# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_jw105
_database_code_depnum_ccdc_archive 'CCDC 2386870'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H28 N3 P), C H Cl3'
_chemical_formula_sum            'C45 H57 Cl3 N6 P2'
_chemical_formula_weight         850.25
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Cl Ru'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.4963(2)
_cell_length_b                   6.17950(10)
_cell_length_c                   20.5648(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.9800(10)
_cell_angle_gamma                90
_cell_volume                     2235.72(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8407
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5740
_cell_measurement_theta_min      5.0060
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15589
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.856
_diffrn_reflns_theta_min         3.863
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -50.00   1.00    5.25    --  -36.95 125.00-180.00   26
  2  ω    -44.00 -16.00   1.00    5.25    --  -36.95 125.00-180.00   28
  3  ω    -21.00  44.00   1.00    5.25    --   36.95 -38.00   0.00   65
  4  ω     29.00  63.00   1.00    5.25    --   36.95-125.00  30.00   34
  5  ω    -32.00  51.00   1.00    5.25    --   36.95 -38.00-150.00   83
  6  ω     59.00  89.00   1.00    5.25    --   36.95-125.00 -30.00   30
  7  ω     11.00  37.00   1.00    5.25    --   36.95 -99.00-180.00   26
  8  ω     45.00  76.00   1.00    5.25    --   36.95 -99.00-180.00   31
  9  ω     35.00  64.00   1.00    5.25    --   36.95 -99.00  90.00   29
 10  ω     29.00  93.00   1.00    5.25    --   36.95  38.00-150.00   64
 11  ω     42.00  75.00   1.00   21.00    --  111.00-111.00 -30.00   33
 12  ω    101.00 127.00   1.00   21.00    --  111.00 -38.00 -60.00   26
 13  ω     92.00 118.00   1.00   21.00    --  111.00 -77.00   0.00   26
 14  ω     81.00 109.00   1.00   21.00    --  111.00-111.00 -30.00   28
 15  ω     79.00 107.00   1.00   21.00    --  111.00-111.00   0.00   28
 16  ω     60.00 100.00   1.00   21.00    --  111.00 -38.00 -60.00   40
 17  ω    108.00 148.00   1.00   21.00    --  111.00  64.00  30.00   40
 18  ω     51.00  79.00   1.00   21.00    --  111.00-111.00-120.00   28
 19  ω     43.00 102.00   1.00   21.00    --  111.00 -92.00   0.00   59
 20  ω     96.00 124.00   1.00   21.00    --  111.00 -25.00   0.00   28
 21  ω     63.00 104.00   1.00   21.00    --  111.00 -92.00-120.00   41
 22  ω     43.00  73.00   1.00   21.00    --  111.00-111.00   0.00   30
 23  ω     69.00 101.00   1.00   21.00    --  111.00 -92.00-180.00   32
 24  ω    104.00 137.00   1.00   21.00    --  111.00  77.00 -90.00   33
 25  ω    152.00 177.00   1.00   21.00    --  111.00  77.00 -90.00   25
 26  ω     49.00  80.00   1.00   21.00    --  111.00 -77.00   0.00   31
 27  ω     48.00  77.00   1.00   21.00    --  111.00 -25.00   0.00   29
 28  ω    109.00 171.00   1.00   21.00    --  111.00 111.00  26.00   62
 29  ω     44.00  88.00   1.00   21.00    --  111.00 -50.00  60.00   44
 30  ω    124.00 177.00   1.00   21.00    --  111.00  25.00 120.00   53
 31  ω    115.00 142.00   1.00   21.00    --  111.00  77.00 120.00   27
 32  ω     81.00 106.00   1.00   21.00    --  111.00 -92.00-150.00   25
 33  ω     91.00 124.00   1.00   21.00    --  111.00 -77.00 -90.00   33
 34  ω     52.00 114.00   1.00   21.00    --  111.00 -50.00  90.00   62
 35  ω     76.00 101.00   1.00   21.00    --  111.00 -92.00  30.00   25
 36  ω     64.00  90.00   1.00   21.00    --  111.00 -92.00  90.00   26
 37  ω     99.00 129.00   1.00   21.00    --  111.00  64.00 -90.00   30
 38  ω     99.00 137.00   1.00   21.00    --  111.00 -77.00 -46.81   38
 39  ω     60.00  85.00   1.00   21.00    --  111.00 -77.00 -46.81   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0218592000
_diffrn_orient_matrix_UB_12      -0.2291290000
_diffrn_orient_matrix_UB_13      0.0168179000
_diffrn_orient_matrix_UB_21      -0.0083078000
_diffrn_orient_matrix_UB_22      0.0842397000
_diffrn_orient_matrix_UB_23      0.0678460000
_diffrn_orient_matrix_UB_31      -0.0843448000
_diffrn_orient_matrix_UB_32      0.0510866000
_diffrn_orient_matrix_UB_33      -0.0363386000
_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         0.582
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.706
_reflns_number_gt                7325
_reflns_number_total             7852
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2541 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+0.0477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0934
_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:
 C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10C,H10D), C10A(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C6A(H6A), C20A(H20A), C3(H3), C3A(H3A), C7A(H7A),
 C4A(H4A), C20(H20), C21A(H21A), C22(H22), C23(H23), C22A(H22A), C21(H21),
 C23A(H23A)
2.d Idealised Me refined as rotating group:
 C14(H14D,H14E,H14F), C13(H13D,H13E,H13F), C15(H15D,H15E,H15F), C17(H17D,H17E,
 H17F), C18(H18D,H18E,H18F), C18A(H18A,H18B,H18C), C16(H16D,H16E,H16F),
 C14A(H14A,H14B,H14C), C13A(H13A,H13B,H13C), C15A(H15A,H15B,H15C), C16A(H16A,
 H16B,H16C), C17A(H17A,H17B,H17C)
;
_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
P1A P 0.68783(3) 0.14444(11) 1.01113(4) 0.02695(14) Uani 1 1 d . . . . .
P1 P 0.82072(3) 0.47618(11) 0.53675(3) 0.02601(14) Uani 1 1 d . . . . .
Cl3 Cl 0.50588(4) -0.06281(17) 0.24762(4) 0.0492(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58810(5) 0.34234(16) 0.26339(5) 0.0506(2) Uani 1 1 d . . . . .
Cl2 Cl 0.65909(5) -0.04074(18) 0.33668(5) 0.0571(2) Uani 1 1 d . . . . .
N1 N 0.59965(11) 0.4177(4) 0.44762(11) 0.0245(4) Uani 1 1 d . . . . .
N2 N 0.47617(11) 0.4503(4) 0.37620(11) 0.0242(4) Uani 1 1 d . . . . .
N2A N 0.94792(11) 0.1218(4) 0.88418(12) 0.0262(4) Uani 1 1 d . . . . .
N1A N 0.86536(12) 0.0910(4) 0.94799(13) 0.0276(5) Uani 1 1 d . . . . .
N3 N 0.28180(14) 0.5754(5) 0.28387(14) 0.0378(6) Uani 1 1 d . . . . .
N3A N 1.09704(14) 0.2267(5) 0.81134(14) 0.0390(6) Uani 1 1 d . . . . .
C8 C 0.41344(14) 0.5665(5) 0.35223(14) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.65904(13) 0.5001(4) 0.49479(13) 0.0244(5) Uani 1 1 d . . . . .
C6 C 0.46746(14) 0.8841(5) 0.41534(14) 0.0275(5) Uani 1 1 d . . . . .
H6 H 0.464631 1.028470 0.427049 0.033 Uiso 1 1 calc R U . . .
C9 C 0.53707(13) 0.5466(4) 0.42242(13) 0.0224(5) Uani 1 1 d . . . . .
C8A C 0.99629(14) 0.2394(5) 0.86270(14) 0.0263(5) Uani 1 1 d . . . . .
C19A C 1.03676(14) 0.1252(5) 0.82030(14) 0.0293(5) Uani 1 1 d . . . . .
C5A C 0.92364(13) 0.4427(4) 0.94298(13) 0.0257(5) Uani 1 1 d . . . . .
C5 C 0.53508(14) 0.7643(5) 0.44369(14) 0.0245(5) Uani 1 1 d . . . . .
C19 C 0.34594(13) 0.4594(5) 0.30267(13) 0.0277(5) Uani 1 1 d . . . . .
C9A C 0.91216(13) 0.2217(4) 0.92513(14) 0.0248(5) Uani 1 1 d . . . . .
C2A C 0.83183(13) 0.1769(5) 0.98980(14) 0.0279(5) Uani 1 1 d . . . . .
C10 C 0.72551(13) 0.3525(5) 0.52597(14) 0.0266(5) Uani 1 1 d . . . . .
H10C H 0.720269 0.224853 0.497421 0.032 Uiso 1 1 calc R U . . .
H10D H 0.723520 0.305587 0.570404 0.032 Uiso 1 1 calc R U . . .
C7 C 0.40666(14) 0.7844(5) 0.37068(14) 0.0277(5) Uani 1 1 d . . . . .
H7 H 0.361149 0.858669 0.352467 0.033 Uiso 1 1 calc R U . . .
C4 C 0.60015(14) 0.8482(5) 0.49326(14) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.601210 0.990942 0.507861 0.033 Uiso 1 1 calc R U . . .
C6A C 0.97411(15) 0.5633(5) 0.91744(15) 0.0301(6) Uani 1 1 d . . . . .
H6A H 0.981683 0.710100 0.927098 0.036 Uiso 1 1 calc R U . . .
C20A C 1.01270(15) -0.0772(5) 0.79230(14) 0.0323(6) Uani 1 1 d . . . . .
H20A H 0.969682 -0.141398 0.798200 0.039 Uiso 1 1 calc R U . . .
C3 C 0.66118(14) 0.7164(5) 0.51920(14) 0.0278(5) Uani 1 1 d . . . . .
H3 H 0.704053 0.767225 0.552700 0.033 Uiso 1 1 calc R U . . .
C12 C 0.84201(14) 0.3806(5) 0.45776(15) 0.0315(6) Uani 1 1 d . . . . .
C10A C 0.78317(14) 0.0292(5) 1.01719(17) 0.0325(6) Uani 1 1 d . . . . .
H10A H 0.809934 -0.002766 1.064726 0.039 Uiso 1 1 calc R U . . .
H10B H 0.776039 -0.106124 0.992111 0.039 Uiso 1 1 calc R U . . .
C3A C 0.84079(14) 0.3980(5) 1.01091(15) 0.0319(6) Uani 1 1 d . . . . .
H3A H 0.816325 0.451306 1.040871 0.038 Uiso 1 1 calc R U . . .
C12A C 0.62695(17) 0.0296(6) 0.92733(16) 0.0375(7) Uani 1 1 d . . . . .
C11A C 0.66825(16) 0.0088(5) 1.08567(16) 0.0341(6) Uani 1 1 d . . . . .
C11 C 0.88021(15) 0.3277(5) 0.61526(15) 0.0318(6) Uani 1 1 d . . . . .
C7A C 1.01152(14) 0.4609(5) 0.87843(14) 0.0298(5) Uani 1 1 d . . . . .
H7A H 1.046355 0.535360 0.862498 0.036 Uiso 1 1 calc R U . . .
C4A C 0.88553(14) 0.5300(5) 0.98668(15) 0.0305(6) Uani 1 1 d . . . . .
H4A H 0.890876 0.675502 0.998771 0.037 Uiso 1 1 calc R U . . .
C20 C 0.35090(15) 0.2531(5) 0.27819(16) 0.0335(6) Uani 1 1 d . . . . .
H20 H 0.396390 0.176679 0.292739 0.040 Uiso 1 1 calc R U . . .
C14 C 0.96437(15) 0.3619(7) 0.62191(17) 0.0436(8) Uani 1 1 d . . . . .
H14D H 0.977968 0.271381 0.589577 0.065 Uiso 1 1 calc R U . . .
H14E H 0.995105 0.325005 0.667387 0.065 Uiso 1 1 calc R U . . .
H14F H 0.972686 0.510783 0.612924 0.065 Uiso 1 1 calc R U . . .
C13 C 0.86375(16) 0.4437(6) 0.67546(15) 0.0391(7) Uani 1 1 d . . . . .
H13D H 0.874537 0.595280 0.673930 0.059 Uiso 1 1 calc R U . . .
H13E H 0.895216 0.383589 0.717774 0.059 Uiso 1 1 calc R U . . .
H13F H 0.811230 0.424693 0.672180 0.059 Uiso 1 1 calc R U . . .
C15 C 0.86494(19) 0.0852(6) 0.61905(18) 0.0433(8) Uani 1 1 d . . . . .
H15D H 0.812173 0.062778 0.614208 0.065 Uiso 1 1 calc R U . . .
H15E H 0.895516 0.029423 0.662391 0.065 Uiso 1 1 calc R U . . .
H15F H 0.877559 0.011276 0.582937 0.065 Uiso 1 1 calc R U . . .
C21A C 1.05367(19) -0.1818(6) 0.75551(16) 0.0393(7) Uani 1 1 d . . . . .
H21A H 1.039268 -0.318293 0.736999 0.047 Uiso 1 1 calc R U . . .
C17 C 0.85028(17) 0.1357(6) 0.45013(17) 0.0401(7) Uani 1 1 d . . . . .
H17D H 0.896658 0.087045 0.482783 0.060 Uiso 1 1 calc R U . . .
H17E H 0.851406 0.104043 0.404749 0.060 Uiso 1 1 calc R U . . .
H17F H 0.807958 0.062801 0.458078 0.060 Uiso 1 1 calc R U . . .
C18 C 0.77487(16) 0.4667(7) 0.39852(15) 0.0409(7) Uani 1 1 d . . . . .
H18D H 0.729439 0.389623 0.397398 0.061 Uiso 1 1 calc R U . . .
H18E H 0.785357 0.446037 0.356043 0.061 Uiso 1 1 calc R U . . .
H18F H 0.767989 0.618142 0.405220 0.061 Uiso 1 1 calc R U . . .
C22 C 0.22084(16) 0.2828(7) 0.21133(17) 0.0413(7) Uani 1 1 d . . . . .
H22 H 0.177039 0.228441 0.179830 0.050 Uiso 1 1 calc R U . . .
C18A C 0.65969(19) 0.1278(7) 0.87373(17) 0.0449(7) Uani 1 1 d . . . . .
H18A H 0.667493 0.280233 0.881889 0.067 Uiso 1 1 calc R U . . .
H18B H 0.624711 0.104823 0.828861 0.067 Uiso 1 1 calc R U . . .
H18C H 0.707305 0.059589 0.876966 0.067 Uiso 1 1 calc R U . . .
C23 C 0.22133(16) 0.4849(7) 0.23875(17) 0.0442(8) Uani 1 1 d . . . . .
H23 H 0.176511 0.564638 0.225024 0.053 Uiso 1 1 calc R U . . .
C22A C 1.11647(18) -0.0788(7) 0.74690(16) 0.0424(7) Uani 1 1 d . . . . .
H22A H 1.145389 -0.144605 0.722650 0.051 Uiso 1 1 calc R U . . .
C21 C 0.28690(17) 0.1610(6) 0.23144(17) 0.0410(7) Uani 1 1 d . . . . .
H21 H 0.288539 0.022356 0.214338 0.049 Uiso 1 1 calc R U . . .
C16 C 0.91410(16) 0.4944(7) 0.45347(18) 0.0441(8) Uani 1 1 d . . . . .
H16D H 0.909832 0.647213 0.459880 0.066 Uiso 1 1 calc R U . . .
H16E H 0.920121 0.468314 0.409409 0.066 Uiso 1 1 calc R U . . .
H16F H 0.957464 0.438961 0.488426 0.066 Uiso 1 1 calc R U . . .
C14A C 0.5875(2) 0.0681(9) 1.0845(2) 0.0576(11) Uani 1 1 d . . . . .
H14A H 0.580185 0.221435 1.078146 0.086 Uiso 1 1 calc R U . . .
H14B H 0.580124 0.026769 1.127012 0.086 Uiso 1 1 calc R U . . .
H14C H 0.551411 -0.006599 1.047575 0.086 Uiso 1 1 calc R U . . .
C24 C 0.57418(17) 0.1047(6) 0.30433(16) 0.0372(6) Uani 1 1 d . . . . .
H24 H 0.555581 0.143912 0.342514 0.045 Uiso 1 1 calc R U . . .
C13A C 0.72328(19) 0.1168(7) 1.14948(17) 0.0457(8) Uani 1 1 d . . . . .
H13A H 0.774606 0.078215 1.152930 0.068 Uiso 1 1 calc R U . . .
H13B H 0.711875 0.068262 1.189571 0.068 Uiso 1 1 calc R U . . .
H13C H 0.717608 0.271129 1.145654 0.068 Uiso 1 1 calc R U . . .
C15A C 0.6804(2) -0.2363(7) 1.0925(2) 0.0521(9) Uani 1 1 d . . . . .
H15A H 0.643005 -0.307779 1.055732 0.078 Uiso 1 1 calc R U . . .
H15B H 0.675456 -0.283748 1.135370 0.078 Uiso 1 1 calc R U . . .
H15C H 0.730291 -0.271092 1.090628 0.078 Uiso 1 1 calc R U . . .
C23A C 1.13519(17) 0.1240(7) 0.77519(18) 0.0452(8) Uani 1 1 d . . . . .
H23A H 1.177011 0.193378 0.768614 0.054 Uiso 1 1 calc R U . . .
C16A C 0.54565(18) 0.1249(9) 0.9127(2) 0.0565(10) Uani 1 1 d . . . . .
H16A H 0.521899 0.062569 0.943771 0.085 Uiso 1 1 calc R U . . .
H16B H 0.516010 0.092006 0.866588 0.085 Uiso 1 1 calc R U . . .
H16C H 0.548853 0.279033 0.918873 0.085 Uiso 1 1 calc R U . . .
C17A C 0.6199(2) -0.2157(7) 0.9201(2) 0.0584(10) Uani 1 1 d . . . . .
H17A H 0.669355 -0.277597 0.927012 0.088 Uiso 1 1 calc R U . . .
H17B H 0.587535 -0.251682 0.875124 0.088 Uiso 1 1 calc R U . . .
H17C H 0.598524 -0.272239 0.953572 0.088 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
P1A C10A 1.870(3) . ?
P1A C12A 1.882(3) . ?
P1A C11A 1.878(3) . ?
P1 C10 1.869(2) . ?
P1 C12 1.881(3) . ?
P1 C11 1.888(3) . ?
Cl3 C24 1.766(3) . ?
Cl1 C24 1.751(4) . ?
Cl2 C24 1.753(3) . ?
N1 C2 1.322(3) . ?
N1 C9 1.368(3) . ?
N2 C8 1.323(3) . ?
