# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_1817_autored
_database_code_depnum_ccdc_archive 'CCDC 2497985'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical university of denmark
Denmark
;
_audit_update_record             
;
2025-10-26 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-10-03
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H37 Cl N2 O P2 Ru'
_chemical_formula_sum            'C16 H37 Cl N2 O P2 Ru'
_chemical_formula_weight         471.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H37 B1 F4 P2 N2 O1 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.63369(18)
_cell_length_b                   10.63542(9)
_cell_length_c                   20.78902(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.5461(10)
_cell_angle_gamma                90
_cell_volume                     4349.85(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33875
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      76.6300
_cell_measurement_theta_min      3.5750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.720
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.2292
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  27.00   1.00    1.00    --  -41.18  57.00 -30.00   96
  2  ω    -66.00  39.00   1.00    1.00    --  -41.18  19.00-120.00  105
  3  ω   -113.00 -26.00   1.00    1.00    --  -41.18 -38.00  60.00   87
  4  ω     36.00  62.00   1.00    1.00    --   41.18-125.00 -60.00   26
  5  ω     23.00  92.00   1.00    1.00    --   41.18-125.00  60.00   69
  6  ω     40.00  86.00   1.00    1.00    --   41.18-125.00-150.00   46
  7  ω     31.00  74.00   1.00    1.00    --  112.00 -15.00 -30.00   43
  8  ω     37.00  62.00   1.00    1.00    --  112.00-111.00  30.00   25
  9  ω     69.00  95.00   1.00    1.00    --  112.00 -52.00-123.29   26
 10  ω    104.00 130.00   1.00    1.00    --  112.00 178.00   0.00   26
 11  ω     87.00 113.00   1.00    1.00    --  112.00 -77.00 120.00   26
 12  ω     41.00 102.00   1.00    1.00    --  112.00 -30.00 150.00   61
 13  ω     58.00  84.00   1.00    1.00    --  112.00 178.00  60.00   26
 14  ω    110.00 151.00   1.00    1.00    --  112.00 178.00  60.00   41
 15  ω    109.00 134.00   1.00    1.00    --  112.00 -61.00   0.00   25
 16  ω     85.00 111.00   1.00    1.00    --  112.00-104.00 105.25   26
 17  ω     85.00 113.00   1.00    1.00    --  112.00-111.00-150.00   28
 18  ω    113.00 177.00   1.00    1.00    --  112.00  61.00 120.00   64
 19  ω     96.00 130.00   1.00    1.00    --  112.00  45.00 -60.00   34
 20  ω     88.00 127.00   1.00    1.00    --  112.00  61.00  90.00   39
 21  ω     87.00 113.00   1.00    1.00    --  112.00-111.00 150.00   26
 22  ω     64.00 113.00   1.00    1.00    --  112.00-111.00 -60.00   49
 23  ω     37.00  68.00   1.00    1.00    --  112.00-111.00-150.00   31
 24  ω     77.00 112.00   1.00    1.00    --  112.00-111.00  30.00   35
 25  ω     44.00  86.00   1.00    1.00    --  112.00 -95.00-150.00   42
 26  ω     88.00 113.00   1.00    1.00    --  112.00-111.00  90.00   25
 27  ω     60.00  87.00   1.00    1.00    --  112.00  15.00   0.00   27
 28  ω     74.00 113.00   1.00    1.00    --  112.00-111.00-180.00   39
 29  ω     36.00 102.00   1.00    1.00    --  112.00-111.00 -90.00   66
 30  ω    137.00 163.00   1.00    1.00    --  112.00  45.00  90.00   26
 31  ω    125.00 164.00   1.00    1.00    --  112.00 -15.00 150.00   39
 32  ω     42.00  68.00   1.00    1.00    --  112.00 -15.00 150.00   26
 33  ω     81.00 107.00   1.00    1.00    --  112.00 -95.00  30.00   26
 34  ω     96.00 122.00   1.00    1.00    --  112.00 -77.00-150.00   26
 35  ω     50.00  80.00   1.00    1.00    --  112.00 -77.00-150.00   30
 36  ω     87.00 140.00   1.00    1.00    --  112.00 -30.00 -30.00   53
 37  ω     80.00 116.00   1.00    1.00    --  112.00  77.00 150.00   36
 38  ω     40.00 124.00   1.00    1.00    --  112.00 -61.00 120.00   84
 39  ω     37.00  63.00   1.00    1.00    --  112.00 -95.00  30.00   26
 40  ω     44.00 134.00   1.00    1.00    --  112.00 -61.00 -30.00   90
 41  ω    131.00 177.00   1.00    1.00    --  112.00  30.00-150.00   46
 42  ω     86.00 140.00   1.00    1.00    --  112.00  77.00  60.00   54
 43  ω    153.00 178.00   1.00    1.00    --  112.00  77.00  60.00   25
 44  ω     48.00  92.00   1.00    1.00    --  112.00 -77.00 -30.00   44
 45  ω    112.00 140.00   1.00    1.00    --  112.00 -77.00 -30.00   28
 46  ω     36.00  65.00   1.00    1.00    --  112.00 -77.00 120.00   29
 47  ω     88.00 167.00   1.00    1.00    --  112.00  45.00-180.00   79
 48  ω     38.00  64.00   1.00    1.00    --  112.00-104.00 105.25   26
 49  ω     80.00 113.00   1.00    1.00    --  112.00-111.00 120.00   33
 50  ω    103.00 132.00   1.00    1.00    --  112.00 111.00-150.00   29
 51  ω     34.00 100.00   1.00    1.00    --  112.00 -95.00 -30.00   66
 52  ω     49.00  98.00   1.00    1.00    --  112.00 -95.00 120.00   49
 53  ω     73.00 100.00   1.00    1.00    --  112.00 -45.00 -30.00   27
 54  ω     59.00  85.00   1.00    1.00    --  112.00 -45.00 120.00   26
 55  ω     78.00 112.00   1.00    1.00    --  112.00-111.00-120.00   34
 56  ω     40.00  66.00   1.00    1.00    --  112.00 -95.00 -90.00   26
 57  ω     84.00 109.00   1.00    1.00    --  112.00 -95.00  60.00   25
 58  ω     94.00 119.00   1.00    1.00    --  112.00  45.00 -30.00   25
 59  ω    136.00 161.00   1.00    1.00    --  112.00  45.00 -30.00   25
 60  ω     87.00 145.00   1.00    1.00    --  112.00  45.00  60.00   58
 61  ω     75.00 100.00   1.00    1.00    --  112.00 -66.00 117.50   25
 62  ω     71.00  96.00   1.00    1.00    --  112.00 178.00-150.00   25
 63  ω     76.00 101.00   1.00    1.00    --  112.00 178.00  30.00   25
 64  ω     87.00 122.00   1.00    1.00    --  112.00  61.00 -90.00   35
 65  ω     70.00  95.00   1.00    1.00    --  112.00 -61.00-180.00   25
 66  ω    138.00 163.00   1.00    1.00    --  112.00 -15.00   0.00   25
 67  ω     50.00  75.00   1.00    1.00    --  112.00 -15.00 120.00   25
 68  ω    109.00 137.00   1.00    1.00    --  112.00 -15.00 120.00   28
 69  ω     52.00  78.00   1.00    1.00    --  112.00  -1.00-162.46   26
 70  ω    129.00 154.00   1.00    1.00    --  112.00  -1.00-162.46   25
 71  ω     99.00 130.00   1.00    1.00    --  112.00-141.00  46.22   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377444000
_diffrn_orient_matrix_UB_12      0.0988825000
_diffrn_orient_matrix_UB_13      -0.0520190000
_diffrn_orient_matrix_UB_21      -0.0182387000
_diffrn_orient_matrix_UB_22      -0.1019777000
_diffrn_orient_matrix_UB_23      -0.0551627000
_diffrn_orient_matrix_UB_31      -0.0661208000
_diffrn_orient_matrix_UB_32      -0.0283044000
_diffrn_orient_matrix_UB_33      0.0171694000
_diffrn_oxdiff_digest_od_ed      
;

;
_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                8144
_reflns_number_total             9145
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 39.46 (release 15-03-2018))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+2.6381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N10(H10), C6(H6), N7(H7), C11(H11), C12(H12), C16(H16), C18(H18), C20(H20),
 C24(H24), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C15(H15A,H15B),
 C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C4(H4A,
 H4B,H4C), C37(H37A,H37B,H37C), C2(H2A,H2B,H2C), C41(H41A,H41B,H41C), C1(H1A,
 H1B,H1C)
;
_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 0.33761(2) 0.60407(2) 0.41334(2) 0.01086(4) Uani 1 1 d . . . . .
Ru2 Ru -0.08721(2) 0.55149(2) 0.33152(2) 0.01050(4) Uani 1 1 d . . . . .
P5 P 0.34590(2) 0.76937(5) 0.49063(2) 0.01210(10) Uani 1 1 d . . . . .
P6 P -0.01252(3) 0.38338(5) 0.33398(3) 0.01339(10) Uani 1 1 d . . . . .
P8 P -0.13319(3) 0.74060(5) 0.35534(3) 0.01369(10) Uani 1 1 d . . . . .
N10 N 0.00715(8) 0.63171(17) 0.40182(9) 0.0143(3) Uani 1 1 d . . . . .
H10 H 0.010787 0.598454 0.447765 0.017 Uiso 1 1 calc R U . . .
O11 O -0.15443(11) 0.5556(2) 0.18643(9) 0.0390(5) Uani 1 1 d . . . . .
O12 O 0.19797(9) 0.6438(2) 0.32972(10) 0.0338(4) Uani 1 1 d . . . . .
N13 N 0.25630(10) 0.63336(19) 0.36160(9) 0.0197(4) Uani 1 1 d . . . . .
N15 N -0.13021(10) 0.54815(19) 0.24558(10) 0.0209(4) Uani 1 1 d . . . . .
Cl1 Cl -0.09775(2) 0.47425(5) 0.44409(2) 0.01634(9) Uani 1 1 d . . . . .
P2 P 0.35133(3) 0.40942(5) 0.36506(3) 0.01386(10) Uani 1 1 d . . . . .
Cl3 Cl 0.46162(2) 0.65125(5) 0.42354(3) 0.01702(10) Uani 1 1 d . . . . .
C6 C 0.40078(11) 0.9059(2) 0.48702(11) 0.0164(4) Uani 1 1 d . . . . .
H6 H 0.448145 0.872135 0.498812 0.020 Uiso 1 1 calc R U . . .
N7 N 0.38961(9) 0.49948(16) 0.50729(8) 0.0124(3) Uani 1 1 d . . . . .
H7 H 0.439445 0.503311 0.512926 0.015 Uiso 1 1 calc R U . . .
C8 C 0.37958(11) 0.5550(2) 0.56884(10) 0.0168(4) Uani 1 1 d . . . . .
H8A H 0.410582 0.514039 0.609240 0.020 Uiso 1 1 calc R U . . .
H8B H 0.332294 0.540061 0.569068 0.020 Uiso 1 1 calc R U . . .
C9 C 0.37014(11) 0.3645(2) 0.50052(11) 0.0166(4) Uani 1 1 d . . . . .
H9A H 0.320800 0.355702 0.493928 0.020 Uiso 1 1 calc R U . . .
H9B H 0.395012 0.318381 0.541973 0.020 Uiso 1 1 calc R U . . .
C10 C 0.07050(11) 0.4456(2) 0.38466(11) 0.0201(4) Uani 1 1 d . . . . .
H10A H 0.081462 0.413602 0.431444 0.024 Uiso 1 1 calc R U . . .
H10B H 0.106349 0.416479 0.365458 0.024 Uiso 1 1 calc R U . . .
C11 C 0.41740(12) 0.3985(2) 0.32132(11) 0.0201(4) Uani 1 1 d . . . . .
H11 H 0.460775 0.424181 0.355646 0.024 Uiso 1 1 calc R U . . .
C12 C 0.00378(11) 0.3275(2) 0.25596(11) 0.0194(4) Uani 1 1 d . . . . .
H12 H 0.041881 0.265389 0.269116 0.023 Uiso 1 1 calc R U . . .
C13 C 0.39366(11) 0.6957(2) 0.57135(10) 0.0166(4) Uani 1 1 d . . . . .
H13A H 0.442940 0.710436 0.580032 0.020 Uiso 1 1 calc R U . . .
H13B H 0.379969 0.734188 0.608631 0.020 Uiso 1 1 calc R U . . .
C15 C 0.38780(11) 0.3105(2) 0.43997(11) 0.0173(4) Uani 1 1 d . . . . .
H15A H 0.369647 0.223974 0.430944 0.021 Uiso 1 1 calc R U . . .
H15B H 0.437803 0.306584 0.449972 0.021 Uiso 1 1 calc R U . . .
C16 C -0.19558(12) 0.7369(2) 0.40322(12) 0.0232(5) Uani 1 1 d . . . . .
H16 H -0.170935 0.699098 0.447962 0.028 Uiso 1 1 calc R U . . .
C17 C -0.09312(13) 0.1884(2) 0.36159(13) 0.0261(5) Uani 1 1 d . . . . .
H17A H -0.125960 0.256564 0.358237 0.039 Uiso 1 1 calc R U . . .
H17B H -0.097528 0.126966 0.395137 0.039 Uiso 1 1 calc R U . . .
H17C H -0.102044 0.147177 0.317623 0.039 Uiso 1 1 calc R U . . .
C18 C 0.27760(12) 0.3164(2) 0.31480(13) 0.0266(5) Uani 1 1 d . . . . .
H18 H 0.295178 0.234216 0.303592 0.032 Uiso 1 1 calc R U . . .
C19 C 0.02654(13) 0.4378(3) 0.22049(13) 0.0274(5) Uani 1 1 d . . . . .
H19A H 0.033327 0.408439 0.178314 0.041 Uiso 1 1 calc R U . . .
H19B H 0.069280 0.472179 0.249940 0.041 Uiso 1 1 calc R U . . .
H19C H -0.008443 0.503432 0.210555 0.041 Uiso 1 1 calc R U . . .
C20 C 0.26895(11) 0.8346(2) 0.50676(11) 0.0180(4) Uani 1 1 d . . . . .
H20 H 0.283883 0.898028 0.543809 0.022 Uiso 1 1 calc R U . . .
C21 C -0.05948(12) 0.8151(2) 0.41674(11) 0.0210(4) Uani 1 1 d . . . . .
H21A H -0.062861 0.907619 0.411378 0.025 Uiso 1 1 calc R U . . .
H21B H -0.059665 0.794396 0.463108 0.025 Uiso 1 1 calc R U . . .
C22 C 0.06875(10) 0.5885(2) 0.38507(11) 0.0192(4) Uani 1 1 d . . . . .
H22A H 0.110049 0.621217 0.418887 0.023 Uiso 1 1 calc R U . . .
H22B H 0.067902 0.621108 0.340215 0.023 Uiso 1 1 calc R U . . .
C23 C 0.22293(12) 0.9013(3) 0.44413(13) 0.0272(5) Uani 1 1 d . . . . .
H23A H 0.247147 0.973309 0.432933 0.041 Uiso 1 1 calc R U . . .
H23B H 0.181617 0.930733 0.453396 0.041 Uiso 1 1 calc R U . . .
H23C H 0.210622 0.842513 0.406079 0.041 Uiso 1 1 calc R U . . .
C24 C -0.16477(12) 0.8603(2) 0.28827(11) 0.0201(4) Uani 1 1 d . . . . .
H24 H -0.172841 0.940169 0.310052 0.024 Uiso 1 1 calc R U . . .
C25 C -0.05811(13) 0.2616(2) 0.20793(12) 0.0260(5) Uani 1 1 d . . . . .
H25A H -0.096811 0.319636 0.195894 0.039 Uiso 1 1 calc R U . . .
H25B H -0.069592 0.187385 0.230206 0.039 Uiso 1 1 calc R U . . .
H25C H -0.047480 0.235775 0.167001 0.039 Uiso 1 1 calc R U . . .
C26 C 0.40234(13) 1.0083(2) 0.53909(12) 0.0229(5) Uani 1 1 d . . . . .
H26A H 0.358423 1.051798 0.526960 0.034 Uiso 1 1 calc R U . . .
H26B H 0.438404 1.068819 0.539886 0.034 Uiso 1 1 calc R U . . .
H26C H 0.411178 0.970050 0.583786 0.034 Uiso 1 1 calc R U . . .
C27 C 0.22988(12) 0.7312(3) 0.53018(13) 0.0260(5) Uani 1 1 d . . . . .
H27A H 0.220390 0.662065 0.497483 0.039 Uiso 1 1 calc R U . . .
H27B H 0.186954 0.765251 0.533717 0.039 Uiso 1 1 calc R U . . .
H27C H 0.257223 0.699867 0.574359 0.039 Uiso 1 1 calc R U . . .
C28 C -0.11082(14) 0.8859(2) 0.25267(13) 0.0261(5) Uani 1 1 d . . . . .
H28A H -0.069923 0.920553 0.285152 0.039 Uiso 1 1 calc R U . . .
