103.58 -61.00  90.00   30
 13  ω     39.00 106.00   1.00   20.00    --  103.58 -94.00 -30.00   67
 14  ω    103.00 170.00   1.00   20.00    --  103.58  77.00  60.00   67
 15  ω     29.00 109.00   1.00   20.00    --  103.58-111.00-180.00   80
 16  ω     28.00 106.00   1.00   20.00    --  103.58-111.00-120.00   78
 17  ω    103.00 151.00   1.00   20.00    --  103.58-178.00-180.00   48
 18  ω     65.00 109.00   1.00   20.00    --  103.58-111.00  60.00   44
 19  ω    113.00 155.00   1.00   20.00    --  103.58 111.00 120.00   42
 20  ω     39.00 125.00   1.00   20.00    --  103.58 -45.00 -30.00   86
 21  ω    103.00 157.00   1.00   20.00    --  103.58  77.00 150.00   54
 22  ω     98.00 129.00   1.00   20.00    --  103.58  45.00-120.00   31
 23  ω     75.00 176.00   1.00   20.00    --  103.58  61.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623055000
_diffrn_orient_matrix_UB_12      0.0370500000
_diffrn_orient_matrix_UB_13      -0.0823048000
_diffrn_orient_matrix_UB_21      0.0496139000
_diffrn_orient_matrix_UB_22      0.0506764000
_diffrn_orient_matrix_UB_23      0.0482065000
_diffrn_orient_matrix_UB_31      0.0846067000
_diffrn_orient_matrix_UB_32      -0.1006690000
_diffrn_orient_matrix_UB_33      0.0239264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7702
_reflns_number_total             11287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11287
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.073
_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)+(0.0505P)²+7.6941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C92B-C7B = C7B-C91B
 1.5 with sigma of 0.02
 P8S-F12S \\sim P8S-F19A \\sim P8S-F13S \\sim P8S-F2 \\sim P8S-F11S \\sim
P8S-F1 \\sim P8S-F14S \\sim P8S-
 F3 \\sim P8S-F9S \\sim P8S-F10S
 with sigma of 0.01
 C91B-C7B \\sim C8C-C7B \\sim C8B-C7B \\sim C92B-C7B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P8S \\sim F12S \\sim F13S \\sim F11S \\sim F14S \\sim F1 \\sim F2 \\sim F19A
\\sim F3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C91B) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C92B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F1)=Sof(F2)=Sof(F19A)=Sof(F3)=1-FVAR(1)
 Sof(F12S)=Sof(F13S)=Sof(F11S)=Sof(F14S)=FVAR(1)
 Sof(H7B)=Sof(C92B)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=
 Sof(H8CC)=1-FVAR(2)
 Sof(H7BA)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C91B)=Sof(H91A)=
 Sof(H91B)=Sof(H91C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7A(H7A), C7B(H7BA), C7B(H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C6A(H6A), C18B(H18B), C21A(H21A), C21B(H21B), C23B(H23B),
 C2B(H2B), C23A(H23A), C5A(H5A), C2A(H2A), C28B(H28B), C27B(H27B), C28A(H28A),
 C26B(H26B), C13B(H13B), C6B(H6B), C25B(H25B), C27A(H27A), C16B(H16B), C3B(H3B),
  C5B(H5B), C26A(H26A), C3A(H3A), C13A(H13A), C25A(H25A), C14B(H14B),
 C16A(H16A), C14A(H14A), C15B(H15B), C15A(H15A)
5.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,H10F), C10B(H10A,H10B,H10C), C9A(H9AA,
 H9AB,H9AC), C8B(H8BA,H8BB,H8BC), C91B(H91A,H91B,H91C), C92B(H92A,H92B,H92C),
 C8C(H8CA,H8CB,H8CC)
5.d Idealised tetrahedral OH refined as rotating group:
 O11A(H11A), O11B(H11B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.28327(3) 1.01079(4) 0.24844(3) 0.04312(13) Uani 1 1 d . . . . .
Ru2 Ru 0.79595(3) 0.47689(4) 0.24819(3) 0.04509(13) Uani 1 1 d . . . . .
Cl03 Cl 0.75491(13) 0.64553(12) 0.15205(11) 0.0610(4) Uani 1 1 d . . . . .
Cl04 Cl 0.22764(13) 1.17836(13) 0.15266(10) 0.0610(4) Uani 1 1 d . . . . .
P1S P 0.72111(14) 0.12267(14) 0.26884(12) 0.0592(4) Uani 1 1 d . . . . .
N20B N 0.6397(3) 0.5146(3) 0.2926(3) 0.0423(10) Uani 1 1 d . . . . .
N30B N 0.6570(3) 0.3897(4) 0.0816(3) 0.0446(11) Uani 1 1 d . . . . .
N32B N 0.7467(3) 0.4320(4) 0.1547(3) 0.0443(11) Uani 1 1 d . . . . .
N30A N 0.1538(3) 0.9049(4) 0.0878(3) 0.0466(11) Uani 1 1 d . . . . .
N19A N 0.0934(4) 1.0885(4) 0.3623(3) 0.0464(11) Uani 1 1 d . . . . .
N20A N 0.1267(3) 1.0378(4) 0.2953(3) 0.0449(11) Uani 1 1 d . . . . .
N32A N 0.2372(4) 0.9589(4) 0.1567(3) 0.0468(11) Uani 1 1 d . . . . .
N19B N 0.6090(4) 0.5647(4) 0.3602(3) 0.0493(12) Uani 1 1 d . . . . .
O11A O -0.0037(4) 1.1140(5) 0.5080(3) 0.0778(15) Uani 1 1 d . . . . .
H11A H 0.023811 1.079043 0.474547 0.117 Uiso 1 1 calc R U . . .
O11B O 0.5079(5) 0.5965(5) 0.5034(4) 0.0861(18) Uani 1 1 d . . . . .
H11B H 0.532645 0.563429 0.468148 0.129 Uiso 1 1 calc R U . . .
N33B N 0.8043(4) 0.4039(4) 0.0867(3) 0.0530(12) Uani 1 1 d . . . . .
C31B C 0.6562(4) 0.4239(4) 0.1514(3) 0.0400(12) Uani 1 1 d . . . . .
N34B N 0.7509(4) 0.3780(4) 0.0422(3) 0.0542(13) Uani 1 1 d . . . . .
N33A N 0.2966(4) 0.9315(5) 0.0891(3) 0.0589(14) Uani 1 1 d . . . . .
N34A N 0.2467(4) 0.8987(5) 0.0472(4) 0.0610(15) Uani 1 1 d . . . . .
C31A C 0.1500(4) 0.9423(4) 0.1561(3) 0.0407(12) Uani 1 1 d . . . . .
F3S F 0.6921(4) 0.2214(5) 0.3064(4) 0.1111(19) Uani 1 1 d . . . . .
C22B C 0.5679(4) 0.4424(4) 0.2058(4) 0.0412(12) Uani 1 1 d . . . . .
C22A C 0.0624(4) 0.9571(5) 0.2111(4) 0.0433(12) Uani 1 1 d . . . . .
C18A C 0.1276(4) 1.1646(5) 0.3572(4) 0.0459(13) Uani 1 1 d . . . . .
H18A H 0.170830 1.184626 0.310860 0.055 Uiso 1 1 calc R U . . .
F4S F 0.8024(5) 0.0680(6) 0.3361(4) 0.132(2) Uani 1 1 d . . . . .
F2S F 0.7513(5) 0.0284(5) 0.2301(5) 0.137(3) Uani 1 1 d . . . . .
C1A C 0.4493(4) 0.9669(5) 0.2199(4) 0.0511(15) Uani 1 1 d . . . . .
F7S F 0.6390(5) 0.0811(5) 0.3312(5) 0.135(3) Uani 1 1 d . . . . .
C6A C 0.4219(4) 1.0485(5) 0.2611(4) 0.0508(14) Uani 1 1 d . . . . .
H6A H 0.442051 1.108189 0.235302 0.061 Uiso 1 1 calc R U . . .
C18B C 0.6398(5) 0.6431(5) 0.3529(4) 0.0496(14) Uani 1 1 d . . . . .
H18B H 0.683136 0.662319 0.306373 0.059 Uiso 1 1 calc R U . . .
C21A C 0.0562(4) 1.0047(5) 0.2799(4) 0.0479(14) Uani 1 1 d . . . . .
H21A H -0.002730 1.011878 0.315144 0.057 Uiso 1 1 calc R U . . .
C17B C 0.6095(5) 0.7037(5) 0.4148(4) 0.0502(14) Uani 1 1 d . . . . .
F5S F 0.6409(6) 0.1816(5) 0.2021(4) 0.143(3) Uani 1 1 d . . . . .
C29B C 0.5736(5) 0.3723(5) 0.0568(4) 0.0483(14) Uani 1 1 d . . . . .
C29A C 0.0740(5) 0.8786(5) 0.0652(4) 0.0524(15) Uani 1 1 d . . . . .
C21B C 0.5649(4) 0.4886(4) 0.2753(4) 0.0457(13) Uani 1 1 d . . . . .
H21B H 0.505351 0.500121 0.309325 0.055 Uiso 1 1 calc R U . . .
F6S F 0.8051(6) 0.1673(6) 0.2090(4) 0.146(3) Uani 1 1 d . . . . .
C23B C 0.4854(5) 0.4242(5) 0.1850(4) 0.0515(14) Uani 1 1 d . . . . .
H23B H 0.426553 0.434552 0.220101 0.062 Uiso 1 1 calc R U . . .
C17A C 0.0998(5) 1.2209(5) 0.4228(4) 0.0538(15) Uani 1 1 d . . . . .
C2B C 0.9415(5) 0.3653(5) 0.2413(5) 0.0591(17) Uani 1 1 d . . . . .
H2B H 0.969264 0.330551 0.199344 0.071 Uiso 1 1 calc R U . . .
C23A C -0.0162(4) 0.9289(5) 0.1935(4) 0.0549(16) Uani 1 1 d . . . . .
H23A H -0.074203 0.934751 0.229907 0.066 Uiso 1 1 calc R U . . .
C24B C 0.4854(5) 0.3899(5) 0.1111(4) 0.0534(15) Uani 1 1 d . . . . .
C5A C 0.3649(5) 1.0410(6) 0.3403(4) 0.0589(17) Uani 1 1 d . . . . .
H5A H 0.347141 1.096263 0.364856 0.071 Uiso 1 1 calc R U . . .
C2A C 0.4142(5) 0.8793(5) 0.2617(5) 0.0594(17) Uani 1 1 d . . . . .
H2A H 0.428448 0.825894 0.235332 0.071 Uiso 1 1 calc R U . . .
C28B C 0.5764(6) 0.3424(5) -0.0178(4) 0.0604(17) Uani 1 1 d . . . . .
H28B H 0.635415 0.331302 -0.052620 0.072 Uiso 1 1 calc R U . . .
C1B C 0.9603(5) 0.4597(6) 0.2337(5) 0.0654(19) Uani 1 1 d . . . . .
C24A C -0.0130(5) 0.8902(5) 0.1206(4) 0.0548(15) Uani 1 1 d . . . . .
C12B C 0.5446(5) 0.6787(5) 0.4867(4) 0.0564(16) Uani 1 1 d . . . . .
C27B C 0.4893(7) 0.3300(6) -0.0382(5) 0.073(2) Uani 1 1 d . . . . .
H27B H 0.489168 0.310912 -0.088093 0.087 Uiso 1 1 calc R U . . .
C12A C 0.0367(5) 1.1945(6) 0.4939(4) 0.0602(17) Uani 1 1 d . . . . .
C28A C 0.0805(6) 0.8453(6) -0.0079(4) 0.0610(17) Uani 1 1 d . . . . .
H28A H 0.138872 0.838893 -0.043812 0.073 Uiso 1 1 calc R U . . .
C7A C 0.5085(5) 0.9727(6) 0.1359(5) 0.0626(17) Uani 1 1 d . . . . .
H7A H 0.479790 0.939936 0.103602 0.075 Uiso 1 1 calc R U . . .
C26B C 0.4013(6) 0.3452(6) 0.0141(6) 0.076(2) Uani 1 1 d . . . . .
H26B H 0.343354 0.335706 -0.000888 0.091 Uiso 1 1 calc R U . . .
C13B C 0.5151(6) 0.7421(6) 0.5423(5) 0.0662(19) Uani 1 1 d . . . . .
H13B H 0.472190 0.725960 0.589966 0.079 Uiso 1 1 calc R U . . .
C6B C 0.9157(5) 0.5097(6) 0.2986(6) 0.070(2) Uani 1 1 d . . . . .
H6B H 0.925392 0.573428 0.295283 0.084 Uiso 1 1 calc R U . . .
C25B C 0.3992(5) 0.3739(6) 0.0872(5) 0.0672(19) Uani 1 1 d . . . . .
H25B H 0.339846 0.383118 0.121754 0.081 Uiso 1 1 calc R U . . .
C4A C 0.3345(5) 0.9510(6) 0.3825(4) 0.0636(19) Uani 1 1 d . . . . .
C27A C -0.0029(6) 0.8219(6) -0.0252(5) 0.076(2) Uani 1 1 d . . . . .
H27A H -0.000283 0.798432 -0.073259 0.091 Uiso 1 1 calc R U . . .
C16B C 0.6427(6) 0.7916(6) 0.4018(5) 0.0694(19) Uani 1 1 d . . . . .
H16B H 0.686031 0.808774 0.354728 0.083 Uiso 1 1 calc R U . . .