N2 C9 1.366(3) . ?
N2A C8A 1.330(4) . ?
N2A C9A 1.368(4) . ?
N1A C9A 1.369(4) . ?
N1A C2A 1.317(4) . ?
N3 C19 1.337(4) . ?
N3 C23 1.336(4) . ?
N3A C19A 1.341(4) . ?
N3A C23A 1.333(5) . ?
C8 C19 1.500(4) . ?
C8 C7 1.415(4) . ?
C2 C10 1.506(3) . ?
C2 C3 1.424(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.415(4) . ?
C6 C7 1.360(4) . ?
C9 C5 1.419(4) . ?
C8A C19A 1.491(4) . ?
C8A C7A 1.414(4) . ?
C19A C20A 1.391(4) . ?
C5A C9A 1.413(4) . ?
C5A C6A 1.416(4) . ?
C5A C4A 1.409(4) . ?
C5 C4 1.414(4) . ?
C19 C20 1.384(5) . ?
C2A C10A 1.507(4) . ?
C2A C3A 1.428(4) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.360(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.366(4) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.385(4) . ?
C3 H3 0.9300 . ?
C12 C17 1.534(5) . ?
C12 C18 1.541(4) . ?
C12 C16 1.534(4) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.361(4) . ?
C12A C18A 1.537(5) . ?
C12A C16A 1.556(5) . ?
C12A C17A 1.525(5) . ?
C11A C14A 1.532(4) . ?
C11A C13A 1.542(4) . ?
C11A C15A 1.531(5) . ?
C11 C14 1.535(4) . ?
C11 C13 1.540(4) . ?
C11 C15 1.531(5) . ?
C7A H7A 0.9300 . ?
C4A H4A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.383(5) . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C22 C21 1.385(5) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C23 H23 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.380(6) . ?
C21 H21 0.9300 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C24 H24 0.9800 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C23A H23A 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10A P1A C12A 101.70(15) . . ?
C10A P1A C11A 101.02(14) . . ?
C11A P1A C12A 111.57(15) . . ?
C10 P1 C12 102.12(12) . . ?
C10 P1 C11 100.47(13) . . ?
C12 P1 C11 111.33(13) . . ?
C2 N1 C9 117.9(2) . . ?
C8 N2 C9 117.6(2) . . ?
C8A N2A C9A 117.5(2) . . ?
C2A N1A C9A 117.5(2) . . ?
C23 N3 C19 117.0(3) . . ?
C23A N3A C19A 117.4(3) . . ?
N2 C8 C19 117.7(3) . . ?
N2 C8 C7 123.8(2) . . ?
C7 C8 C19 118.5(2) . . ?
N1 C2 C10 117.6(2) . . ?
N1 C2 C3 123.1(2) . . ?
C3 C2 C10 119.2(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
N1 C9 C5 122.3(2) . . ?
N2 C9 N1 115.4(2) . . ?
N2 C9 C5 122.2(2) . . ?
N2A C8A C19A 116.5(3) . . ?
N2A C8A C7A 124.0(3) . . ?
C7A C8A C19A 119.4(3) . . ?
N3A C19A C8A 116.6(3) . . ?
N3A C19A C20A 122.5(3) . . ?
C20A C19A C8A 120.9(3) . . ?
C9A C5A C6A 118.4(3) . . ?
C4A C5A C9A 118.1(3) . . ?
C4A C5A C6A 123.5(3) . . ?
C6 C5 C9 118.2(2) . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 C9 118.2(2) . . ?
N3 C19 C8 116.0(3) . . ?
N3 C19 C20 122.8(3) . . ?
C20 C19 C8 121.2(2) . . ?
N2A C9A N1A 115.0(2) . . ?
N2A C9A C5A 122.2(3) . . ?
N1A C9A C5A 122.8(3) . . ?
N1A C2A C10A 117.1(3) . . ?
N1A C2A C3A 123.4(3) . . ?
C3A C2A C10A 119.5(3) . . ?
P1 C10 H10C 108.6 . . ?
P1 C10 H10D 108.6 . . ?
C2 C10 P1 114.72(19) . . ?
C2 C10 H10C 108.6 . . ?
C2 C10 H10D 108.6 . . ?
H10C C10 H10D 107.6 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.4 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A C5A 119.0(3) . . ?
C7A C6A H6A 120.5 . . ?
C19A C20A H20A 120.4 . . ?
C21A C20A C19A 119.1(3) . . ?
C21A C20A H20A 120.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C17 C12 P1 116.9(2) . . ?
C17 C12 C18 110.0(3) . . ?
C17 C12 C16 109.3(3) . . ?
C18 C12 P1 104.0(2) . . ?
C16 C12 P1 108.8(2) . . ?
C16 C12 C18 107.4(3) . . ?
P1A C10A H10A 108.8 . . ?
P1A C10A H10B 108.8 . . ?
C2A C10A P1A 113.8(2) . . ?
C2A C10A H10A 108.8 . . ?
C2A C10A H10B 108.8 . . ?
H10A C10A H10B 107.7 . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A C2A 119.3(3) . . ?
C4A C3A H3A 120.4 . . ?
C18A C12A P1A 104.5(2) . . ?
C18A C12A C16A 106.5(3) . . ?
C16A C12A P1A 107.7(2) . . ?
C17A C12A P1A 118.2(3) . . ?
C17A C12A C18A 111.3(3) . . ?
C17A C12A C16A 108.0(3) . . ?
C14A C11A P1A 108.3(2) . . ?
C14A C11A C13A 107.1(3) . . ?
C13A C11A P1A 105.0(2) . . ?
C15A C11A P1A 117.2(2) . . ?
C15A C11A C14A 110.7(3) . . ?
C15A C11A C13A 108.1(3) . . ?
C14 C11 P1 108.5(2) . . ?
C14 C11 C13 108.1(2) . . ?
C13 C11 P1 104.7(2) . . ?
C15 C11 P1 116.8(2) . . ?
C15 C11 C14 109.2(3) . . ?
C15 C11 C13 109.2(3) . . ?
C8A C7A H7A 120.6 . . ?
C6A C7A C8A 118.8(3) . . ?
C6A C7A H7A 120.6 . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A C5A 119.0(3) . . ?
C3A C4A H4A 120.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C11 C14 H14D 109.5 . . ?
C11 C14 H14E 109.5 . . ?
C11 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C11 C15 H15D 109.5 . . ?
C11 C15 H15E 109.5 . . ?
C11 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C20A C21A H21A 120.7 . . ?
C22A C21A C20A 118.6(3) . . ?
C22A C21A H21A 120.7 . . ?
C12 C17 H17D 109.5 . . ?
C12 C17 H17E 109.5 . . ?
C12 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C12 C18 H18D 109.5 . . ?
C12 C18 H18E 109.5 . . ?
C12 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.7(3) . . ?
C21 C22 H22 120.7 . . ?
C12A C18A H18A 109.5 . . ?
C12A C18A H18B 109.5 . . ?
C12A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N3 C23 C22 124.4(3) . . ?
N3 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C21A C22A H22A 120.8 . . ?
C23A C22A C21A 118.4(3) . . ?
C23A C22A H22A 120.8 . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 H21 121.1 . . ?
C12 C16 H16D 109.5 . . ?
C12 C16 H16E 109.5 . . ?
C12 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Cl3 C24 H24 108.5 . . ?
Cl1 C24 Cl3 110.82(17) . . ?
Cl1 C24 Cl2 111.40(18) . . ?
Cl1 C24 H24 108.5 . . ?
Cl2 C24 Cl3 108.95(19) . . ?
Cl2 C24 H24 108.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C15A H15A 109.5 . . ?
C11A C15A H15B 109.5 . . ?
C11A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N3A C23A C22A 124.1(3) . . ?
N3A C23A H23A 118.0 . . ?
C22A C23A H23A 118.0 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 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
N1 C2 C10 P1 137.1(2) . . . . ?
N1 C2 C3 C4 -0.5(4) . . . . ?
N1 C9 C5 C6 -179.2(2) . . . . ?
N1 C9 C5 C4 -0.7(4) . . . . ?
N2 C8 C19 N3 174.7(3) . . . . ?
N2 C8 C19 C20 -5.6(4) . . . . ?
N2 C8 C7 C6 0.3(4) . . . . ?
N2 C9 C5 C6 -0.3(4) . . . . ?
N2 C9 C5 C4 178.2(2) . . . . ?
N2A C8A C19A N3A -165.6(2) . . . . ?
N2A C8A C19A C20A 13.9(4) . . . . ?
N2A C8A C7A C6A -0.7(4) . . . . ?
N1A C2A C10A P1A -132.5(2) . . . . ?
N1A C2A C3A C4A 0.6(4) . . . . ?
N3 C19 C20 C21 0.6(5) . . . . ?
N3A C19A C20A C21A 2.1(4) . . . . ?
C8 N2 C9 N1 177.7(2) . . . . ?
C8 N2 C9 C5 -1.3(4) . . . . ?
C8 C19 C20 C21 -179.1(3) . . . . ?
C2 N1 C9 N2 -177.1(2) . . . . ?
C2 N1 C9 C5 1.9(4) . . . . ?
C6 C5 C4 C3 177.4(3) . . . . ?
C9 N1 C2 C10 175.7(2) . . . . ?
C9 N1 C2 C3 -1.3(4) . . . . ?
C9 N2 C8 C19 -178.7(2) . . . . ?
C9 N2 C8 C7 1.4(4) . . . . ?
C9 C5 C4 C3 -1.1(4) . . . . ?
C8A N2A C9A N1A -177.5(2) . . . . ?
C8A N2A C9A C5A 1.8(4) . . . . ?
C8A C19A C20A C21A -177.4(3) . . . . ?
C19A N3A C23A C22A -0.2(5) . . . . ?
C19A C8A C7A C6A -179.9(2) . . . . ?
C19A C20A C21A C22A -1.2(4) . . . . ?
C5A C6A C7A C8A 2.4(4) . . . . ?
C5 C6 C7 C8 -1.9(4) . . . . ?
C5 C4 C3 C2 1.6(4) . . . . ?
C19 N3 C23 C22 0.5(5) . . . . ?
C19 C8 C7 C6 -179.7(2) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C9A N2A C8A C19A 177.8(2) . . . . ?
C9A N2A C8A C7A -1.4(4) . . . . ?
C9A N1A C2A C10A -177.3(2) . . . . ?
C9A N1A C2A C3A 1.3(4) . . . . ?
C9A C5A C6A C7A -2.0(4) . . . . ?
C9A C5A C4A C3A 1.3(4) . . . . ?
C2A N1A C9A N2A 177.4(2) . . . . ?
C2A N1A C9A C5A -1.9(4) . . . . ?
C2A C3A C4A C5A -1.9(4) . . . . ?
C10 P1 C12 C17 -63.4(2) . . . . ?
C10 P1 C12 C18 58.0(2) . . . . ?
C10 P1 C12 C16 172.2(2) . . . . ?
C10 P1 C11 C14 165.2(2) . . . . ?
C10 P1 C11 C13 -79.5(2) . . . . ?
C10 P1 C11 C15 41.4(3) . . . . ?
C10 C2 C3 C4 -177.4(3) . . . . ?
C7 C8 C19 N3 -5.3(4) . . . . ?
C7 C8 C19 C20 174.4(3) . . . . ?
C7 C6 C5 C9 2.0(4) . . . . ?
C7 C6 C5 C4 -176.5(3) . . . . ?
C6A C5A C9A N2A -0.1(4) . . . . ?
C6A C5A C9A N1A 179.1(2) . . . . ?
C6A C5A C4A C3A -177.1(2) . . . . ?
C20A C21A C22A C23A -0.3(5) . . . . ?
C3 C2 C10 P1 -45.8(3) . . . . ?
C12 P1 C10 C2 -96.2(2) . . . . ?
C12 P1 C11 C14 57.7(3) . . . . ?
C12 P1 C11 C13 172.94(19) . . . . ?
C12 P1 C11 C15 -66.1(3) . . . . ?
C10A P1A C12A C18A -63.3(3) . . . . ?
C10A P1A C12A C16A -176.3(3) . . . . ?
C10A P1A C12A C17A 61.0(3) . . . . ?
C10A P1A C11A C14A -174.5(3) . . . . ?
C10A P1A C11A C13A 71.4(2) . . . . ?
C10A P1A C11A C15A -48.5(3) . . . . ?
C10A C2A C3A C4A 179.2(3) . . . . ?
C3A C2A C10A P1A 48.8(3) . . . . ?
C12A P1A C10A C2A 93.9(2) . . . . ?
C12A P1A C11A C14A -67.0(3) . . . . ?
C12A P1A C11A C13A 178.8(2) . . . . ?
C12A P1A C11A C15A 58.9(3) . . . . ?
C11A P1A C10A C2A -151.1(2) . . . . ?
C11A P1A C12A C18A -170.3(2) . . . . ?
C11A P1A C12A C16A 76.7(3) . . . . ?
C11A P1A C12A C17A -45.9(4) . . . . ?
C11 P1 C10 C2 149.1(2) . . . . ?
C11 P1 C12 C17 43.1(2) . . . . ?
C11 P1 C12 C18 164.4(2) . . . . ?
C11 P1 C12 C16 -81.3(2) . . . . ?
C7A C8A C19A N3A 13.6(4) . . . . ?
C7A C8A C19A C20A -166.9(2) . . . . ?
C4A C5A C9A N2A -178.6(2) . . . . ?
C4A C5A C9A N1A 0.6(4) . . . . ?
C4A C5A C6A C7A 176.4(2) . . . . ?
C21A C22A C23A N3A 1.0(5) . . . . ?
C23 N3 C19 C8 178.7(3) . . . . ?
C23 N3 C19 C20 -1.0(5) . . . . ?
C23 C22 C21 C20 -0.8(5) . . . . ?
C21 C22 C23 N3 0.4(6) . . . . ?
C23A N3A C19A C8A 178.1(3) . . . . ?
C23A N3A C19A C20A -1.4(4) . . . . ?

_olex2_date_sample_data_collection 2022-06-02
_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 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_jw167_auto
_database_code_depnum_ccdc_archive 'CCDC 2386872'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H43 Cl N3 P Ru, Cl'
_chemical_formula_sum            'C32 H43 Cl2 N3 P Ru'
_chemical_formula_weight         672.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H42N3PCl2Ru
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   32.5802(3)
_cell_length_b                   32.5802(3)
_cell_length_c                   12.6410(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13418.0(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.9720
_cell_measurement_theta_min      3.7380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21093
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.997
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -75.00   0.50    0.50    --  -46.45 -45.00 -54.00   82
  2  ω    -71.00 -33.00   0.50    0.50    --  -46.45 -45.00 -54.00   76
  3  ω     35.00  63.00   0.50    0.50    --  107.75 -45.00 -54.00   56
  4  ω    128.00 154.00   0.50    0.50    --  107.75  45.00  96.00   52
  5  ω      1.00  26.00   0.50    0.50    --  -46.45  19.00-150.00   50
  6  ω     -3.00  23.00   0.50    0.50    --  -46.45  19.00 120.00   52
  7  ω      0.00  25.00   0.50    0.50    --  -46.45  19.00-120.00   50
  8  ω     37.00  81.00   0.50    0.50    --  107.75 -61.00   0.00   88
  9  ω     39.00  75.00   0.50    0.50    --  107.75 -61.00-120.00   72
 10  ω     38.00  73.00   0.50    0.50    --  107.75 -45.00-120.00   70
 11  ω     33.00  59.00   0.50    0.50    --  107.75 -30.00  30.00   52
 12  ω     41.00  97.00   0.50    0.50    --  107.75-125.00 -90.00  112
 13  ω    104.00 163.00   0.50    0.50    --  107.75 105.00 -42.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0402578000
_diffrn_orient_matrix_UB_12      -0.0247077000
_diffrn_orient_matrix_UB_13      -0.0056520000
_diffrn_orient_matrix_UB_21      -0.0083020000
_diffrn_orient_matrix_UB_22      -0.0093831000
_diffrn_orient_matrix_UB_23      -0.1175022000
_diffrn_orient_matrix_UB_31      0.0234014000
_diffrn_orient_matrix_UB_32      0.0392113000
_diffrn_orient_matrix_UB_33      -0.0317000000
_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                5380
_reflns_number_total             6925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+5.1814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1241
_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:
 C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C28(H28), C29(H29), C3(H3), C22(H22), C4(H4), C23(H23), C20(H20),
 C21(H21), C7(H7), C6(H6), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C13(H13A,
 H13B,H13C), C15(H15A,H15B,H15C)
;
_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 0.63010(2) 0.32771(2) 0.66672(2) 0.03530(10) Uani 1 1 d . . . . .
Cl1 Cl 0.61683(3) 0.25547(3) 0.65647(8) 0.0478(2) Uani 1 1 d . . . . .
P1 P 0.77102(3) 0.35811(3) 0.90478(8) 0.0417(2) Uani 1 1 d . . . . .
Cl2 Cl 0.65446(4) 0.25288(3) 1.14685(10) 0.0643(3) Uani 1 1 d . . . . .
N2 N 0.68045(9) 0.31344(9) 0.5659(2) 0.0347(6) Uani 1 1 d . . . . .
N1 N 0.72854(9) 0.30895(9) 0.7023(2) 0.0356(6) Uani 1 1 d . . . . .
H1 H 0.709461 0.317185 0.746748 0.043 Uiso 1 1 calc R U . . .
N3 N 0.60403(9) 0.32851(9) 0.5162(2) 0.0387(7) Uani 1 1 d . . . . .
C2 C 0.76611(10) 0.30012(10) 0.7364(3) 0.0357(7) Uani 1 1 d . . . . .
C28 C 0.66559(11) 0.36970(11) 0.7656(3) 0.0389(8) Uani 1 1 d . . . . .
H28 H 0.694060 0.375846 0.762076 0.047 Uiso 1 1 calc R U . . .
C8 C 0.67135(11) 0.30934(10) 0.4634(3) 0.0373(8) Uani 1 1 d . . . . .
C30 C 0.63764(11) 0.39326(11) 0.7052(3) 0.0389(8) Uani 1 1 d . . . . .
C5 C 0.75027(10) 0.29225(11) 0.5240(3) 0.0365(7) Uani 1 1 d . . . . .
C19 C 0.62850(11) 0.31834(10) 0.4347(3) 0.0369(8) Uani 1 1 d . . . . .
C29 C 0.59566(12) 0.38181(12) 0.7106(3) 0.0440(9) Uani 1 1 d . . . . .
H29 H 0.576267 0.396513 0.669224 0.053 Uiso 1 1 calc R U . . .
C10 C 0.77475(11) 0.30492(11) 0.8519(3) 0.0398(8) Uani 1 1 d . . . . .