H28B H -0.128707 0.946322 0.216013 0.039 Uiso 1 1 calc R U . . .
H28C H -0.099400 0.807148 0.234121 0.039 Uiso 1 1 calc R U . . .
C29 C 0.00670(11) 0.7699(2) 0.40642(12) 0.0221(5) Uani 1 1 d . . . . .
H29A H 0.011741 0.806942 0.364502 0.027 Uiso 1 1 calc R U . . .
H29B H 0.045563 0.798142 0.444632 0.027 Uiso 1 1 calc R U . . .
C30 C 0.38522(13) 0.9582(2) 0.41540(12) 0.0224(5) Uani 1 1 d . . . . .
H30A H 0.384621 0.889148 0.383989 0.034 Uiso 1 1 calc R U . . .
H30B H 0.420309 1.019104 0.413776 0.034 Uiso 1 1 calc R U . . .
H30C H 0.340751 0.999678 0.402561 0.034 Uiso 1 1 calc R U . . .
C31 C -0.02105(12) 0.2425(2) 0.38308(11) 0.0201(4) Uani 1 1 d . . . . .
H31 H -0.013007 0.272747 0.430388 0.024 Uiso 1 1 calc R U . . .
C32 C 0.40711(17) 0.4924(3) 0.26351(15) 0.0384(7) Uani 1 1 d . . . . .
H32A H 0.368749 0.465443 0.225303 0.058 Uiso 1 1 calc R U . . .
H32B H 0.448379 0.496162 0.249525 0.058 Uiso 1 1 calc R U . . .
H32C H 0.397614 0.575748 0.278609 0.058 Uiso 1 1 calc R U . . .
C3 C 0.24005(16) 0.3809(3) 0.24857(15) 0.0445(8) Uani 1 1 d . . . . .
H3A H 0.201189 0.329278 0.223868 0.067 Uiso 1 1 calc R U . . .
H3B H 0.270947 0.391569 0.221240 0.067 Uiso 1 1 calc R U . . .
H3C H 0.223889 0.463497 0.258038 0.067 Uiso 1 1 calc R U . . .
C34 C 0.03346(14) 0.1418(2) 0.38730(14) 0.0294(5) Uani 1 1 d . . . . .
H34A H 0.030463 0.076920 0.419736 0.044 Uiso 1 1 calc R U . . .
H34B H 0.078577 0.180798 0.402062 0.044 Uiso 1 1 calc R U . . .
H34C H 0.026106 0.103570 0.342782 0.044 Uiso 1 1 calc R U . . .
C4 C 0.22975(14) 0.2883(3) 0.35694(18) 0.0432(8) Uani 1 1 d . . . . .
H4A H 0.215166 0.367489 0.372337 0.065 Uiso 1 1 calc R U . . .
H4B H 0.253648 0.237102 0.396103 0.065 Uiso 1 1 calc R U . . .
H4C H 0.189877 0.242393 0.329309 0.065 Uiso 1 1 calc R U . . .
C37 C -0.25469(13) 0.6484(3) 0.37178(16) 0.0339(6) Uani 1 1 d . . . . .
H37A H -0.285431 0.646979 0.399668 0.051 Uiso 1 1 calc R U . . .
H37B H -0.237244 0.563504 0.369112 0.051 Uiso 1 1 calc R U . . .
H37C H -0.279426 0.677870 0.326339 0.051 Uiso 1 1 calc R U . . .
C2 C -0.23215(13) 0.8193(3) 0.23778(13) 0.0301(5) Uani 1 1 d . . . . .
H2A H -0.227125 0.734930 0.220956 0.045 Uiso 1 1 calc R U . . .
H2B H -0.244738 0.878572 0.199940 0.045 Uiso 1 1 calc R U . . .
H2C H -0.267720 0.818207 0.260139 0.045 Uiso 1 1 calc R U . . .
C41 C -0.21845(16) 0.8670(3) 0.41896(16) 0.0351(6) Uani 1 1 d . . . . .
H41A H -0.246187 0.906501 0.377114 0.053 Uiso 1 1 calc R U . . .
H41B H -0.178450 0.919315 0.439498 0.053 Uiso 1 1 calc R U . . .
H41C H -0.245361 0.858625 0.450337 0.053 Uiso 1 1 calc R U . . .
C1 C 0.42995(12) 0.2652(2) 0.30037(13) 0.0250(5) Uani 1 1 d . . . . .
H1A H 0.437864 0.208789 0.339250 0.037 Uiso 1 1 calc R U . . .
H1B H 0.469909 0.264929 0.284176 0.037 Uiso 1 1 calc R U . . .
H1C H 0.390148 0.236415 0.264252 0.037 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
Ru1 P5 2.3529(5) . ?
Ru1 N13 1.7266(19) . ?
Ru1 P2 2.3547(5) . ?
Ru1 Cl3 2.5528(5) . ?
Ru1 N7 2.2225(17) . ?
Ru2 P6 2.3509(5) . ?
Ru2 P8 2.3396(5) . ?
Ru2 N10 2.2223(17) . ?
Ru2 N15 1.739(2) . ?
Ru2 Cl1 2.5505(5) . ?
P5 C6 1.857(2) . ?
P5 C13 1.845(2) . ?
P5 C20 1.854(2) . ?
P6 C10 1.842(2) . ?
P6 C12 1.851(2) . ?
P6 C31 1.851(2) . ?
P8 C16 1.850(2) . ?
P8 C21 1.844(2) . ?
P8 C24 1.855(2) . ?
N10 H10 1.0000 . ?
N10 C22 1.488(3) . ?
N10 C29 1.473(3) . ?
O11 N15 1.182(3) . ?
O12 N13 1.191(3) . ?
P2 C11 1.856(2) . ?
P2 C15 1.842(2) . ?
P2 C18 1.851(2) . ?
C6 H6 1.0000 . ?
C6 C26 1.529(3) . ?
C6 C30 1.530(3) . ?
N7 H7 1.0000 . ?
N7 C8 1.479(3) . ?
N7 C9 1.486(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C13 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C15 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C22 1.521(3) . ?
C11 H11 1.0000 . ?
C11 C32 1.527(3) . ?
C11 C1 1.528(3) . ?
C12 H12 1.0000 . ?
C12 C19 1.533(3) . ?
C12 C25 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C37 1.523(4) . ?
C16 C41 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C31 1.530(3) . ?
C18 H18 1.0000 . ?
C18 C3 1.525(4) . ?
C18 C4 1.534(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C23 1.534(3) . ?
C20 C27 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C29 1.523(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C28 1.536(3) . ?
C24 C2 1.531(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C34 1.536(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
P5 Ru1 P2 162.684(19) . . ?
P5 Ru1 Cl3 86.086(17) . . ?
N13 Ru1 P5 98.49(6) . . ?
N13 Ru1 P2 96.44(6) . . ?
N13 Ru1 Cl3 141.05(7) . . ?
N13 Ru1 N7 139.36(8) . . ?
P2 Ru1 Cl3 87.818(17) . . ?
N7 Ru1 P5 81.80(5) . . ?
N7 Ru1 P2 81.16(5) . . ?
N7 Ru1 Cl3 79.58(4) . . ?
P6 Ru2 Cl1 88.382(17) . . ?
P8 Ru2 P6 162.592(19) . . ?
P8 Ru2 Cl1 86.015(17) . . ?
N10 Ru2 P6 80.74(5) . . ?
N10 Ru2 P8 82.04(5) . . ?
N10 Ru2 Cl1 79.66(5) . . ?
N15 Ru2 P6 97.75(6) . . ?
N15 Ru2 P8 96.95(6) . . ?
N15 Ru2 N10 139.28(8) . . ?
N15 Ru2 Cl1 141.05(7) . . ?
C6 P5 Ru1 118.45(7) . . ?
C13 P5 Ru1 102.29(7) . . ?
C13 P5 C6 101.76(10) . . ?
C13 P5 C20 104.25(10) . . ?
C20 P5 Ru1 120.89(7) . . ?
C20 P5 C6 106.29(10) . . ?
C10 P6 Ru2 103.29(7) . . ?
C10 P6 C12 103.48(10) . . ?
C10 P6 C31 101.65(11) . . ?
C12 P6 Ru2 121.07(8) . . ?
C12 P6 C31 107.22(10) . . ?
C31 P6 Ru2 117.19(7) . . ?
C16 P8 Ru2 119.20(8) . . ?
C16 P8 C24 105.98(11) . . ?
C21 P8 Ru2 102.33(7) . . ?
C21 P8 C16 101.49(11) . . ?
C21 P8 C24 104.76(11) . . ?
C24 P8 Ru2 120.26(7) . . ?
Ru2 N10 H10 106.9 . . ?
C22 N10 Ru2 111.62(13) . . ?
C22 N10 H10 106.9 . . ?
C29 N10 Ru2 113.85(13) . . ?
C29 N10 H10 106.9 . . ?
C29 N10 C22 110.23(17) . . ?
O12 N13 Ru1 172.96(19) . . ?
O11 N15 Ru2 172.7(2) . . ?
C11 P2 Ru1 117.67(8) . . ?
C15 P2 Ru1 102.28(7) . . ?
C15 P2 C11 101.84(10) . . ?
C15 P2 C18 103.21(12) . . ?
C18 P2 Ru1 121.78(8) . . ?
C18 P2 C11 106.86(11) . . ?
P5 C6 H6 105.8 . . ?
C26 C6 P5 114.30(15) . . ?
C26 C6 H6 105.8 . . ?
C26 C6 C30 112.56(19) . . ?
C30 C6 P5 111.82(16) . . ?
C30 C6 H6 105.8 . . ?
Ru1 N7 H7 106.8 . . ?
C8 N7 Ru1 113.84(12) . . ?
C8 N7 H7 106.8 . . ?
C8 N7 C9 111.29(16) . . ?
C9 N7 Ru1 110.80(12) . . ?
C9 N7 H7 106.8 . . ?
N7 C8 H8A 109.6 . . ?
N7 C8 H8B 109.6 . . ?
N7 C8 C13 110.29(17) . . ?
H8A C8 H8B 108.1 . . ?
C13 C8 H8A 109.6 . . ?
C13 C8 H8B 109.6 . . ?
N7 C9 H9A 110.0 . . ?
N7 C9 H9B 110.0 . . ?
N7 C9 C15 108.49(16) . . ?
H9A C9 H9B 108.4 . . ?
C15 C9 H9A 110.0 . . ?
C15 C9 H9B 110.0 . . ?
P6 C10 H10A 109.7 . . ?
P6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C22 C10 P6 110.03(15) . . ?
C22 C10 H10A 109.7 . . ?
C22 C10 H10B 109.7 . . ?
P2 C11 H11 105.4 . . ?
C32 C11 P2 113.33(17) . . ?
C32 C11 H11 105.4 . . ?
C32 C11 C1 112.2(2) . . ?
C1 C11 P2 114.24(16) . . ?
C1 C11 H11 105.4 . . ?
P6 C12 H12 107.9 . . ?
C19 C12 P6 109.81(16) . . ?
C19 C12 H12 107.9 . . ?
C19 C12 C25 110.6(2) . . ?
C25 C12 P6 112.44(15) . . ?
C25 C12 H12 107.9 . . ?
P5 C13 H13A 109.7 . . ?
P5 C13 H13B 109.7 . . ?
C8 C13 P5 110.01(15) . . ?
C8 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
P2 C15 H15A 109.6 . . ?
P2 C15 H15B 109.6 . . ?
C9 C15 P2 110.16(15) . . ?
C9 C15 H15A 109.6 . . ?
C9 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
P8 C16 H16 105.5 . . ?
C37 C16 P8 112.30(17) . . ?
C37 C16 H16 105.5 . . ?
C37 C16 C41 113.1(2) . . ?
C41 C16 P8 113.92(17) . . ?
C41 C16 H16 105.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C17 H17A 109.5 . . ?
C31 C17 H17B 109.5 . . ?
C31 C17 H17C 109.5 . . ?
P2 C18 H18 107.7 . . ?
C3 C18 P2 112.1(2) . . ?
C3 C18 H18 107.7 . . ?
C3 C18 C4 111.4(2) . . ?
C4 C18 P2 110.04(18) . . ?
C4 C18 H18 107.7 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P5 C20 H20 108.1 . . ?
C23 C20 P5 111.37(15) . . ?
C23 C20 H20 108.1 . . ?
C27 C20 P5 110.56(16) . . ?
C27 C20 H20 108.1 . . ?
C27 C20 C23 110.6(2) . . ?
P8 C21 H21A 109.5 . . ?
P8 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C29 C21 P8 110.75(15) . . ?
C29 C21 H21A 109.5 . . ?
C29 C21 H21B 109.5 . . ?
N10 C22 C10 109.47(17) . . ?
N10 C22 H22A 109.8 . . ?
N10 C22 H22B 109.8 . . ?
C10 C22 H22A 109.8 . . ?
C10 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P8 C24 H24 108.1 . . ?
C28 C24 P8 110.03(16) . . ?
C28 C24 H24 108.1 . . ?
C2 C24 P8 111.13(16) . . ?
C2 C24 H24 108.1 . . ?
C2 C24 C28 111.1(2) . . ?
C12 C25 H25A 109.5 . . ?
C12 C25 H25B 109.5 . . ?
C12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 C21 110.36(18) . . ?
N10 C29 H29A 109.6 . . ?
N10 C29 H29B 109.6 . . ?
C21 C29 H29A 109.6 . . ?
C21 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C6 C30 H30A 109.5 . . ?
C6 C30 H30B 109.5 . . ?
C6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P6 C31 H31 105.5 . . ?
C17 C31 P6 112.88(16) . . ?
C17 C31 H31 105.5 . . ?
C17 C31 C34 112.7(2) . . ?
C34 C31 P6 113.95(16) . . ?
C34 C31 H31 105.5 . . ?
C11 C32 H32A 109.5 . . ?
C11 C32 H32B 109.5 . . ?
C11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C3 H3A 109.5 . . ?
C18 C3 H3B 109.5 . . ?
C18 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C4 H4A 109.5 . . ?
C18 C4 H4B 109.5 . . ?
C18 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C37 H37A 109.5 . . ?
C16 C37 H37B 109.5 . . ?
C16 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C2 H2A 109.5 . . ?
C24 C2 H2B 109.5 . . ?
C24 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C1 H1A 109.5 . . ?
C11 C1 H1B 109.5 . . ?
C11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 P5 C6 C26 179.69(14) . . . . ?
Ru1 P5 C6 C30 50.32(17) . . . . ?
Ru1 P5 C13 C8 -28.80(15) . . . . ?
Ru1 P5 C20 C23 -66.40(18) . . . . ?
Ru1 P5 C20 C27 57.02(18) . . . . ?
Ru1 P2 C11 C32 -58.1(2) . . . . ?
Ru1 P2 C11 C1 171.69(14) . . . . ?
Ru1 P2 C15 C9 22.74(16) . . . . ?
Ru1 P2 C18 C3 67.4(2) . . . . ?
Ru1 P2 C18 C4 -57.1(2) . . . . ?
Ru1 N7 C8 C13 -48.8(2) . . . . ?
Ru1 N7 C9 C15 57.41(18) . . . . ?
Ru2 P6 C10 C22 -20.69(16) . . . . ?
Ru2 P6 C12 C19 54.01(18) . . . . ?
Ru2 P6 C12 C25 -69.64(19) . . . . ?
Ru2 P6 C31 C17 54.89(18) . . . . ?
Ru2 P6 C31 C34 -174.94(15) . . . . ?
Ru2 P8 C16 C37 -53.2(2) . . . . ?
Ru2 P8 C16 C41 176.58(17) . . . . ?
Ru2 P8 C21 C29 26.85(17) . . . . ?
Ru2 P8 C24 C28 -50.03(19) . . . . ?
Ru2 P8 C24 C2 73.49(18) . . . . ?
Ru2 N10 C22 C10 -55.8(2) . . . . ?
Ru2 N10 C29 C21 48.2(2) . . . . ?
P6 C10 C22 N10 48.9(2) . . . . ?
P8 C21 C29 N10 -48.8(2) . . . . ?
C6 P5 C13 C8 -151.72(15) . . . . ?
C6 P5 C20 C23 72.47(18) . . . . ?
C6 P5 C20 C27 -164.11(16) . . . . ?
N7 C8 C13 P5 50.5(2) . . . . ?
N7 C9 C15 P2 -51.7(2) . . . . ?
C8 N7 C9 C15 -174.85(17) . . . . ?
C9 N7 C8 C13 -174.84(17) . . . . ?
C10 P6 C12 C19 -60.85(18) . . . . ?
C10 P6 C12 C25 175.49(17) . . . . ?
C10 P6 C31 C17 166.59(16) . . . . ?
C10 P6 C31 C34 -63.2(2) . . . . ?
C11 P2 C15 C9 144.83(15) . . . . ?
C11 P2 C18 C3 -71.9(2) . . . . ?
C11 P2 C18 C4 163.6(2) . . . . ?
C12 P6 C10 C22 106.32(16) . . . . ?
C12 P6 C31 C17 -85.17(17) . . . . ?
