# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_jjw1807
_database_code_depnum_ccdc_archive 'CCDC 2493579'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_jjw1807             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C1 Check 
RESPONSE: compound is interpreted as a ruthenium carbide with a free electron
pair at the C1 atom
;
# end Validation Reply Form
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H59 Cl2 N2 P Ru'
_chemical_formula_sum            'C40 H59 Cl2 N2 P Ru'
_chemical_formula_weight         770.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H59Cl2N2PRu
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'
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                   12.21890(10)
_cell_length_b                   18.29290(10)
_cell_length_c                   17.88730(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.8900(10)
_cell_angle_gamma                90
_cell_volume                     3881.24(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5380
_cell_measurement_theta_min      3.4980
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    5.137
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 0 0.0638
-1 -5 0 0.0638
-1 0 -5 0.0946
1 0 5 0.0946
-3 4 5 0.0403
3 -4 -5 0.0403
-5 -3 4 0.0681
5 3 -4 0.0681

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 5.0000 -0.0000 -0.0945 -0.0512 0.4273
-1.0000 -5.0000 0.0000 0.0945 0.0512 -0.4273
-1.0000 -0.0000 -5.0000 -0.3328 -0.3118 -0.1827
1.0000 0.0000 5.0000 0.3328 0.3118 0.1827
-3.0000 4.0000 5.0000 0.4499 -0.2823 0.3110
3.0000 -4.0000 -5.0000 -0.4499 0.2823 -0.3110
-5.0000 -3.0000 4.0000 0.5317 -0.3191 -0.3416
5.0000 3.0000 -4.0000 -0.5317 0.3191 0.3416

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.686
_diffrn_reflns_theta_min         3.509
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -15.00   0.50    1.00    --  -38.50 -32.00  -7.00  196
  2  ω    -37.00 -12.00   0.50    1.00    --  -38.50  32.00 151.00   50
  3  ω     -7.00  18.00   0.50    1.00    --   42.75 -32.00  -7.00   50
  4  ω     21.00 117.00   0.50    1.00    --   42.75  32.00 151.00  192
  5  ω    102.00 139.00   0.50    4.00    --  111.00  32.00 151.00   74
  6  ω     74.00 101.00   0.50    4.00    --  111.00 -32.00  -7.00   54
  7  ω    -61.00 -33.00   0.50    1.00    --  -38.50 125.00  90.00   56
  8  ω      7.00  34.00   0.50    1.00    --   42.75 -99.00-120.00   54
  9  ω    -30.00  63.00   0.50    1.00    --   42.75 -38.00-150.00  186
 10  ω    -23.00   6.00   0.50    1.00    --   42.75 -38.00 -30.00   58
 11  ω     32.00  62.00   0.50    1.00    --   42.75 -38.00 -30.00   60
 12  ω     37.00  90.00   0.50    1.00    --   42.75-125.00-180.00  106
 13  ω     32.00  96.00   0.50    1.00    --   42.75-125.00 -30.00  128
 14  ω    120.00 177.00   0.50    4.00    --  111.00  61.00   0.00  114
 15  ω     80.00 107.00   0.50    4.00    --  111.00 -94.00 -90.00   54
 16  ω     30.00 105.00   0.50    4.00    --  111.00 -94.00 -30.00  150
 17  ω     32.00  81.00   0.50    4.00    --  111.00 -15.00 -90.00   98
 18  ω     54.00 112.00   0.50    4.00    --  111.00-125.00-150.00  116
 19  ω    104.00 152.00   0.50    4.00    --  111.00  77.00  90.00   96
 20  ω     88.00 151.00   0.50    4.00    --  111.00  30.00-180.00  126
 21  ω     37.00  67.00   0.50    4.00    --  111.00 -94.00 -90.00   60
 22  ω     86.00 112.00   0.50    4.00    --  111.00-125.00  30.00   52
 23  ω     97.00 129.00   0.50    4.00    --  111.00 -77.00  60.00   64
 24  ω     53.00 135.00   0.50    4.00    --  111.00 -61.00  30.00  164