H10A H 0.802762 0.294505 0.866081 0.048 Uiso 1 1 calc R U . . .
H10B H 0.755328 0.287354 0.891633 0.048 Uiso 1 1 calc R U . . .
C3 C 0.79743(11) 0.28594(11) 0.6677(3) 0.0421(8) Uani 1 1 d . . . . .
H3 H 0.823703 0.279022 0.694999 0.051 Uiso 1 1 calc R U . . .
C9 C 0.72021(10) 0.30507(10) 0.5983(3) 0.0342(7) Uani 1 1 d . . . . .
C22 C 0.54762(12) 0.33424(12) 0.3976(4) 0.0476(9) Uani 1 1 d . . . . .
H22 H 0.519386 0.340150 0.386617 0.057 Uiso 1 1 calc R U . . .
C4 C 0.78961(11) 0.28234(11) 0.5630(3) 0.0421(8) Uani 1 1 d . . . . .
H4 H 0.810473 0.273195 0.516058 0.051 Uiso 1 1 calc R U . . .
C23 C 0.56431(11) 0.33620(12) 0.4980(3) 0.0427(8) Uani 1 1 d . . . . .
H23 H 0.547067 0.343227 0.555828 0.051 Uiso 1 1 calc R U . . .
C31 C 0.65042(13) 0.42850(12) 0.6355(4) 0.0478(9) Uani 1 1 d . . . . .
H31 H 0.628773 0.432061 0.580189 0.057 Uiso 1 1 calc R U . . .
C20 C 0.61331(12) 0.31551(11) 0.3319(3) 0.0418(8) Uani 1 1 d . . . . .
H20 H 0.630894 0.308098 0.275057 0.050 Uiso 1 1 calc R U . . .
C21 C 0.57239(12) 0.32361(11) 0.3139(3) 0.0447(9) Uani 1 1 d . . . . .
H21 H 0.561401 0.321878 0.244459 0.054 Uiso 1 1 calc R U . . .
C7 C 0.70015(12) 0.29707(12) 0.3864(3) 0.0436(9) Uani 1 1 d . . . . .
H7 H 0.692308 0.294706 0.314300 0.052 Uiso 1 1 calc R U . . .
C11 C 0.77583(12) 0.34699(14) 1.0512(4) 0.0509(10) Uani 1 1 d . . . . .
C6 C 0.73929(12) 0.28866(12) 0.4167(3) 0.0454(9) Uani 1 1 d . . . . .
H6 H 0.759091 0.280408 0.365846 0.054 Uiso 1 1 calc R U . . .
C25 C 0.60994(14) 0.32708(14) 0.8369(3) 0.0507(10) Uani 1 1 d . . . . .
C26 C 0.65217(13) 0.33739(12) 0.8308(3) 0.0449(9) Uani 1 1 d . . . . .
H26 H 0.671604 0.322308 0.871138 0.054 Uiso 1 1 calc R U . . .
C27 C 0.58180(12) 0.34974(14) 0.7746(3) 0.0509(10) Uani 1 1 d . . . . .
H27 H 0.553417 0.343087 0.776276 0.061 Uiso 1 1 calc R U . . .
C18 C 0.73662(14) 0.32242(14) 1.0793(4) 0.0549(11) Uani 1 1 d . . . . .
H18A H 0.712465 0.336880 1.051973 0.082 Uiso 1 1 calc R U . . .
H18B H 0.734414 0.319775 1.156298 0.082 Uiso 1 1 calc R U . . .
H18C H 0.738169 0.295061 1.047320 0.082 Uiso 1 1 calc R U . . .
C12 C 0.82032(15) 0.38233(14) 0.8545(4) 0.0596(12) Uani 1 1 d . . . . .
C17 C 0.77260(16) 0.38830(18) 1.1103(4) 0.0709(14) Uani 1 1 d . . . . .
H17A H 0.799167 0.402376 1.107949 0.106 Uiso 1 1 calc R U . . .
H17B H 0.764862 0.383312 1.184080 0.106 Uiso 1 1 calc R U . . .
H17C H 0.751707 0.405468 1.076297 0.106 Uiso 1 1 calc R U . . .
C32 C 0.69121(16) 0.42166(16) 0.5788(4) 0.0670(13) Uani 1 1 d . . . . .
H32A H 0.713159 0.418495 0.631223 0.100 Uiso 1 1 calc R U . . .
H32B H 0.697196 0.445294 0.533429 0.100 Uiso 1 1 calc R U . . .
H32C H 0.689480 0.396791 0.535444 0.100 Uiso 1 1 calc R U . . .
C33 C 0.65208(18) 0.46789(14) 0.7001(5) 0.0721(15) Uani 1 1 d . . . . .
H33A H 0.625350 0.472679 0.733428 0.108 Uiso 1 1 calc R U . . .
H33B H 0.658747 0.490989 0.653485 0.108 Uiso 1 1 calc R U . . .
H33C H 0.673205 0.465370 0.754870 0.108 Uiso 1 1 calc R U . . .
C14 C 0.85788(13) 0.35408(18) 0.8466(5) 0.0697(14) Uani 1 1 d . . . . .
H14A H 0.863003 0.341262 0.915468 0.104 Uiso 1 1 calc R U . . .
H14B H 0.881919 0.370220 0.825579 0.104 Uiso 1 1 calc R U . . .
H14C H 0.852703 0.332726 0.793654 0.104 Uiso 1 1 calc R U . . .
C16 C 0.81330(15) 0.32323(19) 1.0868(4) 0.0730(15) Uani 1 1 d . . . . .
H16A H 0.816329 0.298578 1.043036 0.109 Uiso 1 1 calc R U . . .
H16B H 0.810063 0.315243 1.161025 0.109 Uiso 1 1 calc R U . . .
H16C H 0.837754 0.340494 1.079185 0.109 Uiso 1 1 calc R U . . .
C24 C 0.59549(19) 0.29165(18) 0.9043(4) 0.0776(16) Uani 1 1 d . . . . .
H24A H 0.577100 0.274142 0.862689 0.116 Uiso 1 1 calc R U . . .
H24B H 0.580760 0.302240 0.966101 0.116 Uiso 1 1 calc R U . . .
H24C H 0.619223 0.275566 0.927709 0.116 Uiso 1 1 calc R U . . .
C13 C 0.81009(17) 0.39801(18) 0.7443(5) 0.0776(16) Uani 1 1 d . . . . .
H13A H 0.803674 0.374731 0.698065 0.116 Uiso 1 1 calc R U . . .
H13B H 0.833679 0.413012 0.715722 0.116 Uiso 1 1 calc R U . . .
H13C H 0.786313 0.416377 0.748106 0.116 Uiso 1 1 calc R U . . .
C15 C 0.8328(2) 0.41777(19) 0.9264(6) 0.102(2) Uani 1 1 d . . . . .
H15A H 0.809219 0.435864 0.937846 0.152 Uiso 1 1 calc R U . . .
H15B H 0.855097 0.433325 0.893097 0.152 Uiso 1 1 calc R U . . .
H15C H 0.842233 0.406896 0.994526 0.152 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 2.3964(10) . ?
Ru1 N2 2.128(3) . ?
Ru1 N3 2.084(3) . ?
Ru1 C28 2.184(3) . ?
Ru1 C30 2.204(3) . ?
Ru1 C29 2.162(3) . ?
Ru1 C25 2.250(4) . ?
Ru1 C26 2.218(4) . ?
Ru1 C27 2.202(4) . ?
P1 C10 1.861(4) . ?
P1 C11 1.893(5) . ?
P1 C12 1.899(4) . ?
N2 C8 1.336(5) . ?
N2 C9 1.386(4) . ?
N1 H1 0.8800 . ?
N1 C2 1.329(4) . ?
N1 C9 1.348(5) . ?
N3 C19 1.344(5) . ?
N3 C23 1.338(5) . ?
C2 C10 1.495(5) . ?
C2 C3 1.417(5) . ?
C28 H28 0.9500 . ?
C28 C30 1.415(5) . ?
C28 C26 1.406(6) . ?
C8 C19 1.472(5) . ?
C8 C7 1.410(5) . ?
C30 C29 1.419(5) . ?
C30 C31 1.505(6) . ?
C5 C9 1.420(5) . ?
C5 C4 1.411(5) . ?
C5 C6 1.407(6) . ?
C19 C20 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C27 1.396(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.353(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C22 C21 1.375(6) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.527(6) . ?
C31 C33 1.522(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.359(6) . ?
C11 C18 1.549(6) . ?
C11 C17 1.543(7) . ?
C11 C16 1.513(6) . ?
C6 H6 0.9500 . ?
C25 C26 1.418(6) . ?
C25 C27 1.417(6) . ?
C25 C24 1.510(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 C14 1.534(7) . ?
C12 C13 1.521(8) . ?
C12 C15 1.525(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N2 Ru1 Cl1 83.82(8) . . ?
N2 Ru1 C28 94.09(12) . . ?
N2 Ru1 C30 104.94(12) . . ?
N2 Ru1 C29 137.03(14) . . ?
N2 Ru1 C25 142.71(14) . . ?
N2 Ru1 C26 109.94(13) . . ?
N2 Ru1 C27 172.95(14) . . ?
N3 Ru1 Cl1 83.66(8) . . ?
N3 Ru1 N2 76.72(12) . . ?
N3 Ru1 C28 136.92(13) . . ?
N3 Ru1 C30 103.56(13) . . ?
N3 Ru1 C29 90.72(14) . . ?
N3 Ru1 C25 138.97(15) . . ?
N3 Ru1 C26 169.83(13) . . ?
N3 Ru1 C27 105.66(14) . . ?
C28 Ru1 Cl1 137.87(10) . . ?
C28 Ru1 C30 37.62(14) . . ?
C28 Ru1 C25 67.23(15) . . ?
C28 Ru1 C26 37.26(15) . . ?
C28 Ru1 C27 79.62(15) . . ?
C30 Ru1 Cl1 169.63(11) . . ?
C30 Ru1 C25 80.24(15) . . ?
C30 Ru1 C26 67.66(15) . . ?
C29 Ru1 Cl1 136.13(11) . . ?
C29 Ru1 C28 67.49(14) . . ?
C29 Ru1 C30 37.93(14) . . ?
C29 Ru1 C25 67.07(16) . . ?
C29 Ru1 C26 79.18(15) . . ?
C29 Ru1 C27 37.30(16) . . ?
C25 Ru1 Cl1 89.43(12) . . ?
C26 Ru1 Cl1 104.40(11) . . ?
C26 Ru1 C25 37.02(16) . . ?
C27 Ru1 Cl1 102.98(12) . . ?
C27 Ru1 C30 68.12(15) . . ?
C27 Ru1 C25 37.09(16) . . ?
C27 Ru1 C26 66.82(16) . . ?
C10 P1 C11 99.65(19) . . ?
C10 P1 C12 102.22(19) . . ?
C11 P1 C12 109.7(2) . . ?
C8 N2 Ru1 115.5(2) . . ?
C8 N2 C9 118.3(3) . . ?
C9 N2 Ru1 125.9(2) . . ?
C2 N1 H1 120.6 . . ?
C2 N1 C9 118.8(3) . . ?
C9 N1 H1 120.6 . . ?
C19 N3 Ru1 117.1(2) . . ?
C23 N3 Ru1 123.6(3) . . ?
C23 N3 C19 119.2(3) . . ?
N1 C2 C10 117.9(3) . . ?
N1 C2 C3 122.3(3) . . ?
C3 C2 C10 119.8(3) . . ?
Ru1 C28 H28 128.5 . . ?
C30 C28 Ru1 71.9(2) . . ?
C30 C28 H28 119.3 . . ?
C26 C28 Ru1 72.7(2) . . ?
C26 C28 H28 119.3 . . ?
C26 C28 C30 121.5(3) . . ?
N2 C8 C19 115.5(3) . . ?
N2 C8 C7 123.4(3) . . ?
C7 C8 C19 121.2(3) . . ?
C28 C30 Ru1 70.4(2) . . ?
C28 C30 C29 116.8(4) . . ?
C28 C30 C31 123.5(3) . . ?
C29 C30 Ru1 69.4(2) . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 Ru1 129.9(3) . . ?
C4 C5 C9 117.6(3) . . ?
C6 C5 C9 119.1(3) . . ?
C6 C5 C4 123.3(3) . . ?
N3 C19 C8 115.0(3) . . ?
N3 C19 C20 121.4(3) . . ?
C20 C19 C8 123.6(3) . . ?
Ru1 C29 H29 127.9 . . ?
C30 C29 Ru1 72.64(19) . . ?
C30 C29 H29 118.8 . . ?
C27 C29 Ru1 72.9(2) . . ?
C27 C29 C30 122.4(4) . . ?
C27 C29 H29 118.8 . . ?
P1 C10 H10A 108.3 . . ?
P1 C10 H10B 108.3 . . ?
C2 C10 P1 115.8(3) . . ?
C2 C10 H10A 108.3 . . ?
C2 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
N2 C9 C5 120.5(3) . . ?
N1 C9 N2 117.2(3) . . ?
N1 C9 C5 122.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
N3 C23 C22 122.0(4) . . ?
N3 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C30 C31 H31 107.6 . . ?
C30 C31 C32 113.8(3) . . ?
C30 C31 C33 109.9(4) . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 110.1(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.4 . . ?
C18 C11 P1 104.7(3) . . ?
C17 C11 P1 107.5(3) . . ?
C17 C11 C18 106.5(4) . . ?
C16 C11 P1 117.0(3) . . ?
C16 C11 C18 109.5(4) . . ?
C16 C11 C17 111.0(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C26 C25 Ru1 70.3(2) . . ?
C26 C25 C24 121.0(4) . . ?
C27 C25 Ru1 69.6(2) . . ?
C27 C25 C26 118.3(4) . . ?
C27 C25 C24 120.7(4) . . ?
C24 C25 Ru1 129.6(3) . . ?
Ru1 C26 H26 130.1 . . ?
C28 C26 Ru1 70.1(2) . . ?
C28 C26 C25 120.7(4) . . ?
C28 C26 H26 119.6 . . ?
C25 C26 Ru1 72.7(2) . . ?
C25 C26 H26 119.6 . . ?
Ru1 C27 H27 129.4 . . ?
C29 C27 Ru1 69.8(2) . . ?
C29 C27 C25 120.2(4) . . ?
C29 C27 H27 119.9 . . ?
C25 C27 Ru1 73.3(2) . . ?
C25 C27 H27 119.9 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C12 P1 116.6(3) . . ?
C13 C12 P1 105.1(4) . . ?
C13 C12 C14 108.4(4) . . ?
C13 C12 C15 110.5(5) . . ?
C15 C12 P1 110.0(3) . . ?
C15 C12 C14 106.3(5) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 N2 C8 C19 4.4(4) . . . . ?
Ru1 N2 C8 C7 -175.3(3) . . . . ?
Ru1 N2 C9 N1 -4.7(4) . . . . ?
Ru1 N2 C9 C5 174.2(2) . . . . ?
Ru1 N3 C19 C8 -2.1(4) . . . . ?
Ru1 N3 C19 C20 176.0(3) . . . . ?
Ru1 N3 C23 C22 -176.3(3) . . . . ?
Ru1 C28 C30 C29 53.3(3) . . . . ?
Ru1 C28 C30 C31 -125.5(3) . . . . ?
Ru1 C28 C26 C25 -54.4(3) . . . . ?
Ru1 C30 C29 C27 55.7(3) . . . . ?
Ru1 C30 C31 C32 -54.6(5) . . . . ?
Ru1 C30 C31 C33 -178.6(3) . . . . ?
Ru1 C29 C27 C25 55.3(3) . . . . ?
Ru1 C25 C26 C28 53.1(3) . . . . ?
Ru1 C25 C27 C29 -53.7(3) . . . . ?
N2 C8 C19 N3 -1.6(5) . . . . ?
N2 C8 C19 C20 -179.6(3) . . . . ?
N2 C8 C7 C6 0.3(6) . . . . ?
N1 C2 C10 P1 -64.0(4) . . . . ?
N1 C2 C3 C4 2.1(6) . . . . ?
N3 C19 C20 C21 0.4(5) . . . . ?
C2 N1 C9 N2 178.3(3) . . . . ?
C2 N1 C9 C5 -0.6(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C28 C30 C29 Ru1 -53.8(3) . . . . ?
C28 C30 C29 C27 1.9(5) . . . . ?
C28 C30 C31 C32 37.1(6) . . . . ?
C28 C30 C31 C33 -86.9(5) . . . . ?
C8 N2 C9 N1 -179.2(3) . . . . ?
C8 N2 C9 C5 -0.3(5) . . . . ?
C8 C19 C20 C21 178.4(3) . . . . ?
C8 C7 C6 C5 0.1(6) . . . . ?
C30 C28 C26 Ru1 55.1(3) . . . . ?
C30 C28 C26 C25 0.8(6) . . . . ?
C30 C29 C27 Ru1 -55.6(3) . . . . ?
C30 C29 C27 C25 -0.3(6) . . . . ?
C19 N3 C23 C22 -0.4(6) . . . . ?
C19 C8 C7 C6 -179.3(3) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C29 C30 C31 C32 -141.7(4) . . . . ?
C29 C30 C31 C33 94.3(4) . . . . ?
C10 P1 C11 C18 -66.0(3) . . . . ?
C10 P1 C11 C17 -179.0(3) . . . . ?
C10 P1 C11 C16 55.4(4) . . . . ?
C10 P1 C12 C14 -33.5(4) . . . . ?
C10 P1 C12 C13 86.5(4) . . . . ?
C10 P1 C12 C15 -154.5(4) . . . . ?
C10 C2 C3 C4 -178.9(3) . . . . ?
C3 C2 C10 P1 117.0(3) . . . . ?
C9 N2 C8 C19 179.4(3) . . . . ?
C9 N2 C8 C7 -0.2(5) . . . . ?
C9 N1 C2 C10 179.6(3) . . . . ?
C9 N1 C2 C3 -1.4(5) . . . . ?
C9 C5 C4 C3 -1.0(5) . . . . ?
C9 C5 C6 C7 -0.7(6) . . . . ?
C4 C5 C9 N2 -177.0(3) . . . . ?
C4 C5 C9 N1 1.8(5) . . . . ?
C4 C5 C6 C7 177.0(4) . . . . ?
C23 N3 C19 C8 -178.3(3) . . . . ?
C23 N3 C19 C20 -0.2(5) . . . . ?
C23 C22 C21 C20 -0.5(6) . . . . ?
C31 C30 C29 Ru1 125.0(3) . . . . ?
C31 C30 C29 C27 -179.3(3) . . . . ?
C21 C22 C23 N3 0.8(6) . . . . ?
C7 C8 C19 N3 178.1(3) . . . . ?