C12 P6 C31 C34 45.0(2) . . . . ?
C13 P5 C6 C26 -69.21(18) . . . . ?
C13 P5 C6 C30 161.43(15) . . . . ?
C13 P5 C20 C23 179.53(17) . . . . ?
C13 P5 C20 C27 -57.05(18) . . . . ?
C15 P2 C11 C32 -168.94(19) . . . . ?
C15 P2 C11 C1 60.88(19) . . . . ?
C15 P2 C18 C3 -178.88(18) . . . . ?
C15 P2 C18 C4 56.6(2) . . . . ?
C16 P8 C21 C29 150.49(17) . . . . ?
C16 P8 C24 C28 170.98(17) . . . . ?
C16 P8 C24 C2 -65.50(19) . . . . ?
C18 P2 C11 C32 83.1(2) . . . . ?
C18 P2 C11 C1 -47.0(2) . . . . ?
C18 P2 C15 C9 -104.47(16) . . . . ?
C20 P5 C6 C26 39.63(19) . . . . ?
C20 P5 C6 C30 -89.74(17) . . . . ?
C20 P5 C13 C8 97.88(16) . . . . ?
C21 P8 C16 C37 -164.52(19) . . . . ?
C21 P8 C16 C41 65.3(2) . . . . ?
C21 P8 C24 C28 64.14(18) . . . . ?
C21 P8 C24 C2 -172.35(17) . . . . ?
C22 N10 C29 C21 174.49(18) . . . . ?
C24 P8 C16 C37 86.3(2) . . . . ?
C24 P8 C16 C41 -43.9(2) . . . . ?
C24 P8 C21 C29 -99.38(17) . . . . ?
C29 N10 C22 C10 176.65(18) . . . . ?
C31 P6 C10 C22 -142.56(16) . . . . ?
C31 P6 C12 C19 -167.81(16) . . . . ?
C31 P6 C12 C25 68.54(19) . . . . ?

_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 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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_exp_1930_autored
_database_code_depnum_ccdc_archive 'CCDC 2497986'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical university of denmark
Denmark
;
_audit_update_record             
;
2025-10-26 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-10-03
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H37 Br N2 O P2 Ru'
_chemical_formula_sum            'C16 H37 Br N2 O P2 Ru'
_chemical_formula_weight         516.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H37 N2 O1 Br1 P2 Ru1'
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'
Br Br -0.2901 2.4595 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6223(2)
_cell_length_b                   13.6476(2)
_cell_length_c                   14.3545(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.602(2)
_cell_angle_gamma                90
_cell_volume                     2251.25(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21276
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      29.3100
_cell_measurement_theta_min      3.8250
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.689
_diffrn_reflns_theta_min         3.236
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  72.00   1.00    3.27    --   10.87  37.00  90.00   84
  2  ω      2.00  32.00   1.00    3.27    --   10.87 -37.00 -90.00   30
  3  ω    -12.00  30.00   1.00    3.27    --   10.87  37.00-150.00   42
  4  ω    -33.00  17.00   1.00    3.27    --  -11.58 -77.00 150.00   50
  5  ω    -25.00   3.00   1.00    3.27    --  -11.58  77.00   0.00   28
  6  ω    -63.00  60.00   1.00    3.27    --   10.87   0.00 -30.00  123
  7  ω    -12.00  79.00   1.00    3.27    --   10.87  37.00   0.00   91
  8  ω    -41.00  43.00   1.00    3.27    --   10.87 -77.00 -90.00   84
  9  ω    -21.00  43.00   1.00    3.27    --   10.87 -77.00 150.00   64
 10  ω    -68.00 -27.00   1.00    3.27    --  -11.58 125.00 106.45   41
 11  ω    -34.00  20.00   1.00    3.27    --  -11.58 -77.00  30.00   54
 12  ω    -69.00 -40.00   1.00    3.27    --  -11.58 127.00 -23.57   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0508193000
_diffrn_orient_matrix_UB_12      -0.0293749000
_diffrn_orient_matrix_UB_13      0.0040357000
_diffrn_orient_matrix_UB_21      -0.0348921000
_diffrn_orient_matrix_UB_22      -0.0428562000
_diffrn_orient_matrix_UB_23      -0.0039792000
_diffrn_orient_matrix_UB_31      -0.0023714000
_diffrn_orient_matrix_UB_32      0.0010345000
_diffrn_orient_matrix_UB_33      -0.0496857000
_diffrn_oxdiff_digest_hkl        
;
436d39a57760670f085448cc0da4f7ac910f20
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                5235
_reflns_number_total             5925
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.110a (release 18-05-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005), C009(H009), C00C(H00G), C00D(H00H), C00I(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00A(H00C,H00D), C00B(H00E,H00F), C00G(H00O,H00P)
2.c Idealised Me refined as rotating group:
 C00E(H00I,H00J,H00K), C00F(H00L,H00M,H00N), C00H(H00Q,H00R,H00S), C00J(H00U,
 H00V,H00W), C00K(H00X,H00Y,H), C00L(H00Z,HA,HB), C00M(H00,HC,HD), C00N(H1,HE,
 HF)
;
_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
Ru01 Ru 0.58269(2) 0.63136(2) 0.71965(2) 0.01636(6) Uani 1 1 d . . . . .
Br02 Br 0.56537(2) 0.66281(2) 0.53251(2) 0.02318(7) Uani 1 1 d . . . . .
P003 P 0.38322(5) 0.66513(4) 0.70884(4) 0.02039(12) Uani 1 1 d . . . . .
P004 P 0.76051(5) 0.55096(4) 0.71563(4) 0.02105(12) Uani 1 1 d . . . . .
N005 N 0.51438(16) 0.48671(14) 0.66580(12) 0.0225(4) Uani 1 1 d . . . . .
H005 H 0.507446 0.489680 0.595571 0.027 Uiso 1 1 calc R U . . .
N006 N 0.62611(16) 0.69583(14) 0.82454(13) 0.0229(4) Uani 1 1 d . . . . .
O007 O 0.65236(17) 0.73211(15) 0.89876(12) 0.0399(5) Uani 1 1 d . . . . .
C008 C 0.5949(2) 0.40506(18) 0.69677(17) 0.0294(5) Uani 1 1 d . . . . .
H00A H 0.565269 0.343774 0.664924 0.035 Uiso 1 1 calc R U . . .
H00B H 0.599484 0.395449 0.765585 0.035 Uiso 1 1 calc R U . . .
C009 C 0.31581(19) 0.75789(18) 0.62337(15) 0.0247(5) Uani 1 1 d . . . . .
H009 H 0.323351 0.731418 0.559606 0.030 Uiso 1 1 calc R U . . .
C00A C 0.7140(2) 0.42745(17) 0.67330(17) 0.0301(5) Uani 1 1 d . . . . .
H00C H 0.712571 0.423826 0.604249 0.036 Uiso 1 1 calc R U . . .
H00D H 0.770318 0.378192 0.703192 0.036 Uiso 1 1 calc R U . . .
C00B C 0.3972(2) 0.46435(18) 0.68766(17) 0.0311(5) Uani 1 1 d . . . . .
H00E H 0.401461 0.451521 0.755974 0.037 Uiso 1 1 calc R U . . .
H00F H 0.366678 0.404780 0.653120 0.037 Uiso 1 1 calc R U . . .
C00C C 0.3177(2) 0.6840(2) 0.81784(17) 0.0313(5) Uani 1 1 d . . . . .
H00G H 0.231151 0.683458 0.799942 0.038 Uiso 1 1 calc R U . . .
C00D C 0.85384(19) 0.59088(18) 0.62893(15) 0.0250(5) Uani 1 1 d . . . . .
H00H H 0.807155 0.579602 0.565469 0.030 Uiso 1 1 calc R U . . .
C00E C 0.3519(2) 0.7823(2) 0.86438(17) 0.0336(6) Uani 1 1 d . . . . .
H00I H 0.436155 0.783818 0.884897 0.050 Uiso 1 1 calc R U . . .
H00J H 0.311525 0.791052 0.919070 0.050 Uiso 1 1 calc R U . . .
H00K H 0.329917 0.835282 0.819101 0.050 Uiso 1 1 calc R U . . .
C00F C 0.3824(2) 0.85478(19) 0.63187(18) 0.0325(5) Uani 1 1 d . . . . .
H00L H 0.372674 0.886899 0.691249 0.049 Uiso 1 1 calc R U . . .
H00M H 0.352105 0.897465 0.578953 0.049 Uiso 1 1 calc R U . . .
H00N H 0.465232 0.842130 0.630855 0.049 Uiso 1 1 calc R U . . .
C00G C 0.3159(2) 0.55010(19) 0.65947(18) 0.0308(5) Uani 1 1 d . . . . .
H00O H 0.241186 0.539359 0.683205 0.037 Uiso 1 1 calc R U . . .
H00P H 0.299636 0.554898 0.589922 0.037 Uiso 1 1 calc R U . . .
C00H C 0.8790(2) 0.70087(19) 0.63479(16) 0.0284(5) Uani 1 1 d . . . . .
H00Q H 0.806141 0.736792 0.635642 0.043 Uiso 1 1 calc R U . . .
H00R H 0.914177 0.721224 0.579951 0.043 Uiso 1 1 calc R U . . .
H00S H 0.932767 0.715084 0.692537 0.043 Uiso 1 1 calc R U . . .
C00I C 0.8602(2) 0.52625(18) 0.82654(16) 0.0278(5) Uani 1 1 d . . . . .
H00T H 0.921641 0.480270 0.811134 0.033 Uiso 1 1 calc R U . . .
C00J C 0.9215(2) 0.6181(2) 0.86960(17) 0.0323(6) Uani 1 1 d . . . . .
H00U H 0.971333 0.644829 0.826376 0.048 Uiso 1 1 calc R U . . .
H00V H 0.969247 0.601402 0.929669 0.048 Uiso 1 1 calc R U . . .
H00W H 0.863317 0.667160 0.880385 0.048 Uiso 1 1 calc R U . . .
C00K C 0.7956(2) 0.4750(2) 0.89761(17) 0.0362(6) Uani 1 1 d . . . . .
H00X H 0.730924 0.516233 0.910720 0.054 Uiso 1 1 calc R U . . .
H00Y H 0.849156 0.463604 0.956130 0.054 Uiso 1 1 calc R U . . .
H H 0.765268 0.412071 0.871683 0.054 Uiso 1 1 calc R U . . .
C00L C 0.1850(2) 0.7716(2) 0.62409(18) 0.0365(6) Uani 1 1 d . . . . .
H00Z H 0.145705 0.708002 0.614768 0.055 Uiso 1 1 calc R U . . .
HA H 0.153268 0.816233 0.573210 0.055 Uiso 1 1 calc R U . . .
HB H 0.172339 0.799192 0.684761 0.055 Uiso 1 1 calc R U . . .
C00M C 0.9649(2) 0.5299(2) 0.63098(19) 0.0374(6) Uani 1 1 d . . . . .
H00 H 1.016469 0.541415 0.690468 0.056 Uiso 1 1 calc R U . . .
HC H 1.004601 0.549001 0.578184 0.056 Uiso 1 1 calc R U . . .
HD H 0.944548 0.460209 0.625604 0.056 Uiso 1 1 calc R U . . .
C00N C 0.3506(3) 0.6005(2) 0.8887(2) 0.0484(8) Uani 1 1 d . . . . .
H1 H 0.316067 0.539072 0.862576 0.073 Uiso 1 1 calc R U . . .
HE H 0.321369 0.615430 0.947721 0.073 Uiso 1 1 calc R U . . .
HF H 0.435514 0.593802 0.901077 0.073 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
Ru01 Br02 2.6979(3) . ?
Ru01 P003 2.3460(6) . ?
Ru01 P004 2.3482(6) . ?
Ru01 N005 2.2229(18) . ?
Ru01 N006 1.7518(18) . ?
P003 C009 1.853(2) . ?
P003 C00C 1.858(2) . ?
P003 C00G 1.847(2) . ?
P004 C00A 1.845(2) . ?
P004 C00D 1.851(2) . ?
P004 C00I 1.854(2) . ?
N005 H005 1.0000 . ?
N005 C008 1.480(3) . ?
N005 C00B 1.474(3) . ?
N006 O007 1.173(2) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00A 1.504(4) . ?
C009 H009 1.0000 . ?
C009 C00F 1.528(3) . ?
C009 C00L 1.534(3) . ?
C00A H00C 0.9900 . ?
C00A H00D 0.9900 . ?
C00B H00E 0.9900 . ?
C00B H00F 0.9900 . ?
C00B C00G 1.521(4) . ?
C00C H00G 1.0000 . ?
C00C C00E 1.525(4) . ?
C00C C00N 1.538(4) . ?
C00D H00H 1.0000 . ?
C00D C00H 1.529(4) . ?
C00D C00M 1.532(3) . ?
C00E H00I 0.9800 . ?
C00E H00J 0.9800 . ?
C00E H00K 0.9800 . ?
C00F H00L 0.9800 . ?
C00F H00M 0.9800 . ?
C00F H00N 0.9800 . ?
C00G H00O 0.9900 . ?
C00G H00P 0.9900 . ?
C00H H00Q 0.9800 . ?
C00H H00R 0.9800 . ?
C00H H00S 0.9800 . ?
C00I H00T 1.0000 . ?
C00I C00J 1.527(3) . ?
C00I C00K 1.524(4) . ?
C00J H00U 0.9800 . ?
C00J H00V 0.9800 . ?
C00J H00W 0.9800 . ?
C00K H00X 0.9800 . ?
C00K H00Y 0.9800 . ?
C00K H 0.9800 . ?
C00L H00Z 0.9800 . ?
C00L HA 0.9800 . ?
C00L HB 0.9800 . ?
C00M H00 0.9800 . ?
C00M HC 0.9800 . ?
C00M HD 0.9800 . ?
C00N H1 0.9800 . ?
C00N HE 0.9800 . ?
C00N HF 0.9800 . ?

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
P003 Ru01 Br02 88.689(15) . . ?
P003 Ru01 P004 162.71(2) . . ?
P004 Ru01 Br02 89.126(15) . . ?
N005 Ru01 Br02 79.95(5) . . ?
N005 Ru01 P003 81.57(5) . . ?
N005 Ru01 P004 81.16(5) . . ?
N006 Ru01 Br02 138.15(6) . . ?
N006 Ru01 P003 96.48(6) . . ?
N006 Ru01 P004 96.57(6) . . ?
N006 Ru01 N005 141.90(8) . . ?
C009 P003 Ru01 119.59(7) . . ?
C009 P003 C00C 106.06(11) . . ?
C00C P003 Ru01 119.82(9) . . ?
C00G P003 Ru01 102.48(8) . . ?
C00G P003 C009 102.33(11) . . ?
C00G P003 C00C 103.75(12) . . ?
C00A P004 Ru01 102.68(8) . . ?
C00A P004 C00D 102.69(11) . . ?
C00A P004 C00I 103.36(11) . . ?
C00D P004 Ru01 119.04(8) . . ?
C00D P004 C00I 106.09(11) . . ?
C00I P004 Ru01 120.20(8) . . ?
Ru01 N005 H005 106.6 . . ?
C008 N005 Ru01 112.78(14) . . ?
C008 N005 H005 106.6 . . ?
C00B N005 Ru01 113.77(14) . . ?
C00B N005 H005 106.6 . . ?
C00B N005 C008 110.05(19) . . ?
O007 N006 Ru01 174.28(19) . . ?
N005 C008 H00A 109.7 . . ?
N005 C008 H00B 109.7 . . ?
N005 C008 C00A 109.97(19) . . ?
H00A C008 H00B 108.2 . . ?
C00A C008 H00A 109.7 . . ?
C00A C008 H00B 109.7 . . ?
P003 C009 H009 105.8 . . ?
C00F C009 P003 112.29(16) . . ?
C00F C009 H009 105.8 . . ?
C00F C009 C00L 112.7(2) . . ?
C00L C009 P003 113.58(17) . . ?
C00L C009 H009 105.8 . . ?
P004 C00A H00C 109.6 . . ?
P004 C00A H00D 109.6 . . ?
C008 C00A P004 110.23(17) . . ?
C008 C00A H00C 109.6 . . ?
C008 C00A H00D 109.6 . . ?
H00C C00A H00D 108.1 . . ?
N005 C00B H00E 109.7 . . ?
N005 C00B H00F 109.7 . . ?
N005 C00B C00G 109.94(19) . . ?
H00E C00B H00F 108.2 . . ?
C00G C00B H00E 109.7 . . ?
C00G C00B H00F 109.7 . . ?
P003 C00C H00G 107.8 . . ?
C00E C00C P003 112.23(17) . . ?
C00E C00C H00G 107.8 . . ?
C00E C00C C00N 109.8(2) . . ?
C00N C00C P003 111.18(19) . . ?
C00N C00C H00G 107.8 . . ?
P004 C00D H00H 105.9 . . ?
C00H C00D P004 112.23(15) . . ?
C00H C00D H00H 105.9 . . ?
C00H C00D C00M 112.3(2) . . ?