C3B C 0.8812(5) 0.3201(5) 0.3108(5) 0.067(2) Uani 1 1 d . . . . .
H3B H 0.870804 0.256736 0.313945 0.081 Uiso 1 1 calc R U . . .
C5B C 0.8569(6) 0.4657(7) 0.3681(5) 0.077(2) Uani 1 1 d . . . . .
H5B H 0.830340 0.499526 0.410763 0.092 Uiso 1 1 calc R U . . .
C26A C -0.0904(6) 0.8326(7) 0.0276(6) 0.083(2) Uani 1 1 d . . . . .
H26A H -0.146014 0.817301 0.014182 0.099 Uiso 1 1 calc R U . . .
C3A C 0.3581(6) 0.8688(6) 0.3421(5) 0.070(2) Uani 1 1 d . . . . .
H3A H 0.337240 0.809466 0.367816 0.083 Uiso 1 1 calc R U . . .
C4B C 0.8379(6) 0.3709(7) 0.3738(5) 0.069(2) Uani 1 1 d . . . . .
C8A C 0.5029(7) 1.0799(7) 0.0826(5) 0.087(3) Uani 1 1 d . . . . .
H8AA H 0.433581 1.117303 0.074092 0.130 Uiso 1 1 calc R U . . .
H8AB H 0.538548 1.077322 0.028253 0.130 Uiso 1 1 calc R U . . .
H8AC H 0.532928 1.113860 0.111098 0.130 Uiso 1 1 calc R U . . .
C13A C 0.0113(7) 1.2535(7) 0.5543(5) 0.081(2) Uani 1 1 d . . . . .
H13A H -0.030366 1.236207 0.602653 0.097 Uiso 1 1 calc R U . . .
C25A C -0.0956(6) 0.8658(7) 0.0999(5) 0.076(2) Uani 1 1 d . . . . .
H25A H -0.154433 0.872080 0.135193 0.091 Uiso 1 1 calc R U . . .
C14B C 0.5490(6) 0.8286(6) 0.5272(5) 0.072(2) Uani 1 1 d . . . . .
H14B H 0.528549 0.870435 0.564775 0.086 Uiso 1 1 calc R U . . .
C16A C 0.1378(6) 1.3059(6) 0.4124(5) 0.0682(19) Uani 1 1 d . . . . .
H16A H 0.180591 1.323807 0.365034 0.082 Uiso 1 1 calc R U . . .
C10A C 0.2739(6) 0.9422(8) 0.4670(5) 0.087(3) Uani 1 1 d . . . . .
H10D H 0.241692 1.009839 0.474604 0.131 Uiso 1 1 calc R U . . .
H10E H 0.317895 0.903716 0.512321 0.131 Uiso 1 1 calc R U . . .
H10F H 0.223633 0.907566 0.467801 0.131 Uiso 1 1 calc R U . . .
C14A C 0.0492(7) 1.3366(8) 0.5406(6) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.031247 1.376390 0.579683 0.110 Uiso 1 1 calc R U . . .
C7B C 1.0241(6) 0.5081(8) 0.1606(7) 0.101(3) Uani 1 1 d D . . . .
H7BA H 0.998268 0.582088 0.155886 0.122 Uiso 0.640(18) 1 calc R U P A 2
H7B H 0.993401 0.505831 0.111122 0.122 Uiso 0.360(18) 1 calc R U P A 1
C10B C 0.7688(7) 0.3257(8) 0.4448(5) 0.103(3) Uani 1 1 d . . . . .
H10A H 0.718850 0.380323 0.463104 0.155 Uiso 1 1 calc R U . . .
H10B H 0.807657 0.281497 0.491970 0.155 Uiso 1 1 calc R U . . .
H10C H 0.736027 0.286560 0.424125 0.155 Uiso 1 1 calc R U . . .
C15B C 0.6123(7) 0.8537(6) 0.4575(6) 0.079(2) Uani 1 1 d . . . . .
H15B H 0.634860 0.912230 0.447798 0.095 Uiso 1 1 calc R U . . .
C15A C 0.1122(7) 1.3630(7) 0.4715(7) 0.091(3) Uani 1 1 d . . . . .
H15A H 0.137710 1.419220 0.464401 0.109 Uiso 1 1 calc R U . . .
C9A C 0.6163(6) 0.9101(8) 0.1494(6) 0.099(3) Uani 1 1 d . . . . .
H9AA H 0.648588 0.942332 0.177781 0.149 Uiso 1 1 calc R U . . .
H9AB H 0.651608 0.906036 0.095230 0.149 Uiso 1 1 calc R U . . .
H9AC H 0.617458 0.841947 0.183948 0.149 Uiso 1 1 calc R U . . .
C8B C 1.1296(9) 0.4821(17) 0.1857(13) 0.113(7) Uani 0.640(18) 1 d D U P A 2
H8BA H 1.129472 0.505532 0.235340 0.169 Uiso 0.640(18) 1 calc R U P A 2
H8BB H 1.169175 0.515148 0.139661 0.169 Uiso 0.640(18) 1 calc R U P A 2
H8BC H 1.158009 0.408845 0.198428 0.169 Uiso 0.640(18) 1 calc R U P A 2
C91B C 1.0166(16) 0.4988(19) 0.0747(10) 0.157(9) Uani 0.640(18) 1 d D U P A 2
H91A H 1.043722 0.428150 0.073032 0.236 Uiso 0.640(18) 1 calc R U P A 2
H91B H 1.053940 0.540521 0.033675 0.236 Uiso 0.640(18) 1 calc R U P A 2
H91C H 0.947053 0.521578 0.061264 0.236 Uiso 0.640(18) 1 calc R U P A 2
C92B C 1.015(2) 0.6191(12) 0.144(2) 0.134(13) Uani 0.360(18) 1 d D U P A 1
H92A H 0.965188 0.657410 0.102891 0.202 Uiso 0.360(18) 1 calc R U P A 1
H92B H 1.078972 0.632165 0.121020 0.202 Uiso 0.360(18) 1 calc R U P A 1
H92C H 0.995474 0.640013 0.195734 0.202 Uiso 0.360(18) 1 calc R U P A 1
P8S P 0.25033(17) 0.64398(18) 0.29310(18) 0.0885(7) Uani 1 1 d D U . . .
F10S F 0.2082(5) 0.7489(4) 0.3206(5) 0.134(2) Uani 1 1 d D . . . .
F9S F 0.2912(6) 0.5389(5) 0.2711(7) 0.198(5) Uani 1 1 d D . . . .
F12S F 0.1980(12) 0.5940(9) 0.3805(8) 0.135(5) Uani 0.544(9) 1 d D U P B 1
F13S F 0.3486(8) 0.6285(11) 0.3387(10) 0.124(4) Uani 0.544(9) 1 d D U P B 1
F11S F 0.3039(13) 0.7098(11) 0.2156(8) 0.141(5) Uani 0.544(9) 1 d D U P B 1
F14S F 0.1490(9) 0.6810(13) 0.2478(12) 0.137(4) Uani 0.544(9) 1 d D U P B 1
F1 F 0.2100(16) 0.6931(14) 0.2009(7) 0.143(5) Uani 0.456(9) 1 d D U P B 2
F2 F 0.3557(8) 0.6613(13) 0.2509(13) 0.131(5) Uani 0.456(9) 1 d D U P B 2
F19A F 0.2997(18) 0.5912(16) 0.3807(9) 0.169(6) Uani 0.456(9) 1 d D U P B 2
F3 F 0.1483(8) 0.6122(12) 0.3214(13) 0.116(4) Uani 0.456(9) 1 d D U P B 2
C8C C 1.1256(16) 0.437(2) 0.154(2) 0.111(11) Uani 0.360(18) 1 d D U P A 1
H8CA H 1.150007 0.404973 0.210335 0.167 Uiso 0.360(18) 1 calc R U P A 1
H8CB H 1.170847 0.474223 0.119613 0.167 Uiso 0.360(18) 1 calc R U P A 1
H8CC H 1.121611 0.384426 0.128861 0.167 Uiso 0.360(18) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl04 2.4017(16) . ?
Ru1 N20A 2.163(5) . ?
Ru1 N32A 2.092(5) . ?
Ru1 C1A 2.224(5) . ?
Ru1 C6A 2.195(5) . ?
Ru1 C5A 2.205(6) . ?
Ru1 C2A 2.163(6) . ?
Ru1 C4A 2.252(6) . ?
Ru1 C3A 2.213(7) . ?
Ru2 Cl03 2.3982(16) . ?
Ru2 N20B 2.150(4) . ?
Ru2 N32B 2.077(5) . ?
Ru2 C2B 2.176(6) . ?
Ru2 C1B 2.211(6) . ?
Ru2 C6B 2.174(6) . ?
Ru2 C3B 2.197(6) . ?
Ru2 C5B 2.195(6) . ?
Ru2 C4B 2.207(7) . ?
P1S F3S 1.599(5) . ?
P1S F4S 1.561(6) . ?
P1S F2S 1.554(5) . ?
P1S F7S 1.553(6) . ?
P1S F5S 1.552(6) . ?
P1S F6S 1.573(6) . ?
N20B N19B 1.429(6) . ?
N20B C21B 1.289(7) . ?
N30B C31B 1.359(7) . ?
N30B N34B 1.358(7) . ?
N30B C29B 1.387(8) . ?
N32B N33B 1.362(6) . ?
N32B C31B 1.306(7) . ?
N30A N34A 1.358(7) . ?
N30A C31A 1.354(7) . ?
N30A C29A 1.393(8) . ?
N19A N20A 1.427(6) . ?
N19A C18A 1.270(8) . ?
N20A C21A 1.283(8) . ?
N32A N33A 1.362(6) . ?
N32A C31A 1.302(7) . ?
N19B C18B 1.266(8) . ?
O11A H11A 0.8200 . ?
O11A C12A 1.356(9) . ?
O11B H11B 0.8200 . ?
O11B C12B 1.341(9) . ?
N33B N34B 1.296(7) . ?
C31B C22B 1.415(8) . ?
N33A N34A 1.293(7) . ?
C31A C22A 1.409(8) . ?
C22B C21B 1.454(8) . ?
C22B C23B 1.354(8) . ?
C22A C21A 1.448(8) . ?
C22A C23A 1.359(8) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.458(8) . ?
C1A C6A 1.424(9) . ?
C1A C2A 1.415(10) . ?
C1A C7A 1.495(9) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.415(9) . ?
C18B H18B 0.9300 . ?
C18B C17B 1.447(8) . ?
C21A H21A 0.9300 . ?
C17B C12B 1.406(9) . ?
C17B C16B 1.394(10) . ?
C29B C24B 1.413(9) . ?
C29B C28B 1.394(9) . ?
C29A C24A 1.403(9) . ?
C29A C28A 1.389(9) . ?
C21B H21B 0.9300 . ?
C23B H23B 0.9300 . ?
C23B C24B 1.425(9) . ?
C17A C12A 1.386(10) . ?
C17A C16A 1.402(10) . ?
C2B H2B 0.9300 . ?
C2B C1B 1.397(10) . ?
C2B C3B 1.426(11) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.437(9) . ?
C24B C25B 1.409(9) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.410(11) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.426(10) . ?
C28B H28B 0.9300 . ?
C28B C27B 1.372(10) . ?
C1B C6B 1.412(11) . ?
C1B C7B 1.508(12) . ?
C24A C25A 1.401(9) . ?
C12B C13B 1.392(9) . ?
C27B H27B 0.9300 . ?
C27B C26B 1.390(12) . ?
C12A C13A 1.411(10) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.379(10) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.496(11) . ?
C7A C9A 1.509(10) . ?
C26B H26B 0.9300 . ?
C26B C25B 1.362(11) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.377(11) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.407(12) . ?
C25B H25B 0.9300 . ?
C4A C3A 1.427(11) . ?
C4A C10A 1.508(10) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.386(12) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.379(11) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.390(11) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.409(12) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.377(10) . ?
C3A H3A 0.9300 . ?
C4B C10B 1.517(12) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.368(13) . ?
C25A H25A 0.9300 . ?
C14B H14B 0.9300 . ?
C14B C15B 1.368(12) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.374(10) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.363(14) . ?
C7B H7BA 0.9800 . ?
C7B H7B 0.9800 . ?
C7B C8B 1.490(10) . ?
C7B C91B 1.471(10) . ?
C7B C92B 1.476(10) . ?
C7B C8C 1.481(11) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C15B H15B 0.9300 . ?
C15A H15A 0.9300 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C91B H91A 0.9600 . ?
C91B H91B 0.9600 . ?
C91B H91C 0.9600 . ?
C92B H92A 0.9600 . ?
C92B H92B 0.9600 . ?
C92B H92C 0.9600 . ?
P8S F10S 1.588(5) . ?
P8S F9S 1.546(5) . ?
P8S F12S 1.582(7) . ?
P8S F13S 1.578(7) . ?
P8S F11S 1.578(7) . ?
P8S F14S 1.565(7) . ?
P8S F1 1.577(7) . ?
P8S F2 1.584(7) . ?
P8S F19A 1.565(8) . ?
P8S F3 1.580(7) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?

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
N20A Ru1 Cl04 84.24(14) . . ?
N20A Ru1 C1A 171.2(2) . . ?
N20A Ru1 C6A 140.7(2) . . ?
N20A Ru1 C5A 106.8(2) . . ?
N20A Ru1 C4A 91.3(2) . . ?
N20A Ru1 C3A 103.0(3) . . ?
N32A Ru1 Cl04 84.57(15) . . ?
N32A Ru1 N20A 84.56(18) . . ?