 25  ω     84.00 112.00   0.50    4.00    --  111.00 -61.00-150.00   56
 26  ω     47.00 107.00   0.50    4.00    --  111.00 -99.00  36.78  120
 27  ω     44.00  72.00   0.50    4.00    --  111.00-125.00 150.00   56
 28  ω     43.00  68.00   0.50    4.00    --  111.00 -61.00-150.00   50
 29  ω     81.00 107.00   0.50    4.00    --  111.00 -94.00  90.00   52
 30  ω    104.00 176.00   0.50    4.00    --  111.00  77.00  60.00  144
 31  ω    106.00 156.00   0.50    4.00    --  111.00 -15.00 -90.00  100
 32  ω     47.00  90.00   0.50    4.00    --  111.00 -61.00-180.00   86
 33  ω    109.00 134.00   0.50    4.00    --  111.00 -61.00-180.00   50
 34  ω     31.00 107.00   0.50    4.00    --  111.00 -94.00  60.00  152
 35  ω     78.00 107.00   0.50    4.00    --  111.00 -94.00-180.00   58
 36  ω     39.00  75.00   0.50    4.00    --  111.00 -94.00   0.00   72
 37  ω    140.00 178.00   0.50    4.00    --  111.00  77.00  30.00   76
 38  ω     79.00 104.00   0.50    4.00    --  111.00 -94.00-150.00   50
 39  ω     87.00 150.00   0.50    4.00    --  111.00  45.00  30.00  126
 40  ω     76.00 112.00   0.50    4.00    --  111.00-125.00 -60.00   72
 41  ω    121.00 154.00   0.50    4.00    --  111.00  77.00-120.00   66
 42  ω     81.00 106.00   0.50    4.00    --  111.00 -94.00 150.00   50
 43  ω     30.00  64.00   0.50    4.00    --  111.00 -94.00-150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0401436000
_diffrn_orient_matrix_UB_12      -0.0108615000
_diffrn_orient_matrix_UB_13      0.0745919000
_diffrn_orient_matrix_UB_21      0.1152393000
_diffrn_orient_matrix_UB_22      -0.0332970000
_diffrn_orient_matrix_UB_23      0.0393122000
_diffrn_orient_matrix_UB_31      0.0444954000
_diffrn_orient_matrix_UB_32      0.0765654000
_diffrn_orient_matrix_UB_33      0.0276399000
_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                7729
_reflns_number_total             8128
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.132a 64-bit (release 05-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.9359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0675
_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:
 C23(H23), C29(H29), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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 0.55460(2) 0.74686(2) 0.47203(2) 0.01475(5) Uani 1 1 d . . . . .
Cl1 Cl 0.50972(3) 0.83094(2) 0.36771(2) 0.02162(7) Uani 1 1 d . . . . .
Cl2 Cl 0.57466(3) 0.63238(2) 0.53506(2) 0.02676(8) Uani 1 1 d . . . . .
P1 P 0.73219(3) 0.72482(2) 0.43762(2) 0.01513(7) Uani 1 1 d . . . . .
N1 N 0.30099(9) 0.71037(6) 0.42653(7) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.33745(10) 0.78660(6) 0.52229(7) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.60778(12) 0.80142(8) 0.54530(9) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.38396(13) 0.74759(6) 0.47434(9) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.19043(12) 0.71977(8) 0.44439(10) 0.0254(3) Uani 1 1 d . . . . .
H3A H 0.164918 0.673839 0.464094 0.030 Uiso 1 1 calc R U . . .
H3B H 0.132829 0.736018 0.398503 0.030 Uiso 1 1 calc R U . . .
C4 C 0.21377(12) 0.77871(9) 0.50630(9) 0.0261(3) Uani 1 1 d . . . . .
H4A H 0.175231 0.825030 0.487078 0.031 Uiso 1 1 calc R U . . .
H4B H 0.189651 0.762931 0.552809 0.031 Uiso 1 1 calc R U . . .
C5 C 0.31042(11) 0.65608(8) 0.37030(8) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.32676(12) 0.58279(8) 0.39337(9) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.33168(13) 0.53100(9) 0.33707(10) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.347729 0.481552 0.351956 0.035 Uiso 1 1 calc R U . . .