C00M C00D P004 113.81(18) . . ?
C00M C00D H00H 105.9 . . ?
C00C C00E H00I 109.5 . . ?
C00C C00E H00J 109.5 . . ?
C00C C00E H00K 109.5 . . ?
H00I C00E H00J 109.5 . . ?
H00I C00E H00K 109.5 . . ?
H00J C00E H00K 109.5 . . ?
C009 C00F H00L 109.5 . . ?
C009 C00F H00M 109.5 . . ?
C009 C00F H00N 109.5 . . ?
H00L C00F H00M 109.5 . . ?
H00L C00F H00N 109.5 . . ?
H00M C00F H00N 109.5 . . ?
P003 C00G H00O 109.7 . . ?
P003 C00G H00P 109.7 . . ?
C00B C00G P003 109.95(16) . . ?
C00B C00G H00O 109.7 . . ?
C00B C00G H00P 109.7 . . ?
H00O C00G H00P 108.2 . . ?
C00D C00H H00Q 109.5 . . ?
C00D C00H H00R 109.5 . . ?
C00D C00H H00S 109.5 . . ?
H00Q C00H H00R 109.5 . . ?
H00Q C00H H00S 109.5 . . ?
H00R C00H H00S 109.5 . . ?
P004 C00I H00T 107.4 . . ?
C00J C00I P004 113.08(16) . . ?
C00J C00I H00T 107.4 . . ?
C00K C00I P004 110.57(17) . . ?
C00K C00I H00T 107.4 . . ?
C00K C00I C00J 110.7(2) . . ?
C00I C00J H00U 109.5 . . ?
C00I C00J H00V 109.5 . . ?
C00I C00J H00W 109.5 . . ?
H00U C00J H00V 109.5 . . ?
H00U C00J H00W 109.5 . . ?
H00V C00J H00W 109.5 . . ?
C00I C00K H00X 109.5 . . ?
C00I C00K H00Y 109.5 . . ?
C00I C00K H 109.5 . . ?
H00X C00K H00Y 109.5 . . ?
H00X C00K H 109.5 . . ?
H00Y C00K H 109.5 . . ?
C009 C00L H00Z 109.5 . . ?
C009 C00L HA 109.5 . . ?
C009 C00L HB 109.5 . . ?
H00Z C00L HA 109.5 . . ?
H00Z C00L HB 109.5 . . ?
HA C00L HB 109.5 . . ?
C00D C00M H00 109.5 . . ?
C00D C00M HC 109.5 . . ?
C00D C00M HD 109.5 . . ?
H00 C00M HC 109.5 . . ?
H00 C00M HD 109.5 . . ?
HC C00M HD 109.5 . . ?
C00C C00N H1 109.5 . . ?
C00C C00N HE 109.5 . . ?
C00C C00N HF 109.5 . . ?
H1 C00N HE 109.5 . . ?
H1 C00N HF 109.5 . . ?
HE C00N HF 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
Ru01 P003 C009 C00F -50.99(18) . . . . ?
Ru01 P003 C009 C00L 179.72(14) . . . . ?
Ru01 P003 C00C C00E 73.0(2) . . . . ?
Ru01 P003 C00C C00N -50.5(2) . . . . ?
Ru01 P003 C00G C00B 27.89(18) . . . . ?
Ru01 P004 C00A C008 -25.05(17) . . . . ?
Ru01 P004 C00D C00H 53.45(18) . . . . ?
Ru01 P004 C00D C00M -177.68(14) . . . . ?
Ru01 P004 C00I C00J -73.06(19) . . . . ?
Ru01 P004 C00I C00K 51.7(2) . . . . ?
Ru01 N005 C008 C00A -52.5(2) . . . . ?
Ru01 N005 C00B C00G 50.0(2) . . . . ?
N005 C008 C00A P004 50.1(2) . . . . ?
N005 C00B C00G P003 -50.5(2) . . . . ?
C008 N005 C00B C00G 177.68(18) . . . . ?
C009 P003 C00C C00E -66.2(2) . . . . ?
C009 P003 C00C C00N 170.3(2) . . . . ?
C009 P003 C00G C00B 152.36(16) . . . . ?
C00A P004 C00D C00H 165.93(16) . . . . ?
C00A P004 C00D C00M -65.19(19) . . . . ?
C00A P004 C00I C00J 173.40(18) . . . . ?
C00A P004 C00I C00K -61.9(2) . . . . ?
C00B N005 C008 C00A 179.29(18) . . . . ?
C00C P003 C009 C00F 88.35(18) . . . . ?
C00C P003 C009 C00L -40.9(2) . . . . ?
C00C P003 C00G C00B -97.45(18) . . . . ?
C00D P004 C00A C008 -149.15(17) . . . . ?
C00D P004 C00I C00J 65.7(2) . . . . ?
C00D P004 C00I C00K -169.53(18) . . . . ?
C00G P003 C009 C00F -163.23(17) . . . . ?
C00G P003 C009 C00L 67.48(19) . . . . ?
C00G P003 C00C C00E -173.61(18) . . . . ?
C00G P003 C00C C00N 62.9(2) . . . . ?
C00I P004 C00A C008 100.64(18) . . . . ?
C00I P004 C00D C00H -85.92(18) . . . . ?
C00I P004 C00D C00M 43.0(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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_exp_1938_autored
_database_code_depnum_ccdc_archive 'CCDC 2497987'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical university of denmark
Denmark
;
_audit_update_record             
;
2025-10-26 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-10-03
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H37 I N2 O P2 Ru'
_chemical_formula_sum            'C16 H37 I N2 O P2 Ru'
_chemical_formula_weight         563.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H37 I1 P2 N2 O1 Ru1'
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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7122(3)
_cell_length_b                   13.6832(3)
_cell_length_c                   14.4336(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.665(2)
_cell_angle_gamma                90
_cell_volume                     2292.47(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23163
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      29.4120
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.688
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_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 -25.00   1.00    1.00    --   10.87 -19.00 -90.00   42
  2  ω    -14.00  34.00   1.00    1.00    --   10.87 -37.00 -90.00   48
  3  ω    -13.00  83.00   1.00    1.00    --   10.87  37.00  90.00   96
  4  ω     -6.00  24.00   1.00    1.00    --   10.87  37.00-150.00   30
  5  ω    -12.00  49.00   1.00    1.00    --   10.87  37.00-120.00   61
  6  ω    -41.00 -15.00   1.00    1.00    --   10.87 -57.00   0.00   26
  7  ω     -5.00  21.00   1.00    1.00    --   10.87  19.00   0.00   26
  8  ω    -42.00  20.00   1.00    1.00    --  -11.58 -77.00-180.00   62
  9  ω    -41.00 -15.00   1.00    1.00    --  -11.58 -77.00  90.00   26
 10  ω      4.00  68.00   1.00    1.00    --   10.87  37.00   0.00   64
 11  ω    -56.00  29.00   1.00    1.00    --   10.87 -37.00  30.00   85
 12  ω    -31.00  59.00   1.00    1.00    --  -11.58  37.00-180.00   90
 13  ω    -49.00 -11.00   1.00    1.00    --  -11.58  90.00 -87.43   38
 14  ω    -87.00 -59.00   1.00    1.00    --  -11.58 153.00 -15.53   28
 15  ω    -87.00 -59.00   1.00    1.00    --  -11.58 154.00  99.03   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0593576000
_diffrn_orient_matrix_UB_12      -0.0000438000
_diffrn_orient_matrix_UB_13      0.0180587000
_diffrn_orient_matrix_UB_21      -0.0141643000
_diffrn_orient_matrix_UB_22      -0.0096345000
_diffrn_orient_matrix_UB_23      0.0453491000
_diffrn_orient_matrix_UB_31      0.0026295000
_diffrn_orient_matrix_UB_32      -0.0509911000
_diffrn_orient_matrix_UB_33      -0.0085758000
_diffrn_oxdiff_digest_hkl        
;
43ed443367e9431cc37197158d4883134df1af
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                4946
_reflns_number_total             6088
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.110a (release 18-05-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+3.6916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005), C008(H008), C00C(H00H), C00H(H00S), C00K(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D), C00D(H00I,H00J), C00E(H00K,H00L)
2.c Idealised Me refined as rotating group:
 C00B(H00E,H00F,H00G), C00F(H00M,H00N,H00O), C00G(H00P,H00Q,H00R), C00I(H00T,
 H00U,H00V), C00J(H00W,H00X,H00Y), C00L(H00,H,HA), C00M(H1,HB,HC), C00N(H2,HD,
 HE)
;
_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
I001 I 0.57271(2) 0.32822(2) 0.52926(2) 0.01653(6) Uani 1 1 d . . . . .
Ru02 Ru 0.58551(2) 0.36683(2) 0.72532(2) 0.01255(6) Uani 1 1 d . . . . .
P003 P 0.38767(7) 0.33187(6) 0.71703(6) 0.01653(16) Uani 1 1 d . . . . .
P004 P 0.76109(7) 0.44932(5) 0.72151(5) 0.01646(16) Uani 1 1 d . . . . .
N005 N 0.5160(2) 0.51177(18) 0.67372(18) 0.0180(5) Uani 1 1 d . . . . .
H005 H 0.508127 0.509913 0.603900 0.022 Uiso 1 1 calc R U . . .
O006 O 0.6554(2) 0.26494(18) 0.90134(16) 0.0319(6) Uani 1 1 d . . . . .
N007 N 0.6288(2) 0.30210(18) 0.82751(18) 0.0179(5) Uani 1 1 d . . . . .
C008 C 0.3169(3) 0.2423(2) 0.6322(2) 0.0204(6) Uani 1 1 d . . . . .
H008 H 0.326802 0.268841 0.569232 0.024 Uiso 1 1 calc R U . . .
C009 C 0.5952(3) 0.5933(2) 0.7048(2) 0.0232(7) Uani 1 1 d . . . . .
H00A H 0.599585 0.601755 0.773282 0.028 Uiso 1 1 calc R U . . .
H00B H 0.565662 0.654743 0.674331 0.028 Uiso 1 1 calc R U . . .
C00A C 0.7138(3) 0.5718(2) 0.6796(2) 0.0245(7) Uani 1 1 d . . . . .
H00C H 0.769052 0.621432 0.708232 0.029 Uiso 1 1 calc R U . . .
H00D H 0.712126 0.575101 0.610882 0.029 Uiso 1 1 calc R U . . .
C00B C 0.8880(3) 0.3031(2) 0.6429(2) 0.0244(7) Uani 1 1 d . . . . .
H00E H 0.941309 0.290654 0.699959 0.037 Uiso 1 1 calc R U . . .
H00F H 0.924319 0.284002 0.588270 0.037 Uiso 1 1 calc R U . . .
H00G H 0.817457 0.264929 0.644387 0.037 Uiso 1 1 calc R U . . .
C00C C 0.8581(3) 0.4122(2) 0.6367(2) 0.0205(7) Uani 1 1 d . . . . .
H00H H 0.813055 0.421937 0.573486 0.025 Uiso 1 1 calc R U . . .
C00D C 0.3207(3) 0.4475(2) 0.6714(2) 0.0255(7) Uani 1 1 d . . . . .
H00I H 0.304100 0.444141 0.602378 0.031 Uiso 1 1 calc R U . . .
H00J H 0.246870 0.457336 0.696506 0.031 Uiso 1 1 calc R U . . .
C00E C 0.4006(3) 0.5325(2) 0.6995(2) 0.0238(7) Uani 1 1 d . . . . .
H00K H 0.369258 0.592711 0.667466 0.029 Uiso 1 1 calc R U . . .
H00L H 0.406188 0.543282 0.767740 0.029 Uiso 1 1 calc R U . . .
C00F C 0.3590(3) 0.2121(3) 0.8706(2) 0.0281(8) Uani 1 1 d . . . . .
H00M H 0.337886 0.160246 0.824672 0.042 Uiso 1 1 calc R U . . .
H00N H 0.318433 0.201948 0.924966 0.042 Uiso 1 1 calc R U . . .
H00O H 0.442336 0.210525 0.890433 0.042 Uiso 1 1 calc R U . . .
C00G C 0.3764(3) 0.1423(2) 0.6377(3) 0.0283(8) Uani 1 1 d . . . . .
H00P H 0.459351 0.151192 0.637152 0.043 Uiso 1 1 calc R U . . .
H00Q H 0.344734 0.102525 0.583900 0.043 Uiso 1 1 calc R U . . .
H00R H 0.363219 0.109293 0.695588 0.043 Uiso 1 1 calc R U . . .
C00H C 0.3252(3) 0.3115(3) 0.8264(2) 0.0266(8) Uani 1 1 d . . . . .
H00S H 0.239430 0.312566 0.810650 0.032 Uiso 1 1 calc R U . . .
C00I C 0.1869(3) 0.2337(3) 0.6323(3) 0.0314(8) Uani 1 1 d . . . . .
H00T H 0.171253 0.206492 0.692122 0.047 Uiso 1 1 calc R U . . .
H00U H 0.154345 0.190635 0.581285 0.047 Uiso 1 1 calc R U . . .
H00V H 0.151670 0.298617 0.623534 0.047 Uiso 1 1 calc R U . . .
C00J C 0.9189(3) 0.3851(3) 0.8749(2) 0.0284(8) Uani 1 1 d . . . . .
H00W H 0.862672 0.334025 0.883633 0.043 Uiso 1 1 calc R U . . .
H00X H 0.962421 0.402198 0.935437 0.043 Uiso 1 1 calc R U . . .
H00Y H 0.971962 0.361119 0.832942 0.043 Uiso 1 1 calc R U . . .
C00K C 0.8559(3) 0.4755(2) 0.8320(2) 0.0220(7) Uani 1 1 d . . . . .
H00Z H 0.915827 0.522918 0.817083 0.026 Uiso 1 1 calc R U . . .
C00L C 0.7890(3) 0.5247(3) 0.9028(2) 0.0318(8) Uani 1 1 d . . . . .
H00 H 0.755466 0.585899 0.876558 0.048 Uiso 1 1 calc R U . . .
H H 0.841236 0.538577 0.960158 0.048 Uiso 1 1 calc R U . . .
HA H 0.727355 0.481096 0.917231 0.048 Uiso 1 1 calc R U . . .
C00M C 0.3589(4) 0.3926(3) 0.8979(3) 0.0420(10) Uani 1 1 d . . . . .
H1 H 0.443011 0.398742 0.908772 0.063 Uiso 1 1 calc R U . . .
HB H 0.330303 0.376392 0.956814 0.063 Uiso 1 1 calc R U . . .
HC H 0.325039 0.454604 0.873917 0.063 Uiso 1 1 calc R U . . .
C00N C 0.9653(3) 0.4764(3) 0.6387(3) 0.0324(8) Uani 1 1 d . . . . .
H2 H 0.942419 0.545354 0.635465 0.049 Uiso 1 1 calc R U . . .
HD H 1.005224 0.460427 0.585164 0.049 Uiso 1 1 calc R U . . .
HE H 1.016987 0.464632 0.696837 0.049 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
I001 Ru02 2.8629(3) . ?
Ru02 P003 2.3534(8) . ?
Ru02 P004 2.3530(8) . ?
Ru02 N005 2.234(2) . ?
Ru02 N007 1.737(3) . ?
P003 C008 1.849(3) . ?
P003 C00D 1.848(3) . ?
P003 C00H 1.848(3) . ?
P004 C00A 1.841(3) . ?
P004 C00C 1.849(3) . ?
P004 C00K 1.853(3) . ?
N005 H005 1.0000 . ?
N005 C009 1.482(4) . ?
N005 C00E 1.477(4) . ?
O006 N007 1.184(3) . ?
C008 H008 1.0000 . ?
C008 C00G 1.532(5) . ?
C008 C00I 1.528(5) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00A 1.511(5) . ?
C00A H00C 0.9900 . ?
C00A H00D 0.9900 . ?
C00B H00E 0.9800 . ?
C00B H00F 0.9800 . ?
C00B H00G 0.9800 . ?
C00B C00C 1.533(5) . ?
C00C H00H 1.0000 . ?
C00C C00N 1.531(4) . ?
C00D H00I 0.9900 . ?
C00D H00J 0.9900 . ?
C00D C00E 1.514(5) . ?
C00E H00K 0.9900 . ?
C00E H00L 0.9900 . ?
C00F H00M 0.9800 . ?
C00F H00N 0.9800 . ?
C00F H00O 0.9800 . ?
C00F C00H 1.532(5) . ?
C00G H00P 0.9800 . ?
C00G H00Q 0.9800 . ?
C00G H00R 0.9800 . ?
C00H H00S 1.0000 . ?
C00H C00M 1.531(5) . ?
C00I H00T 0.9800 . ?
C00I H00U 0.9800 . ?
C00I H00V 0.9800 . ?
C00J H00W 0.9800 . ?
C00J H00X 0.9800 . ?
C00J H00Y 0.9800 . ?
C00J C00K 1.528(5) . ?
C00K H00Z 1.0000 . ?
C00K C00L 1.524(5) . ?
C00L H00 0.9800 . ?
C00L H 0.9800 . ?