C7 C8 C19 C20 0.1(5) . . . . ?
C11 P1 C10 C2 171.5(3) . . . . ?
C11 P1 C12 C14 71.5(4) . . . . ?
C11 P1 C12 C13 -168.4(3) . . . . ?
C11 P1 C12 C15 -49.5(5) . . . . ?
C6 C5 C9 N2 0.8(5) . . . . ?
C6 C5 C9 N1 179.6(3) . . . . ?
C6 C5 C4 C3 -178.8(4) . . . . ?
C26 C28 C30 Ru1 -55.4(3) . . . . ?
C26 C28 C30 C29 -2.1(5) . . . . ?
C26 C28 C30 C31 179.1(3) . . . . ?
C26 C25 C27 Ru1 52.5(3) . . . . ?
C26 C25 C27 C29 -1.2(6) . . . . ?
C27 C25 C26 Ru1 -52.2(3) . . . . ?
C27 C25 C26 C28 0.9(6) . . . . ?
C12 P1 C10 C2 -75.8(3) . . . . ?
C12 P1 C11 C18 -172.8(3) . . . . ?
C12 P1 C11 C17 74.2(3) . . . . ?
C12 P1 C11 C16 -51.4(4) . . . . ?
C24 C25 C26 Ru1 125.1(4) . . . . ?
C24 C25 C26 C28 178.2(4) . . . . ?
C24 C25 C27 Ru1 -124.8(4) . . . . ?
C24 C25 C27 C29 -178.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 -0.390 194.6 43.6 ?
2 0.000 0.750 -0.522 194.6 43.6 ?
3 0.250 0.000 -0.121 179.5 11.0 ?
4 0.250 0.500 -0.380 179.5 11.0 ?
5 0.500 0.250 -0.820 194.6 43.6 ?
6 0.500 0.750 -0.328 194.6 43.6 ?
7 0.750 0.000 -0.880 179.5 11.0 ?
8 0.750 0.500 -0.621 179.5 11.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.851
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_jw208_auto
_database_code_depnum_ccdc_archive 'CCDC 2386871'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H28 Cl2 Cu2 N3 P, C H2 Cl2'
_chemical_formula_sum            'C23 H30 Cl4 Cu2 N3 P'
_chemical_formula_weight         648.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H28N3PCu2Cl2
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'
Cu Cu -1.9646 0.5888 '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'

_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                   9.7176(3)
_cell_length_b                   13.0045(5)
_cell_length_c                   13.0393(4)
_cell_angle_alpha                64.567(3)
_cell_angle_beta                 68.136(3)
_cell_angle_gamma                75.453(3)
_cell_volume                     1372.87(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6575
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.2040
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.454
_diffrn_reflns_theta_min         3.786
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -52.00   0.50   12.00    --  -46.45 113.00 -86.00   52
  2  ω     30.00  80.00   0.50   12.00    --   46.45-113.00-178.00  100
  3  ω    105.00 139.00   0.50   35.33    --  106.49 113.00 -86.00   68
  4  ω     60.00 108.00   0.50   35.33    --  106.49-113.00-178.00   96
  5  ω    -70.00 -14.00   0.50   12.00    --  -46.45  77.00 -90.00  112
  6  ω   -119.00 -24.00   0.50   12.00    --  -46.45 -77.00-180.00  190
  7  ω    -10.00  16.00   0.50   12.00    --  -46.45  77.00 -90.00   52
  8  ω     -4.00  23.00   0.50   12.00    --  -46.45  19.00-150.00   54
  9  ω    -22.00  48.00   0.50   12.00    --   46.45 -57.00  30.00  140
 10  ω     38.00  96.00   0.50   12.00    --   46.45  38.00 150.00  116
 11  ω    -25.00  17.00   0.50   12.00    --   46.45 -57.00 -30.00   84
 12  ω     28.00  62.00   0.50   12.00    --   46.45 -57.00 -30.00   68
 13  ω     71.00 108.00   0.50   35.33    --  106.49-125.00  60.00   74
 14  ω     31.00  56.00   0.50   35.33    --  106.49 -30.00 120.00   50
 15  ω     38.00  73.00   0.50   35.33    --  106.49 -45.00-150.00   70
 16  ω     41.00  67.00   0.50   35.33    --  106.49-125.00  60.00   52
 17  ω    100.00 128.00   0.50   35.33    --  106.49 125.00-150.00   56
 18  ω     54.00  92.00   0.50   35.33    --  106.49 -61.00 -60.00   76
 19  ω     42.00  71.00   0.50   35.33    --  106.49 -45.00  60.00   58
 20  ω     33.00  59.00   0.50   35.33    --  106.49 -30.00 -90.00   52
 21  ω     33.00  59.00   0.50   35.33    --  106.49 -30.00-120.00   52
 22  ω     64.00 106.00   0.50   35.33    --  106.49 -95.00 -90.00   84
 23  ω     32.00  58.00   0.50   35.33    --  106.49 -30.00-150.00   52
 24  ω     31.00  56.00   0.50   35.33    --  106.49 -30.00  60.00   50
 25  ω     42.00 104.00   0.50   35.33    --  106.49 -95.00-180.00  124
 26  ω     36.00  72.00   0.50   35.33    --  106.49 -45.00 -90.00   72
 27  ω     32.00  57.00   0.50   35.33    --  106.49 -30.00   0.00   50
 28  ω     66.00 105.00   0.50   35.33    --  106.49 -95.00 -60.00   78
 29  ω     31.00  57.00   0.50   35.33    --  106.49 -30.00  90.00   52
 30  ω    132.00 176.00   0.50   35.33    --  106.49  30.00   0.00   88
 31  ω     44.00  73.00   0.50   35.33    --  106.49 -45.00   0.00   58
 32  ω    104.00 130.00   0.50   35.33    --  106.49  30.00   0.00   52
 33  ω     32.00  58.00   0.50   35.33    --  106.49 -30.00 150.00   52
 34  ω     31.00  56.00   0.50   35.33    --  106.49 -30.00 -60.00   50
 35  ω     36.00  61.00   0.50   35.33    --  106.49 -45.00-120.00   50
 36  ω     38.00  65.00   0.50   35.33    --  106.49 -45.00-180.00   54
 37  ω     41.00  85.00   0.50   35.33    --  106.49 -95.00  90.00   88
 38  ω     33.00  58.00   0.50   35.33    --  106.49 -30.00-180.00   50
 39  ω     31.00  59.00   0.50   35.33    --  106.49 -30.00  30.00   56
 40  ω     96.00 138.00   0.50   35.33    --  106.49 125.00-120.00   84
 41  ω    142.00 171.00   0.50   35.33    --  106.49  30.00-150.00   58
 42  ω     65.00 106.00   0.50   35.33    --  106.49 -95.00  60.00   82
 43  ω     97.00 122.00   0.50   35.33    --  106.49  30.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0694262000
_diffrn_orient_matrix_UB_12      -0.0880258000
_diffrn_orient_matrix_UB_13      0.1243378000
_diffrn_orient_matrix_UB_21      0.0522467000
_diffrn_orient_matrix_UB_22      -0.0952600000
_diffrn_orient_matrix_UB_23      -0.0509438000
_diffrn_orient_matrix_UB_31      0.1482550000
_diffrn_orient_matrix_UB_32      -0.0243024000
_diffrn_orient_matrix_UB_33      0.0280324000
_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                4753
_reflns_number_total             5606
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.086
_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)+(0.0636P)²+0.9182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1241
_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 Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C23(H23), C22(H22), C3(H3), C21(H21), C20(H20)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_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
Cu1 Cu 0.35877(5) 0.32607(4) 0.76886(4) 0.03391(14) Uani 1 1 d . . . . .
Cu2 Cu 0.26255(5) 0.48498(5) 0.85994(5) 0.03979(15) Uani 1 1 d . . . . .
Cl1 Cl 0.28381(8) 0.27929(7) 0.97781(7) 0.03368(17) Uani 1 1 d . . . . .
Cl2 Cl 0.17495(8) 0.48677(7) 0.71990(7) 0.03577(18) Uani 1 1 d . . . . .
P1 P 0.48205(9) 0.21217(7) 0.67135(7) 0.03024(18) Uani 1 1 d . . . . .
Cl4 Cl -0.04073(12) -0.18796(10) 0.58885(10) 0.0600(3) Uani 1 1 d . . . . .
Cl3 Cl 0.08241(15) -0.10964(12) 0.71156(13) 0.0727(3) Uani 1 1 d . . . . .
N2 N 0.4826(3) 0.5164(2) 0.8069(2) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.5719(3) 0.4021(2) 0.6973(2) 0.0314(5) Uani 1 1 d . . . . .
N3 N 0.2337(3) 0.6017(2) 0.9311(3) 0.0327(6) Uani 1 1 d . . . . .
C9 C 0.6028(3) 0.4668(3) 0.7437(3) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.5022(3) 0.5837(3) 0.8529(3) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.7501(3) 0.4826(3) 0.7255(3) 0.0313(6) Uani 1 1 d . . . . .
C19 C 0.3621(3) 0.6367(3) 0.9185(3) 0.0314(6) Uani 1 1 d . . . . .
C2 C 0.6838(3) 0.3582(3) 0.6266(3) 0.0332(7) Uani 1 1 d . . . . .
C6 C 0.7678(3) 0.5506(3) 0.7786(3) 0.0330(6) Uani 1 1 d . . . . .
H6 H 0.865082 0.560865 0.771029 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6459(4) 0.6018(3) 0.8410(3) 0.0328(6) Uani 1 1 d . . . . .
H7 H 0.657266 0.648842 0.875784 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8676(4) 0.4308(3) 0.6532(3) 0.0355(7) Uani 1 1 d . . . . .
H4 H 0.968378 0.437415 0.640397 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1053(4) 0.6459(3) 0.9888(3) 0.0355(7) Uani 1 1 d . . . . .
H23 H 0.015720 0.621150 0.998401 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6450(4) 0.2931(3) 0.5710(3) 0.0369(7) Uani 1 1 d . . . . .
H10A H 0.732220 0.239064 0.550017 0.044 Uiso 1 1 calc R U . . .
H10B H 0.623131 0.347741 0.496392 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0948(4) 0.7259(3) 1.0357(3) 0.0406(8) Uani 1 1 d . . . . .
H22 H 0.000548 0.756198 1.075367 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8352(4) 0.3715(3) 0.6022(3) 0.0383(7) Uani 1 1 d . . . . .
H3 H 0.913061 0.339308 0.550687 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5673(4) 0.0708(3) 0.7581(3) 0.0393(7) Uani 1 1 d . . . . .
C21 C 0.2248(4) 0.7604(3) 1.0233(3) 0.0397(7) Uani 1 1 d . . . . .
H21 H 0.221616 0.815094 1.054639 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3606(4) 0.7146(3) 0.9646(3) 0.0371(7) Uani 1 1 d . . . . .
H20 H 0.451355 0.736667 0.956314 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4043(4) 0.1993(3) 0.5659(3) 0.0393(7) Uani 1 1 d . . . . .
C13 C 0.6714(5) 0.0975(4) 0.8065(4) 0.0490(9) Uani 1 1 d . . . . .
H13A H 0.756025 0.133594 0.740110 0.073 Uiso 1 1 calc R U . . .
H13B H 0.708198 0.026219 0.861978 0.073 Uiso 1 1 calc R U . . .
H13C H 0.616144 0.149692 0.848182 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4422(5) 0.0084(3) 0.8658(4) 0.0482(9) Uani 1 1 d . . . . .
H15A H 0.382175 0.060113 0.906969 0.072 Uiso 1 1 calc R U . . .
H15B H 0.485816 -0.059080 0.920596 0.072 Uiso 1 1 calc R U . . .
H15C H 0.378627 -0.015697 0.838648 0.072 Uiso 1 1 calc R U . . .
C17 C 0.2999(5) 0.1046(4) 0.6329(4) 0.0491(9) Uani 1 1 d . . . . .
H17A H 0.358252 0.029940 0.657984 0.074 Uiso 1 1 calc R U . . .
H17B H 0.248289 0.106119 0.580329 0.074 Uiso 1 1 calc R U . . .
H17C H 0.226294 0.117243 0.703178 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3087(5) 0.3128(4) 0.5249(4) 0.0529(10) Uani 1 1 d . . . . .
H18A H 0.230582 0.323911 0.594256 0.079 Uiso 1 1 calc R U . . .
H18B H 0.262560 0.311547 0.470246 0.079 Uiso 1 1 calc R U . . .
H18C H 0.371450 0.375731 0.483957 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6572(5) -0.0062(4) 0.6886(4) 0.0538(10) Uani 1 1 d . . . . .
H14A H 0.590606 -0.028671 0.662786 0.081 Uiso 1 1 calc R U . . .
H14B H 0.704069 -0.074770 0.739865 0.081 Uiso 1 1 calc R U . . .
H14C H 0.734504 0.035628 0.618733 0.081 Uiso 1 1 calc R U . . .
C24 C 0.0090(5) -0.2227(4) 0.7185(4) 0.0521(9) Uani 1 1 d . . . . .
H24A H -0.080249 -0.242003 0.789234 0.062 Uiso 1 1 calc R U . . .
H24B H 0.083761 -0.291023 0.727906 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5222(5) 0.1807(4) 0.4557(4) 0.0553(10) Uani 1 1 d . . . . .
H16A H 0.581691 0.245667 0.409715 0.083 Uiso 1 1 calc R U . . .
H16B H 0.472316 0.174514 0.405911 0.083 Uiso 1 1 calc R U . . .
H16C H 0.587521 0.110014 0.481231 0.083 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
Cu1 Cu2 2.6202(7) . ?
Cu1 Cl1 2.3759(9) . ?
Cu1 Cl2 2.4070(9) . ?
Cu1 P1 2.1994(9) . ?
Cu1 N1 2.221(3) . ?
Cu2 Cl1 2.4469(10) . ?
Cu2 Cl2 2.2740(9) . ?
Cu2 N2 2.077(2) . ?
Cu2 N3 2.011(3) . ?
P1 C10 1.855(3) . ?
P1 C11 1.869(4) . ?
P1 C12 1.878(3) . ?
Cl4 C24 1.772(5) . ?
Cl3 C24 1.745(4) . ?
N2 C9 1.349(4) . ?
N2 C8 1.334(4) . ?
N1 C9 1.365(4) . ?
N1 C2 1.323(4) . ?
N3 C19 1.364(4) . ?
N3 C23 1.328(4) . ?
C9 C5 1.414(4) . ?
C8 C19 1.492(4) . ?
C8 C7 1.415(4) . ?
C5 C6 1.409(5) . ?
C5 C4 1.415(5) . ?
C19 C20 1.377(5) . ?
C2 C10 1.509(4) . ?
C2 C3 1.424(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(5) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.362(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C21 1.375(5) . ?
C3 H3 0.9500 . ?
C11 C13 1.544(5) . ?
C11 C15 1.534(6) . ?
C11 C14 1.528(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C12 C17 1.534(5) . ?
C12 C18 1.527(5) . ?
C12 C16 1.539(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Cl1 Cu1 Cu2 58.41(2) . . ?
Cl1 Cu1 Cl2 98.51(3) . . ?
Cl2 Cu1 Cu2 53.58(2) . . ?
P1 Cu1 Cu2 167.80(3) . . ?
P1 Cu1 Cl1 127.60(4) . . ?
P1 Cu1 Cl2 128.63(4) . . ?
P1 Cu1 N1 85.46(7) . . ?
N1 Cu1 Cu2 82.51(7) . . ?
N1 Cu1 Cl1 105.33(8) . . ?
N1 Cu1 Cl2 104.88(8) . . ?
Cl1 Cu2 Cu1 55.80(2) . . ?
Cl2 Cu2 Cu1 58.41(2) . . ?
Cl2 Cu2 Cl1 100.21(3) . . ?
N2 Cu2 Cu1 88.11(8) . . ?
N2 Cu2 Cl1 100.15(8) . . ?
N2 Cu2 Cl2 117.57(8) . . ?
N3 Cu2 Cu1 167.72(8) . . ?
N3 Cu2 Cl1 121.57(9) . . ?
N3 Cu2 Cl2 131.51(8) . . ?
N3 Cu2 N2 80.51(11) . . ?
Cu1 Cl1 Cu2 65.80(3) . . ?
Cu2 Cl2 Cu1 68.01(3) . . ?
C10 P1 Cu1 99.22(11) . . ?
C10 P1 C11 103.49(17) . . ?
C10 P1 C12 103.44(16) . . ?
C11 P1 Cu1 116.17(12) . . ?
C11 P1 C12 111.70(16) . . ?
C12 P1 Cu1 119.48(12) . . ?
C9 N2 Cu2 126.5(2) . . ?
C8 N2 Cu2 113.7(2) . . ?
C8 N2 C9 119.4(3) . . ?
C9 N1 Cu1 123.7(2) . . ?
C2 N1 Cu1 115.6(2) . . ?
C2 N1 C9 118.5(3) . . ?
C19 N3 Cu2 114.9(2) . . ?
C23 N3 Cu2 127.2(2) . . ?
C23 N3 C19 117.9(3) . . ?
N2 C9 N1 115.3(3) . . ?
N2 C9 C5 122.1(3) . . ?
N1 C9 C5 122.6(3) . . ?
N2 C8 C19 115.1(3) . . ?
N2 C8 C7 121.9(3) . . ?
C7 C8 C19 122.9(3) . . ?
C9 C5 C4 117.3(3) . . ?
C6 C5 C9 117.4(3) . . ?
C6 C5 C4 125.3(3) . . ?
N3 C19 C8 115.2(3) . . ?
N3 C19 C20 121.6(3) . . ?
C20 C19 C8 123.1(3) . . ?
N1 C2 C10 117.2(3) . . ?
N1 C2 C3 122.3(3) . . ?
C3 C2 C10 120.5(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
N3 C23 H23 118.2 . . ?
N3 C23 C22 123.7(3) . . ?
C22 C23 H23 118.2 . . ?
P1 C10 H10A 109.1 . . ?
P1 C10 H10B 109.1 . . ?
C2 C10 P1 112.5(2) . . ?
C2 C10 H10A 109.1 . . ?
C2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C23 C22 H22 120.9 . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 H22 120.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C13 C11 P1 106.3(2) . . ?
C15 C11 P1 107.9(3) . . ?
C15 C11 C13 107.3(3) . . ?
C14 C11 P1 115.8(3) . . ?
C14 C11 C13 108.7(3) . . ?
C14 C11 C15 110.4(3) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C17 C12 P1 110.0(3) . . ?
C17 C12 C16 110.5(3) . . ?
C18 C12 P1 105.0(2) . . ?
C18 C12 C17 107.2(3) . . ?
C18 C12 C16 108.8(3) . . ?