C8 C 0.31374(14) 0.54975(10) 0.25979(11) 0.0329(4) Uani 1 1 d . . . . .
C9 C 0.28997(14) 0.62201(10) 0.23819(10) 0.0309(3) Uani 1 1 d . . . . .
H9 H 0.275337 0.634739 0.185219 0.037 Uiso 1 1 calc R U . . .
C10 C 0.28704(12) 0.67641(9) 0.29237(9) 0.0241(3) Uani 1 1 d . . . . .
C11 C 0.32743(14) 0.55746(9) 0.47383(10) 0.0288(3) Uani 1 1 d . . . . .
H11A H 0.252424 0.539243 0.474982 0.043 Uiso 1 1 calc R U . . .
H11B H 0.347387 0.598484 0.509748 0.043 Uiso 1 1 calc R U . . .
H11C H 0.382901 0.518196 0.488962 0.043 Uiso 1 1 calc R U . . .
C12 C 0.31251(19) 0.49132(12) 0.19942(13) 0.0486(5) Uani 1 1 d . . . . .
H12A H 0.372057 0.455516 0.219274 0.073 Uiso 1 1 calc R U . . .
H12B H 0.325553 0.513989 0.152677 0.073 Uiso 1 1 calc R U . . .
H12C H 0.239130 0.466704 0.187306 0.073 Uiso 1 1 calc R U . . .
C13 C 0.25331(16) 0.75334(9) 0.26634(11) 0.0305(4) Uani 1 1 d . . . . .
H13A H 0.221342 0.753709 0.210578 0.046 Uiso 1 1 calc R U . . .
H13B H 0.319763 0.785127 0.278799 0.046 Uiso 1 1 calc R U . . .
H13C H 0.196891 0.771153 0.292727 0.046 Uiso 1 1 calc R U . . .
C14 C 0.39240(11) 0.83162(8) 0.58556(8) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.40177(12) 0.90670(8) 0.57442(9) 0.0238(3) Uani 1 1 d . . . . .
C16 C 0.44753(13) 0.94984(9) 0.63870(11) 0.0300(3) Uani 1 1 d . . . . .
H16 H 0.454307 1.001076 0.632421 0.036 Uiso 1 1 calc R U . . .
C17 C 0.48341(13) 0.91940(10) 0.71171(10) 0.0305(3) Uani 1 1 d . . . . .
C18 C 0.47474(13) 0.84424(10) 0.72032(9) 0.0281(3) Uani 1 1 d . . . . .
H18 H 0.500973 0.823152 0.769934 0.034 Uiso 1 1 calc R U . . .
C19 C 0.42851(12) 0.79908(9) 0.65800(9) 0.0234(3) Uani 1 1 d . . . . .
C20 C 0.36560(15) 0.93982(9) 0.49511(10) 0.0312(3) Uani 1 1 d . . . . .
H20A H 0.410112 0.918512 0.461719 0.047 Uiso 1 1 calc R U . . .
H20B H 0.377708 0.992797 0.498493 0.047 Uiso 1 1 calc R U . . .
H20C H 0.285470 0.929675 0.473566 0.047 Uiso 1 1 calc R U . . .
C21 C 0.52912(16) 0.96652(12) 0.78157(12) 0.0445(5) Uani 1 1 d . . . . .
H21A H 0.546070 1.015409 0.764981 0.067 Uiso 1 1 calc R U . . .
H21B H 0.598143 0.944438 0.812815 0.067 Uiso 1 1 calc R U . . .
H21C H 0.472816 0.970274 0.812248 0.067 Uiso 1 1 calc R U . . .
C22 C 0.41831(16) 0.71787(10) 0.66882(10) 0.0321(3) Uani 1 1 d . . . . .
H22A H 0.338902 0.703448 0.652415 0.048 Uiso 1 1 calc R U . . .
H22B H 0.447479 0.705519 0.723284 0.048 Uiso 1 1 calc R U . . .
H22C H 0.461909 0.691831 0.637804 0.048 Uiso 1 1 calc R U . . .
C23 C 0.79758(11) 0.81000(7) 0.41278(8) 0.0186(3) Uani 1 1 d . . . . .