N32A Ru1 C1A 99.8(2) . . ?
N32A Ru1 C6A 133.3(2) . . ?
N32A Ru1 C5A 167.0(2) . . ?
N32A Ru1 C2A 88.0(2) . . ?
N32A Ru1 C4A 139.6(3) . . ?
N32A Ru1 C3A 104.8(3) . . ?
C1A Ru1 Cl04 103.67(18) . . ?
C1A Ru1 C4A 80.4(2) . . ?
C6A Ru1 Cl04 88.89(18) . . ?
C6A Ru1 C1A 37.6(2) . . ?
C6A Ru1 C5A 37.5(2) . . ?
C6A Ru1 C4A 67.1(3) . . ?
C6A Ru1 C3A 79.9(3) . . ?
C5A Ru1 Cl04 102.4(2) . . ?
C5A Ru1 C1A 68.1(2) . . ?
C5A Ru1 C4A 36.9(3) . . ?
C5A Ru1 C3A 67.1(3) . . ?
C2A Ru1 Cl04 138.2(2) . . ?
C2A Ru1 N20A 135.9(2) . . ?
C2A Ru1 C1A 37.6(3) . . ?
C2A Ru1 C6A 67.2(2) . . ?
C2A Ru1 C5A 79.5(3) . . ?
C2A Ru1 C4A 67.5(3) . . ?
C2A Ru1 C3A 38.0(3) . . ?
C4A Ru1 Cl04 135.1(2) . . ?
C3A Ru1 Cl04 168.5(2) . . ?
C3A Ru1 C1A 68.6(3) . . ?
C3A Ru1 C4A 37.3(3) . . ?
N20B Ru2 Cl03 85.30(13) . . ?
N20B Ru2 C2B 150.9(2) . . ?
N20B Ru2 C1B 162.3(3) . . ?
N20B Ru2 C6B 124.8(3) . . ?
N20B Ru2 C3B 113.7(3) . . ?
N20B Ru2 C5B 96.2(2) . . ?
N20B Ru2 C4B 91.0(2) . . ?
N32B Ru2 Cl03 84.79(14) . . ?
N32B Ru2 N20B 85.21(18) . . ?
N32B Ru2 C2B 90.0(2) . . ?
N32B Ru2 C1B 112.4(3) . . ?
N32B Ru2 C6B 149.5(3) . . ?
N32B Ru2 C3B 94.3(2) . . ?
N32B Ru2 C5B 159.6(3) . . ?
N32B Ru2 C4B 122.5(3) . . ?
C2B Ru2 Cl03 122.9(2) . . ?
C2B Ru2 C1B 37.1(3) . . ?
C2B Ru2 C3B 38.1(3) . . ?
C2B Ru2 C5B 78.9(3) . . ?
C2B Ru2 C4B 67.6(3) . . ?
C1B Ru2 Cl03 94.4(2) . . ?
C6B Ru2 Cl03 91.7(2) . . ?
C6B Ru2 C2B 66.6(3) . . ?
C6B Ru2 C1B 37.6(3) . . ?
C6B Ru2 C3B 79.5(3) . . ?
C6B Ru2 C5B 37.6(3) . . ?
C6B Ru2 C4B 67.9(3) . . ?
C3B Ru2 Cl03 160.9(2) . . ?
C3B Ru2 C1B 68.3(3) . . ?
C3B Ru2 C4B 36.8(3) . . ?
C5B Ru2 Cl03 115.6(3) . . ?
C5B Ru2 C1B 67.9(3) . . ?
C5B Ru2 C3B 66.5(3) . . ?
C5B Ru2 C4B 37.4(3) . . ?
C4B Ru2 Cl03 152.2(2) . . ?
C4B Ru2 C1B 81.0(3) . . ?
F4S P1S F3S 89.0(4) . . ?
F4S P1S F6S 86.7(4) . . ?
F2S P1S F3S 178.2(4) . . ?
F2S P1S F4S 91.3(4) . . ?
F2S P1S F6S 90.1(4) . . ?
F7S P1S F3S 89.4(4) . . ?
F7S P1S F4S 91.8(4) . . ?
F7S P1S F2S 92.3(4) . . ?
F7S P1S F6S 177.2(4) . . ?
F5S P1S F3S 88.8(4) . . ?
F5S P1S F4S 177.5(4) . . ?
F5S P1S F2S 90.8(4) . . ?
F5S P1S F7S 89.4(4) . . ?
F5S P1S F6S 92.0(5) . . ?
F6S P1S F3S 88.2(4) . . ?
N19B N20B Ru2 119.7(3) . . ?
C21B N20B Ru2 130.3(4) . . ?
C21B N20B N19B 109.5(4) . . ?
C31B N30B C29B 124.0(5) . . ?
N34B N30B C31B 108.2(5) . . ?
N34B N30B C29B 127.7(5) . . ?
N33B N32B Ru2 125.6(4) . . ?
C31B N32B Ru2 126.4(4) . . ?
C31B N32B N33B 107.9(5) . . ?
N34A N30A C29A 127.4(5) . . ?
C31A N30A N34A 108.3(5) . . ?
C31A N30A C29A 124.3(5) . . ?
C18A N19A N20A 116.4(5) . . ?
N19A N20A Ru1 119.0(3) . . ?
C21A N20A Ru1 130.2(4) . . ?
C21A N20A N19A 110.2(5) . . ?
N33A N32A Ru1 125.0(4) . . ?
C31A N32A Ru1 126.7(4) . . ?
C31A N32A N33A 108.3(4) . . ?
C18B N19B N20B 116.7(5) . . ?
C12A O11A H11A 109.5 . . ?
C12B O11B H11B 109.5 . . ?
N34B N33B N32B 109.8(5) . . ?
N30B C31B C22B 121.0(5) . . ?
N32B C31B N30B 107.4(5) . . ?
N32B C31B C22B 131.6(5) . . ?
N33B N34B N30B 106.7(5) . . ?
N34A N33A N32A 109.3(5) . . ?
N33A N34A N30A 106.9(5) . . ?
N30A C31A C22A 121.4(5) . . ?
N32A C31A N30A 107.2(5) . . ?
N32A C31A C22A 131.4(5) . . ?
C31B C22B C21B 120.5(5) . . ?
C23B C22B C31B 116.9(5) . . ?
C23B C22B C21B 122.3(5) . . ?
C31A C22A C21A 121.0(5) . . ?
C23A C22A C31A 116.5(5) . . ?
C23A C22A C21A 122.5(5) . . ?
N19A C18A H18A 119.5 . . ?
N19A C18A C17A 120.9(6) . . ?
C17A C18A H18A 119.5 . . ?
C6A C1A Ru1 70.1(3) . . ?
C6A C1A C7A 123.1(6) . . ?
C2A C1A Ru1 68.8(3) . . ?
C2A C1A C6A 116.2(6) . . ?
C2A C1A C7A 120.7(6) . . ?
C7A C1A Ru1 129.8(4) . . ?
Ru1 C6A H6A 129.4 . . ?
C1A C6A Ru1 72.3(3) . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A Ru1 71.7(3) . . ?
C5A C6A C1A 121.8(6) . . ?
C5A C6A H6A 119.1 . . ?
N19B C18B H18B 119.0 . . ?
N19B C18B C17B 121.9(6) . . ?
C17B C18B H18B 119.0 . . ?
N20A C21A C22A 124.2(5) . . ?
N20A C21A H21A 117.9 . . ?
C22A C21A H21A 117.9 . . ?
C12B C17B C18B 121.9(6) . . ?
C16B C17B C18B 119.5(6) . . ?
C16B C17B C12B 118.5(6) . . ?
N30B C29B C24B 115.2(5) . . ?
N30B C29B C28B 122.1(6) . . ?
C28B C29B C24B 122.6(6) . . ?
N30A C29A C24A 115.1(5) . . ?
C28A C29A N30A 121.8(6) . . ?
C28A C29A C24A 123.0(6) . . ?
N20B C21B C22B 124.0(5) . . ?
N20B C21B H21B 118.0 . . ?
C22B C21B H21B 118.0 . . ?
C22B C23B H23B 118.9 . . ?
C22B C23B C24B 122.3(6) . . ?
C24B C23B H23B 118.9 . . ?
C12A C17A C18A 122.5(6) . . ?
C12A C17A C16A 119.3(6) . . ?
C16A C17A C18A 118.2(7) . . ?
Ru2 C2B H2B 129.2 . . ?
C1B C2B Ru2 72.8(4) . . ?
C1B C2B H2B 118.8 . . ?
C1B C2B C3B 122.5(7) . . ?
C3B C2B Ru2 71.8(4) . . ?
C3B C2B H2B 118.8 . . ?
C22A C23A H23A 118.8 . . ?
C22A C23A C24A 122.3(6) . . ?
C24A C23A H23A 118.8 . . ?
C29B C24B C23B 120.5(6) . . ?
C25B C24B C29B 116.6(6) . . ?
C25B C24B C23B 122.9(7) . . ?
Ru1 C5A H5A 128.6 . . ?
C6A C5A Ru1 70.8(3) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A Ru1 73.3(4) . . ?
C4A C5A C6A 121.0(6) . . ?
C4A C5A H5A 119.5 . . ?
Ru1 C2A H2A 127.4 . . ?
C1A C2A Ru1 73.6(4) . . ?
C1A C2A H2A 118.3 . . ?
C1A C2A C3A 123.4(7) . . ?
C3A C2A Ru1 72.9(4) . . ?
C3A C2A H2A 118.3 . . ?
C29B C28B H28B 121.1 . . ?
C27B C28B C29B 117.8(7) . . ?
C27B C28B H28B 121.1 . . ?
C2B C1B Ru2 70.1(4) . . ?
C2B C1B C6B 116.5(7) . . ?
C2B C1B C7B 122.9(8) . . ?
C6B C1B Ru2 69.8(4) . . ?
C6B C1B C7B 120.5(8) . . ?
C7B C1B Ru2 130.4(6) . . ?
C29A C24A C23A 120.3(5) . . ?
C25A C24A C29A 117.1(6) . . ?
C25A C24A C23A 122.5(6) . . ?
O11B C12B C17B 122.6(6) . . ?
O11B C12B C13B 118.1(7) . . ?
C13B C12B C17B 119.3(7) . . ?
C28B C27B H27B 119.3 . . ?
C28B C27B C26B 121.3(7) . . ?
C26B C27B H27B 119.3 . . ?
O11A C12A C17A 122.6(6) . . ?
O11A C12A C13A 117.7(7) . . ?
C17A C12A C13A 119.7(8) . . ?
C29A C28A H28A 121.3 . . ?
C27A C28A C29A 117.5(7) . . ?
C27A C28A H28A 121.3 . . ?
C1A C7A H7A 106.9 . . ?
C1A C7A C8A 114.4(6) . . ?
C1A C7A C9A 109.8(6) . . ?
C8A C7A H7A 106.9 . . ?
C8A C7A C9A 111.5(7) . . ?
C9A C7A H7A 106.9 . . ?
C27B C26B H26B 119.7 . . ?
C25B C26B C27B 120.6(7) . . ?
C25B C26B H26B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B C12B 120.5(8) . . ?
C14B C13B H13B 119.7 . . ?
Ru2 C6B H6B 128.5 . . ?
C1B C6B Ru2 72.7(4) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B Ru2 72.0(4) . . ?
C5B C6B C1B 121.7(7) . . ?
C5B C6B H6B 119.2 . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B C24B 121.0(8) . . ?
C26B C25B H25B 119.5 . . ?
C5A C4A Ru1 69.8(4) . . ?
C5A C4A C3A 118.9(7) . . ?
C5A C4A C10A 121.4(8) . . ?
C3A C4A Ru1 69.9(4) . . ?
C3A C4A C10A 119.6(8) . . ?
C10A C4A Ru1 130.2(5) . . ?
C28A C27A H27A 119.3 . . ?
C28A C27A C26A 121.4(7) . . ?
C26A C27A H27A 119.3 . . ?
C17B C16B H16B 119.4 . . ?
C15B C16B C17B 121.3(8) . . ?
C15B C16B H16B 119.4 . . ?
Ru2 C3B H3B 130.4 . . ?
C2B C3B Ru2 70.2(4) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B Ru2 72.0(4) . . ?
C4B C3B C2B 119.9(7) . . ?
C4B C3B H3B 120.0 . . ?
Ru2 C5B H5B 130.9 . . ?
C6B C5B Ru2 70.4(4) . . ?
C6B C5B H5B 119.6 . . ?
C6B C5B C4B 120.7(7) . . ?
C4B C5B Ru2 71.8(4) . . ?
C4B C5B H5B 119.6 . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A C27A 120.3(7) . . ?
C25A C26A H26A 119.8 . . ?
Ru1 C3A H3A 129.8 . . ?
C2A C3A Ru1 69.1(4) . . ?
C2A C3A C4A 118.7(7) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A Ru1 72.8(4) . . ?
C4A C3A H3A 120.6 . . ?
C3B C4B Ru2 71.2(4) . . ?
C3B C4B C5B 118.6(7) . . ?
C3B C4B C10B 119.7(8) . . ?
C5B C4B Ru2 70.9(4) . . ?
C5B C4B C10B 121.7(8) . . ?
C10B C4B Ru2 127.5(5) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 118.8(8) . . ?
C14A C13A H13A 120.6 . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A C24A 120.6(7) . . ?
C26A C25A H25A 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B C13B 120.7(7) . . ?
C15B C14B H14B 119.7 . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A C17A 120.5(8) . . ?
C15A C16A H16A 119.7 . . ?