C00L HA 0.9800 . ?
C00M H1 0.9800 . ?
C00M HB 0.9800 . ?
C00M HC 0.9800 . ?
C00N H2 0.9800 . ?
C00N HD 0.9800 . ?
C00N HE 0.9800 . ?

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
P003 Ru02 I001 89.47(2) . . ?
P004 Ru02 I001 89.78(2) . . ?
P004 Ru02 P003 162.56(3) . . ?
N005 Ru02 I001 82.28(7) . . ?
N005 Ru02 P003 81.43(7) . . ?
N005 Ru02 P004 81.21(7) . . ?
N007 Ru02 I001 135.73(8) . . ?
N007 Ru02 P003 96.52(9) . . ?
N007 Ru02 P004 96.16(9) . . ?
N007 Ru02 N005 142.00(11) . . ?
C008 P003 Ru02 121.32(10) . . ?
C00D P003 Ru02 102.27(11) . . ?
C00D P003 C008 101.55(16) . . ?
C00H P003 Ru02 119.12(12) . . ?
C00H P003 C008 105.79(16) . . ?
C00H P003 C00D 103.65(15) . . ?
C00A P004 Ru02 102.63(11) . . ?
C00A P004 C00C 102.53(15) . . ?
C00A P004 C00K 103.07(15) . . ?
C00C P004 Ru02 119.97(11) . . ?
C00C P004 C00K 105.83(15) . . ?
C00K P004 Ru02 119.86(11) . . ?
Ru02 N005 H005 107.1 . . ?
C009 N005 Ru02 112.44(19) . . ?
C009 N005 H005 107.1 . . ?
C00E N005 Ru02 113.10(19) . . ?
C00E N005 H005 107.1 . . ?
C00E N005 C009 109.7(2) . . ?
O006 N007 Ru02 174.2(2) . . ?
P003 C008 H008 105.4 . . ?
C00G C008 P003 113.4(2) . . ?
C00G C008 H008 105.4 . . ?
C00I C008 P003 114.1(2) . . ?
C00I C008 H008 105.4 . . ?
C00I C008 C00G 112.2(3) . . ?
N005 C009 H00A 109.7 . . ?
N005 C009 H00B 109.7 . . ?
N005 C009 C00A 109.8(3) . . ?
H00A C009 H00B 108.2 . . ?
C00A C009 H00A 109.7 . . ?
C00A C009 H00B 109.7 . . ?
P004 C00A H00C 109.6 . . ?
P004 C00A H00D 109.6 . . ?
C009 C00A P004 110.1(2) . . ?
C009 C00A H00C 109.6 . . ?
C009 C00A H00D 109.6 . . ?
H00C C00A H00D 108.2 . . ?
H00E C00B H00F 109.5 . . ?
H00E C00B H00G 109.5 . . ?
H00F C00B H00G 109.5 . . ?
C00C C00B H00E 109.5 . . ?
C00C C00B H00F 109.5 . . ?
C00C C00B H00G 109.5 . . ?
P004 C00C H00H 105.8 . . ?
C00B C00C P004 112.7(2) . . ?
C00B C00C H00H 105.8 . . ?
C00N C00C P004 113.9(2) . . ?
C00N C00C C00B 112.2(3) . . ?
C00N C00C H00H 105.8 . . ?
P003 C00D H00I 109.6 . . ?
P003 C00D H00J 109.6 . . ?
H00I C00D H00J 108.1 . . ?
C00E C00D P003 110.2(2) . . ?
C00E C00D H00I 109.6 . . ?
C00E C00D H00J 109.6 . . ?
N005 C00E C00D 109.8(3) . . ?
N005 C00E H00K 109.7 . . ?
N005 C00E H00L 109.7 . . ?
C00D C00E H00K 109.7 . . ?
C00D C00E H00L 109.7 . . ?
H00K C00E H00L 108.2 . . ?
H00M C00F H00N 109.5 . . ?
H00M C00F H00O 109.5 . . ?
H00N C00F H00O 109.5 . . ?
C00H C00F H00M 109.5 . . ?
C00H C00F H00N 109.5 . . ?
C00H C00F H00O 109.5 . . ?
C008 C00G H00P 109.5 . . ?
C008 C00G H00Q 109.5 . . ?
C008 C00G H00R 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
H00P C00G H00R 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
P003 C00H H00S 107.7 . . ?
C00F C00H P003 112.3(2) . . ?
C00F C00H H00S 107.7 . . ?
C00M C00H P003 111.8(3) . . ?
C00M C00H C00F 109.5(3) . . ?
C00M C00H H00S 107.7 . . ?
C008 C00I H00T 109.5 . . ?
C008 C00I H00U 109.5 . . ?
C008 C00I H00V 109.5 . . ?
H00T C00I H00U 109.5 . . ?
H00T C00I H00V 109.5 . . ?
H00U C00I H00V 109.5 . . ?
H00W C00J H00X 109.5 . . ?
H00W C00J H00Y 109.5 . . ?
H00X C00J H00Y 109.5 . . ?
C00K C00J H00W 109.5 . . ?
C00K C00J H00X 109.5 . . ?
C00K C00J H00Y 109.5 . . ?
P004 C00K H00Z 107.3 . . ?
C00J C00K P004 113.1(2) . . ?
C00J C00K H00Z 107.3 . . ?
C00L C00K P004 111.1(2) . . ?
C00L C00K C00J 110.5(3) . . ?
C00L C00K H00Z 107.3 . . ?
C00K C00L H00 109.5 . . ?
C00K C00L H 109.5 . . ?
C00K C00L HA 109.5 . . ?
H00 C00L H 109.5 . . ?
H00 C00L HA 109.5 . . ?
H C00L HA 109.5 . . ?
C00H C00M H1 109.5 . . ?
C00H C00M HB 109.5 . . ?
C00H C00M HC 109.5 . . ?
H1 C00M HB 109.5 . . ?
H1 C00M HC 109.5 . . ?
HB C00M HC 109.5 . . ?
C00C C00N H2 109.5 . . ?
C00C C00N HD 109.5 . . ?
C00C C00N HE 109.5 . . ?
H2 C00N HD 109.5 . . ?
H2 C00N HE 109.5 . . ?
HD C00N HE 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
Ru02 P003 C008 C00G 53.6(3) . . . . ?
Ru02 P003 C008 C00I -176.20(19) . . . . ?
Ru02 P003 C00D C00E -27.7(2) . . . . ?
Ru02 P003 C00H C00F -73.9(3) . . . . ?
Ru02 P003 C00H C00M 49.6(3) . . . . ?
Ru02 P004 C00A C009 26.3(2) . . . . ?
Ru02 P004 C00C C00B -54.3(3) . . . . ?
Ru02 P004 C00C C00N 176.6(2) . . . . ?
Ru02 P004 C00K C00J 74.2(3) . . . . ?
Ru02 P004 C00K C00L -50.7(3) . . . . ?
Ru02 N005 C009 C00A 52.6(3) . . . . ?
Ru02 N005 C00E C00D -51.3(3) . . . . ?
P003 C00D C00E N005 51.4(3) . . . . ?
N005 C009 C00A P004 -51.2(3) . . . . ?
C008 P003 C00D C00E -153.7(2) . . . . ?
C008 P003 C00H C00F 67.0(3) . . . . ?
C008 P003 C00H C00M -169.5(3) . . . . ?
C009 N005 C00E C00D -177.7(3) . . . . ?
C00A P004 C00C C00B -167.0(2) . . . . ?
C00A P004 C00C C00N 63.8(3) . . . . ?
C00A P004 C00K C00J -172.7(2) . . . . ?
C00A P004 C00K C00L 62.4(3) . . . . ?
C00C P004 C00A C009 151.3(2) . . . . ?
C00C P004 C00K C00J -65.4(3) . . . . ?
C00C P004 C00K C00L 169.7(2) . . . . ?
C00D P003 C008 C00G 165.8(2) . . . . ?
C00D P003 C008 C00I -64.0(3) . . . . ?
C00D P003 C00H C00F 173.4(3) . . . . ?
C00D P003 C00H C00M -63.1(3) . . . . ?
C00E N005 C009 C00A 179.4(3) . . . . ?
C00H P003 C008 C00G -86.2(3) . . . . ?
C00H P003 C008 C00I 44.0(3) . . . . ?
C00H P003 C00D C00E 96.7(3) . . . . ?
C00K P004 C00A C009 -98.9(2) . . . . ?
C00K P004 C00C C00B 85.3(3) . . . . ?
C00K P004 C00C C00N -43.9(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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_exp_1858
_database_code_depnum_ccdc_archive 'CCDC 2497989'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical university of denmark
Denmark
;
_audit_update_record             
;
2025-10-26 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-10-03
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H36 N2 O P2 Ru'
_chemical_formula_sum            'C16 H36 N2 O P2 Ru'
_chemical_formula_weight         435.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H34 P2 Ru1 N2 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'
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                   7.5893(2)
_cell_length_b                   13.3916(4)
_cell_length_c                   21.8997(5)
_cell_angle_alpha                97.055(2)
_cell_angle_beta                 98.855(2)
_cell_angle_gamma                106.400(2)
_cell_volume                     2077.01(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13240
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      76.5590
_cell_measurement_theta_min      3.7320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.981
_diffrn_reflns_theta_min         3.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.2292
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -7.00   1.00   11.81    --  -41.18 -19.00-120.00   85
  2  ω   -115.00 -19.00   1.00   11.81    --  -41.18 -38.00-180.00   96
  3  ω    -90.00  -8.00   1.00   11.81    --  -41.18 125.00 -30.00   82
  4  ω    -33.00  60.00   1.00   11.81    --   41.18 -38.00  60.00   93
  5  ω     39.00  93.00   1.00   11.81    --   41.18-125.00-120.00   54
  6  ω     48.00  74.00   1.00   11.81    --   41.18-125.00 -60.00   26
  7  ω    110.00 177.00   1.00   50.00    --  112.00  30.00   0.00   67
  8  ω     40.00 137.00   1.00   50.00    --  112.00 -45.00 -90.00   97
  9  ω    104.00 130.00   1.00   50.00    --  112.00 -77.00 120.00   26
 10  ω     37.00 113.00   1.00   50.00    --  112.00-111.00-150.00   76
 11  ω    100.00 150.00   1.00   50.00    --  112.00 111.00  60.00   50
 12  ω     69.00 103.00   1.00   50.00    --  112.00-111.00  30.00   34
 13  ω     54.00  93.00   1.00   50.00    --  112.00 -95.00  60.00   39
 14  ω     65.00  91.00   1.00   50.00    --  112.00-111.00-180.00   26
 15  ω    147.00 177.00   1.00   50.00    --  112.00 111.00  90.00   30
 16  ω     33.00  71.00   1.00   50.00    --  112.00 -95.00-150.00   38
 17  ω    107.00 145.00   1.00   50.00    --  112.00 111.00  90.00   38
 18  ω     58.00 113.00   1.00   50.00    --  112.00-111.00  60.00   55
 19  ω     36.00 112.00   1.00   50.00    --  112.00-111.00 120.00   76
 20  ω    100.00 128.00   1.00   50.00    --  112.00  61.00-150.00   28
 21  ω     36.00 108.00   1.00   50.00    --  112.00-111.00 -60.00   72
 22  ω     83.00 154.00   1.00   50.00    --  112.00  61.00-120.00   71
 23  ω     62.00 113.00   1.00   50.00    --  112.00-111.00 -90.00   51
 24  ω     40.00  65.00   1.00   50.00    --  112.00 -45.00  30.00   25
 25  ω     77.00 135.00   1.00   50.00    --  112.00 -45.00  30.00   58
 26  ω     61.00  87.00   1.00   50.00    --  112.00 178.00-150.00   26
 27  ω    122.00 148.00   1.00   50.00    --  112.00 111.00-180.00   26
 28  ω     54.00 134.00   1.00   50.00    --  112.00 -15.00  30.00   80
 29  ω     93.00 165.00   1.00   50.00    --  112.00  45.00  30.00   72
 30  ω     72.00 108.00   1.00   50.00    --  112.00-111.00 150.00   36
 31  ω    109.00 136.00   1.00   50.00    --  112.00 111.00-120.00   27
 32  ω     59.00 110.00   1.00   50.00    --  112.00 -95.00 -60.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0961940000
_diffrn_orient_matrix_UB_12      -0.0444583000
_diffrn_orient_matrix_UB_13      0.0522075000
_diffrn_orient_matrix_UB_21      -0.1612760000
_diffrn_orient_matrix_UB_22      0.0451221000
_diffrn_orient_matrix_UB_23      -0.0200391000
_diffrn_orient_matrix_UB_31      -0.1064996000
_diffrn_orient_matrix_UB_32      -0.1040441000
_diffrn_orient_matrix_UB_33      -0.0458511000
_diffrn_oxdiff_digest_od_ed      
;

;
_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                7467
_reflns_number_total             8643
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 39.46 (release 15-03-2018))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.8063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0808
_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
2.a Ternary CH refined with riding coordinates:
 C00E(H00U), C00I(H00I), C00L(H00L), C00N(H00), C00O(H1), C00T(H00T),
 C00W(H00W), C00X(H5)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00F(H00C,H00D), C00G(H00V,H00X), C00J(H00Y,H), C00K(H00H,
 H00J), C00M(H00Z,HA), C00P(H00K,H00M), C00V(H4,HF)
2.c Idealised Me refined as rotating group:
 C00H(H00E,H00F,H00G), C00Q(H2,HB,HC), C00R(H3,HD,HE), C00S(H00N,H00O,H00P),
 C00U(H00Q,H00R,H00S), C00Y(H6,HG,HH), C00Z(H7,HI,HJ), C010(H01P,H01Q,H01R),
 C011(H01S,H01T,H01U), C012(H01A,H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,
 H01H,H01I), C015(H01J,H01K,H01L), C016(H01V,H01W,H01X), C017(H01Y,HK,HL),
 C018(H01M,H01N,H01O)
;
_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
Ru01 Ru 1.04176(2) 0.76879(2) 0.64175(2) 0.01953(6) Uani 1 1 d . . . . .
Ru02 Ru -0.00608(2) 0.72303(2) 0.11749(2) 0.01923(6) Uani 1 1 d . . . . .
P003 P 1.17347(8) 0.73097(5) 0.73531(3) 0.01988(12) Uani 1 1 d . . . . .
P004 P 0.18454(9) 0.77302(5) 0.21659(3) 0.02149(13) Uani 1 1 d . . . . .
P005 P 0.85421(9) 0.75979(5) 0.54594(3) 0.02190(13) Uani 1 1 d . . . . .
P006 P -0.16733(9) 0.72899(5) 0.01913(3) 0.02136(13) Uani 1 1 d . . . . .
N007 N 0.8475(3) 0.63106(16) 0.64064(10) 0.0225(4) Uani 1 1 d . . . . .
N008 N 0.1557(3) 0.86391(16) 0.10631(10) 0.0233(4) Uani 1 1 d . . . . .
O009 O -0.2391(3) 0.52047(17) 0.13952(12) 0.0436(6) Uani 1 1 d . . . . .
N00A N -0.1441(3) 0.60095(18) 0.12918(11) 0.0265(5) Uani 1 1 d . . . . .
O00B O 1.3182(3) 0.97459(18) 0.64544(12) 0.0429(5) Uani 1 1 d . . . . .
N00C N 1.2072(3) 0.89177(19) 0.64400(10) 0.0275(5) Uani 1 1 d . . . . .
C00D C 0.8627(4) 0.56093(19) 0.68578(13) 0.0249(5) Uani 1 1 d . . . . .
H00A H 0.917431 0.507260 0.668683 0.030 Uiso 1 1 calc R U . . .
H00B H 0.735753 0.523411 0.691840 0.030 Uiso 1 1 calc R U . . .
C00E C -0.2244(4) 0.6187(2) -0.04789(12) 0.0255(5) Uani 1 1 d . . . . .
H00U H -0.314902 0.556388 -0.037000 0.031 Uiso 1 1 calc R U . . .
C00F C 0.6454(4) 0.6491(2) 0.54514(13) 0.0308(6) Uani 1 1 d . . . . .
H00C H 0.550441 0.675894 0.562042 0.037 Uiso 1 1 calc R U . . .
H00D H 0.590057 0.611453 0.501575 0.037 Uiso 1 1 calc R U . . .
C00G C 0.2893(4) 0.9419(2) 0.15736(13) 0.0295(6) Uani 1 1 d . . . . .
H00V H 0.226611 0.990798 0.175248 0.035 Uiso 1 1 calc R U . . .
H00X H 0.394109 0.983897 0.140264 0.035 Uiso 1 1 calc R U . . .
C00H C 1.3281(4) 0.8092(2) 0.86550(13) 0.0340(6) Uani 1 1 d . . . . .
H00E H 1.244814 0.743873 0.873832 0.051 Uiso 1 1 calc R U . . .
H00F H 1.348281 0.866793 0.900586 0.051 Uiso 1 1 calc R U . . .
H00G H 1.448571 0.799055 0.860805 0.051 Uiso 1 1 calc R U . . .