C16 C12 P1 114.8(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl4 C24 H24A 109.3 . . ?
Cl4 C24 H24B 109.3 . . ?
Cl3 C24 Cl4 111.7(3) . . ?
Cl3 C24 H24A 109.3 . . ?
Cl3 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Cu1 P1 C10 C2 31.0(3) . . . . ?
Cu1 P1 C11 C13 -57.2(3) . . . . ?
Cu1 P1 C11 C15 57.7(3) . . . . ?
Cu1 P1 C11 C14 -178.0(3) . . . . ?
Cu1 P1 C12 C17 -88.4(3) . . . . ?
Cu1 P1 C12 C18 26.7(3) . . . . ?
Cu1 P1 C12 C16 146.2(3) . . . . ?
Cu1 N1 C9 N2 -22.6(4) . . . . ?
Cu1 N1 C9 C5 158.5(2) . . . . ?
Cu1 N1 C2 C10 19.5(4) . . . . ?
Cu1 N1 C2 C3 -160.9(3) . . . . ?
Cu2 N2 C9 N1 9.7(4) . . . . ?
Cu2 N2 C9 C5 -171.4(2) . . . . ?
Cu2 N2 C8 C19 -8.4(4) . . . . ?
Cu2 N2 C8 C7 171.0(2) . . . . ?
Cu2 N3 C19 C8 0.7(4) . . . . ?
Cu2 N3 C19 C20 -178.7(3) . . . . ?
Cu2 N3 C23 C22 179.8(3) . . . . ?
N2 C9 C5 C6 1.6(5) . . . . ?
N2 C9 C5 C4 -177.1(3) . . . . ?
N2 C8 C19 N3 5.3(4) . . . . ?
N2 C8 C19 C20 -175.4(3) . . . . ?
N2 C8 C7 C6 1.3(5) . . . . ?
N1 C9 C5 C6 -179.6(3) . . . . ?
N1 C9 C5 C4 1.7(5) . . . . ?
N1 C2 C10 P1 -35.2(4) . . . . ?
N1 C2 C3 C4 0.3(5) . . . . ?
N3 C19 C20 C21 -1.3(5) . . . . ?
N3 C23 C22 C21 -0.9(6) . . . . ?
C9 N2 C8 C19 178.5(3) . . . . ?
C9 N2 C8 C7 -2.2(5) . . . . ?
C9 N1 C2 C10 -176.5(3) . . . . ?
C9 N1 C2 C3 3.1(5) . . . . ?
C9 C5 C6 C7 -2.4(5) . . . . ?
C9 C5 C4 C3 1.8(5) . . . . ?
C8 N2 C9 N1 -178.2(3) . . . . ?
C8 N2 C9 C5 0.7(5) . . . . ?
C8 C19 C20 C21 179.3(3) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C5 C4 C3 C2 -2.8(5) . . . . ?
C19 N3 C23 C22 0.6(5) . . . . ?
C19 C8 C7 C6 -179.5(3) . . . . ?
C2 N1 C9 N2 174.8(3) . . . . ?
C2 N1 C9 C5 -4.1(5) . . . . ?
C6 C5 C4 C3 -176.8(3) . . . . ?
C7 C8 C19 N3 -174.0(3) . . . . ?
C7 C8 C19 C20 5.3(5) . . . . ?
C4 C5 C6 C7 176.1(3) . . . . ?
C23 N3 C19 C8 180.0(3) . . . . ?
C23 N3 C19 C20 0.6(5) . . . . ?
C23 C22 C21 C20 0.2(6) . . . . ?
C10 P1 C11 C13 50.4(3) . . . . ?
C10 P1 C11 C15 165.3(2) . . . . ?
C10 P1 C11 C14 -70.5(3) . . . . ?
C10 P1 C12 C17 162.7(3) . . . . ?
C10 P1 C12 C18 -82.2(3) . . . . ?
C10 P1 C12 C16 37.3(3) . . . . ?
C10 C2 C3 C4 179.9(3) . . . . ?
C22 C21 C20 C19 0.9(6) . . . . ?
C3 C2 C10 P1 145.3(3) . . . . ?
C11 P1 C10 C2 -88.9(3) . . . . ?
C11 P1 C12 C17 52.0(3) . . . . ?
C11 P1 C12 C18 167.1(3) . . . . ?
C11 P1 C12 C16 -73.4(3) . . . . ?
C12 P1 C10 C2 154.5(3) . . . . ?
C12 P1 C11 C13 161.0(3) . . . . ?
C12 P1 C11 C15 -84.1(3) . . . . ?
C12 P1 C11 C14 40.2(4) . . . . ?

_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 2.116
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# 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_jw092
_database_code_depnum_ccdc_archive 'CCDC 2386873'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 Cl3 Cu N3 P Ru, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H48 Cl3 Cu N5 P Ru'
_chemical_formula_weight         852.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H46N10Cu1Ru1P1Cl3
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'
Cu Cu -1.9646 0.5888 '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      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                   11.0189(2)
_cell_length_b                   12.5547(2)
_cell_length_c                   14.1481(3)
_cell_angle_alpha                87.736(2)
_cell_angle_beta                 83.713(2)
_cell_angle_gamma                77.647(2)
_cell_volume                     1900.16(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14286
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6740
_cell_measurement_theta_min      4.7420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.766
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -49.00   1.00    1.00    --  -36.95 -38.00   0.00   26
  2  ω    -97.00 -71.00   1.00    1.00    --  -36.95-153.00  51.00   26
  3  ω     51.00 104.00   1.00    1.00    --   36.95  57.00 -90.00   53
  4  ω     56.00  82.00   1.00    1.00    --   36.95  57.00 -30.00   26
  5  ω     34.00  88.00   1.00    1.00    --   36.95-121.00-149.00   54
  6  ω     43.00  73.00   1.00    1.00    --   36.95 -99.00 150.00   30
  7  ω      7.00  38.00   1.00    1.00    --   36.95 -99.00 150.00   31
  8  ω     26.00  51.00   1.00    1.00    --   36.95 -57.00  30.00   25
  9  ω    -20.00   6.00   1.00    1.00    --   36.95 -77.00 120.00   26
 10  ω     56.00 105.00   1.00    1.00    --   36.95  38.00 -30.00   49
 11  ω    -32.00  56.00   1.00    1.00    --   36.95 -38.00   0.00   88
 12  ω    -29.00  14.00   1.00    1.00    --   36.95 -57.00-120.00   43
 13  ω      8.00  35.00   1.00    1.00    --   36.95 -77.00 120.00   27
 14  ω    -19.00  63.00   1.00    1.00    --   36.95 -77.00-120.00   82
 15  ω      9.00  76.00   1.00    1.00    --   36.95 -99.00   0.00   67
 16  ω     48.00 107.00   1.00    1.00    --   36.95  19.00-150.00   59
 17  ω     98.00 126.00   1.00    1.00    --  111.00 -38.00 -90.00   28
 18  ω    135.00 176.00   1.00    1.00    --  111.00  12.00  60.00   41
 19  ω     50.00  79.00   1.00    1.00    --  111.00 -38.00 -90.00   29
 20  ω    107.00 137.00   1.00    1.00    --  111.00  64.00  60.00   30
 21  ω     42.00  77.00   1.00    1.00    --  111.00-111.00  30.00   35
 22  ω     83.00 109.00   1.00    1.00    --  111.00-111.00-120.00   26
 23  ω    147.00 172.00   1.00    1.00    --  111.00  12.00-180.00   25
 24  ω     84.00 109.00   1.00    1.00    --  111.00-111.00  30.00   25
 25  ω    145.00 177.00   1.00    1.00    --  111.00  64.00  60.00   32
 26  ω     66.00 115.00   1.00    1.00    --  111.00  12.00  60.00   49
 27  ω     68.00  94.00   1.00    1.00    --  111.00 -92.00   0.00   26
 28  ω     82.00 107.00   1.00    1.00    --  111.00-111.00 120.00   25
 29  ω     72.00  98.00   1.00    1.00    --  111.00-111.00 -30.00   26
 30  ω     58.00 101.00   1.00    1.00    --  111.00 -64.00  60.00   43
 31  ω     89.00 115.00   1.00    1.00    --  111.00 -64.00  90.00   26
 32  ω     43.00 106.00   1.00    1.00    --  111.00 -92.00  90.00   63
 33  ω     43.00  69.00   1.00    1.00    --  111.00 -77.00-150.00   26
 34  ω     62.00 105.00   1.00    1.00    --  111.00 -92.00-120.00   43
 35  ω    125.00 167.00   1.00    1.00    --  111.00  77.00 -90.00   42
 36  ω    103.00 128.00   1.00    1.00    --  111.00 -50.00  60.00   25
 37  ω    128.00 177.00   1.00    1.00    --  111.00  77.00-180.00   49
 38  ω    116.00 142.00   1.00    1.00    --  111.00  12.00-180.00   26
 39  ω     47.00  83.00   1.00    1.00    --  111.00 -50.00  60.00   36
 40  ω     43.00 104.00   1.00    1.00    --  111.00 -92.00-150.00   61
 41  ω    116.00 142.00   1.00    1.00    --  111.00 178.00 150.00   26
 42  ω     85.00 111.00   1.00    1.00    --  111.00 178.00 150.00   26
 43  ω    101.00 162.00   1.00    1.00    --  111.00  25.00 120.00   61
 44  ω     67.00  92.00   1.00    1.00    --  111.00-121.00-149.00   25
 45  ω     92.00 137.00   1.00    1.00    --  111.00 -77.00-150.00   45
 46  ω     54.00 125.00   1.00    1.00    --  111.00 -38.00 150.00   71
 47  ω     72.00  97.00   1.00    1.00    --  111.00 -92.00-180.00   25
 48  ω     80.00 109.00   1.00    1.00    --  111.00-111.00   0.00   29
 49  ω    131.00 177.00   1.00    1.00    --  111.00 111.00-180.00   46
 50  ω    121.00 146.00   1.00    1.00    --  111.00 178.00 -60.00   25
 51  ω     80.00 130.00   1.00    1.00    --  111.00 -25.00  90.00   50
 52  ω     49.00  74.00   1.00    1.00    --  111.00 -25.00  90.00   25
 53  ω     48.00  73.00   1.00    1.00    --  111.00 -64.00   0.00   25
 54  ω    114.00 139.00   1.00    1.00    --  111.00  77.00-120.00   25
 55  ω     83.00 109.00   1.00    1.00    --  111.00-111.00  90.00   26
 56  ω     45.00 107.00   1.00    1.00    --  111.00-111.00-180.00   62
 57  ω    108.00 134.00   1.00    1.00    --  111.00  77.00-150.00   26
 58  ω    152.00 177.00   1.00    1.00    --  111.00  77.00 -60.00   25
 59  ω     71.00 122.00   1.00    1.00    --  111.00 -50.00   0.00   51
 60  ω     93.00 166.00   1.00    1.00    --  111.00  38.00 -30.00   73
 61  ω     60.00 106.00   1.00    1.00    --  111.00 -50.00-150.00   46
 62  ω     91.00 150.00   1.00    1.00    --  111.00  25.00 -60.00   59
 63  ω     86.00 137.00   1.00    1.00    --  111.00 -80.00 -96.08   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1117582000
_diffrn_orient_matrix_UB_12      0.0835181000
_diffrn_orient_matrix_UB_13      -0.0332907000
_diffrn_orient_matrix_UB_21      0.0594077000
_diffrn_orient_matrix_UB_22      -0.0140472000
_diffrn_orient_matrix_UB_23      -0.1037117000
_diffrn_orient_matrix_UB_31      -0.0684644000
_diffrn_orient_matrix_UB_32      -0.0927956000
_diffrn_orient_matrix_UB_33      -0.0118074000
_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                7418
_reflns_number_total             7655
_reflns_odcompleteness_completeness 98.48
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+1.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0698
_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:
 C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C29(H29), C7(H7), C27(H27), C20(H20), C23(H23), C3(H3),
 C26(H26), C28(H28), C22(H22), C21(H21)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C33(H33A,
 H33B,H33C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_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 0.63490(2) 0.14494(2) 0.21022(2) 0.01645(5) Uani 1 1 d . . . . .
Cu1 Cu 0.09418(3) 0.71311(3) 0.22813(2) 0.02315(8) Uani 1 1 d . . . . .
P1 P 0.22438(5) 0.61195(4) 0.32053(4) 0.01784(11) Uani 1 1 d . . . . .
Cl1 Cl 0.50978(5) 0.01087(4) 0.24547(4) 0.02568(11) Uani 1 1 d . . . . .
Cl2 Cl -0.01738(6) 0.67931(5) 0.11363(4) 0.03255(13) Uani 1 1 d . . . . .
Cl3 Cl 0.03909(6) 0.89705(5) 0.26097(5) 0.03398(13) Uani 1 1 d . . . . .
N3 N 0.71205(17) 0.05403(15) 0.09004(13) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.50474(16) 0.20391(14) 0.10897(12) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.37260(17) 0.33021(14) 0.21020(13) 0.0186(3) Uani 1 1 d . . . . .
C5 C 0.3074(2) 0.30059(17) 0.05615(15) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.2459(2) 0.45981(17) 0.32161(15) 0.0202(4) Uani 1 1 d . . . . .
H10A H 0.317721 0.428858 0.357748 0.024 Uiso 1 1 calc R U . . .
H10B H 0.170878 0.440644 0.357293 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2674(2) 0.40412(17) 0.22717(15) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.1950(2) 0.37794(17) 0.07815(16) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.134027 0.393599 0.034169 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3365(2) 0.24536(18) -0.03056(16) 0.0222(4) Uani 1 1 d . . . . .
H6 H 0.279594 0.258531 -0.077602 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6338(2) 0.30604(17) 0.26069(15) 0.0199(4) Uani 1 1 d . . . . .
H29 H 0.584559 0.373808 0.242233 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5306(2) 0.15384(17) 0.02481(15) 0.0185(4) Uani 1 1 d . . . . .
C7 C 0.4481(2) 0.17226(18) -0.04637(15) 0.0211(4) Uani 1 1 d . . . . .
H7 H 0.469658 0.134410 -0.104677 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5859(2) 0.24657(18) 0.33809(15) 0.0214(4) Uani 1 1 d . . . . .
H27 H 0.506823 0.275573 0.371504 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6995(2) 0.02504(19) -0.07455(16) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.655905 0.041864 -0.129359 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8196(2) -0.02163(18) 0.08577(16) 0.0233(4) Uani 1 1 d . . . . .
H23 H 0.860419 -0.039479 0.141814 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1749(2) 0.42968(17) 0.16280(17) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.100134 0.482166 0.178596 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6506(2) 0.07488(17) 0.01128(15) 0.0194(4) Uani 1 1 d . . . . .
C9 C 0.39393(19) 0.27868(16) 0.12579(15) 0.0177(4) Uani 1 1 d . . . . .
C26 C 0.7725(2) 0.10308(18) 0.31435(16) 0.0227(4) Uani 1 1 d . . . . .
H26 H 0.819914 0.033854 0.331286 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8199(2) 0.16377(19) 0.23803(16) 0.0233(4) Uani 1 1 d . . . . .
H28 H 0.898772 0.134155 0.204672 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8722(2) -0.07408(19) 0.00225(17) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.948610 -0.126513 0.000960 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7528(2) 0.26789(19) 0.20977(16) 0.0231(4) Uani 1 1 d . . . . .
C21 C 0.8124(2) -0.0493(2) -0.07942(17) 0.0273(5) Uani 1 1 d . . . . .
H21 H 0.848301 -0.082913 -0.137872 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6558(2) 0.14400(18) 0.36555(15) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.1618(2) 0.63929(18) 0.44900(16) 0.0228(4) Uani 1 1 d . . . . .
C24 C 0.6033(3) 0.0778(2) 0.44378(17) 0.0295(5) Uani 1 1 d . . . . .
H24A H 0.511809 0.097026 0.448588 0.044 Uiso 1 1 calc R U . . .
H24B H 0.631732 0.092948 0.504111 0.044 Uiso 1 1 calc R U . . .
H24C H 0.631822 0.000065 0.429808 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4308(2) 0.5957(2) 0.19190(17) 0.0282(5) Uani 1 1 d . . . . .
H17A H 0.437699 0.516572 0.191185 0.042 Uiso 1 1 calc R U . . .
H17B H 0.512513 0.612637 0.171316 0.042 Uiso 1 1 calc R U . . .
H17C H 0.370309 0.631293 0.148576 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3867(2) 0.63728(18) 0.29332(16) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.4801(2) 0.5811(2) 0.36213(19) 0.0324(5) Uani 1 1 d . . . . .
H18A H 0.457651 0.615032 0.424610 0.049 Uiso 1 1 calc R U . . .
H18B H 0.564454 0.589049 0.337472 0.049 Uiso 1 1 calc R U . . .
H18C H 0.477926 0.503539 0.368224 0.049 Uiso 1 1 calc R U . . .
N4 N 0.3248(3) 0.2584(2) 0.5169(2) 0.0521(7) Uani 1 1 d . . . . .
C14 C 0.1753(3) 0.7527(2) 0.47683(18) 0.0319(5) Uani 1 1 d . . . . .
H14A H 0.263246 0.751471 0.483165 0.048 Uiso 1 1 calc R U . . .
H14B H 0.125282 0.772924 0.537575 0.048 Uiso 1 1 calc R U . . .
H14C H 0.145959 0.806101 0.427531 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2203(3) 0.5546(2) 0.52139(17) 0.0317(5) Uani 1 1 d . . . . .
H15A H 0.205349 0.482932 0.507499 0.048 Uiso 1 1 calc R U . . .
H15B H 0.182470 0.575778 0.585686 0.048 Uiso 1 1 calc R U . . .
H15C H 0.310427 0.551149 0.517170 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2929(3) 0.2449(2) 0.5946(2) 0.0368(6) Uani 1 1 d . . . . .
C36 C 1.1206(3) 0.1734(3) 0.3323(2) 0.0387(6) Uani 1 1 d . . . . .
C13 C 0.0216(2) 0.6407(2) 0.45214(18) 0.0300(5) Uani 1 1 d . . . . .
H13A H -0.018371 0.702542 0.414078 0.045 Uiso 1 1 calc R U . . .
H13B H -0.016496 0.647735 0.518116 0.045 Uiso 1 1 calc R U . . .
H13C H 0.010399 0.572573 0.426234 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3820(2) 0.7609(2) 0.29017(19) 0.0312(5) Uani 1 1 d . . . . .
H16A H 0.315114 0.797774 0.252590 0.047 Uiso 1 1 calc R U . . .
H16B H 0.462156 0.774636 0.260908 0.047 Uiso 1 1 calc R U . . .
H16C H 0.365733 0.788999 0.355010 0.047 Uiso 1 1 calc R U . . .