C4A C10A H10D 109.5 . . ?
C4A C10A H10E 109.5 . . ?
C4A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C13A C14A H14A 118.8 . . ?
C15A C14A C13A 122.3(7) . . ?
C15A C14A H14A 118.8 . . ?
C1B C7B H7BA 104.1 . . ?
C1B C7B H7B 101.7 . . ?
C8B C7B C1B 109.9(11) . . ?
C8B C7B H7BA 104.1 . . ?
C91B C7B C1B 118.6(11) . . ?
C91B C7B H7BA 104.1 . . ?
C91B C7B C8B 114.2(14) . . ?
C92B C7B C1B 118.6(16) . . ?
C92B C7B H7B 101.7 . . ?
C92B C7B C8C 119(2) . . ?
C8C C7B C1B 110.6(15) . . ?
C8C C7B H7B 101.7 . . ?
C4B C10B H10A 109.5 . . ?
C4B C10B H10B 109.5 . . ?
C4B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C16B C15B H15B 120.2 . . ?
C14B C15B C16B 119.7(8) . . ?
C14B C15B H15B 120.2 . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A C16A 119.4(9) . . ?
C14A C15A H15A 120.3 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C91B H91A 109.5 . . ?
C7B C91B H91B 109.5 . . ?
C7B C91B H91C 109.5 . . ?
H91A C91B H91B 109.5 . . ?
H91A C91B H91C 109.5 . . ?
H91B C91B H91C 109.5 . . ?
C7B C92B H92A 109.5 . . ?
C7B C92B H92B 109.5 . . ?
C7B C92B H92C 109.5 . . ?
H92A C92B H92B 109.5 . . ?
H92A C92B H92C 109.5 . . ?
H92B C92B H92C 109.5 . . ?
F9S P8S F10S 177.1(6) . . ?
F9S P8S F12S 91.7(6) . . ?
F9S P8S F13S 92.5(6) . . ?
F9S P8S F11S 98.4(7) . . ?
F9S P8S F14S 97.8(7) . . ?
F9S P8S F1 89.1(9) . . ?
F9S P8S F2 83.9(7) . . ?
F9S P8S F19A 87.7(9) . . ?
F9S P8S F3 85.5(6) . . ?
F12S P8S F10S 85.7(6) . . ?
F13S P8S F10S 86.4(6) . . ?
F13S P8S F12S 91.1(9) . . ?
F11S P8S F10S 84.1(7) . . ?
F11S P8S F12S 168.5(9) . . ?
F11S P8S F13S 83.0(8) . . ?
F14S P8S F10S 83.5(6) . . ?
F14S P8S F12S 91.6(9) . . ?
F14S P8S F13S 169.3(8) . . ?
F14S P8S F11S 92.5(9) . . ?
F1 P8S F10S 93.5(8) . . ?
F1 P8S F2 86.6(10) . . ?
F1 P8S F3 87.2(10) . . ?
F2 P8S F10S 97.4(7) . . ?
F19A P8S F10S 89.8(9) . . ?
F19A P8S F1 174.9(12) . . ?
F19A P8S F2 89.1(11) . . ?
F19A P8S F3 96.5(11) . . ?
F3 P8S F10S 93.4(6) . . ?
F3 P8S F2 167.8(9) . . ?
C7B C8C H8CA 109.5 . . ?
C7B C8C H8CB 109.5 . . ?
C7B C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?

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 N20A C21A C22A -13.8(9) . . . . ?
Ru1 N32A N33A N34A 177.1(5) . . . . ?
Ru1 N32A C31A N30A -177.2(4) . . . . ?
Ru1 N32A C31A C22A 3.0(10) . . . . ?
Ru1 C1A C6A C5A 54.2(5) . . . . ?
Ru1 C1A C2A C3A -55.9(6) . . . . ?
Ru1 C1A C7A C8A 68.0(9) . . . . ?
Ru1 C1A C7A C9A -165.8(6) . . . . ?
Ru1 C6A C5A C4A 55.8(5) . . . . ?
Ru1 C5A C4A C3A 51.6(5) . . . . ?
Ru1 C5A C4A C10A -125.6(6) . . . . ?
Ru1 C2A C3A C4A -55.2(5) . . . . ?
Ru1 C4A C3A C2A 53.4(5) . . . . ?
Ru2 N20B N19B C18B 49.1(6) . . . . ?
Ru2 N20B C21B C22B -13.1(9) . . . . ?
Ru2 N32B N33B N34B 178.4(4) . . . . ?
Ru2 N32B C31B N30B -178.3(4) . . . . ?
Ru2 N32B C31B C22B 0.6(9) . . . . ?
Ru2 C2B C1B C6B 53.7(5) . . . . ?
Ru2 C2B C1B C7B -125.9(7) . . . . ?
Ru2 C2B C3B C4B -54.0(5) . . . . ?
Ru2 C1B C6B C5B 55.1(6) . . . . ?
Ru2 C1B C7B C8B 173.1(11) . . . . ?
Ru2 C1B C7B C91B -53.0(16) . . . . ?
Ru2 C1B C7B C92B 71(2) . . . . ?
Ru2 C1B C7B C8C -147(2) . . . . ?
Ru2 C6B C5B C4B 53.3(6) . . . . ?
Ru2 C3B C4B C5B -54.6(6) . . . . ?
Ru2 C3B C4B C10B 123.1(7) . . . . ?
Ru2 C5B C4B C3B 54.8(6) . . . . ?
Ru2 C5B C4B C10B -122.9(7) . . . . ?
N20B N19B C18B C17B 176.7(5) . . . . ?
N30B C31B C22B C21B -173.8(5) . . . . ?
N30B C31B C22B C23B 0.2(8) . . . . ?
N30B C29B C24B C23B 0.7(9) . . . . ?
N30B C29B C24B C25B 179.4(6) . . . . ?
N30B C29B C28B C27B -178.2(6) . . . . ?
N32B N33B N34B N30B 0.2(7) . . . . ?
N32B C31B C22B C21B 7.3(10) . . . . ?
N32B C31B C22B C23B -178.7(6) . . . . ?
N30A C31A C22A C21A -175.0(6) . . . . ?
N30A C31A C22A C23A 2.0(9) . . . . ?
N30A C29A C24A C23A 1.3(10) . . . . ?
N30A C29A C24A C25A 179.3(7) . . . . ?
N30A C29A C28A C27A -179.5(7) . . . . ?
N19A N20A C21A C22A 174.8(5) . . . . ?
N19A C18A C17A C12A 0.8(9) . . . . ?
N19A C18A C17A C16A -178.3(6) . . . . ?
N20A N19A C18A C17A -179.0(5) . . . . ?
N32A N33A N34A N30A 0.1(8) . . . . ?
N32A C31A C22A C21A 4.8(10) . . . . ?
N32A C31A C22A C23A -178.2(7) . . . . ?
N19B N20B C21B C22B 175.6(5) . . . . ?
N19B C18B C17B C12B 0.3(10) . . . . ?
N19B C18B C17B C16B -177.6(6) . . . . ?
O11A C12A C13A C14A -178.4(8) . . . . ?
O11B C12B C13B C14B -178.7(7) . . . . ?
N33B N32B C31B N30B 0.6(6) . . . . ?
N33B N32B C31B C22B 179.5(6) . . . . ?
C31B N30B N34B N33B 0.1(7) . . . . ?
C31B N30B C29B C24B -1.7(8) . . . . ?
C31B N30B C29B C28B 176.5(6) . . . . ?
C31B N32B N33B N34B -0.5(7) . . . . ?
C31B C22B C21B N20B -0.6(9) . . . . ?
C31B C22B C23B C24B -1.1(9) . . . . ?
N34B N30B C31B N32B -0.4(6) . . . . ?
N34B N30B C31B C22B -179.5(5) . . . . ?
N34B N30B C29B C24B 179.3(5) . . . . ?
N34B N30B C29B C28B -2.4(9) . . . . ?
N33A N32A C31A N30A -0.3(7) . . . . ?
N33A N32A C31A C22A 179.8(6) . . . . ?
N34A N30A C31A N32A 0.4(7) . . . . ?
N34A N30A C31A C22A -179.7(6) . . . . ?
N34A N30A C29A C24A 178.2(6) . . . . ?
N34A N30A C29A C28A -2.9(11) . . . . ?
C31A N30A N34A N33A -0.3(7) . . . . ?
C31A N30A C29A C24A -2.1(9) . . . . ?
C31A N30A C29A C28A 176.8(6) . . . . ?
C31A N32A N33A N34A 0.1(8) . . . . ?
C31A C22A C21A N20A 1.0(10) . . . . ?
C31A C22A C23A C24A -2.7(10) . . . . ?
C22B C23B C24B C29B 0.7(9) . . . . ?
C22B C23B C24B C25B -177.9(6) . . . . ?
C22A C23A C24A C29A 1.1(11) . . . . ?
C22A C23A C24A C25A -176.8(7) . . . . ?
C18A N19A N20A Ru1 41.5(6) . . . . ?
C18A N19A N20A C21A -146.0(6) . . . . ?
C18A C17A C12A O11A 0.3(10) . . . . ?
C18A C17A C12A C13A -178.8(6) . . . . ?
C18A C17A C16A C15A 178.6(7) . . . . ?
C1A C6A C5A Ru1 -54.5(5) . . . . ?
C1A C6A C5A C4A 1.3(9) . . . . ?
C1A C2A C3A Ru1 56.2(6) . . . . ?
C1A C2A C3A C4A 0.9(10) . . . . ?
C6A C1A C2A Ru1 53.3(5) . . . . ?
C6A C1A C2A C3A -2.6(9) . . . . ?
C6A C1A C7A C8A -22.7(9) . . . . ?
C6A C1A C7A C9A 103.5(8) . . . . ?
C6A C5A C4A Ru1 -54.6(5) . . . . ?
C6A C5A C4A C3A -3.0(9) . . . . ?
C6A C5A C4A C10A 179.9(6) . . . . ?
C18B C17B C12B O11B 1.1(10) . . . . ?
C18B C17B C12B C13B -177.6(6) . . . . ?
C18B C17B C16B C15B 177.4(7) . . . . ?
C21A C22A C23A C24A 174.2(6) . . . . ?
C17B C12B C13B C14B 0.0(11) . . . . ?
C17B C16B C15B C14B 0.3(13) . . . . ?
C29B N30B C31B N32B -179.6(5) . . . . ?
C29B N30B C31B C22B 1.3(8) . . . . ?
C29B N30B N34B N33B 179.2(6) . . . . ?
C29B C24B C25B C26B -1.4(10) . . . . ?
C29B C28B C27B C26B -0.8(11) . . . . ?
C29A N30A N34A N33A 179.5(6) . . . . ?
C29A N30A C31A N32A -179.4(6) . . . . ?
C29A N30A C31A C22A 0.5(9) . . . . ?
C29A C24A C25A C26A -0.4(12) . . . . ?
C29A C28A C27A C26A 0.9(13) . . . . ?
C21B N20B N19B C18B -138.5(6) . . . . ?
C21B C22B C23B C24B 172.8(6) . . . . ?
C23B C22B C21B N20B -174.2(6) . . . . ?
C23B C24B C25B C26B 177.2(7) . . . . ?
C17A C12A C13A C14A 0.7(12) . . . . ?
C17A C16A C15A C14A -0.2(13) . . . . ?
C2B C1B C6B Ru2 -53.8(5) . . . . ?
C2B C1B C6B C5B 1.2(10) . . . . ?
C2B C1B C7B C8B -95.8(14) . . . . ?
C2B C1B C7B C91B 38.0(16) . . . . ?
C2B C1B C7B C92B 161.7(18) . . . . ?
C2B C1B C7B C8C -56(2) . . . . ?
C2B C3B C4B Ru2 53.2(5) . . . . ?
C2B C3B C4B C5B -1.4(9) . . . . ?
C2B C3B C4B C10B 176.3(6) . . . . ?
C23A C22A C21A N20A -175.8(6) . . . . ?
C23A C24A C25A C26A 177.6(8) . . . . ?
C24B C29B C28B C27B 0.0(10) . . . . ?
C5A C4A C3A Ru1 -51.5(5) . . . . ?
C5A C4A C3A C2A 1.9(9) . . . . ?
C2A C1A C6A Ru1 -52.7(5) . . . . ?
C2A C1A C6A C5A 1.5(9) . . . . ?
C2A C1A C7A C8A 155.0(7) . . . . ?
C2A C1A C7A C9A -78.7(9) . . . . ?
C28B C29B C24B C23B -177.5(6) . . . . ?
C28B C29B C24B C25B 1.1(9) . . . . ?
C28B C27B C26B C25B 0.5(12) . . . . ?
C1B C2B C3B Ru2 54.7(6) . . . . ?
C1B C2B C3B C4B 0.6(10) . . . . ?
C1B C6B C5B Ru2 -55.3(6) . . . . ?
C1B C6B C5B C4B -2.1(10) . . . . ?
C24A C29A C28A C27A -0.6(11) . . . . ?
C12B C17B C16B C15B -0.5(11) . . . . ?
C12B C13B C14B C15B -0.2(12) . . . . ?
C27B C26B C25B C24B 0.6(12) . . . . ?
C12A C17A C16A C15A -0.5(11) . . . . ?
C12A C13A C14A C15A -1.4(14) . . . . ?
C28A C29A C24A C23A -177.6(7) . . . . ?
C28A C29A C24A C25A 0.4(11) . . . . ?
C28A C27A C26A C25A -0.9(15) . . . . ?
C7A C1A C6A Ru1 125.2(6) . . . . ?