H23 H 0.748282 0.826680 0.362676 0.022 Uiso 1 1 calc R U . . .
C24 C 0.79806(12) 0.87322(8) 0.46976(10) 0.0242(3) Uani 1 1 d . . . . .
H24A H 0.720316 0.882173 0.474933 0.029 Uiso 1 1 calc R U . . .
H24B H 0.845048 0.859676 0.521060 0.029 Uiso 1 1 calc R U . . .
C25 C 0.84471(13) 0.94289(8) 0.44160(11) 0.0290(3) Uani 1 1 d . . . . .
H25A H 0.794203 0.958562 0.392278 0.035 Uiso 1 1 calc R U . . .
H25B H 0.846882 0.982447 0.479699 0.035 Uiso 1 1 calc R U . . .
C26 C 0.96328(12) 0.93023(8) 0.43020(10) 0.0266(3) Uani 1 1 d . . . . .
H26A H 0.992052 0.975946 0.412257 0.032 Uiso 1 1 calc R U . . .
H26B H 1.014646 0.916156 0.479800 0.032 Uiso 1 1 calc R U . . .
C27 C 0.96062(12) 0.86975(8) 0.37093(9) 0.0250(3) Uani 1 1 d . . . . .
H27A H 1.037649 0.861421 0.364018 0.030 Uiso 1 1 calc R U . . .
H27B H 0.911987 0.884855 0.320711 0.030 Uiso 1 1 calc R U . . .
C28 C 0.91513(11) 0.79882(8) 0.39765(9) 0.0206(3) Uani 1 1 d . . . . .
H28A H 0.967741 0.781517 0.445423 0.025 Uiso 1 1 calc R U . . .
H28B H 0.910862 0.760744 0.357720 0.025 Uiso 1 1 calc R U . . .
C29 C 0.83350(11) 0.67251(7) 0.51234(8) 0.0194(3) Uani 1 1 d . . . . .
H29 H 0.787524 0.633187 0.528856 0.023 Uiso 1 1 calc R U . . .
C30 C 0.87890(13) 0.71853(9) 0.58494(9) 0.0258(3) Uani 1 1 d . . . . .
H30A H 0.928680 0.757473 0.573433 0.031 Uiso 1 1 calc R U . . .
H30B H 0.815233 0.742157 0.600900 0.031 Uiso 1 1 calc R U . . .
C31 C 0.94492(15) 0.67073(10) 0.65065(10) 0.0337(4) Uani 1 1 d . . . . .
H31A H 0.974841 0.701474 0.696551 0.040 Uiso 1 1 calc R U . . .
H31B H 0.893901 0.633786 0.664440 0.040 Uiso 1 1 calc R U . . .
C32 C 1.04231(14) 0.63230(10) 0.62703(11) 0.0356(4) Uani 1 1 d . . . . .
H32A H 1.096249 0.669203 0.616920 0.043 Uiso 1 1 calc R U . . .
H32B H 1.082627 0.600570 0.669635 0.043 Uiso 1 1 calc R U . . .
C33 C 0.99916(13) 0.58638(9) 0.55526(11) 0.0312(3) Uani 1 1 d . . . . .
H33A H 0.951572 0.546334 0.567223 0.037 Uiso 1 1 calc R U . . .
H33B H 1.063974 0.564048 0.539538 0.037 Uiso 1 1 calc R U . . .
C34 C 0.93007(12) 0.63197(8) 0.48820(10) 0.0258(3) Uani 1 1 d . . . . .
H34A H 0.898356 0.599473 0.444055 0.031 Uiso 1 1 calc R U . . .
H34B H 0.979946 0.667914 0.471516 0.031 Uiso 1 1 calc R U . . .
C35 C 0.71707(12) 0.66711(8) 0.35079(8) 0.0208(3) Uani 1 1 d . . . . .
H35 H 0.794766 0.656648 0.344660 0.025 Uiso 1 1 calc R U . . .
C36 C 0.66265(16) 0.59320(10) 0.36142(12) 0.0370(4) Uani 1 1 d . . . . .
H36A H 0.705748 0.569454 0.409190 0.044 Uiso 1 1 calc R U . . .