N5 N 1.0623(3) 0.2438(3) 0.2948(2) 0.0568(7) Uani 1 1 d . . . . .
C33 C 0.7205(3) 0.3629(3) 0.0500(2) 0.0422(7) Uani 1 1 d . . . . .
H33A H 0.708196 0.295851 0.022905 0.063 Uiso 1 1 calc R U . . .
H33B H 0.759503 0.405119 0.000352 0.063 Uiso 1 1 calc R U . . .
H33C H 0.639601 0.406400 0.075510 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8051(2) 0.3340(2) 0.12974(18) 0.0298(5) Uani 1 1 d . . . . .
H31 H 0.886423 0.289123 0.101906 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8319(3) 0.4365(2) 0.1710(2) 0.0410(6) Uani 1 1 d . . . . .
H32A H 0.753097 0.483529 0.196483 0.062 Uiso 1 1 calc R U . . .
H32B H 0.873599 0.476065 0.120824 0.062 Uiso 1 1 calc R U . . .
H32C H 0.886011 0.415614 0.222117 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2513(3) 0.2274(3) 0.6941(2) 0.0475(7) Uani 1 1 d . . . . .
H35A H 0.176398 0.196414 0.698422 0.071 Uiso 1 1 calc R U . . .
H35B H 0.231733 0.297184 0.727052 0.071 Uiso 1 1 calc R U . . .
H35C H 0.317593 0.176939 0.723742 0.071 Uiso 1 1 calc R U . . .
C37 C 1.1919(4) 0.0817(3) 0.3820(3) 0.0597(9) Uani 1 1 d . . . . .
H37A H 1.174947 0.013590 0.360304 0.090 Uiso 1 1 calc R U . . .
H37B H 1.167550 0.088527 0.450542 0.090 Uiso 1 1 calc R U . . .
H37C H 1.281198 0.080945 0.368598 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3997(5) . ?
Ru1 N3 2.0828(18) . ?
Ru1 N2 2.1376(17) . ?
Ru1 C29 2.168(2) . ?
Ru1 C27 2.206(2) . ?
Ru1 C26 2.198(2) . ?
Ru1 C28 2.180(2) . ?
Ru1 C30 2.220(2) . ?
Ru1 C25 2.234(2) . ?
Cu1 P1 2.2091(6) . ?
Cu1 Cl2 2.2426(6) . ?
Cu1 Cl3 2.3110(6) . ?
P1 C10 1.873(2) . ?
P1 C11 1.890(2) . ?
P1 C12 1.879(2) . ?
N3 C23 1.348(3) . ?
N3 C19 1.354(3) . ?
N2 C8 1.342(3) . ?
N2 C9 1.376(3) . ?
N1 C2 1.326(3) . ?
N1 C9 1.354(3) . ?
C5 C4 1.414(3) . ?
C5 C6 1.405(3) . ?
C5 C9 1.424(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C2 1.505(3) . ?
C2 C3 1.418(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.359(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(3) . ?
C29 H29 0.9500 . ?
C29 C27 1.419(3) . ?
C29 C30 1.421(3) . ?
C8 C7 1.409(3) . ?
C8 C19 1.472(3) . ?
C7 H7 0.9500 . ?
C27 H27 0.9500 . ?
C27 C25 1.416(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(3) . ?
C20 C21 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(3) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C28 1.415(3) . ?
C26 C25 1.408(3) . ?
C28 H28 0.9500 . ?
C28 C30 1.423(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(3) . ?
C30 C31 1.513(3) . ?
C21 H21 0.9500 . ?
C25 C24 1.498(3) . ?
C11 C14 1.533(3) . ?
C11 C15 1.536(3) . ?
C11 C13 1.536(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C12 1.538(3) . ?
C12 C18 1.536(3) . ?
C12 C16 1.541(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4 C34 1.134(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C34 C35 1.455(4) . ?
C36 N5 1.127(4) . ?
C36 C37 1.452(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.525(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.532(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N3 Ru1 Cl1 86.27(5) . . ?
N3 Ru1 N2 76.95(7) . . ?
N3 Ru1 C29 136.23(8) . . ?
N3 Ru1 C27 170.09(8) . . ?
N3 Ru1 C26 105.96(8) . . ?
N3 Ru1 C28 90.47(8) . . ?
N3 Ru1 C30 102.86(8) . . ?
N3 Ru1 C25 139.20(8) . . ?
N2 Ru1 Cl1 83.70(5) . . ?
N2 Ru1 C29 94.14(7) . . ?
N2 Ru1 C27 109.42(7) . . ?
N2 Ru1 C26 173.54(7) . . ?
N2 Ru1 C28 137.66(8) . . ?
N2 Ru1 C30 105.53(8) . . ?
N2 Ru1 C25 142.02(8) . . ?
C29 Ru1 Cl1 135.94(6) . . ?
C29 Ru1 C27 37.84(8) . . ?
C29 Ru1 C26 79.76(8) . . ?
C29 Ru1 C28 67.46(8) . . ?
C29 Ru1 C30 37.77(8) . . ?
C29 Ru1 C25 67.77(8) . . ?
C27 Ru1 Cl1 101.77(6) . . ?
C27 Ru1 C30 68.43(8) . . ?
C27 Ru1 C25 37.19(8) . . ?
C26 Ru1 Cl1 102.14(6) . . ?
C26 Ru1 C27 66.93(8) . . ?
C26 Ru1 C30 68.32(8) . . ?
C26 Ru1 C25 37.04(9) . . ?
C28 Ru1 Cl1 136.34(6) . . ?
C28 Ru1 C27 79.72(8) . . ?
C28 Ru1 C26 37.70(9) . . ?
C28 Ru1 C30 37.72(8) . . ?
C28 Ru1 C25 67.56(9) . . ?
C30 Ru1 Cl1 168.16(6) . . ?
C30 Ru1 C25 80.87(8) . . ?
C25 Ru1 Cl1 87.30(6) . . ?
P1 Cu1 Cl2 135.11(2) . . ?
P1 Cu1 Cl3 116.03(2) . . ?
Cl2 Cu1 Cl3 108.55(2) . . ?
C10 P1 Cu1 120.05(7) . . ?
C10 P1 C11 99.48(10) . . ?
C10 P1 C12 104.50(10) . . ?
C11 P1 Cu1 108.96(7) . . ?
C12 P1 Cu1 111.21(7) . . ?
C12 P1 C11 112.13(10) . . ?
C23 N3 Ru1 124.06(15) . . ?
C23 N3 C19 118.75(19) . . ?
C19 N3 Ru1 117.18(14) . . ?
C8 N2 Ru1 114.98(14) . . ?
C8 N2 C9 118.59(17) . . ?
C9 N2 Ru1 126.08(14) . . ?
C2 N1 C9 118.05(18) . . ?
C4 C5 C9 117.75(19) . . ?
C6 C5 C4 122.9(2) . . ?
C6 C5 C9 119.3(2) . . ?
P1 C10 H10A 107.9 . . ?
P1 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C2 C10 P1 117.58(15) . . ?
C2 C10 H10A 107.9 . . ?
C2 C10 H10B 107.9 . . ?
N1 C2 C10 116.93(19) . . ?
N1 C2 C3 123.5(2) . . ?
C3 C2 C10 119.58(19) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 H6 120.4 . . ?
Ru1 C29 H29 127.9 . . ?
C27 C29 Ru1 72.51(12) . . ?
C27 C29 H29 118.8 . . ?
C27 C29 C30 122.4(2) . . ?
C30 C29 Ru1 73.06(12) . . ?
C30 C29 H29 118.8 . . ?
N2 C8 C7 123.05(19) . . ?
N2 C8 C19 115.90(18) . . ?
C7 C8 C19 121.03(19) . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
Ru1 C27 H27 130.5 . . ?
C29 C27 Ru1 69.65(12) . . ?
C29 C27 H27 120.0 . . ?
C25 C27 Ru1 72.48(12) . . ?
C25 C27 C29 120.0(2) . . ?
C25 C27 H27 120.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
N3 C23 H23 119.0 . . ?
N3 C23 C22 122.0(2) . . ?
C22 C23 H23 119.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
N3 C19 C8 114.57(18) . . ?
N3 C19 C20 121.6(2) . . ?
C20 C19 C8 123.9(2) . . ?
N2 C9 C5 120.61(19) . . ?
N1 C9 N2 117.04(18) . . ?
N1 C9 C5 122.35(19) . . ?
Ru1 C26 H26 129.6 . . ?
C28 C26 Ru1 70.47(12) . . ?
C28 C26 H26 119.6 . . ?
C25 C26 Ru1 72.86(12) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C28 120.8(2) . . ?
Ru1 C28 H28 128.9 . . ?
C26 C28 Ru1 71.83(12) . . ?
C26 C28 H28 119.0 . . ?
C26 C28 C30 121.9(2) . . ?
C30 C28 Ru1 72.63(12) . . ?
C30 C28 H28 119.0 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.3(2) . . ?
C21 C22 H22 120.4 . . ?
C29 C30 Ru1 69.16(12) . . ?
C29 C30 C28 116.2(2) . . ?
C29 C30 C31 121.9(2) . . ?
C28 C30 Ru1 69.65(12) . . ?
C28 C30 C31 121.9(2) . . ?
C31 C30 Ru1 131.51(16) . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C27 C25 Ru1 70.33(12) . . ?
C27 C25 C24 120.5(2) . . ?
C26 C25 Ru1 70.10(12) . . ?
C26 C25 C27 118.6(2) . . ?
C26 C25 C24 120.8(2) . . ?
C24 C25 Ru1 128.53(15) . . ?
C14 C11 P1 110.39(16) . . ?
C14 C11 C15 109.0(2) . . ?
C14 C11 C13 107.8(2) . . ?
C15 C11 P1 115.38(16) . . ?
C13 C11 P1 104.51(15) . . ?
C13 C11 C15 109.5(2) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
C17 C12 P1 105.59(15) . . ?
C17 C12 C16 106.83(19) . . ?
C18 C12 P1 114.85(16) . . ?
C18 C12 C17 110.0(2) . . ?
C18 C12 C16 109.5(2) . . ?
C16 C12 P1 109.72(16) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C34 C35 179.6(3) . . ?
N5 C36 C37 178.0(4) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C30 C31 C33 113.3(2) . . ?
C30 C31 H31 107.7 . . ?
C30 C31 C32 108.9(2) . . ?
C33 C31 H31 107.7 . . ?
C33 C31 C32 111.2(2) . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N3 C23 C22 -174.94(17) . . . . ?
Ru1 N3 C19 C8 -4.9(2) . . . . ?
Ru1 N3 C19 C20 174.75(16) . . . . ?
Ru1 N2 C8 C7 172.09(16) . . . . ?
Ru1 N2 C8 C19 -6.3(2) . . . . ?
Ru1 N2 C9 N1 9.1(3) . . . . ?
Ru1 N2 C9 C5 -171.58(14) . . . . ?
Ru1 C29 C27 C25 54.19(18) . . . . ?
Ru1 C29 C30 C28 -52.97(17) . . . . ?
Ru1 C29 C30 C31 126.7(2) . . . . ?
Ru1 C27 C25 C26 52.65(17) . . . . ?
Ru1 C27 C25 C24 -123.9(2) . . . . ?
Ru1 C26 C28 C30 54.93(19) . . . . ?
Ru1 C26 C25 C27 -52.76(17) . . . . ?
Ru1 C26 C25 C24 123.7(2) . . . . ?
Ru1 C28 C30 C29 52.73(17) . . . . ?
Ru1 C28 C30 C31 -127.0(2) . . . . ?
Ru1 C30 C31 C33 32.4(3) . . . . ?
Ru1 C30 C31 C32 156.68(19) . . . . ?
Cu1 P1 C10 C2 47.79(19) . . . . ?
Cu1 P1 C11 C14 -71.97(17) . . . . ?
Cu1 P1 C11 C15 163.97(15) . . . . ?
Cu1 P1 C11 C13 43.72(16) . . . . ?
Cu1 P1 C12 C17 -65.83(16) . . . . ?
Cu1 P1 C12 C18 172.82(15) . . . . ?
Cu1 P1 C12 C16 48.97(18) . . . . ?
P1 C10 C2 N1 121.14(18) . . . . ?
P1 C10 C2 C3 -60.8(2) . . . . ?
N3 C23 C22 C21 -0.7(4) . . . . ?
N2 C8 C7 C6 0.8(3) . . . . ?
N2 C8 C19 N3 7.4(3) . . . . ?
N2 C8 C19 C20 -172.2(2) . . . . ?
N1 C2 C3 C4 -1.4(3) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C10 P1 C11 C14 161.58(17) . . . . ?
C10 P1 C11 C15 37.52(19) . . . . ?
C10 P1 C11 C13 -82.74(16) . . . . ?
C10 P1 C12 C17 65.10(17) . . . . ?
C10 P1 C12 C18 -56.25(19) . . . . ?
C10 P1 C12 C16 179.90(16) . . . . ?
C10 C2 C3 C4 -179.3(2) . . . . ?
C2 N1 C9 N2 178.75(18) . . . . ?
C2 N1 C9 C5 -0.6(3) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C4 C5 C9 N2 179.68(19) . . . . ?
C4 C5 C9 N1 -1.0(3) . . . . ?
C6 C5 C4 C3 -178.6(2) . . . . ?
C6 C5 C9 N2 -0.3(3) . . . . ?
C6 C5 C9 N1 179.0(2) . . . . ?
C29 C27 C25 Ru1 -52.88(17) . . . . ?
C29 C27 C25 C26 -0.2(3) . . . . ?
C29 C27 C25 C24 -176.7(2) . . . . ?
C29 C30 C31 C33 -57.1(3) . . . . ?
C29 C30 C31 C32 67.2(3) . . . . ?
C8 N2 C9 N1 -177.94(18) . . . . ?
C8 N2 C9 C5 1.4(3) . . . . ?
C7 C8 C19 N3 -171.02(19) . . . . ?
C7 C8 C19 C20 9.3(3) . . . . ?
C27 C29 C30 Ru1 55.59(18) . . . . ?
C27 C29 C30 C28 2.6(3) . . . . ?
C27 C29 C30 C31 -177.7(2) . . . . ?
C23 N3 C19 C8 176.49(19) . . . . ?
C23 N3 C19 C20 -3.9(3) . . . . ?
C23 C22 C21 C20 -1.8(4) . . . . ?
C19 N3 C23 C22 3.6(3) . . . . ?
C19 C8 C7 C6 179.1(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C9 N2 C8 C7 -1.6(3) . . . . ?
C9 N2 C8 C19 179.95(18) . . . . ?
C9 N1 C2 C10 179.78(18) . . . . ?
C9 N1 C2 C3 1.8(3) . . . . ?
C9 C5 C4 C3 1.4(3) . . . . ?
C9 C5 C6 C7 -0.5(3) . . . . ?
C26 C28 C30 Ru1 -54.57(18) . . . . ?
C26 C28 C30 C29 -1.8(3) . . . . ?
C26 C28 C30 C31 178.4(2) . . . . ?
C28 C26 C25 Ru1 53.75(18) . . . . ?
C28 C26 C25 C27 1.0(3) . . . . ?
C28 C26 C25 C24 177.5(2) . . . . ?
C28 C30 C31 C33 122.6(3) . . . . ?
C28 C30 C31 C32 -113.1(3) . . . . ?
C30 C29 C27 Ru1 -55.84(18) . . . . ?
C30 C29 C27 C25 -1.6(3) . . . . ?
C21 C20 C19 N3 1.3(3) . . . . ?
C21 C20 C19 C8 -179.1(2) . . . . ?
C25 C26 C28 Ru1 -54.85(18) . . . . ?
C25 C26 C28 C30 0.1(3) . . . . ?
C11 P1 C10 C2 166.29(17) . . . . ?
C11 P1 C12 C17 171.88(15) . . . . ?
C11 P1 C12 C18 50.5(2) . . . . ?
C11 P1 C12 C16 -73.32(18) . . . . ?
C12 P1 C10 C2 -77.75(18) . . . . ?
C12 P1 C11 C14 51.59(19) . . . . ?
C12 P1 C11 C15 -72.48(19) . . . . ?
C12 P1 C11 C13 167.27(15) . . . . ?

_olex2_date_sample_data_collection 2022-04-08
_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 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_jw063
_database_code_depnum_ccdc_archive 'CCDC 2386875'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Cu2 N3 O P'
_chemical_formula_sum            'C26 H36 Cu2 N3 O P'
_chemical_formula_weight         564.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         P1O1Cu2N3C26H36
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'
Cu Cu -1.9646 0.5888 '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'

_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                   8.2661(3)
_cell_length_b                   11.0365(3)
_cell_length_c                   15.4542(4)
_cell_angle_alpha                96.178(2)
_cell_angle_beta                 98.598(2)
_cell_angle_gamma                108.172(3)
_cell_volume                     1306.52(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9880
_cell_measurement_theta_min      4.7860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7947
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.229
_diffrn_reflns_theta_min         4.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -27.00   1.00    1.00    --  -36.18 -57.00   0.00   67
  2  ω     34.00  90.00   1.00    1.00    --   36.18-125.00-180.00   56
  3  ω     21.00 105.00   1.00    1.00    --   36.18  38.00 -30.00   84
  4  ω    -29.00  53.00   1.00    1.00    --   36.18 -57.00  60.00   82
  5  ω     29.00  82.00   1.00    1.00    --   36.18-125.00  30.00   53
  6  ω    -33.00  41.00   1.00    1.00    --   36.18 -38.00 150.00   74
  7  ω    -23.00  52.00   1.00    1.00    --   36.18 -57.00-150.00   75
  8  ω     51.00 109.00   1.00    2.34    --  109.99-111.00   0.00   58
  9  ω     58.00 131.00   1.00    2.34    --  109.99 -30.00-150.00   73
 10  ω     77.00 128.00   1.00    2.34    --  109.99 -77.00-150.00   51
 11  ω     44.00 122.00   1.00    2.34    --  109.99 -45.00 150.00   78
 12  ω    120.00 162.00   1.00    2.34    --  109.99  77.00 -90.00   42
 13  ω     56.00 106.00   1.00    2.34    --  109.99 -95.00-150.00   50
 14  ω     52.00 123.00   1.00    2.34    --  109.99 -45.00 -60.00   71
 15  ω     41.00 106.00   1.00    2.34    --  109.99 -95.00 150.00   65
 16  ω    120.00 172.00   1.00    2.34    --  109.99 111.00-150.00   52
 17  ω    114.00 176.00   1.00    2.34    --  109.99  77.00 -60.00   62
 18  ω     48.00 178.00   1.00    2.34    --  109.99   0.00  90.00  130
 19  ω     55.00 105.00   1.00    2.34    --  109.99 -95.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1089089000
_diffrn_orient_matrix_UB_12      -0.0622342000
_diffrn_orient_matrix_UB_13      -0.0505632000
_diffrn_orient_matrix_UB_21      -0.1519463000
_diffrn_orient_matrix_UB_22      -0.0516165000
_diffrn_orient_matrix_UB_23      -0.0801610000
_diffrn_orient_matrix_UB_31      0.0709156000
_diffrn_orient_matrix_UB_32      0.1250791000
_diffrn_orient_matrix_UB_33      -0.0382567000
_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                4561
_reflns_number_total             5072
_reflns_odcompleteness_completeness 94.61
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.061
_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     307
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.5203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C4(H4), C6(H6), C7(H7), C20(H20), C23(H23), C22(H22),
 C21(H21)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C16(H16A,H16B,
 H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C26(H26A,
 H26B,H26C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu1 Cu 0.65298(4) 0.36724(3) 0.74629(2) 0.02703(10) Uani 1 1 d . . . . .