C7A C1A C6A C5A 179.3(6) . . . . ?
C7A C1A C2A Ru1 -124.6(6) . . . . ?
C7A C1A C2A C3A 179.5(6) . . . . ?
C13B C14B C15B C16B 0.0(13) . . . . ?
C6B C1B C7B C8B 84.5(14) . . . . ?
C6B C1B C7B C91B -141.6(13) . . . . ?
C6B C1B C7B C92B -18(2) . . . . ?
C6B C1B C7B C8C 124(2) . . . . ?
C6B C5B C4B Ru2 -52.7(6) . . . . ?
C6B C5B C4B C3B 2.1(10) . . . . ?
C6B C5B C4B C10B -175.6(7) . . . . ?
C27A C26A C25A C24A 0.7(15) . . . . ?
C16B C17B C12B O11B 178.9(7) . . . . ?
C16B C17B C12B C13B 0.3(10) . . . . ?
C3B C2B C1B Ru2 -54.2(6) . . . . ?
C3B C2B C1B C6B -0.5(10) . . . . ?
C3B C2B C1B C7B 179.9(7) . . . . ?
C13A C14A C15A C16A 1.2(15) . . . . ?
C16A C17A C12A O11A 179.3(7) . . . . ?
C16A C17A C12A C13A 0.3(10) . . . . ?
C10A C4A C3A Ru1 125.7(6) . . . . ?
C10A C4A C3A C2A 179.1(6) . . . . ?
C7B C1B C6B Ru2 125.8(7) . . . . ?
C7B C1B C6B C5B -179.1(7) . . . . ?

_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 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rcy7zsa
_database_code_depnum_ccdc_archive 'CCDC 2487606'
loop_
_audit_author_name
_audit_author_address
'Frederic Dallemer'
;Aix Marseille University, Marseille
France
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cl N6 O Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C30 H31 Cl F6 N7 O P Ru'
_chemical_formula_weight         787.11
_chemical_melting_point          ?

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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.1423(7)
_cell_length_b                   12.4364(4)
_cell_length_c                   18.4876(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.515(4)
_cell_angle_gamma                90
_cell_volume                     3281.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15474
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.6950
_cell_measurement_theta_min      3.4280
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -4 -25 0.0680
20 0 1 0.0102
-20 0 -1 0.0457
-1 18 1 0.1939
1 -18 -1 0.0995
7 6 -25 0.1088
-7 0 26 0.1567

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
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
8.0067 -4.2752 -25.2385 -0.3984 -0.6532 0.6439
19.8218 -0.2785 0.9996 -0.0170 -0.7133 -0.7007
-19.8218 0.2785 -0.9996 0.0170 0.7133 0.7007
-0.5309 17.5330 0.7411 -0.7739 0.4742 -0.4198
0.6567 -17.5330 -0.5418 0.7780 -0.4768 0.4091
7.0126 5.9948 -24.9991 -0.8543 -0.3527 0.4275
-7.0074 0.0074 26.0000 0.6058 0.5158 -0.6017

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.135
_diffrn_reflns_theta_min         2.683
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  52.00   1.00   45.00    --   14.75 -90.00  93.00   79
  2  ω    -33.00  -8.00   1.00   45.00    --  -15.53  90.00-152.00   25
  3  ω     -7.00  21.00   1.00   45.00    --  -15.53 -90.00  93.00   28
  4  ω     40.00  94.00   1.00   45.00    --   14.75 178.00  30.00   54
  5  ω    -12.00  21.00   1.00   45.00    --   14.75  57.00  30.00   33
  6  ω     63.00  89.00   1.00   45.00    --   14.75  38.00 -30.00   26
  7  ω    -10.00  89.00   1.00   45.00    --   14.75  38.00-120.00   99
  8  ω    -12.00  85.00   1.00   45.00    --   14.75  57.00  90.00   97
  9  ω    -20.00   8.00   1.00   45.00    --   14.75 -77.00-150.00   28
 10  ω    -16.00  53.00   1.00   45.00    --  -15.53  38.00-150.00   69
 11  ω   -100.00 -59.00   1.00   45.00    --  -15.53 178.00-120.00   41
 12  ω    -31.00  10.00   1.00   45.00    --  -15.53 -77.00 -60.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026341000
_diffrn_orient_matrix_UB_12      -0.0451720000
_diffrn_orient_matrix_UB_13      0.0226033000
_diffrn_orient_matrix_UB_21      -0.0361350000
_diffrn_orient_matrix_UB_22      0.0255266000
_diffrn_orient_matrix_UB_23      0.0100934000
_diffrn_orient_matrix_UB_31      -0.0340505000
_diffrn_orient_matrix_UB_32      -0.0236110000
_diffrn_orient_matrix_UB_33      -0.0323143000
_diffrn_oxdiff_digest_hkl        
;
0291ae4f887e200242d4e824435955faeabaa0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6686
_reflns_number_total             9761
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.119
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      3.864
_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)+(0.0672P)²+7.2264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 C29-N8
 2.5 with sigma of 0.01
 P1-F1 \\sim P1-F1A \\sim P1-F2 \\sim P1-F2A \\sim P1-F3 \\sim P1-F3A \\sim
P1-F4 \\sim P1-F4A \\sim P1-F5 ~
 P1-F5A \\sim P1-F6 \\sim P1-F6A
 with sigma of 0.01
 F1-F2 \\sim F1A-F2A \\sim F1-F3 \\sim F1A-F3A \\sim F1-F4 \\sim F1A-F4A \\sim
F1-F5 \\sim F1A-F5A \\sim F1-F6
 \\sim F1A-F6A \\sim F2-F3 \\sim F2A-F3A \\sim F2-F4 \\sim F2A-F4A \\sim F2-F5
\\sim F2A-F5A \\sim F2-F6 \\sim F2A-
 F6A \\sim F3-F4 \\sim F3A-F4A \\sim F3-F5 \\sim F3A-F5A \\sim F3-F6 \\sim
F3A-F6A \\sim F4-F5 \\sim F4A-F5A ~
 F4-F6 \\sim F4A-F6A \\sim F5-F6 \\sim F5A-F6A
 with sigma of 0.03
 C29-C31 \\sim C29-C30
 with sigma of 0.01
 C30-N7 \\sim C31-N8
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim N7: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 1.7A
C31 \\sim N8: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 1.7A
C29 \\sim C30: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C29 \\sim C31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(P1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(F6A) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) = Uanis(C31)
Uanis(F3A) = Uanis(F3)
Uanis(F6) = Uanis(F6A)
4. Others
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(N8)=Sof(C31)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(N7)=Sof(C30)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C5(H5), C6(H6), C8(H8), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C29(H29D,H29E,H29F)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67060(2) 0.50517(3) 0.28619(2) 0.03948(11) Uani 1 1 d . . . . .
Cl1 Cl 0.63046(9) 0.69293(9) 0.27077(8) 0.0613(3) Uani 1 1 d . . . . .
O1 O 0.9778(3) 0.5809(4) 0.5567(2) 0.0831(12) Uani 1 1 d . . . . .
H1 H 0.957954 0.577201 0.509689 0.125 Uiso 1 1 calc R U . . .
N1 N 0.6961(2) 0.5239(3) 0.18350(19) 0.0441(8) Uani 1 1 d . . . . .
N2 N 0.6330(3) 0.5141(4) 0.1113(2) 0.0569(10) Uani 1 1 d . . . . .
N3 N 0.6739(3) 0.5282(4) 0.0610(2) 0.0608(10) Uani 1 1 d . . . . .
N4 N 0.7651(2) 0.5485(3) 0.10046(19) 0.0460(8) Uani 1 1 d . . . . .
N5 N 0.8112(2) 0.5604(3) 0.34046(17) 0.0410(7) Uani 1 1 d . . . . .
N6 N 0.8464(3) 0.5790(3) 0.42075(18) 0.0469(8) Uani 1 1 d . . . . .
C1 C 0.8788(3) 0.5696(3) 0.3126(2) 0.0427(8) Uani 1 1 d . . . . .
H1A H 0.938952 0.580902 0.346821 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8668(3) 0.5634(3) 0.2319(2) 0.0413(8) Uani 1 1 d . . . . .
C3 C 0.9389(3) 0.5837(4) 0.2051(3) 0.0485(9) Uani 1 1 d . . . . .
H3 H 0.998929 0.593679 0.239873 0.058 Uiso 1 1 calc R U . . .
C4 C 0.9239(3) 0.5901(3) 0.1249(3) 0.0486(10) Uani 1 1 d . . . . .
C5 C 0.9971(4) 0.6180(4) 0.0966(3) 0.0631(13) Uani 1 1 d . . . . .
H5 H 1.057460 0.628082 0.130762 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9795(4) 0.6302(4) 0.0195(3) 0.0683(14) Uani 1 1 d . . . . .
H6 H 1.028109 0.650242 0.002178 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8902(4) 0.6132(4) -0.0338(3) 0.0638(13) Uani 1 1 d . . . . .
C8 C 0.8180(4) 0.5842(4) -0.0074(3) 0.0572(11) Uani 1 1 d . . . . .
H8 H 0.757983 0.572248 -0.041646 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8364(3) 0.5734(3) 0.0706(2) 0.0473(9) Uani 1 1 d . . . . .
C10 C 0.7783(3) 0.5452(3) 0.1763(2) 0.0400(8) Uani 1 1 d . . . . .
C11 C 0.8734(5) 0.6295(6) -0.1178(3) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.928564 0.659233 -0.124661 0.132 Uiso 1 1 calc R U . . .
H11B H 0.821780 0.678079 -0.138592 0.132 Uiso 1 1 calc R U . . .
H11C H 0.858950 0.561729 -0.143954 0.132 Uiso 1 1 calc R U . . .
C12 C 0.7893(3) 0.6185(4) 0.4516(2) 0.0517(10) Uani 1 1 d . . . . .
H12 H 0.728836 0.636783 0.421055 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8184(2) 0.6347(3) 0.53360(14) 0.0586(12) Uani 1 1 d G . . . .
C14 C 0.7510(2) 0.6694(3) 0.5641(2) 0.0830(19) Uani 1 1 d G . . . .
H14 H 0.689932 0.681743 0.531932 0.100 Uiso 1 1 calc R U . . .
C15 C 0.7748(3) 0.6857(3) 0.6427(2) 0.110(3) Uani 1 1 d G . . . .
H15 H 0.729728 0.708988 0.663102 0.132 Uiso 1 1 calc R U . . .
C16 C 0.8661(4) 0.6673(4) 0.69078(15) 0.117(3) Uani 1 1 d G . . . .
H16 H 0.882068 0.678227 0.743359 0.140 Uiso 1 1 calc R U . . .
C17 C 0.9335(3) 0.6326(3) 0.66027(17) 0.094(2) Uani 1 1 d G . . . .
H17 H 0.994613 0.620221 0.692446 0.113 Uiso 1 1 calc R U . . .
C18 C 0.9097(2) 0.6162(3) 0.58168(18) 0.0683(15) Uani 1 1 d G . . . .
C19 C 0.7011(3) 0.3435(4) 0.3372(3) 0.0550(11) Uani 1 1 d . . . . .
C20 C 0.6382(3) 0.3363(4) 0.2611(3) 0.0489(9) Uani 1 1 d . . . . .
H20 H 0.653082 0.291808 0.226414 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5536(3) 0.3946(4) 0.2364(3) 0.0570(11) Uani 1 1 d . . . . .
H21 H 0.513934 0.387710 0.185887 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5284(3) 0.4624(4) 0.2861(3) 0.0590(12) Uani 1 1 d . . . . .
C23 C 0.5915(4) 0.4688(4) 0.3629(3) 0.0626(13) Uani 1 1 d . . . . .
H23 H 0.576876 0.513494 0.397626 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6738(4) 0.4104(4) 0.3874(3) 0.0608(12) Uani 1 1 d . . . . .
H24 H 0.712152 0.415453 0.438426 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7934(4) 0.2848(5) 0.3618(4) 0.0843(18) Uani 1 1 d . . . . .
H25A H 0.807129 0.261397 0.317225 0.126 Uiso 1 1 calc R U . . .
H25B H 0.789738 0.223401 0.392196 0.126 Uiso 1 1 calc R U . . .
H25C H 0.842064 0.332007 0.391644 0.126 Uiso 1 1 calc R U . . .
C26 C 0.4399(4) 0.5310(5) 0.2624(6) 0.096(3) Uani 1 1 d . . . . .
H26 H 0.458077 0.603982 0.281520 0.115 Uiso 1 1 calc R U . . .
C27 C 0.3738(6) 0.4903(7) 0.2995(8) 0.141(4) Uani 1 1 d . . . . .
H27A H 0.401257 0.497579 0.354154 0.212 Uiso 1 1 calc R U . . .
H27B H 0.360453 0.415869 0.286626 0.212 Uiso 1 1 calc R U . . .
H27C H 0.316686 0.530996 0.281797 0.212 Uiso 1 1 calc R U . . .
C28 C 0.3962(6) 0.5378(8) 0.1761(6) 0.145(4) Uani 1 1 d . . . . .
H28A H 0.434604 0.581722 0.155899 0.217 Uiso 1 1 calc R U . . .
H28B H 0.334857 0.568964 0.163060 0.217 Uiso 1 1 calc R U . . .
H28C H 0.391324 0.466908 0.154491 0.217 Uiso 1 1 calc R U . . .
P1 P 0.83089(10) 0.23342(12) 0.11922(8) 0.0647(4) Uani 1 1 d D U . . .