H36B H 0.584565 0.601168 0.366389 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6613(2) 0.54333(12) 0.29213(15) 0.0559(6) Uani 1 1 d . . . . .
H37A H 0.739764 0.531919 0.290108 0.067 Uiso 1 1 calc R U . . .
H37B H 0.623228 0.496783 0.298513 0.067 Uiso 1 1 calc R U . . .
C38 C 0.60063(18) 0.57938(15) 0.21728(14) 0.0573(7) Uani 1 1 d . . . . .
H38A H 0.519856 0.585026 0.216721 0.069 Uiso 1 1 calc R U . . .
H38B H 0.605940 0.547454 0.173601 0.069 Uiso 1 1 calc R U . . .
C39 C 0.65011(15) 0.65401(13) 0.20689(11) 0.0425(5) Uani 1 1 d . . . . .
H39A H 0.604521 0.677322 0.159651 0.051 Uiso 1 1 calc R U . . .
H39B H 0.727832 0.647834 0.200476 0.051 Uiso 1 1 calc R U . . .
C40 C 0.65210(14) 0.70361(11) 0.27623(9) 0.0326(4) Uani 1 1 d . . . . .
H40A H 0.688349 0.750706 0.269288 0.039 Uiso 1 1 calc R U . . .
H40B H 0.573904 0.713859 0.279673 0.039 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 Cl1 2.3784(3) . ?
Ru1 Cl2 2.3632(3) . ?
Ru1 P1 2.4272(3) . ?
Ru1 C1 1.6514(15) . ?
Ru1 C2 2.0954(15) . ?
P1 C23 1.8531(13) . ?
P1 C29 1.8547(14) . ?
P1 C35 1.8501(14) . ?
N1 C2 1.3440(19) . ?
N1 C3 1.4710(17) . ?
N1 C5 1.4377(18) . ?
N2 C2 1.3424(19) . ?
N2 C4 1.4761(17) . ?
N2 C14 1.4301(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.403(2) . ?
C5 C10 1.404(2) . ?
C6 C7 1.394(2) . ?
C6 C11 1.510(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 C9 1.388(3) . ?
C8 C12 1.517(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(2) . ?
C10 C13 1.508(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.396(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.396(2) . ?
C15 C20 1.508(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 C18 1.390(3) . ?
C17 C21 1.510(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C19 C22 1.507(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5404(19) . ?
C23 C28 1.5379(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5324(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.535(2) . ?
C29 C34 1.5405(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.537(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C36 1.539(2) . ?
C35 C40 1.532(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.536(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.517(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.522(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.532(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
Cl1 Ru1 P1 87.723(11) . . ?
Cl2 Ru1 Cl1 157.727(14) . . ?
Cl2 Ru1 P1 88.693(12) . . ?
C1 Ru1 Cl1 101.80(5) . . ?
C1 Ru1 Cl2 100.42(6) . . ?
C1 Ru1 P1 95.52(5) . . ?
C1 Ru1 C2 100.62(6) . . ?
C2 Ru1 Cl1 88.18(4) . . ?
C2 Ru1 Cl2 89.19(3) . . ?
C2 Ru1 P1 163.84(4) . . ?
C23 P1 Ru1 112.60(4) . . ?
C23 P1 C29 110.80(6) . . ?
C29 P1 Ru1 112.68(4) . . ?
C35 P1 Ru1 113.10(5) . . ?
C35 P1 C23 103.91(7) . . ?
C35 P1 C29 103.03(7) . . ?
C2 N1 C3 113.23(12) . . ?
C2 N1 C5 128.33(12) . . ?
C5 N1 C3 117.69(11) . . ?
C2 N2 C4 113.26(12) . . ?
C2 N2 C14 128.42(12) . . ?
C14 N2 C4 118.30(11) . . ?
N1 C2 Ru1 125.90(11) . . ?
N2 C2 Ru1 126.29(10) . . ?
N2 C2 N1 107.78(13) . . ?
N1 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
N1 C3 C4 102.67(11) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
N2 C4 C3 102.39(11) . . ?
N2 C4 H4A 111.3 . . ?
N2 C4 H4B 111.3 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C6 C5 N1 118.94(13) . . ?