C00I C 1.2387(4) 0.8370(2) 0.80514(12) 0.0250(5) Uani 1 1 d . . . . .
H00I H 1.334992 0.898247 0.795659 0.030 Uiso 1 1 calc R U . . .
C00J C 0.3676(4) 0.8914(2) 0.20932(13) 0.0298(6) Uani 1 1 d . . . . .
H00Y H 0.407932 0.942014 0.249481 0.036 Uiso 1 1 calc R U . . .
H H 0.477682 0.872036 0.199200 0.036 Uiso 1 1 calc R U . . .
C00K C 0.7027(4) 0.5736(2) 0.58557(13) 0.0274(5) Uani 1 1 d . . . . .
H00H H 0.591382 0.531020 0.599439 0.033 Uiso 1 1 calc R U . . .
H00J H 0.750234 0.524497 0.560079 0.033 Uiso 1 1 calc R U . . .
C00L C 0.7720(4) 0.8745(2) 0.53234(13) 0.0283(5) Uani 1 1 d . . . . .
H00L H 0.885727 0.935152 0.533233 0.034 Uiso 1 1 calc R U . . .
C00M C -0.0031(4) 0.8399(2) -0.00418(13) 0.0302(6) Uani 1 1 d . . . . .
H00Z H 0.078986 0.813500 -0.028629 0.036 Uiso 1 1 calc R U . . .
HA H -0.073220 0.875968 -0.030994 0.036 Uiso 1 1 calc R U . . .
C00N C 0.3094(4) 0.6836(2) 0.24751(12) 0.0270(5) Uani 1 1 d . . . . .
H00 H 0.211306 0.618524 0.251978 0.032 Uiso 1 1 calc R U . . .
C00O C 0.0780(4) 0.8134(2) 0.28211(13) 0.0296(6) Uani 1 1 d . . . . .
H1 H 0.179538 0.845308 0.320162 0.036 Uiso 1 1 calc R U . . .
C00P C 0.9841(4) 0.6208(2) 0.74931(12) 0.0260(5) Uani 1 1 d . . . . .
H00K H 1.037704 0.572801 0.771592 0.031 Uiso 1 1 calc R U . . .
H00M H 0.907314 0.648277 0.775632 0.031 Uiso 1 1 calc R U . . .
C00Q C -0.0622(4) 0.7161(3) 0.29652(14) 0.0361(6) Uani 1 1 d . . . . .
H2 H -0.155845 0.679818 0.258399 0.054 Uiso 1 1 calc R U . . .
HB H -0.124816 0.738338 0.329240 0.054 Uiso 1 1 calc R U . . .
HC H 0.004409 0.667846 0.311118 0.054 Uiso 1 1 calc R U . . .
C00R C -0.3195(4) 0.6412(2) -0.10925(13) 0.0325(6) Uani 1 1 d . . . . .
H3 H -0.441535 0.649144 -0.104670 0.049 Uiso 1 1 calc R U . . .
HD H -0.337386 0.582308 -0.143305 0.049 Uiso 1 1 calc R U . . .
HE H -0.240595 0.706512 -0.119062 0.049 Uiso 1 1 calc R U . . .
C00S C 1.0702(4) 0.8747(2) 0.81374(14) 0.0342(6) Uani 1 1 d . . . . .
H00N H 1.009573 0.885245 0.773222 0.051 Uiso 1 1 calc R U . . .
H00O H 1.112606 0.941656 0.843498 0.051 Uiso 1 1 calc R U . . .
H00P H 0.980644 0.821513 0.829990 0.051 Uiso 1 1 calc R U . . .
C00T C 0.9397(4) 0.7270(2) 0.47406(13) 0.0305(6) Uani 1 1 d . . . . .
H00T H 0.836743 0.715764 0.437015 0.037 Uiso 1 1 calc R U . . .
C00U C 1.1070(5) 0.8188(3) 0.46829(15) 0.0386(7) Uani 1 1 d . . . . .
H00Q H 1.064959 0.879857 0.460992 0.058 Uiso 1 1 calc R U . . .
H00R H 1.161450 0.797340 0.433033 0.058 Uiso 1 1 calc R U . . .
H00S H 1.201580 0.837829 0.507170 0.058 Uiso 1 1 calc R U . . .
C00V C 0.1153(4) 0.9174(2) 0.05443(13) 0.0314(6) Uani 1 1 d . . . . .
H4 H 0.234642 0.958686 0.044564 0.038 Uiso 1 1 calc R U . . .
HF H 0.047955 0.967431 0.067199 0.038 Uiso 1 1 calc R U . . .
C00W C 1.3804(4) 0.6831(2) 0.73787(14) 0.0311(6) Uani 1 1 d . . . . .
H00W H 1.410770 0.663085 0.779849 0.037 Uiso 1 1 calc R U . . .
C00X C -0.3901(4) 0.7613(2) 0.01665(13) 0.0298(6) Uani 1 1 d . . . . .
H5 H -0.431030 0.775494 -0.026185 0.036 Uiso 1 1 calc R U . . .
C00Y C 0.4343(4) 0.7286(2) 0.31219(13) 0.0332(6) Uani 1 1 d . . . . .
H6 H 0.499083 0.678429 0.324830 0.050 Uiso 1 1 calc R U . . .
HG H 0.357213 0.740604 0.342674 0.050 Uiso 1 1 calc R U . . .
HH H 0.526788 0.795723 0.310661 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.4184(4) 0.6487(3) 0.20030(15) 0.0361(7) Uani 1 1 d . . . . .
H7 H 0.522970 0.709338 0.197112 0.054 Uiso 1 1 calc R U . . .
HI H 0.335061 0.621255 0.159121 0.054 Uiso 1 1 calc R U . . .
HJ H 0.467187 0.593254 0.214386 0.054 Uiso 1 1 calc R U . . .
C010 C -0.0498(5) 0.5876(3) -0.05610(15) 0.0373(7) Uani 1 1 d . . . . .
H01P H 0.030350 0.640064 -0.075706 0.056 Uiso 1 1 calc R U . . .
H01Q H -0.086814 0.517981 -0.082895 0.056 Uiso 1 1 calc R U . . .
H01R H 0.019248 0.584964 -0.014972 0.056 Uiso 1 1 calc R U . . .
C011 C -0.5405(4) 0.6662(3) 0.02854(15) 0.0400(7) Uani 1 1 d . . . . .
H01S H -0.574904 0.608851 -0.007645 0.060 Uiso 1 1 calc R U . . .
H01T H -0.651428 0.686903 0.034720 0.060 Uiso 1 1 calc R U . . .
H01U H -0.491563 0.642124 0.066172 0.060 Uiso 1 1 calc R U . . .
C012 C 1.5479(4) 0.7711(3) 0.72915(17) 0.0417(7) Uani 1 1 d . . . . .
H01A H 1.514627 0.796931 0.690382 0.062 Uiso 1 1 calc R U . . .
H01B H 1.653822 0.743578 0.726538 0.062 Uiso 1 1 calc R U . . .
H01C H 1.583063 0.829232 0.764934 0.062 Uiso 1 1 calc R U . . .
C013 C 0.6804(5) 0.9067(3) 0.58632(15) 0.0361(6) Uani 1 1 d . . . . .
H01D H 0.661031 0.975353 0.583071 0.054 Uiso 1 1 calc R U . . .
H01E H 0.762458 0.912006 0.626568 0.054 Uiso 1 1 calc R U . . .
H01F H 0.559456 0.853373 0.583735 0.054 Uiso 1 1 calc R U . . .
C014 C 0.9944(6) 0.6250(3) 0.47411(17) 0.0500(9) Uani 1 1 d . . . . .
H01G H 1.086519 0.632290 0.512356 0.075 Uiso 1 1 calc R U . . .
H01H H 1.048912 0.612090 0.437272 0.075 Uiso 1 1 calc R U . . .
H01I H 0.882720 0.565378 0.472743 0.075 Uiso 1 1 calc R U . . .
C015 C 0.6421(5) 0.8589(3) 0.46887(15) 0.0421(7) Uani 1 1 d . . . . .
H01J H 0.530703 0.798086 0.465385 0.063 Uiso 1 1 calc R U . . .
H01K H 0.708206 0.846195 0.435065 0.063 Uiso 1 1 calc R U . . .
H01L H 0.604192 0.922500 0.465477 0.063 Uiso 1 1 calc R U . . .
C016 C -0.3627(5) 0.8607(3) 0.06500(16) 0.0411(7) Uani 1 1 d . . . . .
H01V H -0.312582 0.850089 0.106855 0.062 Uiso 1 1 calc R U . . .
H01W H -0.483339 0.873859 0.064963 0.062 Uiso 1 1 calc R U . . .
H01X H -0.274526 0.921629 0.053984 0.062 Uiso 1 1 calc R U . . .
C017 C -0.0164(5) 0.8965(3) 0.26626(16) 0.0434(8) Uani 1 1 d . . . . .
H01Y H 0.077932 0.959749 0.260249 0.065 Uiso 1 1 calc R U . . .
HK H -0.075911 0.915258 0.300757 0.065 Uiso 1 1 calc R U . . .
HL H -0.111523 0.867837 0.227629 0.065 Uiso 1 1 calc R U . . .
C018 C 1.3360(5) 0.5851(3) 0.68695(19) 0.0456(8) Uani 1 1 d . . . . .
H01M H 1.235157 0.527759 0.695610 0.068 Uiso 1 1 calc R U . . .
H01N H 1.448224 0.562700 0.686839 0.068 Uiso 1 1 calc R U . . .
H01O H 1.296280 0.602342 0.645860 0.068 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
Ru01 P003 2.3161(6) . ?
Ru01 P005 2.3162(6) . ?
Ru01 N007 2.005(2) . ?
Ru01 N00C 1.756(2) . ?
Ru02 P004 2.3197(6) . ?
Ru02 P006 2.3302(6) . ?
Ru02 N008 2.006(2) . ?
Ru02 N00A 1.748(2) . ?
P003 C00I 1.854(3) . ?
P003 C00P 1.840(3) . ?
P003 C00W 1.852(3) . ?
P004 C00J 1.831(3) . ?
P004 C00N 1.853(3) . ?
P004 C00O 1.849(3) . ?
P005 C00F 1.835(3) . ?
P005 C00L 1.854(3) . ?
P005 C00T 1.843(3) . ?
P006 C00E 1.853(3) . ?
P006 C00M 1.832(3) . ?
P006 C00X 1.855(3) . ?
N007 C00D 1.458(3) . ?
N007 C00K 1.463(3) . ?
N008 C00G 1.461(3) . ?
N008 C00V 1.454(3) . ?
O009 N00A 1.185(3) . ?
O00B N00C 1.182(3) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00P 1.531(3) . ?
C00E H00U 1.0000 . ?
C00E C00R 1.530(4) . ?
C00E C010 1.526(4) . ?
C00F H00C 0.9900 . ?
C00F H00D 0.9900 . ?
C00F C00K 1.532(4) . ?
C00G H00V 0.9900 . ?
C00G H00X 0.9900 . ?
C00G C00J 1.520(4) . ?
C00H H00E 0.9800 . ?
C00H H00F 0.9800 . ?
C00H H00G 0.9800 . ?
C00H C00I 1.528(4) . ?
C00I H00I 1.0000 . ?
C00I C00S 1.530(4) . ?
C00J H00Y 0.9900 . ?
C00J H 0.9900 . ?
C00K H00H 0.9900 . ?
C00K H00J 0.9900 . ?
C00L H00L 1.0000 . ?
C00L C013 1.537(4) . ?
C00L C015 1.529(4) . ?
C00M H00Z 0.9900 . ?
C00M HA 0.9900 . ?
C00M C00V 1.524(4) . ?
C00N H00 1.0000 . ?
C00N C00Y 1.524(3) . ?
C00N C00Z 1.528(4) . ?
C00O H1 1.0000 . ?
C00O C00Q 1.534(4) . ?
C00O C017 1.530(4) . ?
C00P H00K 0.9900 . ?
C00P H00M 0.9900 . ?
C00Q H2 0.9800 . ?
C00Q HB 0.9800 . ?
C00Q HC 0.9800 . ?
C00R H3 0.9800 . ?
C00R HD 0.9800 . ?
C00R HE 0.9800 . ?
C00S H00N 0.9800 . ?
C00S H00O 0.9800 . ?
C00S H00P 0.9800 . ?
C00T H00T 1.0000 . ?
C00T C00U 1.531(4) . ?
C00T C014 1.536(4) . ?
C00U H00Q 0.9800 . ?
C00U H00R 0.9800 . ?
C00U H00S 0.9800 . ?
C00V H4 0.9900 . ?
C00V HF 0.9900 . ?
C00W H00W 1.0000 . ?
C00W C012 1.525(5) . ?
C00W C018 1.534(4) . ?
C00X H5 1.0000 . ?
C00X C011 1.531(4) . ?
C00X C016 1.538(4) . ?
C00Y H6 0.9800 . ?
C00Y HG 0.9800 . ?
C00Y HH 0.9800 . ?
C00Z H7 0.9800 . ?
C00Z HI 0.9800 . ?
C00Z HJ 0.9800 . ?
C010 H01P 0.9800 . ?
C010 H01Q 0.9800 . ?
C010 H01R 0.9800 . ?
C011 H01S 0.9800 . ?
C011 H01T 0.9800 . ?
C011 H01U 0.9800 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H01V 0.9800 . ?
C016 H01W 0.9800 . ?
C016 H01X 0.9800 . ?
C017 H01Y 0.9800 . ?
C017 HK 0.9800 . ?
C017 HL 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?

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
P003 Ru01 P005 164.09(2) . . ?
N007 Ru01 P003 81.93(6) . . ?
N007 Ru01 P005 82.29(6) . . ?
N00C Ru01 P003 98.17(7) . . ?
N00C Ru01 P005 97.67(7) . . ?
N00C Ru01 N007 177.99(10) . . ?
P004 Ru02 P006 162.28(2) . . ?
N008 Ru02 P004 81.76(6) . . ?
N008 Ru02 P006 81.86(6) . . ?
N00A Ru02 P004 96.81(7) . . ?
N00A Ru02 P006 99.55(7) . . ?
N00A Ru02 N008 178.57(9) . . ?
C00I P003 Ru01 116.65(9) . . ?
C00P P003 Ru01 102.83(8) . . ?
C00P P003 C00I 107.33(12) . . ?
C00P P003 C00W 105.77(13) . . ?
C00W P003 Ru01 118.94(10) . . ?
C00W P003 C00I 104.34(13) . . ?
C00J P004 Ru02 103.30(9) . . ?
C00J P004 C00N 105.75(13) . . ?
C00J P004 C00O 106.11(14) . . ?
C00N P004 Ru02 119.94(8) . . ?
C00O P004 Ru02 116.69(9) . . ?
C00O P004 C00N 103.85(13) . . ?
C00F P005 Ru01 102.55(9) . . ?
C00F P005 C00L 106.77(14) . . ?
C00F P005 C00T 106.23(14) . . ?
C00L P005 Ru01 118.51(9) . . ?
C00T P005 Ru01 118.02(10) . . ?
C00T P005 C00L 103.73(13) . . ?
C00E P006 Ru02 121.81(9) . . ?
C00E P006 C00X 103.40(12) . . ?
C00M P006 Ru02 102.07(9) . . ?
C00M P006 C00E 104.68(13) . . ?
C00M P006 C00X 106.52(14) . . ?
C00X P006 Ru02 116.85(9) . . ?
C00D N007 Ru01 124.44(16) . . ?
C00D N007 C00K 109.7(2) . . ?
C00K N007 Ru01 123.60(18) . . ?
C00G N008 Ru02 123.99(17) . . ?
C00V N008 Ru02 124.57(17) . . ?
C00V N008 C00G 108.4(2) . . ?
O009 N00A Ru02 177.0(2) . . ?
O00B N00C Ru01 179.9(3) . . ?
N007 C00D H00A 109.2 . . ?
N007 C00D H00B 109.2 . . ?
N007 C00D C00P 112.3(2) . . ?
H00A C00D H00B 107.9 . . ?
C00P C00D H00A 109.2 . . ?
C00P C00D H00B 109.2 . . ?
P006 C00E H00U 107.1 . . ?
C00R C00E P006 113.56(19) . . ?
C00R C00E H00U 107.1 . . ?
C010 C00E P006 110.39(19) . . ?
C010 C00E H00U 107.1 . . ?
C010 C00E C00R 111.2(2) . . ?
P005 C00F H00C 110.0 . . ?
P005 C00F H00D 110.0 . . ?
H00C C00F H00D 108.3 . . ?
C00K C00F P005 108.69(19) . . ?
C00K C00F H00C 110.0 . . ?
C00K C00F H00D 110.0 . . ?
N008 C00G H00V 109.1 . . ?
N008 C00G H00X 109.1 . . ?
N008 C00G C00J 112.6(2) . . ?
H00V C00G H00X 107.8 . . ?
C00J C00G H00V 109.1 . . ?
C00J C00G H00X 109.1 . . ?
H00E C00H H00F 109.5 . . ?