Cu2 Cu 0.83629(4) 0.55558(3) 0.64292(2) 0.03092(10) Uani 1 1 d . . . . .
P1 P 0.50051(7) 0.19866(5) 0.79661(3) 0.02604(12) Uani 1 1 d . . . . .
O1 O 0.8079(2) 0.53968(14) 0.75896(11) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.5020(2) 0.28323(15) 0.61687(11) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.6576(2) 0.42698(16) 0.53593(11) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.9379(3) 0.63334(17) 0.54736(14) 0.0331(4) Uani 1 1 d . . . . .
C9 C 0.5203(3) 0.32090(18) 0.53717(13) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.3646(3) 0.17382(18) 0.62033(14) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.4044(3) 0.2534(2) 0.45596(13) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.2389(3) 0.10789(19) 0.53991(14) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.140309 0.036934 0.543197 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8460(3) 0.5794(2) 0.46552(16) 0.0322(5) Uani 1 1 d . . . . .
C10 C 0.3443(3) 0.1250(2) 0.69781(15) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.246565 0.051770 0.698381 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6859(3) 0.4661(2) 0.45831(14) 0.0285(4) Uani 1 1 d . . . . .
C4 C 0.2580(3) 0.1443(2) 0.46115(14) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.175320 0.098429 0.409111 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9305(3) 0.6182(2) 0.83429(16) 0.0360(5) Uani 1 1 d . . . . .
C11 C 0.6017(3) 0.0725(2) 0.82379(15) 0.0308(4) Uani 1 1 d . . . . .
C6 C 0.4357(3) 0.2982(2) 0.37754(14) 0.0339(5) Uani 1 1 d . . . . .
H6 H 0.358758 0.255005 0.323182 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5779(3) 0.4050(2) 0.37790(14) 0.0344(5) Uani 1 1 d . . . . .
H7 H 0.600809 0.435707 0.324362 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3719(3) 0.2312(2) 0.88189(16) 0.0351(5) Uani 1 1 d . . . . .
C20 C 0.9037(4) 0.6264(3) 0.39096(19) 0.0467(7) Uani 1 1 d . . . . .
H20 H 0.837612 0.588860 0.333114 0.056 Uiso 1 1 calc R U . . .
C23 C 1.0863(3) 0.7327(2) 0.5574(2) 0.0418(6) Uani 1 1 d . . . . .
H23 H 1.149286 0.770751 0.615728 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1515(4) 0.7822(3) 0.4865(2) 0.0530(8) Uani 1 1 d . . . . .
H22 H 1.258144 0.851548 0.495450 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0564(4) 0.7273(3) 0.4024(2) 0.0583(9) Uani 1 1 d . . . . .
H21 H 1.096954 0.759592 0.352212 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2957(5) 0.3307(3) 0.8483(2) 0.0579(8) Uani 1 1 d . . . . .
H17A H 0.389727 0.406415 0.840541 0.087 Uiso 1 1 calc R U . . .
H17B H 0.232440 0.357062 0.891408 0.087 Uiso 1 1 calc R U . . .
H17C H 0.216141 0.292519 0.791269 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7051(5) 0.0616(3) 0.7523(2) 0.0628(9) Uani 1 1 d . . . . .
H13A H 0.627322 0.035518 0.694103 0.094 Uiso 1 1 calc R U . . .
H13B H 0.761218 -0.003259 0.762245 0.094 Uiso 1 1 calc R U . . .
H13C H 0.793863 0.145457 0.754083 0.094 Uiso 1 1 calc R U . . .
C18 C 0.4900(4) 0.2923(3) 0.97203(18) 0.0568(8) Uani 1 1 d . . . . .
H18A H 0.522751 0.225569 1.000056 0.085 Uiso 1 1 calc R U . . .
H18B H 0.428432 0.331418 1.009919 0.085 Uiso 1 1 calc R U . . .
H18C H 0.594666 0.358982 0.964018 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2236(4) 0.1141(3) 0.8924(2) 0.0579(8) Uani 1 1 d . . . . .
H16A H 0.147700 0.075037 0.834530 0.087 Uiso 1 1 calc R U . . .
H16B H 0.156876 0.141076 0.933361 0.087 Uiso 1 1 calc R U . . .
H16C H 0.270920 0.050617 0.916141 0.087 Uiso 1 1 calc R U . . .
C25 C 0.8757(5) 0.5733(3) 0.91800(18) 0.0650(10) Uani 1 1 d . . . . .
H25A H 0.759387 0.577102 0.919965 0.097 Uiso 1 1 calc R U . . .
H25B H 0.958067 0.629575 0.969994 0.097 Uiso 1 1 calc R U . . .
H25C H 0.874135 0.484166 0.918161 0.097 Uiso 1 1 calc R U . . .
C27 C 0.9363(5) 0.7565(3) 0.8347(2) 0.0655(10) Uani 1 1 d . . . . .
H27A H 0.961952 0.782962 0.778397 0.098 Uiso 1 1 calc R U . . .
H27B H 1.026899 0.812833 0.883762 0.098 Uiso 1 1 calc R U . . .
H27C H 0.823651 0.763252 0.842377 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4720(4) -0.0610(3) 0.8228(3) 0.0631(9) Uani 1 1 d . . . . .
H14A H 0.400923 -0.055469 0.867464 0.095 Uiso 1 1 calc R U . . .
H14B H 0.534697 -0.120939 0.836211 0.095 Uiso 1 1 calc R U . . .
H14C H 0.396892 -0.092478 0.763969 0.095 Uiso 1 1 calc R U . . .
C26 C 1.1079(4) 0.6099(4) 0.8291(3) 0.0716(10) Uani 1 1 d . . . . .
H26A H 1.106207 0.521295 0.832123 0.107 Uiso 1 1 calc R U . . .
H26B H 1.193727 0.669148 0.878825 0.107 Uiso 1 1 calc R U . . .
H26C H 1.138906 0.633944 0.773037 0.107 Uiso 1 1 calc R U . . .
C15 C 0.7272(5) 0.1150(4) 0.9128(2) 0.0717(11) Uani 1 1 d . . . . .
H15A H 0.807142 0.202731 0.915434 0.108 Uiso 1 1 calc R U . . .
H15B H 0.793386 0.055655 0.919554 0.108 Uiso 1 1 calc R U . . .
H15C H 0.661769 0.113995 0.960826 0.108 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
Cu1 Cu2 2.9398(4) . ?
Cu1 P1 2.1902(6) . ?
Cu1 O1 1.9040(15) . ?
Cu1 N1 2.1333(16) . ?
Cu2 O1 1.8626(17) . ?
Cu2 N2 2.0946(18) . ?
Cu2 N3 1.9537(19) . ?
P1 C10 1.774(2) . ?
P1 C11 1.888(2) . ?
P1 C12 1.885(3) . ?
O1 C24 1.420(3) . ?
N1 C9 1.356(3) . ?
N1 C2 1.388(3) . ?
N2 C9 1.357(3) . ?
N2 C8 1.346(3) . ?
N3 C19 1.341(3) . ?
N3 C23 1.341(3) . ?
C9 C5 1.429(3) . ?
C2 C3 1.450(3) . ?
C2 C10 1.376(3) . ?
C5 C4 1.436(3) . ?
C5 C6 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.338(3) . ?
C19 C8 1.491(3) . ?
C19 C20 1.401(3) . ?
C10 H10 0.9500 . ?
C8 C7 1.381(3) . ?
C4 H4 0.9500 . ?
C24 C25 1.516(4) . ?
C24 C27 1.511(4) . ?
C24 C26 1.511(4) . ?
C11 C13 1.512(4) . ?
C11 C14 1.525(3) . ?
C11 C15 1.523(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C12 C17 1.525(3) . ?
C12 C18 1.526(4) . ?
C12 C16 1.522(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(5) . ?
C21 H21 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
P1 Cu1 Cu2 167.84(2) . . ?
O1 Cu1 Cu2 38.19(5) . . ?
O1 Cu1 P1 153.87(5) . . ?
O1 Cu1 N1 116.23(7) . . ?
N1 Cu1 Cu2 80.21(5) . . ?
N1 Cu1 P1 88.78(5) . . ?
O1 Cu2 Cu1 39.20(5) . . ?
O1 Cu2 N2 120.39(7) . . ?
O1 Cu2 N3 157.32(8) . . ?
N2 Cu2 Cu1 82.81(5) . . ?
N3 Cu2 Cu1 162.54(6) . . ?
N3 Cu2 N2 82.15(8) . . ?
C10 P1 Cu1 97.52(7) . . ?
C10 P1 C11 104.84(10) . . ?
C10 P1 C12 105.09(11) . . ?
C11 P1 Cu1 118.68(7) . . ?
C12 P1 Cu1 116.25(8) . . ?
C12 P1 C11 111.59(10) . . ?
Cu2 O1 Cu1 102.61(7) . . ?
C24 O1 Cu1 129.47(14) . . ?
C24 O1 Cu2 123.02(14) . . ?
C9 N1 Cu1 130.42(13) . . ?
C9 N1 C2 118.86(17) . . ?
C2 N1 Cu1 110.71(13) . . ?
C9 N2 Cu2 128.84(13) . . ?
C8 N2 Cu2 111.08(14) . . ?
C8 N2 C9 119.95(18) . . ?
C19 N3 Cu2 114.61(15) . . ?
C19 N3 C23 119.4(2) . . ?
C23 N3 Cu2 125.96(19) . . ?
N1 C9 N2 117.36(17) . . ?
N1 C9 C5 123.13(18) . . ?
N2 C9 C5 119.51(18) . . ?
N1 C2 C3 119.24(18) . . ?
C10 C2 N1 122.06(18) . . ?
C10 C2 C3 118.69(19) . . ?
C9 C5 C4 117.37(19) . . ?
C6 C5 C9 118.9(2) . . ?
C6 C5 C4 123.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
N3 C19 C8 117.03(19) . . ?
N3 C19 C20 120.5(2) . . ?
C20 C19 C8 122.4(2) . . ?
P1 C10 H10 120.0 . . ?
C2 C10 P1 120.09(16) . . ?
C2 C10 H10 120.0 . . ?
N2 C8 C19 114.6(2) . . ?
N2 C8 C7 123.0(2) . . ?
C7 C8 C19 122.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.46(19) . . ?
C3 C4 H4 120.3 . . ?
O1 C24 C25 109.6(2) . . ?
O1 C24 C27 108.6(2) . . ?
O1 C24 C26 109.7(2) . . ?
C27 C24 C25 109.5(3) . . ?
C27 C24 C26 109.3(3) . . ?
C26 C24 C25 110.2(3) . . ?
C13 C11 P1 105.13(16) . . ?
C13 C11 C14 108.2(3) . . ?
C13 C11 C15 107.9(3) . . ?
C14 C11 P1 114.64(17) . . ?
C15 C11 P1 111.79(18) . . ?
C15 C11 C14 108.8(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 H7 120.9 . . ?
C17 C12 P1 104.50(17) . . ?
C17 C12 C18 108.0(2) . . ?
C18 C12 P1 111.07(18) . . ?
C16 C12 P1 114.84(19) . . ?
C16 C12 C17 108.5(3) . . ?
C16 C12 C18 109.5(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C22 122.9(3) . . ?
C22 C23 H23 118.6 . . ?
C23 C22 H22 121.1 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 H22 121.1 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cu1 Cu2 O1 C24 157.2(2) . . . . ?
Cu1 P1 C10 C2 7.58(19) . . . . ?
Cu1 P1 C11 C13 -38.4(2) . . . . ?
Cu1 P1 C11 C14 -157.1(2) . . . . ?
Cu1 P1 C11 C15 78.5(2) . . . . ?
Cu1 P1 C12 C17 41.4(2) . . . . ?
Cu1 P1 C12 C18 -74.9(2) . . . . ?
Cu1 P1 C12 C16 160.16(18) . . . . ?
Cu1 O1 C24 C25 -24.7(3) . . . . ?
Cu1 O1 C24 C27 -144.3(2) . . . . ?
Cu1 O1 C24 C26 96.3(3) . . . . ?
Cu1 N1 C9 N2 1.8(3) . . . . ?
Cu1 N1 C9 C5 -179.10(14) . . . . ?
Cu1 N1 C2 C3 175.52(15) . . . . ?
Cu1 N1 C2 C10 -5.0(2) . . . . ?
Cu2 O1 C24 C25 -175.4(2) . . . . ?
Cu2 O1 C24 C27 65.0(3) . . . . ?
Cu2 O1 C24 C26 -54.4(3) . . . . ?
Cu2 N2 C9 N1 -6.9(3) . . . . ?
Cu2 N2 C9 C5 173.96(14) . . . . ?
Cu2 N2 C8 C19 6.9(2) . . . . ?
Cu2 N2 C8 C7 -174.36(17) . . . . ?
Cu2 N3 C19 C8 -2.4(2) . . . . ?
Cu2 N3 C19 C20 179.56(17) . . . . ?
Cu2 N3 C23 C22 179.37(17) . . . . ?
N1 C9 C5 C4 3.0(3) . . . . ?
N1 C9 C5 C6 -178.91(19) . . . . ?
N1 C2 C3 C4 4.6(3) . . . . ?
N1 C2 C10 P1 -2.3(3) . . . . ?
N2 Cu2 O1 Cu1 18.43(12) . . . . ?
N2 Cu2 O1 C24 175.67(16) . . . . ?
N2 C9 C5 C4 -177.96(17) . . . . ?
N2 C9 C5 C6 0.2(3) . . . . ?
N2 C8 C7 C6 -0.8(3) . . . . ?
N3 Cu2 O1 Cu1 -168.58(16) . . . . ?
N3 Cu2 O1 C24 -11.3(3) . . . . ?
N3 C19 C8 N2 -3.4(3) . . . . ?
N3 C19 C8 C7 177.90(19) . . . . ?
N3 C19 C20 C21 0.9(4) . . . . ?
N3 C23 C22 C21 1.3(4) . . . . ?
C9 N1 C2 C3 -3.9(3) . . . . ?
C9 N1 C2 C10 175.63(19) . . . . ?
C9 N2 C8 C19 -176.82(17) . . . . ?
C9 N2 C8 C7 1.9(3) . . . . ?
C9 C5 C4 C3 -2.2(3) . . . . ?
C9 C5 C6 C7 0.9(3) . . . . ?
C2 N1 C9 N2 -178.95(17) . . . . ?
C2 N1 C9 C5 0.1(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C3 C2 C10 P1 177.23(16) . . . . ?
C19 N3 C23 C22 -0.8(3) . . . . ?
C19 C8 C7 C6 177.84(19) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C10 P1 C11 C13 69.1(2) . . . . ?
C10 P1 C11 C14 -49.7(2) . . . . ?
C10 P1 C11 C15 -174.1(2) . . . . ?
C10 P1 C12 C17 -65.1(2) . . . . ?
C10 P1 C12 C18 178.60(19) . . . . ?
C10 P1 C12 C16 53.7(2) . . . . ?
C10 C2 C3 C4 -174.9(2) . . . . ?
C8 N2 C9 N1 177.59(17) . . . . ?
C8 N2 C9 C5 -1.5(3) . . . . ?
C8 C19 C20 C21 -177.0(2) . . . . ?
C4 C5 C6 C7 178.9(2) . . . . ?
C11 P1 C10 C2 -114.81(19) . . . . ?
C11 P1 C12 C17 -178.23(19) . . . . ?
C11 P1 C12 C18 65.5(2) . . . . ?
C11 P1 C12 C16 -59.4(2) . . . . ?
C6 C5 C4 C3 179.8(2) . . . . ?
C12 P1 C10 C2 127.43(19) . . . . ?
C12 P1 C11 C13 -177.7(2) . . . . ?
C12 P1 C11 C14 63.6(2) . . . . ?
C12 P1 C11 C15 -60.9(2) . . . . ?
C20 C19 C8 N2 174.6(2) . . . . ?
C20 C19 C8 C7 -4.1(3) . . . . ?
C23 N3 C19 C8 177.70(18) . . . . ?
C23 N3 C19 C20 -0.3(3) . . . . ?
C23 C22 C21 C20 -0.6(4) . . . . ?