C6 C5 C10 121.73(13) . . ?
C10 C5 N1 118.70(13) . . ?
C5 C6 C11 122.79(14) . . ?
C7 C6 C5 117.68(15) . . ?
C7 C6 C11 119.24(14) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.80(15) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C12 120.43(18) . . ?
C9 C8 C7 118.97(15) . . ?
C9 C8 C12 120.47(18) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.62(16) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C13 121.94(14) . . ?
C9 C10 C5 117.87(15) . . ?
C9 C10 C13 120.11(15) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.50(13) . . ?
C15 C14 C19 122.19(14) . . ?
C19 C14 N2 118.17(13) . . ?
C14 C15 C20 120.92(14) . . ?
C16 C15 C14 117.96(15) . . ?
C16 C15 C20 121.12(15) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.40(15) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.01(15) . . ?
C16 C17 C21 121.28(17) . . ?
C18 C17 C21 119.70(18) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.64(16) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C22 121.44(14) . . ?
C18 C19 C14 117.79(15) . . ?
C18 C19 C22 120.78(15) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 105.7 . . ?
C24 C23 P1 113.96(10) . . ?
C24 C23 H23 105.7 . . ?
C28 C23 P1 113.89(9) . . ?
C28 C23 H23 105.7 . . ?
C28 C23 C24 111.15(11) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.50(13) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 110.96(12) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.85(12) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.22(13) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C23 C28 H28A 109.3 . . ?
C23 C28 H28B 109.3 . . ?
C27 C28 C23 111.50(11) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
P1 C29 H29 105.0 . . ?
C30 C29 P1 111.70(10) . . ?
C30 C29 H29 105.0 . . ?
C30 C29 C34 110.83(12) . . ?
C34 C29 P1 118.03(10) . . ?
C34 C29 H29 105.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.68(13) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.67(14) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.68(13) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 111.95(14) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C33 C34 C29 110.90(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
P1 C35 H35 107.2 . . ?
C36 C35 P1 110.90(11) . . ?
C36 C35 H35 107.2 . . ?
C40 C35 P1 114.12(11) . . ?
C40 C35 H35 107.2 . . ?
C40 C35 C36 109.98(14) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 110.08(15) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.23(19) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C37 C38 C39 111.92(16) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C38 C39 C40 111.21(16) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C35 C40 C39 110.54(16) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?

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 P1 C23 C24 45.94(11) . . . . ?
Ru1 P1 C23 C28 174.89(9) . . . . ?
Ru1 P1 C29 C30 -70.61(10) . . . . ?
Ru1 P1 C29 C34 159.20(9) . . . . ?
Ru1 P1 C35 C36 -57.27(12) . . . . ?
Ru1 P1 C35 C40 67.59(12) . . . . ?
P1 C23 C24 C25 -175.48(10) . . . . ?
P1 C23 C28 C27 175.27(10) . . . . ?
P1 C29 C30 C31 169.73(11) . . . . ?
P1 C29 C34 C33 -175.04(11) . . . . ?
P1 C35 C36 C37 -174.53(15) . . . . ?
P1 C35 C40 C39 176.43(12) . . . . ?
N1 C3 C4 N2 -7.69(16) . . . . ?
N1 C5 C6 C7 177.82(13) . . . . ?
N1 C5 C6 C11 4.1(2) . . . . ?
N1 C5 C10 C9 -176.19(13) . . . . ?
N1 C5 C10 C13 0.4(2) . . . . ?
N2 C14 C15 C16 174.83(13) . . . . ?
N2 C14 C15 C20 -6.3(2) . . . . ?
N2 C14 C19 C18 -175.54(12) . . . . ?
N2 C14 C19 C22 4.6(2) . . . . ?
C2 N1 C3 C4 7.51(17) . . . . ?
C2 N1 C5 C6 87.03(18) . . . . ?
C2 N1 C5 C10 -101.94(17) . . . . ?
C2 N2 C4 C3 6.39(17) . . . . ?
C2 N2 C14 C15 95.38(18) . . . . ?
C2 N2 C14 C19 -88.72(18) . . . . ?
C3 N1 C2 Ru1 177.81(10) . . . . ?