F1 F 0.9033(7) 0.3155(8) 0.1648(5) 0.193(5) Uani 0.821(14) 1 d D U P A 1
F2 F 0.7541(6) 0.2980(6) 0.1371(4) 0.132(3) Uani 0.821(14) 1 d D U P A 1
F3 F 0.8475(6) 0.1633(6) 0.1918(4) 0.1357(19) Uani 0.821(14) 1 d D U P A 1
F4 F 0.7578(6) 0.1551(6) 0.0702(4) 0.140(3) Uani 0.821(14) 1 d D U P A 1
F5 F 0.9081(6) 0.1724(7) 0.1004(6) 0.158(4) Uani 0.821(14) 1 d D U P A 1
F6 F 0.8136(6) 0.3043(6) 0.0473(4) 0.141(2) Uani 0.821(14) 1 d D U P A 1
C29 C 0.5454(6) 0.2891(8) -0.0351(5) 0.121(3) Uani 1 1 d D U . . .
H29A H 0.510870 0.255700 -0.083077 0.181 Uiso 0.678(12) 1 calc R U P B 1
H29B H 0.610677 0.272004 -0.022106 0.181 Uiso 0.678(12) 1 calc R U P B 1
H29C H 0.537190 0.365616 -0.039674 0.181 Uiso 0.678(12) 1 calc R U P B 1
H29D H 0.523889 0.279443 -0.089787 0.181 Uiso 0.322(12) 1 calc R U P B 2
H29E H 0.612603 0.291592 -0.016188 0.181 Uiso 0.322(12) 1 calc R U P B 2
H29F H 0.520806 0.355163 -0.022879 0.181 Uiso 0.322(12) 1 calc R U P B 2
N7 N 0.4845(9) 0.2184(12) 0.0666(7) 0.146(4) Uani 0.678(12) 1 d D U P B 1
C30 C 0.5122(13) 0.2507(16) 0.0229(10) 0.133(3) Uani 0.678(12) 1 d D U P B 1
N8 N 0.4947(17) 0.1260(17) 0.0201(16) 0.138(4) Uani 0.322(12) 1 d D U P B 2
C31 C 0.514(3) 0.203(2) -0.001(2) 0.133(3) Uani 0.322(12) 1 d D U P B 2
F1A F 0.838(2) 0.3225(13) 0.1771(10) 0.090(9) Uani 0.179(14) 1 d D U P A 2
F2A F 0.7265(6) 0.228(3) 0.1023(18) 0.147(14) Uani 0.179(14) 1 d D U P A 2
F3A F 0.840(2) 0.1515(18) 0.1830(12) 0.1357(19) Uani 0.179(14) 1 d D U P A 2
F4A F 0.827(2) 0.1419(15) 0.0649(12) 0.125(12) Uani 0.179(14) 1 d D U P A 2
F5A F 0.9369(5) 0.233(2) 0.1450(16) 0.094(9) Uani 0.179(14) 1 d D U P A 2
F6A F 0.823(2) 0.3148(18) 0.0569(12) 0.141(2) Uani 0.179(14) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.4057(12) . ?
Ru1 N1 2.073(3) . ?
Ru1 N5 2.142(3) . ?
Ru1 C19 2.204(4) . ?
Ru1 C20 2.171(4) . ?
Ru1 C21 2.188(5) . ?
Ru1 C22 2.217(4) . ?
Ru1 C23 2.188(4) . ?
Ru1 C24 2.198(4) . ?
O1 H1 0.8200 . ?
O1 C18 1.337(5) . ?
N1 N2 1.364(5) . ?
N1 C10 1.321(5) . ?
N2 N3 1.290(5) . ?
N3 N4 1.353(5) . ?
N4 C9 1.402(5) . ?
N4 C10 1.349(5) . ?
N5 N6 1.418(4) . ?
N5 C1 1.295(5) . ?
N6 C12 1.282(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.444(5) . ?
C2 C3 1.365(6) . ?
C2 C10 1.408(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.426(6) . ?
C4 C5 1.416(6) . ?
C4 C9 1.384(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(8) . ?
C7 C8 1.387(7) . ?
C7 C11 1.501(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.444(5) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C19 C20 1.415(7) . ?
C19 C24 1.408(7) . ?
C19 C25 1.506(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(7) . ?
C22 C23 1.426(8) . ?
C22 C26 1.523(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(8) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.480(11) . ?
C26 C28 1.511(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P1 F1 1.528(5) . ?
P1 F2 1.537(4) . ?
P1 F3 1.549(5) . ?
P1 F4 1.524(5) . ?
P1 F5 1.528(5) . ?
P1 F6 1.544(5) . ?
P1 F1A 1.518(7) . ?
P1 F2A 1.507(7) . ?
P1 F3A 1.529(7) . ?
P1 F4A 1.507(7) . ?
P1 F5A 1.515(7) . ?
P1 F6A 1.507(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C29 C30 1.411(13) . ?
C29 C31 1.408(13) . ?
N7 C30 1.104(14) . ?
N8 C31 1.105(15) . ?

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 Ru1 Cl1 84.21(11) . . ?
N1 Ru1 N5 86.13(13) . . ?
N1 Ru1 C19 114.73(17) . . ?
N1 Ru1 C20 90.65(15) . . ?
N1 Ru1 C21 93.31(17) . . ?
N1 Ru1 C22 120.27(18) . . ?
N1 Ru1 C23 157.97(19) . . ?
N1 Ru1 C24 151.89(18) . . ?
N5 Ru1 Cl1 85.22(10) . . ?
N5 Ru1 C19 93.34(15) . . ?
N5 Ru1 C20 121.90(15) . . ?
N5 Ru1 C21 159.61(16) . . ?
N5 Ru1 C22 152.98(17) . . ?
N5 Ru1 C23 115.88(18) . . ?
N5 Ru1 C24 92.14(16) . . ?
C19 Ru1 Cl1 160.90(14) . . ?
C19 Ru1 C22 81.17(18) . . ?
C20 Ru1 Cl1 152.06(13) . . ?
C20 Ru1 C19 37.72(18) . . ?
C20 Ru1 C21 37.71(17) . . ?
C20 Ru1 C22 67.53(17) . . ?
C20 Ru1 C23 78.74(18) . . ?
C20 Ru1 C24 66.57(18) . . ?
C21 Ru1 Cl1 115.03(14) . . ?
C21 Ru1 C19 68.38(18) . . ?
C21 Ru1 C22 36.81(18) . . ?
C21 Ru1 C23 66.5(2) . . ?
C21 Ru1 C24 78.81(19) . . ?
C22 Ru1 Cl1 91.48(13) . . ?
C23 Ru1 Cl1 96.11(15) . . ?
C23 Ru1 C19 67.4(2) . . ?
C23 Ru1 C22 37.8(2) . . ?
C23 Ru1 C24 36.7(2) . . ?
C24 Ru1 Cl1 123.64(15) . . ?
C24 Ru1 C19 37.30(19) . . ?
C24 Ru1 C22 67.5(2) . . ?
C18 O1 H1 109.5 . . ?
N2 N1 Ru1 127.0(3) . . ?
C10 N1 Ru1 125.8(3) . . ?
C10 N1 N2 107.2(3) . . ?
N3 N2 N1 110.2(4) . . ?
N2 N3 N4 106.6(3) . . ?
N3 N4 C9 127.6(3) . . ?
C10 N4 N3 109.0(3) . . ?
C10 N4 C9 123.4(4) . . ?
N6 N5 Ru1 120.6(2) . . ?
C1 N5 Ru1 129.5(3) . . ?
C1 N5 N6 109.4(3) . . ?
C12 N6 N5 117.1(4) . . ?
N5 C1 H1A 117.9 . . ?
N5 C1 C2 124.3(4) . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 C10 116.5(4) . . ?
C10 C2 C1 121.6(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.7(4) . . ?
C9 C4 C3 121.8(4) . . ?
C9 C4 C5 116.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C11 120.0(5) . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 C11 121.2(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 N4 115.1(4) . . ?
C8 C9 N4 121.3(4) . . ?
C8 C9 C4 123.6(4) . . ?
N1 C10 N4 107.1(3) . . ?
N1 C10 C2 131.1(4) . . ?
N4 C10 C2 121.9(4) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12 119.8 . . ?
N6 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 C12 122.5(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C18 C13 123.3(3) . . ?
O1 C18 C17 116.6(3) . . ?
C17 C18 C13 120.0 . . ?
C20 C19 Ru1 69.9(2) . . ?
C20 C19 C25 121.2(5) . . ?
C24 C19 Ru1 71.2(3) . . ?
C24 C19 C20 116.4(4) . . ?
C24 C19 C25 122.4(5) . . ?
C25 C19 Ru1 127.8(3) . . ?
Ru1 C20 H20 129.3 . . ?
C19 C20 Ru1 72.4(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 Ru1 71.8(3) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
Ru1 C21 H21 129.9 . . ?
C20 C21 Ru1 70.5(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 Ru1 72.8(3) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 Ru1 70.4(3) . . ?
C21 C22 C23 116.8(5) . . ?
C21 C22 C26 124.0(6) . . ?
C23 C22 Ru1 70.0(3) . . ?
C23 C22 C26 119.2(5) . . ?
C26 C22 Ru1 128.8(4) . . ?
Ru1 C23 H23 129.2 . . ?
C22 C23 Ru1 72.2(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 Ru1 72.1(3) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 H23 119.0 . . ?
Ru1 C24 H24 131.0 . . ?
C19 C24 Ru1 71.6(3) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 Ru1 71.2(3) . . ?
C23 C24 C19 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C27 C26 C22 110.0(7) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 112.5(8) . . ?
C28 C26 C22 111.6(6) . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 P1 F2 89.3(5) . . ?
F1 P1 F3 91.1(5) . . ?
F1 P1 F6 88.7(5) . . ?
F2 P1 F3 91.3(4) . . ?
F2 P1 F6 88.0(4) . . ?
F4 P1 F1 177.1(5) . . ?
F4 P1 F2 90.6(4) . . ?
F4 P1 F3 91.8(4) . . ?
F4 P1 F5 90.4(4) . . ?
F4 P1 F6 88.4(4) . . ?
F5 P1 F1 89.6(5) . . ?
F5 P1 F2 178.2(4) . . ?
F5 P1 F3 90.2(4) . . ?
F5 P1 F6 90.5(4) . . ?
F6 P1 F3 179.3(4) . . ?
F1A P1 F3A 88.6(9) . . ?
F2A P1 F1A 89.9(9) . . ?
F2A P1 F3A 87.3(10) . . ?
F2A P1 F5A 173.5(10) . . ?
F4A P1 F1A 177.1(10) . . ?
F4A P1 F2A 91.7(10) . . ?
F4A P1 F3A 89.1(10) . . ?
F4A P1 F5A 90.2(9) . . ?
F5A P1 F1A 87.9(9) . . ?
F5A P1 F3A 86.5(9) . . ?
F6A P1 F1A 91.0(10) . . ?
F6A P1 F2A 93.2(10) . . ?
F6A P1 F3A 179.4(13) . . ?
F6A P1 F4A 91.3(10) . . ?
F6A P1 F5A 93.0(10) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C31 C29 H29D 109.5 . . ?
C31 C29 H29E 109.5 . . ?
C31 C29 H29F 109.5 . . ?
N7 C30 C29 178(2) . . ?
N8 C31 C29 170(5) . . ?

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 N1 N2 N3 -178.2(3) . . . . ?
Ru1 N1 C10 N4 178.6(3) . . . . ?
Ru1 N1 C10 C2 -1.9(6) . . . . ?
Ru1 N5 N6 C12 -36.8(5) . . . . ?
Ru1 N5 C1 C2 12.9(6) . . . . ?
Ru1 C19 C20 C21 -54.3(4) . . . . ?
Ru1 C19 C24 C23 52.7(4) . . . . ?
Ru1 C20 C21 C22 -54.4(4) . . . . ?
Ru1 C21 C22 C23 -54.1(4) . . . . ?
Ru1 C21 C22 C26 124.2(5) . . . . ?
Ru1 C22 C23 C24 -54.5(4) . . . . ?
Ru1 C22 C26 C27 -157.1(6) . . . . ?
Ru1 C22 C26 C28 77.3(8) . . . . ?
Ru1 C23 C24 C19 -52.9(4) . . . . ?
N1 N2 N3 N4 -0.5(5) . . . . ?
N2 N1 C10 N4 0.1(5) . . . . ?
N2 N1 C10 C2 179.6(4) . . . . ?
N2 N3 N4 C9 -177.1(4) . . . . ?
N2 N3 N4 C10 0.6(5) . . . . ?
N3 N4 C9 C4 -179.8(4) . . . . ?
N3 N4 C9 C8 2.7(7) . . . . ?
N3 N4 C10 N1 -0.5(5) . . . . ?
N3 N4 C10 C2 -180.0(4) . . . . ?
N5 N6 C12 C13 176.9(4) . . . . ?
N5 C1 C2 C3 173.7(4) . . . . ?
N5 C1 C2 C10 -0.7(7) . . . . ?
N6 N5 C1 C2 -175.4(4) . . . . ?
N6 C12 C13 C14 -174.8(3) . . . . ?
N6 C12 C13 C18 4.8(6) . . . . ?
C1 N5 N6 C12 150.6(4) . . . . ?
C1 C2 C3 C4 -172.4(4) . . . . ?
C1 C2 C10 N1 -5.2(7) . . . . ?
C1 C2 C10 N4 174.2(4) . . . . ?
C2 C3 C4 C5 175.9(5) . . . . ?