H00E C00H H00G 109.5 . . ?
H00F C00H H00G 109.5 . . ?
C00I C00H H00E 109.5 . . ?
C00I C00H H00F 109.5 . . ?
C00I C00H H00G 109.5 . . ?
P003 C00I H00I 106.5 . . ?
C00H C00I P003 114.8(2) . . ?
C00H C00I H00I 106.5 . . ?
C00H C00I C00S 111.9(2) . . ?
C00S C00I P003 110.07(18) . . ?
C00S C00I H00I 106.5 . . ?
P004 C00J H00Y 110.0 . . ?
P004 C00J H 110.0 . . ?
C00G C00J P004 108.68(18) . . ?
C00G C00J H00Y 110.0 . . ?
C00G C00J H 110.0 . . ?
H00Y C00J H 108.3 . . ?
N007 C00K C00F 111.5(2) . . ?
N007 C00K H00H 109.3 . . ?
N007 C00K H00J 109.3 . . ?
C00F C00K H00H 109.3 . . ?
C00F C00K H00J 109.3 . . ?
H00H C00K H00J 108.0 . . ?
P005 C00L H00L 106.9 . . ?
C013 C00L P005 110.5(2) . . ?
C013 C00L H00L 106.9 . . ?
C015 C00L P005 114.5(2) . . ?
C015 C00L H00L 106.9 . . ?
C015 C00L C013 110.8(3) . . ?
P006 C00M H00Z 109.8 . . ?
P006 C00M HA 109.8 . . ?
H00Z C00M HA 108.3 . . ?
C00V C00M P006 109.21(19) . . ?
C00V C00M H00Z 109.8 . . ?
C00V C00M HA 109.8 . . ?
P004 C00N H00 106.8 . . ?
C00Y C00N P004 114.0(2) . . ?
C00Y C00N H00 106.8 . . ?
C00Y C00N C00Z 111.4(2) . . ?
C00Z C00N P004 110.7(2) . . ?
C00Z C00N H00 106.8 . . ?
P004 C00O H1 108.5 . . ?
C00Q C00O P004 109.7(2) . . ?
C00Q C00O H1 108.5 . . ?
C017 C00O P004 110.5(2) . . ?
C017 C00O H1 108.5 . . ?
C017 C00O C00Q 111.2(3) . . ?
P003 C00P H00K 110.0 . . ?
P003 C00P H00M 110.0 . . ?
C00D C00P P003 108.33(18) . . ?
C00D C00P H00K 110.0 . . ?
C00D C00P H00M 110.0 . . ?
H00K C00P H00M 108.4 . . ?
C00O C00Q H2 109.5 . . ?
C00O C00Q HB 109.5 . . ?
C00O C00Q HC 109.5 . . ?
H2 C00Q HB 109.5 . . ?
H2 C00Q HC 109.5 . . ?
HB C00Q HC 109.5 . . ?
C00E C00R H3 109.5 . . ?
C00E C00R HD 109.5 . . ?
C00E C00R HE 109.5 . . ?
H3 C00R HD 109.5 . . ?
H3 C00R HE 109.5 . . ?
HD C00R HE 109.5 . . ?
C00I C00S H00N 109.5 . . ?
C00I C00S H00O 109.5 . . ?
C00I C00S H00P 109.5 . . ?
H00N C00S H00O 109.5 . . ?
H00N C00S H00P 109.5 . . ?
H00O C00S H00P 109.5 . . ?
P005 C00T H00T 108.5 . . ?
C00U C00T P005 110.02(19) . . ?
C00U C00T H00T 108.5 . . ?
C00U C00T C014 110.4(3) . . ?
C014 C00T P005 110.8(2) . . ?
C014 C00T H00T 108.5 . . ?
C00T C00U H00Q 109.5 . . ?
C00T C00U H00R 109.5 . . ?
C00T C00U H00S 109.5 . . ?
H00Q C00U H00R 109.5 . . ?
H00Q C00U H00S 109.5 . . ?
H00R C00U H00S 109.5 . . ?
N008 C00V C00M 112.1(2) . . ?
N008 C00V H4 109.2 . . ?
N008 C00V HF 109.2 . . ?
C00M C00V H4 109.2 . . ?
C00M C00V HF 109.2 . . ?
H4 C00V HF 107.9 . . ?
P003 C00W H00W 108.8 . . ?
C012 C00W P003 109.6(2) . . ?
C012 C00W H00W 108.8 . . ?
C012 C00W C018 111.0(3) . . ?
C018 C00W P003 109.8(2) . . ?
C018 C00W H00W 108.8 . . ?
P006 C00X H5 108.6 . . ?
C011 C00X P006 109.2(2) . . ?
C011 C00X H5 108.6 . . ?
C011 C00X C016 111.2(3) . . ?
C016 C00X P006 110.6(2) . . ?
C016 C00X H5 108.6 . . ?
C00N C00Y H6 109.5 . . ?
C00N C00Y HG 109.5 . . ?
C00N C00Y HH 109.5 . . ?
H6 C00Y HG 109.5 . . ?
H6 C00Y HH 109.5 . . ?
HG C00Y HH 109.5 . . ?
C00N C00Z H7 109.5 . . ?
C00N C00Z HI 109.5 . . ?
C00N C00Z HJ 109.5 . . ?
H7 C00Z HI 109.5 . . ?
H7 C00Z HJ 109.5 . . ?
HI C00Z HJ 109.5 . . ?
C00E C010 H01P 109.5 . . ?
C00E C010 H01Q 109.5 . . ?
C00E C010 H01R 109.5 . . ?
H01P C010 H01Q 109.5 . . ?
H01P C010 H01R 109.5 . . ?
H01Q C010 H01R 109.5 . . ?
C00X C011 H01S 109.5 . . ?
C00X C011 H01T 109.5 . . ?
C00X C011 H01U 109.5 . . ?
H01S C011 H01T 109.5 . . ?
H01S C011 H01U 109.5 . . ?
H01T C011 H01U 109.5 . . ?
C00W C012 H01A 109.5 . . ?
C00W C012 H01B 109.5 . . ?
C00W C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00L C013 H01D 109.5 . . ?
C00L C013 H01E 109.5 . . ?
C00L C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00T C014 H01G 109.5 . . ?
C00T C014 H01H 109.5 . . ?
C00T C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00L C015 H01J 109.5 . . ?
C00L C015 H01K 109.5 . . ?
C00L C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00X C016 H01V 109.5 . . ?
C00X C016 H01W 109.5 . . ?
C00X C016 H01X 109.5 . . ?
H01V C016 H01W 109.5 . . ?
H01V C016 H01X 109.5 . . ?
H01W C016 H01X 109.5 . . ?
C00O C017 H01Y 109.5 . . ?
C00O C017 HK 109.5 . . ?
C00O C017 HL 109.5 . . ?
H01Y C017 HK 109.5 . . ?
H01Y C017 HL 109.5 . . ?
HK C017 HL 109.5 . . ?
C00W C018 H01M 109.5 . . ?
C00W C018 H01N 109.5 . . ?
C00W C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 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
Ru01 P003 C00I C00H -178.99(18) . . . . ?
Ru01 P003 C00I C00S 53.7(2) . . . . ?
Ru01 P003 C00P C00D 27.9(2) . . . . ?
Ru01 P003 C00W C012 67.3(2) . . . . ?
Ru01 P003 C00W C018 -54.9(3) . . . . ?
Ru01 P005 C00F C00K -27.6(2) . . . . ?
Ru01 P005 C00L C013 -51.5(2) . . . . ?
Ru01 P005 C00L C015 -177.4(2) . . . . ?
Ru01 P005 C00T C00U -69.6(2) . . . . ?
Ru01 P005 C00T C014 52.8(3) . . . . ?
Ru01 N007 C00D C00P 27.4(3) . . . . ?
Ru01 N007 C00K C00F -31.3(3) . . . . ?
Ru02 P004 C00J C00G 25.5(2) . . . . ?
Ru02 P004 C00N C00Y 178.05(18) . . . . ?
Ru02 P004 C00N C00Z 51.6(2) . . . . ?
Ru02 P004 C00O C00Q 72.0(2) . . . . ?
Ru02 P004 C00O C017 -50.9(2) . . . . ?
Ru02 P006 C00E C00R -176.32(17) . . . . ?
Ru02 P006 C00E C010 -50.6(2) . . . . ?
Ru02 P006 C00M C00V -28.3(2) . . . . ?
Ru02 P006 C00X C011 -73.0(2) . . . . ?
Ru02 P006 C00X C016 49.7(3) . . . . ?
Ru02 N008 C00G C00J 29.1(4) . . . . ?
Ru02 N008 C00V C00M -26.6(4) . . . . ?
P005 C00F C00K N007 36.7(3) . . . . ?
P006 C00M C00V N008 34.8(3) . . . . ?
N007 C00D C00P P003 -34.7(3) . . . . ?
N008 C00G C00J P004 -34.0(3) . . . . ?
C00D N007 C00K C00F 165.1(2) . . . . ?
C00E P006 C00M C00V -156.2(2) . . . . ?
C00E P006 C00X C011 63.7(2) . . . . ?
C00E P006 C00X C016 -173.6(2) . . . . ?
C00F P005 C00L C013 63.5(2) . . . . ?
C00F P005 C00L C015 -62.5(3) . . . . ?
C00F P005 C00T C00U 176.1(2) . . . . ?
C00F P005 C00T C014 -61.5(3) . . . . ?
C00G N008 C00V C00M 172.5(3) . . . . ?
C00I P003 C00P C00D 151.48(19) . . . . ?
C00I P003 C00W C012 -64.8(2) . . . . ?
C00I P003 C00W C018 173.0(2) . . . . ?
C00J P004 C00N C00Y 62.1(2) . . . . ?
C00J P004 C00N C00Z -64.4(2) . . . . ?
C00J P004 C00O C00Q -173.60(19) . . . . ?
C00J P004 C00O C017 63.5(2) . . . . ?
C00K N007 C00D C00P -169.2(2) . . . . ?
C00L P005 C00F C00K -152.9(2) . . . . ?
C00L P005 C00T C00U 63.8(2) . . . . ?
C00L P005 C00T C014 -173.8(2) . . . . ?
C00M P006 C00E C00R -61.7(2) . . . . ?
C00M P006 C00E C010 64.0(2) . . . . ?
C00M P006 C00X C011 173.74(19) . . . . ?
C00M P006 C00X C016 -63.5(2) . . . . ?
C00N P004 C00J C00G 152.3(2) . . . . ?
C00N P004 C00O C00Q -62.4(2) . . . . ?
C00N P004 C00O C017 174.7(2) . . . . ?
C00O P004 C00J C00G -97.8(2) . . . . ?
C00O P004 C00N C00Y -49.4(2) . . . . ?
C00O P004 C00N C00Z -175.91(19) . . . . ?
C00P P003 C00I C00H 66.4(2) . . . . ?
C00P P003 C00I C00S -60.9(2) . . . . ?
C00P P003 C00W C012 -177.8(2) . . . . ?
C00P P003 C00W C018 59.9(3) . . . . ?
C00T P005 C00F C00K 96.8(2) . . . . ?
C00T P005 C00L C013 175.4(2) . . . . ?
C00T P005 C00L C015 49.5(3) . . . . ?
C00V N008 C00G C00J -169.8(3) . . . . ?
C00W P003 C00I C00H -45.6(2) . . . . ?
C00W P003 C00I C00S -172.9(2) . . . . ?
C00W P003 C00P C00D -97.6(2) . . . . ?
C00X P006 C00E C00R 49.7(2) . . . . ?
C00X P006 C00E C010 175.4(2) . . . . ?
C00X P006 C00M C00V 94.7(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 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_exp_1875f3
_database_code_depnum_ccdc_archive 'CCDC 2497988'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical university of denmark
Denmark
;
_audit_update_record             
;
2025-10-26 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H37 N2 O P2 Ru, B F4'
_chemical_formula_sum            'C16 H37 B F4 N2 O P2 Ru'
_chemical_formula_weight         523.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H37 P2 N2 O1 Ru1 B1 F4'
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'
B B 0.0090 0.0039 '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      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                   8.4356(3)
_cell_length_b                   11.3117(4)
_cell_length_c                   24.7627(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.207(4)
_cell_angle_gamma                90
_cell_volume                     2361.13(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    119.99(14)
_cell_measurement_theta_max      76.5600
_cell_measurement_theta_min      4.2800
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    7.015
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 15 0.0086
0 0 -16 0.0096
-4 -4 9 0.0245
1 7 -3 0.0097
0 -7 3 0.0010
0 2 -1 0.0066
3 -5 -8 0.0165

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.009
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
0.0518 -2.3036 15.2453 0.9581 -0.0237 -0.2853
0.1914 -0.2181 -16.0676 -0.9361 0.3309 0.1193
-3.7538 -3.6337 9.0229 0.4136 -0.1479 -0.8984
0.7453 7.1497 -3.0366 -0.3025 -0.6321 0.7134
-0.1417 -7.2133 2.9972 0.3344 0.6994 -0.6317
0.0008 2.0030 -1.0116 -0.1056 -0.1948 0.1711
3.3689 -4.6475 -7.9248 -0.1805 0.9709 0.1573

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.448
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.2292
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  28.00   1.00   17.55    --  -41.18  38.00-150.00   73
  2  ω     11.00  44.00   1.00   17.55    --   41.18 -99.00   0.00   33
  3  ω     23.00  72.00   1.00   17.55    --   41.18-125.00  90.00   49
  4  ω     30.00  76.00   1.00   17.55    --   41.18-125.00-150.00   46
  5  ω     23.00  96.00   1.00   17.55    --   41.18-125.00 -30.00   73
  6  ω     38.00  76.00   1.00   70.19    --  112.00-111.00 150.00   38
  7  ω    112.00 171.00   1.00   70.19    --  112.00 111.00-180.00   59
  8  ω    126.00 159.00   1.00   70.19    --  112.00  61.00 -90.00   33
  9  ω     83.00 109.00   1.00   70.19    --  112.00  61.00 -90.00   26
 10  ω     54.00 137.00   1.00   70.19    --  112.00 -45.00  60.00   83
 11  ω    113.00 146.00   1.00   70.19    --  112.00  45.00 -30.00   33
 12  ω    149.00 177.00   1.00   70.19    --  112.00 111.00-150.00   28
 13  ω     63.00 108.00   1.00   70.19    --  112.00 -95.00 -60.00   45
 14  ω     94.00 177.00   1.00   70.19    --  112.00  45.00  90.00   83
 15  ω    100.00 171.00   1.00   70.19    --  112.00 111.00 120.00   71
 16  ω     32.00  99.00   1.00   70.19    --  112.00 -95.00-120.00   67
 17  ω    126.00 172.00   1.00   70.19    --  112.00  45.00   0.00   46
 18  ω    141.00 166.00   1.00   70.19    --  112.00 111.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0542501000
_diffrn_orient_matrix_UB_12      -0.0228156000
_diffrn_orient_matrix_UB_13      0.0592165000
_diffrn_orient_matrix_UB_21      0.0991889000
_diffrn_orient_matrix_UB_22      -0.1063743000
_diffrn_orient_matrix_UB_23      -0.0179672000
_diffrn_orient_matrix_UB_31      0.1436261000
_diffrn_orient_matrix_UB_32      0.0819148000
_diffrn_orient_matrix_UB_33      -0.0068249000
_diffrn_oxdiff_digest_od_ed      
;

;
_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                4197
_reflns_number_total             4919
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 39.46 (release 15-03-2018))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.884
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.081
_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)+(0.0355P)²+14.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007), C00B(H00B), C00C(H00C), C00G(H00I), C00M(H00X)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00D), C00E(H00E,H00F), C00F(H00G,H00H), C00H(H00J,H00K)
2.c Idealised Me refined as rotating group:
 C00I(H00L,H00M,H00N), C00J(H00O,H00P,H00Q), C00K(H00R,H00S,H00T), C00L(H00U,
 H00V,H00W), C00N(H00Y,H,HA), C00O(H00Z,HB,HC), C00P(H00,HD,HE), C00Q(H1,HF,HG)
;
_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
Ru01 Ru 0.27378(6) 0.29347(4) 0.38687(2) 0.03278(14) Uani 1 1 d . . . . .
P002 P 0.35304(19) 0.09569(13) 0.37960(6) 0.0337(3) Uani 1 1 d . . . . .
P003 P 0.20870(19) 0.49155(14) 0.36674(6) 0.0376(3) Uani 1 1 d . . . . .
F004 F 0.6379(5) 0.2823(4) 0.22475(17) 0.0586(11) Uani 1 1 d . . . . .
F005 F 0.8474(5) 0.3968(5) 0.24754(19) 0.0730(14) Uani 1 1 d . . . . .
F006 F 0.6576(5) 0.3734(5) 0.3062(2) 0.0709(14) Uani 1 1 d . . . . .
N007 N 0.3258(6) 0.2921(5) 0.30197(17) 0.0341(10) Uani 1 1 d . . . . .
H007 H 0.440297 0.314550 0.300827 0.041 Uiso 1 1 calc R U . . .