C3 N1 C2 N2 -3.77(17) . . . . ?
C3 N1 C5 C6 -82.30(17) . . . . ?
C3 N1 C5 C10 88.74(16) . . . . ?
C4 N2 C2 Ru1 176.45(10) . . . . ?
C4 N2 C2 N1 -1.96(17) . . . . ?
C4 N2 C14 C15 -86.28(17) . . . . ?
C4 N2 C14 C19 89.62(16) . . . . ?
C5 N1 C2 Ru1 8.1(2) . . . . ?
C5 N1 C2 N2 -173.49(13) . . . . ?
C5 N1 C3 C4 178.41(13) . . . . ?
C5 C6 C7 C8 -4.2(2) . . . . ?
C6 C5 C10 C9 -5.4(2) . . . . ?
C6 C5 C10 C13 171.21(14) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C8 C12 -176.19(15) . . . . ?
C7 C8 C9 C10 2.0(2) . . . . ?
C8 C9 C10 C5 0.8(2) . . . . ?
C8 C9 C10 C13 -175.90(15) . . . . ?
C10 C5 C6 C7 7.1(2) . . . . ?
C10 C5 C6 C11 -166.68(13) . . . . ?
C11 C6 C7 C8 169.78(14) . . . . ?
C12 C8 C9 C10 177.95(16) . . . . ?
C14 N2 C2 Ru1 -5.1(2) . . . . ?
C14 N2 C2 N1 176.46(13) . . . . ?
C14 N2 C4 C3 -172.19(13) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C14 C19 C18 0.2(2) . . . . ?
C15 C14 C19 C22 -179.65(13) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C15 C16 C17 C21 -177.84(15) . . . . ?
C16 C17 C18 C19 -1.6(2) . . . . ?
C17 C18 C19 C14 1.0(2) . . . . ?
C17 C18 C19 C22 -179.07(14) . . . . ?
C19 C14 C15 C16 -0.9(2) . . . . ?
C19 C14 C15 C20 177.94(13) . . . . ?
C20 C15 C16 C17 -178.52(14) . . . . ?
C21 C17 C18 C19 177.16(14) . . . . ?
C23 P1 C29 C30 56.57(11) . . . . ?
C23 P1 C29 C34 -73.63(12) . . . . ?
C23 P1 C35 C36 -179.69(12) . . . . ?
C23 P1 C35 C40 -54.82(12) . . . . ?
C23 C24 C25 C26 -57.18(18) . . . . ?
C24 C23 C28 C27 -54.37(16) . . . . ?
C24 C25 C26 C27 59.64(18) . . . . ?
C25 C26 C27 C28 -58.80(16) . . . . ?
C26 C27 C28 C23 56.64(16) . . . . ?
C28 C23 C24 C25 54.20(16) . . . . ?
C29 P1 C23 C24 -81.28(11) . . . . ?
C29 P1 C23 C28 47.67(12) . . . . ?
C29 P1 C35 C36 64.67(12) . . . . ?
C29 P1 C35 C40 -170.47(11) . . . . ?
C29 C30 C31 C32 58.00(18) . . . . ?
C30 C29 C34 C33 54.36(16) . . . . ?
C30 C31 C32 C33 -57.54(18) . . . . ?
C31 C32 C33 C34 56.05(18) . . . . ?
C32 C33 C34 C29 -54.54(17) . . . . ?
C34 C29 C30 C31 -56.44(16) . . . . ?
C35 P1 C23 C24 168.69(10) . . . . ?
C35 P1 C23 C28 -62.35(12) . . . . ?
C35 P1 C29 C30 167.17(10) . . . . ?
C35 P1 C29 C34 36.97(12) . . . . ?
C35 C36 C37 C38 -56.6(2) . . . . ?
C36 C35 C40 C39 -58.21(18) . . . . ?
C36 C37 C38 C39 54.9(2) . . . . ?
C37 C38 C39 C40 -54.6(2) . . . . ?
C38 C39 C40 C35 56.2(2) . . . . ?
C40 C35 C36 C37 58.3(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 2.787
_oxdiff_exptl_absorpt_empirical_full_min 0.431