C2 C3 C4 C9 -1.6(7) . . . . ?
C3 C2 C10 N1 -179.9(4) . . . . ?
C3 C2 C10 N4 -0.5(6) . . . . ?
C3 C4 C5 C6 -175.8(5) . . . . ?
C3 C4 C9 N4 -0.9(6) . . . . ?
C3 C4 C9 C8 176.5(4) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
C5 C4 C9 N4 -178.5(4) . . . . ?
C5 C4 C9 C8 -1.0(7) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C5 C6 C7 C11 178.8(6) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 N4 177.4(4) . . . . ?
C7 C8 C9 C4 0.1(7) . . . . ?
C9 N4 C10 N1 177.4(4) . . . . ?
C9 N4 C10 C2 -2.1(6) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C10 N1 N2 N3 0.2(5) . . . . ?
C10 N4 C9 C4 2.8(6) . . . . ?
C10 N4 C9 C8 -174.7(4) . . . . ?
C10 C2 C3 C4 2.3(6) . . . . ?
C11 C7 C8 C9 -178.0(5) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C12 C13 C18 O1 -0.8(5) . . . . ?
C12 C13 C18 C17 -179.6(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 O1 178.8(4) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 O1 -178.8(4) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 C20 C21 Ru1 54.6(4) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C19 C24 Ru1 -54.9(4) . . . . ?
C20 C19 C24 C23 -2.2(7) . . . . ?
C20 C21 C22 Ru1 53.4(4) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C20 C21 C22 C26 177.6(5) . . . . ?
C21 C22 C23 Ru1 54.3(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C21 C22 C26 C27 111.5(8) . . . . ?
C21 C22 C26 C28 -14.0(8) . . . . ?
C22 C23 C24 Ru1 54.6(4) . . . . ?
C22 C23 C24 C19 1.7(7) . . . . ?
C23 C22 C26 C27 -70.2(8) . . . . ?
C23 C22 C26 C28 164.2(6) . . . . ?
C24 C19 C20 Ru1 55.6(4) . . . . ?
C24 C19 C20 C21 1.3(6) . . . . ?
C25 C19 C20 Ru1 -122.8(4) . . . . ?
C25 C19 C20 C21 -177.0(4) . . . . ?
C25 C19 C24 Ru1 123.4(5) . . . . ?
C25 C19 C24 C23 176.1(5) . . . . ?
C26 C22 C23 Ru1 -124.1(5) . . . . ?
C26 C22 C23 C24 -178.6(5) . . . . ?

_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rup8zhsa
_database_code_depnum_ccdc_archive 'CCDC 2487607'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Frederic Dallemer'
;Aix Marseiller University 
France
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cl N6 O Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C30 H31 Cl F6 N7 O P Ru'
_chemical_formula_weight         787.11
_chemical_melting_point          ?

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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.2446(3)
_cell_length_b                   12.5987(2)
_cell_length_c                   17.8877(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.363(2)
_cell_angle_gamma                90
_cell_volume                     3328.17(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28245
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5240
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.158
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  51.00   1.00   15.00    --   14.75 -87.00  19.00   82
  2  ω    -31.00  51.00   1.00   15.00    --   14.75 -87.00  19.00   82
  3  ω    -51.00   9.00   1.00   15.00    --  -15.53  87.00 136.00   60
  4  ω    -13.00  87.00   1.00   15.00    --   14.75  57.00 -30.00  100
  5  ω     39.00 104.00   1.00   15.00    --   14.75 178.00  90.00   65
  6  ω     39.00 104.00   1.00   15.00    --   14.75 178.00 -60.00   65
  7  ω    -13.00  87.00   1.00   15.00    --   14.75  57.00-120.00  100
  8  ω    -13.00  87.00   1.00   15.00    --   14.75  57.00 -60.00  100
  9  ω    -42.00  24.00   1.00   15.00    --   14.75 -77.00-180.00   66
 10  ω     11.00  38.00   1.00   15.00    --   14.75 -77.00-180.00   27
 11  ω   -102.00 -59.00   1.00   15.00    --  -15.53 178.00-150.00   43
 12  ω    -23.00  16.00   1.00   15.00    --  -15.53 -77.00-120.00   39
 13  ω    -46.00  20.00   1.00   15.00    --  -15.53  77.00-120.00   66
 14  ω    -30.00  16.00   1.00   15.00    --  -15.53 -87.00  19.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463603000
_diffrn_orient_matrix_UB_12      -0.0100681000
_diffrn_orient_matrix_UB_13      -0.0021869000
_diffrn_orient_matrix_UB_21      0.0115702000
_diffrn_orient_matrix_UB_22      -0.0503794000
_diffrn_orient_matrix_UB_23      0.0173805000
_diffrn_orient_matrix_UB_31      0.0050306000
_diffrn_orient_matrix_UB_32      0.0230627000
_diffrn_orient_matrix_UB_33      0.0370203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7433
_reflns_number_total             10125
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.045
_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)+(0.0339P)²+3.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          ?
_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, All O(H) groups
2. Others
 Fixed Sof: F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
3.a Ternary CH refined with riding coordinates:
 C26(H26)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68122(2) 0.52260(2) 0.30986(2) 0.03828(7) Uani 1 1 d . . . . .
Cl1 Cl 0.64683(5) 0.70871(6) 0.30599(5) 0.05918(18) Uani 1 1 d . . . . .
O1 O 0.98487(15) 0.5794(2) 0.56426(12) 0.0694(6) Uani 1 1 d . . . . .
H1 H 0.962134 0.574975 0.517748 0.104 Uiso 1 1 calc R U . . .
N1 N 0.70836(14) 0.54726(18) 0.20299(11) 0.0435(5) Uani 1 1 d . . . . .
N2 N 0.64795(16) 0.5392(2) 0.13331(13) 0.0571(6) Uani 1 1 d . . . . .
N3 N 0.68829(17) 0.5511(2) 0.07843(13) 0.0573(6) Uani 1 1 d . . . . .
N4 N 0.77765(15) 0.56635(17) 0.11253(11) 0.0433(5) Uani 1 1 d . . . . .
N5 N 0.81841(13) 0.57170(16) 0.35797(11) 0.0389(4) Uani 1 1 d . . . . .
N6 N 0.85351(14) 0.58435(18) 0.43873(11) 0.0442(5) Uani 1 1 d . . . . .
C1 C 0.88349(16) 0.5828(2) 0.32403(13) 0.0409(5) Uani 1 1 d . . . . .
H1A H 0.941358 0.594247 0.355126 0.049 Uiso 1 1 calc R U . . .
C2 C 0.87346(17) 0.5790(2) 0.24204(14) 0.0407(5) Uani 1 1 d . . . . .
C3 C 0.94446(19) 0.5979(2) 0.21014(16) 0.0493(6) Uani 1 1 d . . . . .
H3 H 1.001832 0.607909 0.242501 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9334(2) 0.6027(2) 0.12878(16) 0.0506(6) Uani 1 1 d . . . . .
C5 C 1.0081(3) 0.6278(3) 0.0989(2) 0.0686(9) Uani 1 1 d . . . . .
H5 H 1.064976 0.637517 0.132107 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9969(3) 0.6377(3) 0.0215(2) 0.0829(12) Uani 1 1 d . . . . .
H6 H 1.045705 0.656407 0.001741 0.099 Uiso 1 1 calc R U . . .
C7 C 0.9133(3) 0.6202(3) -0.0276(2) 0.0762(11) Uani 1 1 d . . . . .
H7 H 0.907771 0.627205 -0.080369 0.091 Uiso 1 1 calc R U . . .
C8 C 0.8366(3) 0.5928(2) -0.00332(16) 0.0617(8) Uani 1 1 d . . . . .
C9 C 0.8491(2) 0.5870(2) 0.07703(15) 0.0486(6) Uani 1 1 d . . . . .
C10 C 0.78844(17) 0.56411(19) 0.18956(13) 0.0385(5) Uani 1 1 d . . . . .
C11 C 0.7485(3) 0.5712(4) -0.06062(18) 0.0892(12) Uani 1 1 d . . . . .
H11A H 0.704348 0.622501 -0.054383 0.134 Uiso 1 1 calc R U . . .
H11B H 0.727834 0.501220 -0.052250 0.134 Uiso 1 1 calc R U . . .
H11C H 0.756939 0.575897 -0.111952 0.134 Uiso 1 1 calc R U . . .
C12 C 0.79976(18) 0.6193(2) 0.47783(14) 0.0439(5) Uani 1 1 d . . . . .
H12 H 0.740545 0.637462 0.453103 0.053 Uiso 1 1 calc R U . . .
C13 C 0.83165(18) 0.6304(2) 0.56089(14) 0.0450(6) Uani 1 1 d . . . . .
C14 C 0.7700(2) 0.6613(2) 0.60318(17) 0.0577(7) Uani 1 1 d . . . . .
H14 H 0.710166 0.675666 0.577834 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7981(3) 0.6704(3) 0.68301(19) 0.0708(10) Uani 1 1 d . . . . .
H15 H 0.756743 0.689105 0.711225 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8866(3) 0.6519(3) 0.71999(18) 0.0715(10) Uani 1 1 d . . . . .
H16 H 0.905163 0.659112 0.773331 0.086 Uiso 1 1 calc R U . . .
C17 C 0.9483(3) 0.6229(3) 0.67992(17) 0.0643(8) Uani 1 1 d . . . . .
H17 H 1.008433 0.611820 0.705918 0.077 Uiso 1 1 calc R U . . .
C18 C 0.9213(2) 0.6099(2) 0.60046(15) 0.0516(6) Uani 1 1 d . . . . .
C19 C 0.70508(19) 0.3584(2) 0.35284(16) 0.0493(6) Uani 1 1 d . . . . .
C20 C 0.64723(19) 0.3584(2) 0.27866(16) 0.0486(6) Uani 1 1 d . . . . .
H20 H 0.662099 0.317457 0.240296 0.058 Uiso 1 1 calc R U . . .
C21 C 0.56634(19) 0.4193(2) 0.26056(17) 0.0529(6) Uani 1 1 d . . . . .
H21 H 0.528871 0.416961 0.210880 0.063 Uiso 1 1 calc R U . . .
C22 C 0.54220(19) 0.4830(2) 0.3167(2) 0.0554(7) Uani 1 1 d . . . . .
C23 C 0.6006(2) 0.4822(2) 0.39206(18) 0.0557(7) Uani 1 1 d . . . . .
H23 H 0.586103 0.523387 0.430444 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6789(2) 0.4213(2) 0.40971(16) 0.0524(7) Uani 1 1 d . . . . .
H24 H 0.715087 0.421654 0.459900 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7917(2) 0.2963(3) 0.3715(2) 0.0731(9) Uani 1 1 d . . . . .
H25A H 0.810828 0.283677 0.325015 0.110 Uiso 1 1 calc R U . . .
H25B H 0.782285 0.229719 0.394354 0.110 Uiso 1 1 calc R U . . .
H25C H 0.837600 0.335911 0.407087 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4585(2) 0.5531(3) 0.2995(3) 0.0857(12) Uani 1 1 d . . . . .
H26 H 0.474132 0.619190 0.328590 0.103 Uiso 1 1 calc R U . . .
C27 C 0.3865(4) 0.4973(5) 0.3301(5) 0.178(4) Uani 1 1 d . . . . .
H27A H 0.406440 0.491549 0.385216 0.266 Uiso 1 1 calc R U . . .
H27B H 0.376223 0.427649 0.307885 0.266 Uiso 1 1 calc R U . . .
H27C H 0.331289 0.537402 0.316525 0.266 Uiso 1 1 calc R U . . .
C28 C 0.4256(3) 0.5817(4) 0.2147(3) 0.139(2) Uani 1 1 d . . . . .
H28A H 0.373156 0.626380 0.207346 0.208 Uiso 1 1 calc R U . . .
H28B H 0.410280 0.518121 0.184741 0.208 Uiso 1 1 calc R U . . .
H28C H 0.472676 0.618785 0.198365 0.208 Uiso 1 1 calc R U . . .
P1 P 0.82841(6) 0.24731(7) 0.12539(5) 0.05707(19) Uani 1 1 d . . . . .
F1 F 0.8484(2) 0.1784(3) 0.20119(14) 0.1225(10) Uani 1 1 d . . . . .
F2 F 0.80797(19) 0.3172(2) 0.04985(14) 0.1117(9) Uani 1 1 d . . . . .
F3 F 0.8416(8) 0.3441(5) 0.1840(4) 0.116(2) Uani 0.5 1 d . . P A 1
F4 F 0.7247(3) 0.2468(10) 0.1290(5) 0.115(2) Uani 0.5 1 d . . P A 1
F5 F 0.8139(10) 0.1458(6) 0.0778(4) 0.145(3) Uani 0.5 1 d . . P A 1
F6 F 0.9312(4) 0.2458(9) 0.1353(5) 0.106(2) Uani 0.5 1 d . . P A 1
F7 F 0.9085(8) 0.3295(11) 0.1484(5) 0.162(3) Uani 0.5 1 d . . P A 2
F8 F 0.7665(9) 0.3250(7) 0.1528(5) 0.119(2) Uani 0.5 1 d . . P A 2
F9 F 0.7480(7) 0.1777(8) 0.0869(5) 0.125(2) Uani 0.5 1 d . . P A 2
F10 F 0.8943(9) 0.1775(9) 0.0893(7) 0.149(4) Uani 0.5 1 d . . P A 2
N7 N 0.4614(5) 0.1832(7) -0.0002(4) 0.207(3) Uani 1 1 d . . . . .