F008 F 0.8190(8) 0.2205(4) 0.28863(19) 0.0836(17) Uani 1 1 d . . . . .
O009 O 0.1914(8) 0.2809(5) 0.49948(18) 0.0659(16) Uani 1 1 d . . . . .
N00A N 0.2265(7) 0.2886(5) 0.4542(2) 0.0427(12) Uani 1 1 d . . . . .
C00B C 0.3212(8) 0.6110(6) 0.4019(3) 0.0435(15) Uani 1 1 d . . . . .
H00B H 0.295451 0.688039 0.383872 0.052 Uiso 1 1 calc R U . . .
C00C C 0.2003(7) -0.0189(5) 0.3893(2) 0.0376(13) Uani 1 1 d . . . . .
H00C H 0.239511 -0.094718 0.373843 0.045 Uiso 1 1 calc R U . . .
C00D C 0.4072(8) 0.0845(6) 0.3087(2) 0.0381(13) Uani 1 1 d . . . . .
H00A H 0.522296 0.099231 0.305802 0.046 Uiso 1 1 calc R U . . .
H00D H 0.384019 0.003844 0.294981 0.046 Uiso 1 1 calc R U . . .
C00E C 0.2406(8) 0.3825(6) 0.2689(2) 0.0412(14) Uani 1 1 d . . . . .
H00E H 0.126488 0.362244 0.265486 0.049 Uiso 1 1 calc R U . . .
H00F H 0.283078 0.384225 0.232163 0.049 Uiso 1 1 calc R U . . .
C00F C 0.2606(9) 0.5030(6) 0.2950(3) 0.0465(16) Uani 1 1 d . . . . .
H00G H 0.190503 0.561133 0.276103 0.056 Uiso 1 1 calc R U . . .
H00H H 0.371682 0.530006 0.292497 0.056 Uiso 1 1 calc R U . . .
C00G C 0.5322(8) 0.0507(6) 0.4195(2) 0.0409(14) Uani 1 1 d . . . . .
H00I H 0.503622 0.051008 0.458309 0.049 Uiso 1 1 calc R U . . .
C00H C 0.3150(8) 0.1733(5) 0.2753(2) 0.0378(13) Uani 1 1 d . . . . .
H00J H 0.358036 0.177884 0.238754 0.045 Uiso 1 1 calc R U . . .
H00K H 0.202521 0.148532 0.271546 0.045 Uiso 1 1 calc R U . . .
C00I C 0.6628(8) 0.1432(7) 0.4136(3) 0.0482(16) Uani 1 1 d . . . . .
H00L H 0.697539 0.143258 0.376295 0.072 Uiso 1 1 calc R U . . .
H00M H 0.752871 0.123971 0.438211 0.072 Uiso 1 1 calc R U . . .
H00N H 0.621561 0.221476 0.422533 0.072 Uiso 1 1 calc R U . . .
C00J C 0.0455(8) 0.0129(7) 0.3595(3) 0.0503(17) Uani 1 1 d . . . . .
H00O H 0.013856 0.093035 0.369659 0.075 Uiso 1 1 calc R U . . .
H00P H -0.037059 -0.043257 0.369223 0.075 Uiso 1 1 calc R U . . .
H00Q H 0.059908 0.009646 0.320465 0.075 Uiso 1 1 calc R U . . .
C00K C 0.4980(9) 0.5873(7) 0.3988(4) 0.060(2) Uani 1 1 d . . . . .
H00R H 0.522426 0.508568 0.413357 0.090 Uiso 1 1 calc R U . . .
H00S H 0.557392 0.646981 0.419917 0.090 Uiso 1 1 calc R U . . .
H00T H 0.528290 0.591127 0.360990 0.090 Uiso 1 1 calc R U . . .
C00L C -0.0374(9) 0.6621(7) 0.3580(3) 0.0577(19) Uani 1 1 d . . . . .
H00U H -0.002023 0.704792 0.390699 0.087 Uiso 1 1 calc R U . . .
H00V H -0.151730 0.673854 0.351588 0.087 Uiso 1 1 calc R U . . .
H00W H 0.019242 0.692216 0.327016 0.087 Uiso 1 1 calc R U . . .
C00M C -0.0025(8) 0.5291(6) 0.3652(3) 0.0456(15) Uani 1 1 d . . . . .
H00X H -0.049842 0.489705 0.332251 0.055 Uiso 1 1 calc R U . . .
C00N C 0.1766(10) -0.0380(7) 0.4492(3) 0.059(2) Uani 1 1 d . . . . .
H00Y H 0.275323 -0.067395 0.466483 0.089 Uiso 1 1 calc R U . . .
H H 0.091840 -0.095959 0.453813 0.089 Uiso 1 1 calc R U . . .
HA H 0.147309 0.037055 0.465863 0.089 Uiso 1 1 calc R U . . .
C00O C -0.0875(9) 0.4761(7) 0.4128(3) 0.0579(19) Uani 1 1 d . . . . .
H00Z H -0.063595 0.391435 0.415465 0.087 Uiso 1 1 calc R U . . .
HB H -0.202254 0.487078 0.407328 0.087 Uiso 1 1 calc R U . . .
HC H -0.051373 0.515621 0.446304 0.087 Uiso 1 1 calc R U . . .
C00P C 0.2753(11) 0.6175(7) 0.4615(3) 0.062(2) Uani 1 1 d . . . . .
H00 H 0.161688 0.634507 0.463196 0.093 Uiso 1 1 calc R U . . .
HD H 0.336191 0.680478 0.479876 0.093 Uiso 1 1 calc R U . . .
HE H 0.298820 0.541770 0.479242 0.093 Uiso 1 1 calc R U . . .
C00Q C 0.5880(10) -0.0743(7) 0.4066(3) 0.0584(19) Uani 1 1 d . . . . .
H1 H 0.502877 -0.130720 0.413429 0.088 Uiso 1 1 calc R U . . .
HF H 0.681547 -0.093689 0.429607 0.088 Uiso 1 1 calc R U . . .
HG H 0.615302 -0.078716 0.368561 0.088 Uiso 1 1 calc R U . . .
B00R B 0.7428(9) 0.3161(7) 0.2666(3) 0.0422(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
Ru01 P002 2.3439(15) . ?
Ru01 P003 2.3557(16) . ?
Ru01 N007 2.164(4) . ?
Ru01 N00A 1.730(5) . ?
P002 C00C 1.850(6) . ?
P002 C00D 1.837(6) . ?
P002 C00G 1.845(7) . ?
P003 C00B 1.850(7) . ?
P003 C00F 1.850(6) . ?
P003 C00M 1.831(7) . ?
F004 B00R 1.391(9) . ?
F005 B00R 1.367(9) . ?
F006 B00R 1.397(9) . ?
N007 H007 1.0000 . ?
N007 C00E 1.480(8) . ?
N007 C00H 1.498(7) . ?
F008 B00R 1.361(9) . ?
O009 N00A 1.173(7) . ?
C00B H00B 1.0000 . ?
C00B C00K 1.520(10) . ?
C00B C00P 1.541(10) . ?
C00C H00C 1.0000 . ?
C00C C00J 1.518(9) . ?
C00C C00N 1.520(9) . ?
C00D H00A 0.9900 . ?
C00D H00D 0.9900 . ?
C00D C00H 1.499(8) . ?
C00E H00E 0.9900 . ?
C00E H00F 0.9900 . ?
C00E C00F 1.515(9) . ?
C00F H00G 0.9900 . ?
C00F H00H 0.9900 . ?
C00G H00I 1.0000 . ?
C00G C00I 1.529(10) . ?
C00G C00Q 1.528(9) . ?
C00H H00J 0.9900 . ?
C00H H00K 0.9900 . ?
C00I H00L 0.9800 . ?
C00I H00M 0.9800 . ?
C00I H00N 0.9800 . ?
C00J H00O 0.9800 . ?
C00J H00P 0.9800 . ?
C00J H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00K H00S 0.9800 . ?
C00K H00T 0.9800 . ?
C00L H00U 0.9800 . ?
C00L H00V 0.9800 . ?
C00L H00W 0.9800 . ?
C00L C00M 1.542(10) . ?
C00M H00X 1.0000 . ?
C00M C00O 1.526(10) . ?
C00N H00Y 0.9800 . ?
C00N H 0.9800 . ?
C00N HA 0.9800 . ?
C00O H00Z 0.9800 . ?
C00O HB 0.9800 . ?
C00O HC 0.9800 . ?
C00P H00 0.9800 . ?
C00P HD 0.9800 . ?
C00P HE 0.9800 . ?
C00Q H1 0.9800 . ?
C00Q HF 0.9800 . ?
C00Q HG 0.9800 . ?

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
P002 Ru01 P003 163.02(6) . . ?
N007 Ru01 P002 81.34(14) . . ?
N007 Ru01 P003 81.69(14) . . ?
N00A Ru01 P002 96.91(18) . . ?
N00A Ru01 P003 100.03(18) . . ?
N00A Ru01 N007 177.2(2) . . ?
C00C P002 Ru01 117.2(2) . . ?
C00D P002 Ru01 102.8(2) . . ?
C00D P002 C00C 106.0(3) . . ?
C00D P002 C00G 105.3(3) . . ?
C00G P002 Ru01 116.9(2) . . ?
C00G P002 C00C 107.3(3) . . ?
C00B P003 Ru01 118.9(2) . . ?
C00B P003 C00F 105.4(3) . . ?
C00F P003 Ru01 102.0(2) . . ?
C00M P003 Ru01 116.3(2) . . ?
C00M P003 C00B 108.8(3) . . ?
C00M P003 C00F 103.3(3) . . ?
Ru01 N007 H007 104.9 . . ?
C00E N007 Ru01 114.9(4) . . ?
C00E N007 H007 104.9 . . ?
C00E N007 C00H 110.9(4) . . ?
C00H N007 Ru01 115.0(4) . . ?
C00H N007 H007 104.9 . . ?
O009 N00A Ru01 177.2(6) . . ?
P003 C00B H00B 109.1 . . ?
C00K C00B P003 109.5(5) . . ?
C00K C00B H00B 109.1 . . ?
C00K C00B C00P 109.9(6) . . ?
C00P C00B P003 110.0(5) . . ?
C00P C00B H00B 109.1 . . ?
P002 C00C H00C 108.0 . . ?
C00J C00C P002 111.2(4) . . ?
C00J C00C H00C 108.0 . . ?
C00J C00C C00N 111.4(6) . . ?
C00N C00C P002 110.1(5) . . ?
C00N C00C H00C 108.0 . . ?
P002 C00D H00A 109.7 . . ?
P002 C00D H00D 109.7 . . ?
H00A C00D H00D 108.2 . . ?
C00H C00D P002 109.7(4) . . ?
C00H C00D H00A 109.7 . . ?
C00H C00D H00D 109.7 . . ?
N007 C00E H00E 109.7 . . ?
N007 C00E H00F 109.7 . . ?
N007 C00E C00F 110.0(5) . . ?
H00E C00E H00F 108.2 . . ?
C00F C00E H00E 109.7 . . ?
C00F C00E H00F 109.7 . . ?
P003 C00F H00G 109.9 . . ?
P003 C00F H00H 109.9 . . ?
C00E C00F P003 108.7(4) . . ?
C00E C00F H00G 109.9 . . ?
C00E C00F H00H 109.9 . . ?
H00G C00F H00H 108.3 . . ?
P002 C00G H00I 106.9 . . ?
C00I C00G P002 109.8(5) . . ?
C00I C00G H00I 106.9 . . ?
C00Q C00G P002 113.3(5) . . ?
C00Q C00G H00I 106.9 . . ?
C00Q C00G C00I 112.6(6) . . ?
N007 C00H C00D 109.7(5) . . ?
N007 C00H H00J 109.7 . . ?
N007 C00H H00K 109.7 . . ?
C00D C00H H00J 109.7 . . ?
C00D C00H H00K 109.7 . . ?
H00J C00H H00K 108.2 . . ?
C00G C00I H00L 109.5 . . ?
C00G C00I H00M 109.5 . . ?
C00G C00I H00N 109.5 . . ?
H00L C00I H00M 109.5 . . ?
H00L C00I H00N 109.5 . . ?
H00M C00I H00N 109.5 . . ?
C00C C00J H00O 109.5 . . ?
C00C C00J H00P 109.5 . . ?
C00C C00J H00Q 109.5 . . ?
H00O C00J H00P 109.5 . . ?
H00O C00J H00Q 109.5 . . ?
H00P C00J H00Q 109.5 . . ?
C00B C00K H00R 109.5 . . ?
C00B C00K H00S 109.5 . . ?
C00B C00K H00T 109.5 . . ?
H00R C00K H00S 109.5 . . ?
H00R C00K H00T 109.5 . . ?
H00S C00K H00T 109.5 . . ?
H00U C00L H00V 109.5 . . ?
H00U C00L H00W 109.5 . . ?
H00V C00L H00W 109.5 . . ?
C00M C00L H00U 109.5 . . ?
C00M C00L H00V 109.5 . . ?
C00M C00L H00W 109.5 . . ?
P003 C00M H00X 105.7 . . ?
C00L C00M P003 114.2(5) . . ?
C00L C00M H00X 105.7 . . ?
C00O C00M P003 112.3(5) . . ?
C00O C00M C00L 112.3(6) . . ?
C00O C00M H00X 105.7 . . ?
C00C C00N H00Y 109.5 . . ?
C00C C00N H 109.5 . . ?
C00C C00N HA 109.5 . . ?
H00Y C00N H 109.5 . . ?
H00Y C00N HA 109.5 . . ?
H C00N HA 109.5 . . ?
C00M C00O H00Z 109.5 . . ?
C00M C00O HB 109.5 . . ?
C00M C00O HC 109.5 . . ?
H00Z C00O HB 109.5 . . ?
H00Z C00O HC 109.5 . . ?
HB C00O HC 109.5 . . ?
C00B C00P H00 109.5 . . ?
C00B C00P HD 109.5 . . ?
C00B C00P HE 109.5 . . ?
H00 C00P HD 109.5 . . ?
H00 C00P HE 109.5 . . ?
HD C00P HE 109.5 . . ?
C00G C00Q H1 109.5 . . ?
C00G C00Q HF 109.5 . . ?
C00G C00Q HG 109.5 . . ?
H1 C00Q HF 109.5 . . ?
H1 C00Q HG 109.5 . . ?
HF C00Q HG 109.5 . . ?
F004 B00R F006 108.7(6) . . ?
F005 B00R F004 109.1(6) . . ?
F005 B00R F006 106.8(6) . . ?
F008 B00R F004 110.9(6) . . ?
F008 B00R F005 111.6(7) . . ?
F008 B00R F006 109.6(6) . . ?

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
Ru01 P002 C00C C00J 44.0(5) . . . . ?
Ru01 P002 C00C C00N -80.0(5) . . . . ?
Ru01 P002 C00D C00H -27.3(5) . . . . ?
Ru01 P002 C00G C00I -45.4(5) . . . . ?
Ru01 P002 C00G C00Q -172.2(4) . . . . ?
Ru01 P003 C00B C00K 49.2(6) . . . . ?
Ru01 P003 C00B C00P -71.8(5) . . . . ?
Ru01 P003 C00F C00E 29.0(5) . . . . ?
Ru01 P003 C00M C00L 173.8(4) . . . . ?
Ru01 P003 C00M C00O 44.4(6) . . . . ?
Ru01 N007 C00E C00F 50.6(6) . . . . ?
Ru01 N007 C00H C00D -49.7(6) . . . . ?
P002 C00D C00H N007 48.8(6) . . . . ?
N007 C00E C00F P003 -50.9(6) . . . . ?
C00B P003 C00F C00E 153.8(5) . . . . ?
C00B P003 C00M C00L 36.2(6) . . . . ?
C00B P003 C00M C00O -93.2(6) . . . . ?
C00C P002 C00D C00H 96.3(5) . . . . ?
C00C P002 C00G C00I -179.4(4) . . . . ?
C00C P002 C00G C00Q 53.8(6) . . . . ?
C00D P002 C00C C00J -70.0(5) . . . . ?
C00D P002 C00C C00N 166.0(5) . . . . ?
C00D P002 C00G C00I 68.0(5) . . . . ?
C00D P002 C00G C00Q -58.9(6) . . . . ?
C00E N007 C00H C00D 177.9(5) . . . . ?
C00F P003 C00B C00K -64.3(6) . . . . ?
C00F P003 C00B C00P 174.8(5) . . . . ?
C00F P003 C00M C00L -75.4(6) . . . . ?
C00F P003 C00M C00O 155.2(5) . . . . ?
C00G P002 C00C C00J 177.8(5) . . . . ?
C00G P002 C00C C00N 53.9(6) . . . . ?
C00G P002 C00D C00H -150.2(4) . . . . ?
C00H N007 C00E C00F -176.9(5) . . . . ?
C00M P003 C00B C00K -174.5(5) . . . . ?
C00M P003 C00B C00P 64.5(6) . . . . ?
C00M P003 C00F C00E -92.1(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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.745