C29 C 0.5584(5) 0.3372(6) -0.0102(5) 0.194(4) Uani 1 1 d . . . . .
H29A H 0.541954 0.362168 -0.062577 0.291 Uiso 1 1 calc R U . . .
H29B H 0.620335 0.314041 0.002411 0.291 Uiso 1 1 calc R U . . .
H29C H 0.551381 0.393636 0.023849 0.291 Uiso 1 1 calc R U . . .
C30 C 0.5032(4) 0.2535(5) -0.0022(3) 0.1101(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3999(7) . ?
Ru1 N1 2.077(2) . ?
Ru1 N5 2.146(2) . ?
Ru1 C19 2.206(3) . ?
Ru1 C20 2.172(3) . ?
Ru1 C21 2.185(3) . ?
Ru1 C22 2.210(3) . ?
Ru1 C23 2.197(3) . ?
Ru1 C24 2.202(3) . ?
O1 H1 0.8200 . ?
O1 C18 1.348(3) . ?
N1 N2 1.357(3) . ?
N1 C10 1.319(3) . ?
N2 N3 1.290(3) . ?
N3 N4 1.361(3) . ?
N4 C9 1.414(3) . ?
N4 C10 1.347(3) . ?
N5 N6 1.420(3) . ?
N5 C1 1.293(3) . ?
N6 C12 1.280(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.437(3) . ?
C2 C3 1.364(3) . ?
C2 C10 1.412(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.424(4) . ?
C4 C5 1.408(4) . ?
C4 C9 1.399(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(5) . ?
C8 C9 1.404(4) . ?
C8 C11 1.498(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.451(3) . ?
C13 C14 1.400(4) . ?
C13 C18 1.399(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.423(4) . ?
C19 C25 1.500(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.420(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(4) . ?
C22 C23 1.420(4) . ?
C22 C26 1.519(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.515(6) . ?
C26 C28 1.518(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P1 F1 1.575(2) . ?
P1 F2 1.578(2) . ?
P1 F3 1.588(5) . ?
P1 F4 1.598(5) . ?
P1 F5 1.522(6) . ?
P1 F6 1.533(5) . ?
P1 F7 1.576(7) . ?
P1 F8 1.523(5) . ?
P1 F9 1.526(6) . ?
P1 F10 1.587(6) . ?
N7 C30 1.096(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.379(8) . ?

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 Ru1 Cl1 85.37(6) . . ?
N1 Ru1 N5 85.94(8) . . ?
N1 Ru1 C19 114.07(10) . . ?
N1 Ru1 C20 89.73(10) . . ?
N1 Ru1 C21 92.31(10) . . ?
N1 Ru1 C22 119.82(11) . . ?
N1 Ru1 C23 157.33(11) . . ?
N1 Ru1 C24 151.64(10) . . ?
N5 Ru1 Cl1 85.08(6) . . ?
N5 Ru1 C19 94.05(9) . . ?
N5 Ru1 C20 121.62(9) . . ?
N5 Ru1 C21 159.66(10) . . ?
N5 Ru1 C22 153.59(10) . . ?
N5 Ru1 C23 116.72(10) . . ?
N5 Ru1 C24 92.98(9) . . ?
C19 Ru1 Cl1 160.47(8) . . ?
C19 Ru1 C22 81.18(11) . . ?
C20 Ru1 Cl1 152.48(8) . . ?
C20 Ru1 C19 37.27(11) . . ?
C20 Ru1 C21 38.05(10) . . ?
C20 Ru1 C22 68.18(11) . . ?
C20 Ru1 C23 79.28(11) . . ?
C20 Ru1 C24 66.77(11) . . ?
C21 Ru1 Cl1 115.02(8) . . ?
C21 Ru1 C19 68.18(11) . . ?
C21 Ru1 C22 37.26(11) . . ?
C21 Ru1 C23 66.84(11) . . ?
C21 Ru1 C24 79.02(11) . . ?
C22 Ru1 Cl1 90.94(8) . . ?
C23 Ru1 Cl1 95.23(8) . . ?
C23 Ru1 C19 67.71(11) . . ?
C23 Ru1 C22 37.59(12) . . ?
C23 Ru1 C24 36.76(11) . . ?
C24 Ru1 Cl1 122.82(8) . . ?
C24 Ru1 C19 37.66(11) . . ?
C24 Ru1 C22 67.41(12) . . ?
C18 O1 H1 109.5 . . ?
N2 N1 Ru1 126.10(17) . . ?
C10 N1 Ru1 126.62(16) . . ?
C10 N1 N2 107.0(2) . . ?
N3 N2 N1 110.3(2) . . ?
N2 N3 N4 106.8(2) . . ?
N3 N4 C9 128.4(2) . . ?
C10 N4 N3 108.1(2) . . ?
C10 N4 C9 123.4(2) . . ?
N6 N5 Ru1 121.62(14) . . ?
C1 N5 Ru1 128.92(16) . . ?
C1 N5 N6 109.04(19) . . ?
C12 N6 N5 117.6(2) . . ?
N5 C1 H1A 117.4 . . ?
N5 C1 C2 125.2(2) . . ?
C2 C1 H1A 117.4 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 C10 116.0(2) . . ?
C10 C2 C1 122.1(2) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.7(3) . . ?
C9 C4 C3 121.8(2) . . ?
C9 C4 C5 118.5(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 118.0 . . ?
C6 C7 C8 124.0(3) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 115.0(3) . . ?
C7 C8 C11 120.8(3) . . ?
C9 C8 C11 124.2(3) . . ?
C4 C9 N4 114.4(2) . . ?
C4 C9 C8 122.6(3) . . ?
C8 C9 N4 123.0(3) . . ?
N1 C10 N4 107.8(2) . . ?
N1 C10 C2 129.7(2) . . ?
N4 C10 C2 122.5(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12 120.1 . . ?
N6 C12 C13 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 118.7(3) . . ?
C18 C13 C12 122.5(2) . . ?
C18 C13 C14 118.7(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
O1 C18 C13 122.6(2) . . ?
O1 C18 C17 117.4(3) . . ?
C17 C18 C13 120.0(3) . . ?
C20 C19 Ru1 70.06(15) . . ?
C20 C19 C24 117.1(3) . . ?
C20 C19 C25 121.6(3) . . ?
C24 C19 Ru1 71.04(16) . . ?
C24 C19 C25 121.3(3) . . ?
C25 C19 Ru1 128.8(2) . . ?
Ru1 C20 H20 129.1 . . ?
C19 C20 Ru1 72.67(15) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 Ru1 71.45(15) . . ?
C21 C20 H20 119.2 . . ?
Ru1 C21 H21 130.2 . . ?
C20 C21 Ru1 70.51(15) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 Ru1 72.34(16) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 Ru1 70.40(15) . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 C26 122.9(3) . . ?
C23 C22 Ru1 70.72(16) . . ?
C23 C22 C26 119.6(3) . . ?
C26 C22 Ru1 128.8(2) . . ?
Ru1 C23 H23 129.8 . . ?
C22 C23 Ru1 71.69(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 Ru1 71.83(15) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
Ru1 C24 H24 130.9 . . ?
C19 C24 Ru1 71.30(15) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 Ru1 71.41(16) . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C27 C26 C22 107.8(4) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 112.5(5) . . ?
C28 C26 C22 113.1(4) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 P1 F2 179.46(17) . . ?
F1 P1 F3 83.7(3) . . ?
F1 P1 F4 86.9(3) . . ?
F1 P1 F7 99.5(4) . . ?
F1 P1 F10 92.1(3) . . ?
F2 P1 F3 95.9(3) . . ?
F2 P1 F4 92.9(2) . . ?
F2 P1 F10 88.4(3) . . ?
F3 P1 F4 86.6(5) . . ?
F5 P1 F1 89.3(4) . . ?
F5 P1 F2 91.1(4) . . ?
F5 P1 F3 172.6(5) . . ?
F5 P1 F4 90.6(6) . . ?
F5 P1 F6 93.3(5) . . ?
F6 P1 F1 85.4(3) . . ?
F6 P1 F2 94.9(3) . . ?
F6 P1 F3 88.5(5) . . ?
F6 P1 F4 171.3(4) . . ?
F7 P1 F2 80.4(4) . . ?
F7 P1 F10 86.8(6) . . ?
F8 P1 F1 94.6(3) . . ?
F8 P1 F2 84.9(3) . . ?
F8 P1 F7 89.7(6) . . ?
F8 P1 F9 91.2(5) . . ?
F8 P1 F10 172.8(4) . . ?
F9 P1 F1 91.9(3) . . ?
F9 P1 F2 88.2(3) . . ?
F9 P1 F7 168.4(4) . . ?
F9 P1 F10 91.0(6) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
N7 C30 C29 174.6(9) . . ?

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 N1 N2 N3 -174.81(19) . . . . ?
Ru1 N1 C10 N4 174.39(16) . . . . ?
Ru1 N1 C10 C2 -6.1(4) . . . . ?
Ru1 N5 N6 C12 -35.1(3) . . . . ?
Ru1 N5 C1 C2 9.7(4) . . . . ?
Ru1 C19 C20 C21 -54.3(2) . . . . ?
Ru1 C19 C24 C23 52.9(2) . . . . ?
Ru1 C20 C21 C22 -54.1(2) . . . . ?
Ru1 C21 C22 C23 -54.6(2) . . . . ?
Ru1 C21 C22 C26 124.2(3) . . . . ?
Ru1 C22 C23 C24 -54.0(2) . . . . ?
Ru1 C22 C26 C27 -167.3(4) . . . . ?
Ru1 C22 C26 C28 67.7(5) . . . . ?
Ru1 C23 C24 C19 -52.9(2) . . . . ?
N1 N2 N3 N4 0.6(3) . . . . ?
N2 N1 C10 N4 -0.1(3) . . . . ?
N2 N1 C10 C2 179.4(3) . . . . ?
N2 N3 N4 C9 -177.4(3) . . . . ?
N2 N3 N4 C10 -0.6(3) . . . . ?
N3 N4 C9 C4 177.8(3) . . . . ?
N3 N4 C9 C8 -1.3(4) . . . . ?
N3 N4 C10 N1 0.4(3) . . . . ?
N3 N4 C10 C2 -179.1(2) . . . . ?
N5 N6 C12 C13 178.1(2) . . . . ?
N5 C1 C2 C3 176.0(3) . . . . ?
N5 C1 C2 C10 1.2(4) . . . . ?
N6 N5 C1 C2 -177.8(2) . . . . ?
N6 C12 C13 C14 -175.3(3) . . . . ?
N6 C12 C13 C18 3.6(4) . . . . ?
C1 N5 N6 C12 151.7(2) . . . . ?
C1 C2 C3 C4 -174.8(2) . . . . ?
C1 C2 C10 N1 -3.2(4) . . . . ?
C1 C2 C10 N4 176.2(2) . . . . ?
C2 C3 C4 C5 176.8(3) . . . . ?
C2 C3 C4 C9 -0.8(4) . . . . ?
C3 C2 C10 N1 -178.2(3) . . . . ?
C3 C2 C10 N4 1.2(4) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
C3 C4 C9 N4 0.0(4) . . . . ?
C3 C4 C9 C8 179.1(3) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C5 C4 C9 N4 -177.6(3) . . . . ?
C5 C4 C9 C8 1.6(4) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C6 C7 C8 C11 -177.8(4) . . . . ?
C7 C8 C9 N4 176.2(3) . . . . ?
C7 C8 C9 C4 -2.9(4) . . . . ?
C9 N4 C10 N1 177.4(2) . . . . ?
C9 N4 C10 C2 -2.1(4) . . . . ?
C9 C4 C5 C6 1.0(5) . . . . ?
C10 N1 N2 N3 -0.3(3) . . . . ?
C10 N4 C9 C4 1.4(4) . . . . ?
C10 N4 C9 C8 -177.7(3) . . . . ?
C10 C2 C3 C4 0.2(4) . . . . ?
C11 C8 C9 N4 -4.1(5) . . . . ?
C11 C8 C9 C4 176.8(3) . . . . ?
C12 C13 C14 C15 178.6(3) . . . . ?
C12 C13 C18 O1 0.8(4) . . . . ?
C12 C13 C18 C17 179.4(3) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
C14 C13 C18 O1 179.7(3) . . . . ?
C14 C13 C18 C17 -1.7(4) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C17 C18 O1 -178.9(3) . . . . ?
C16 C17 C18 C13 2.5(5) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
C19 C20 C21 Ru1 54.9(2) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C19 C24 Ru1 -54.5(2) . . . . ?
C20 C19 C24 C23 -1.6(4) . . . . ?
C20 C21 C22 Ru1 53.3(2) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C20 C21 C22 C26 177.5(3) . . . . ?
C21 C22 C23 Ru1 54.4(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C26 C27 102.2(5) . . . . ?
C21 C22 C26 C28 -22.8(5) . . . . ?
C22 C23 C24 Ru1 54.0(2) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C23 C22 C26 C27 -79.1(5) . . . . ?
C23 C22 C26 C28 156.0(4) . . . . ?
C24 C19 C20 Ru1 55.0(2) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
C25 C19 C20 Ru1 -124.0(3) . . . . ?
C25 C19 C20 C21 -178.3(3) . . . . ?
C25 C19 C24 Ru1 124.5(3) . . . . ?
C25 C19 C24 C23 177.4(3) . . . . ?
C26 C22 C23 Ru1 -124.4(3) . . . . ?
C26 C22 C23 C24 -178.5(3) . . . . ?

_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 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.635