_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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_jw090
_database_code_depnum_ccdc_archive 'CCDC 2386874'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H84 Cl4 Cu2 N6 P2 Ru2, 2.526(F3.932 P0.655), 2(C2 H3 N), Cl0.689 Cu0.345'
_chemical_formula_sum            'C68 H90 Cl4.69 Cu2.35 F9.93 N8 P3.66 Ru2'
_chemical_formula_weight         1839.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Ru Cu F'
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'
Cu Cu -1.9646 0.5888 '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'
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                   8.3879(3)
_cell_length_b                   16.3160(6)
_cell_length_c                   16.3624(5)
_cell_angle_alpha                113.508(3)
_cell_angle_beta                 100.048(3)
_cell_angle_gamma                96.419(3)
_cell_volume                     1980.74(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7610
_cell_measurement_theta_min      5.1090
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    6.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14037
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.722
_diffrn_reflns_theta_min         5.115
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -25.00   1.00    2.98    --  -37.17 -57.00 -90.00   79
  2  ω     38.00 104.00   1.00    2.98    --   37.17  57.00  60.00   66
  3  ω     27.00  81.00   1.00    2.98    --   37.17-125.00 -90.00   54
  4  ω    -30.00   0.00   1.00    2.98    --   37.17 -57.00 120.00   30
  5  ω     27.00  86.00   1.00    2.98    --   37.17-125.00  30.00   59
  6  ω      2.00  54.00   1.00    2.98    --   37.17 -57.00 120.00   52
  7  ω    -29.00 102.00   1.00    2.98    --   37.17   0.00  90.00  131
  8  ω     17.00  72.00   1.00    2.98    --   37.17 -99.00 120.00   55
  9  ω     99.00 130.00   1.00   11.93    --  111.00 -64.00 120.00   31
 10  ω     42.00 119.00   1.00   11.93    --  111.00 -38.00 150.00   77
 11  ω     49.00  82.00   1.00   11.93    --  111.00 -64.00 120.00   33
 12  ω     56.00 109.00   1.00   11.93    --  111.00-111.00-150.00   53
 13  ω     53.00 109.00   1.00   11.93    --  111.00-111.00 -60.00   56
 14  ω     42.00 106.00   1.00   11.93    --  111.00 -92.00 -30.00   64
 15  ω     42.00 128.00   1.00   11.93    --  111.00 -38.00 -30.00   86
 16  ω    126.00 174.00   1.00   11.93    --  111.00 111.00  60.00   48
 17  ω    105.00 178.00   1.00   11.93    --  111.00  77.00 120.00   73
 18  ω     77.00 109.00   1.00   11.93    --  111.00-111.00 150.00   32
 19  ω    114.00 178.00   1.00   11.93    --  111.00  77.00  90.00   64
 20  ω    110.00 158.00   1.00   11.93    --  111.00  77.00 150.00   48
 21  ω     49.00 106.00   1.00   11.93    --  111.00 -92.00  30.00   57
 22  ω     42.00 129.00   1.00   11.93    --  111.00 -38.00  60.00   87
 23  ω     57.00 113.00   1.00   11.93    --  111.00 -64.00  30.00   56
 24  ω     70.00 178.00   1.00   11.93    --  111.00   0.00  90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1723235000
_diffrn_orient_matrix_UB_12      -0.0239766000
_diffrn_orient_matrix_UB_13      -0.0013111000
_diffrn_orient_matrix_UB_21      -0.0495276000
_diffrn_orient_matrix_UB_22      -0.0761731000
_diffrn_orient_matrix_UB_23      0.0292087000
_diffrn_orient_matrix_UB_31      -0.0640819000
_diffrn_orient_matrix_UB_32      -0.0683416000
_diffrn_orient_matrix_UB_33      -0.1016542000
_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                6494
_reflns_number_total             7822
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.026
_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)+(0.0686P)²+1.8428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1318
_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. Shared sites
{P3, Cu3}
3. Restrained distances
 P3-F7 \\sim Cu3-F7
 with sigma of 0.02
 P3-F5 \\sim Cu3-F5
 with sigma of 0.02
 P3-F4 \\sim Cu3-F4
 with sigma of 0.02
 P3-Cl3 \\sim Cu3-Cl3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl3: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Uanis(Cl3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F5) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F4) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(P3) = Uanis(Cu3)
5. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(Cu3)=0.5*(1-FVAR(2))
 Sof(P3)=0.5*FVAR(2)
 Sof(F7)=Sof(F5)=Sof(F4)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C31(H31)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C29(H29), C7(H7), C4(H4), C20(H20), C6(H6), C27(H27), C3(H3),
 C23(H23), C21(H21), C28(H28), C22(H22)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C35(H35A,
 H35B,H35C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.23281(4) 0.84169(2) 0.24209(2) 0.04349(11) Uani 1 1 d . . . . .
Cu1 Cu 0.39263(9) 0.48470(5) 0.41049(4) 0.05212(17) Uani 1 1 d . . . . .
P3 P 0.000000 1.000000 0.000000 0.0654(4) Uani 0.655(4) 2 d S . P A 1
Cl1 Cl 0.12116(12) 0.84983(8) 0.36914(7) 0.0529(2) Uani 1 1 d . . . . .
P2 P 0.500000 0.500000 0.000000 0.0489(4) Uani 1 2 d S . P . .
P1 P 0.23348(14) 0.46319(7) 0.28034(6) 0.0446(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4254(2) 0.59872(10) 0.55444(8) 0.0797(5) Uani 1 1 d . . . . .
N1 N 0.4049(4) 0.6875(2) 0.2773(2) 0.0425(7) Uani 1 1 d . . . . .
N3 N 0.3325(4) 0.9805(2) 0.3189(2) 0.0472(8) Uani 1 1 d . . . . .
F2 F 0.6914(5) 0.5055(3) 0.0030(3) 0.0902(11) Uani 1 1 d . . . . .
N2 N 0.4584(4) 0.8437(2) 0.3244(2) 0.0418(7) Uani 1 1 d . . . . .
F3 F 0.4983(6) 0.5842(2) -0.0288(3) 0.0944(12) Uani 1 1 d . . . . .
F1 F 0.5416(5) 0.5685(2) 0.1053(2) 0.0944(13) Uani 1 1 d . . . . .
C9 C 0.5084(5) 0.7682(3) 0.3304(2) 0.0423(8) Uani 1 1 d . . . . .
C10 C 0.3299(5) 0.5238(3) 0.2211(3) 0.0456(9) Uani 1 1 d . . . . .
H10A H 0.391942 0.483322 0.181488 0.055 Uiso 1 1 calc R U . . .
H10B H 0.240869 0.534651 0.180549 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4446(5) 0.6131(3) 0.2825(3) 0.0452(9) Uani 1 1 d . . . . .
C8 C 0.5552(5) 0.9259(3) 0.3782(3) 0.0452(9) Uani 1 1 d . . . . .
C26 C 0.1075(6) 0.7033(3) 0.1412(3) 0.0556(11) Uani 1 1 d . . . . .
H26 H 0.088280 0.649164 0.149950 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6601(5) 0.7772(3) 0.3909(3) 0.0488(9) Uani 1 1 d . . . . .
C25 C -0.0130(6) 0.7589(3) 0.1511(3) 0.0553(11) Uani 1 1 d . . . . .
C19 C 0.4856(5) 1.0041(3) 0.3749(3) 0.0454(9) Uani 1 1 d . . . . .
C29 C 0.1711(6) 0.8639(3) 0.1199(3) 0.0534(10) Uani 1 1 d . . . . .
H29 H 0.193256 0.919396 0.114062 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7081(5) 0.9385(3) 0.4368(3) 0.0515(10) Uani 1 1 d . . . . .
H7 H 0.774317 0.997880 0.472036 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6982(6) 0.6967(3) 0.3961(3) 0.0554(11) Uani 1 1 d . . . . .
H4 H 0.796942 0.699336 0.436454 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5658(6) 1.0948(3) 0.4256(3) 0.0524(10) Uani 1 1 d . . . . .
H20 H 0.673231 1.110042 0.464533 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7611(5) 0.8643(4) 0.4428(3) 0.0551(11) Uani 1 1 d . . . . .
H6 H 0.865017 0.871574 0.481748 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0218(6) 0.8405(3) 0.1410(3) 0.0533(10) Uani 1 1 d . . . . .
H27 H -0.055461 0.879702 0.148510 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5923(5) 0.6160(3) 0.3430(3) 0.0522(10) Uani 1 1 d . . . . .
H3 H 0.616217 0.561599 0.345920 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2562(6) 1.0468(3) 0.3141(3) 0.0555(11) Uani 1 1 d . . . . .
H23 H 0.147902 1.030439 0.275833 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4873(6) 1.1621(3) 0.4185(3) 0.0588(12) Uani 1 1 d . . . . .
H21 H 0.541063 1.224424 0.451589 0.071 Uiso 1 1 calc R U . . .
F7 F 0.0795(12) 1.0372(4) 0.1061(4) 0.125(3) Uani 0.655(4) 1 d . . P A 1
C28 C 0.2541(7) 0.7267(3) 0.1188(3) 0.0580(12) Uani 1 1 d . . . . .
H28 H 0.331250 0.687425 0.111376 0.070 Uiso 1 1 calc R U . . .
C30 C 0.2901(6) 0.8069(4) 0.1071(3) 0.0577(11) Uani 1 1 d . . . . .
C12 C 0.0418(6) 0.5097(4) 0.3002(3) 0.0561(11) Uani 1 1 d . . . . .
C22 C 0.3298(7) 1.1387(3) 0.3629(3) 0.0601(11) Uani 1 1 d . . . . .
H22 H 0.272903 1.184387 0.358243 0.072 Uiso 1 1 calc R U . . .
C18 C 0.0998(7) 0.6134(4) 0.3504(4) 0.0640(12) Uani 1 1 d . . . . .
H18A H 0.191300 0.628783 0.403617 0.096 Uiso 1 1 calc R U . . .
H18B H 0.008022 0.641338 0.371035 0.096 Uiso 1 1 calc R U . . .
H18C H 0.137039 0.636470 0.308607 0.096 Uiso 1 1 calc R U . . .
C11 C 0.1893(7) 0.3421(3) 0.1928(3) 0.0567(11) Uani 1 1 d . . . . .
C13 C 0.3539(8) 0.3104(4) 0.1959(4) 0.0714(15) Uani 1 1 d . . . . .
H13A H 0.430625 0.347171 0.178983 0.107 Uiso 1 1 calc R U . . .
H13B H 0.335851 0.246029 0.152671 0.107 Uiso 1 1 calc R U . . .
H13C H 0.400757 0.317549 0.258173 0.107 Uiso 1 1 calc R U . . .
C14 C 0.0714(9) 0.2832(4) 0.2194(4) 0.0754(16) Uani 1 1 d . . . . .
H14A H 0.112333 0.296326 0.284134 0.113 Uiso 1 1 calc R U . . .
H14B H 0.065727 0.218546 0.181012 0.113 Uiso 1 1 calc R U . . .
H14C H -0.039133 0.297264 0.210187 0.113 Uiso 1 1 calc R U . . .
C15 C 0.1164(8) 0.3276(4) 0.0936(3) 0.0723(15) Uani 1 1 d . . . . .
H15A H 0.011404 0.348478 0.090424 0.109 Uiso 1 1 calc R U . . .
H15B H 0.097459 0.262566 0.052260 0.109 Uiso 1 1 calc R U . . .
H15C H 0.194055 0.362389 0.075210 0.109 Uiso 1 1 calc R U . . .
C17 C -0.0938(7) 0.4848(5) 0.2126(4) 0.0755(15) Uani 1 1 d . . . . .
H17A H -0.043886 0.494679 0.166591 0.113 Uiso 1 1 calc R U . . .
H17B H -0.175712 0.523379 0.227434 0.113 Uiso 1 1 calc R U . . .
H17C H -0.147871 0.420574 0.188216 0.113 Uiso 1 1 calc R U . . .
C24 C -0.1668(7) 0.7355(4) 0.1784(4) 0.0727(15) Uani 1 1 d . . . . .
H24A H -0.146406 0.699308 0.213277 0.109 Uiso 1 1 calc R U . . .
H24B H -0.256104 0.700159 0.123294 0.109 Uiso 1 1 calc R U . . .
H24C H -0.198625 0.791783 0.216661 0.109 Uiso 1 1 calc R U . . .
C16 C -0.0281(8) 0.4772(4) 0.3655(4) 0.0731(15) Uani 1 1 d . . . . .
H16A H -0.068156 0.410991 0.334561 0.110 Uiso 1 1 calc R U . . .
H16B H -0.119611 0.507333 0.382811 0.110 Uiso 1 1 calc R U . . .
H16C H 0.059050 0.492709 0.420717 0.110 Uiso 1 1 calc R U . . .
F5 F -0.1029(10) 0.9147(5) 0.0019(5) 0.121(3) Uani 0.655(4) 1 d . U P A 1
C31 C 0.4477(8) 0.8305(5) 0.0804(4) 0.0826(18) Uani 1 1 d . . . . .
H31 H 0.527274 0.793958 0.094587 0.099 Uiso 1 1 calc R U . . .
F4 F -0.1385(11) 1.0567(5) 0.0228(5) 0.121(3) Uani 0.655(4) 1 d . U P A 1
C35 C 0.7114(9) 1.1882(6) 0.2656(6) 0.105(3) Uani 1 1 d . . . . .
H35A H 0.744094 1.173086 0.207475 0.158 Uiso 1 1 calc R U . . .
H35B H 0.692143 1.250777 0.289255 0.158 Uiso 1 1 calc R U . . .
H35C H 0.609650 1.145870 0.255476 0.158 Uiso 1 1 calc R U . . .
C32 C 0.4067(10) 0.8008(6) -0.0235(4) 0.108(3) Uani 1 1 d . . . . .
H32A H 0.368410 0.734483 -0.055352 0.162 Uiso 1 1 calc R U . . .
H32B H 0.505818 0.818305 -0.041602 0.162 Uiso 1 1 calc R U . . .
H32C H 0.319631 0.830714 -0.040046 0.162 Uiso 1 1 calc R U . . .
Cl3 Cl -0.0881(6) 1.0419(3) 0.1186(3) 0.0790(14) Uani 0.345(4) 1 d . U P A 2
C33 C 0.5309(11) 0.9298(6) 0.1304(5) 0.122(4) Uani 1 1 d . . . . .
H33A H 0.461097 0.966417 0.111399 0.184 Uiso 1 1 calc R U . . .
H33B H 0.638065 0.938269 0.115662 0.184 Uiso 1 1 calc R U . . .
H33C H 0.547564 0.949152 0.196734 0.184 Uiso 1 1 calc R U . . .
C34 C 0.8424(10) 1.1808(8) 0.3320(7) 0.127(4) Uani 1 1 d . . . . .
N4 N 0.9408(9) 1.1777(10) 0.3860(8) 0.191(6) Uani 1 1 d . . . . .
Cu3 Cu 0.000000 1.000000 0.000000 0.0654(4) Uani 0.345(4) 2 d S . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3882(11) . ?
Ru1 N3 2.085(3) . ?
Ru1 N2 2.111(3) . ?
Ru1 C26 2.195(4) . ?
Ru1 C25 2.235(4) . ?
Ru1 C29 2.157(4) . ?
Ru1 C27 2.193(4) . ?
Ru1 C28 2.191(4) . ?
Ru1 C30 2.205(5) . ?
Cu1 Cu1 2.9775(12) 2_666 ?
Cu1 P1 2.1788(12) . ?
Cu1 Cl2 2.3006(14) 2_666 ?
Cu1 Cl2 2.2909(13) . ?
P3 F7 1.579(5) . ?
P3 F7 1.579(5) 2_575 ?
P3 F5 1.568(7) . ?
P3 F5 1.568(7) 2_575 ?
P3 F4 1.569(7) . ?
P3 F4 1.569(7) 2_575 ?
P2 F2 1.589(4) 2_665 ?
P2 F2 1.589(4) . ?
P2 F3 1.622(4) 2_665 ?
P2 F3 1.622(4) . ?
P2 F1 1.584(3) 2_665 ?
P2 F1 1.584(3) . ?
P1 C10 1.852(4) . ?
P1 C12 1.877(5) . ?
P1 C11 1.867(4) . ?
N1 C9 1.346(5) . ?
N1 C2 1.325(6) . ?
N3 C19 1.354(5) . ?
N3 C23 1.338(6) . ?
N2 C9 1.379(5) . ?
N2 C8 1.342(5) . ?
C9 C5 1.422(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C2 1.497(6) . ?
C2 C3 1.427(6) . ?
C8 C19 1.477(6) . ?
C8 C7 1.400(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.420(7) . ?
C26 C28 1.398(8) . ?
C5 C4 1.417(7) . ?
C5 C6 1.405(6) . ?
C25 C27 1.411(7) . ?
C25 C24 1.496(8) . ?
C19 C20 1.391(6) . ?
C29 H29 0.9500 . ?
C29 C27 1.408(7) . ?
C29 C30 1.425(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.368(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.354(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(7) . ?
C6 H6 0.9500 . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(7) . ?
C28 H28 0.9500 . ?
C28 C30 1.403(7) . ?
C30 C31 1.520(8) . ?
C12 C18 1.531(7) . ?
C12 C17 1.541(7) . ?
C12 C16 1.537(7) . ?
C22 H22 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 C13 1.528(8) . ?
C11 C14 1.538(7) . ?
C11 C15 1.541(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.531(8) . ?
C31 C33 1.507(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.456(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl3 Cu3 2.081(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.120(10) . ?

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
N3 Ru1 Cl1 86.39(10) . . ?
N3 Ru1 N2 76.58(14) . . ?
N3 Ru1 C26 169.23(16) . . ?
N3 Ru1 C25 135.37(17) . . ?
N3 Ru1 C29 89.99(16) . . ?
N3 Ru1 C27 102.88(16) . . ?
N3 Ru1 C28 139.75(18) . . ?
N3 Ru1 C30 105.56(18) . . ?
N2 Ru1 Cl1 84.98(9) . . ?
N2 Ru1 C26 112.52(16) . . ?
N2 Ru1 C25 146.52(16) . . ?
N2 Ru1 C29 133.25(17) . . ?
N2 Ru1 C27 170.81(16) . . ?
N2 Ru1 C28 94.76(15) . . ?
N2 Ru1 C30 102.57(16) . . ?
C26 Ru1 Cl1 99.85(14) . . ?
C26 Ru1 C25 37.37(18) . . ?
C26 Ru1 C30 67.55(19) . . ?
C25 Ru1 Cl1 87.32(13) . . ?
C29 Ru1 Cl1 139.39(14) . . ?
C29 Ru1 C26 79.54(17) . . ?
C29 Ru1 C25 67.53(18) . . ?
C29 Ru1 C27 37.75(19) . . ?
C29 Ru1 C28 67.35(18) . . ?
C29 Ru1 C30 38.11(19) . . ?
C27 Ru1 Cl1 104.18(14) . . ?
C27 Ru1 C26 67.18(17) . . ?
C27 Ru1 C25 37.15(17) . . ?
C27 Ru1 C30 68.59(18) . . ?
C28 Ru1 Cl1 132.57(15) . . ?
C28 Ru1 C26 37.2(2) . . ?
C28 Ru1 C25 67.4(2) . . ?
C28 Ru1 C27 79.69(18) . . ?
C28 Ru1 C30 37.24(19) . . ?
C30 Ru1 Cl1 166.98(14) . . ?
C30 Ru1 C25 80.55(19) . . ?
P1 Cu1 Cu1 179.33(5) . 2_666 ?
P1 Cu1 Cl2 129.68(5) . . ?
P1 Cu1 Cl2 131.17(5) . 2_666 ?
Cl2 Cu1 Cu1 49.72(4) . 2_666 ?
Cl2 Cu1 Cu1 49.43(3) 2_666 2_666 ?
Cl2 Cu1 Cl2 99.15(5) . 2_666 ?
F7 P3 F7 180.0 . 2_575 ?
F5 P3 F7 89.8(4) . . ?
F5 P3 F7 90.2(4) 2_575 . ?
F5 P3 F7 89.8(4) 2_575 2_575 ?
F5 P3 F7 90.2(4) . 2_575 ?
F5 P3 F5 180.0(6) 2_575 . ?
F5 P3 F4 92.5(5) . . ?
F5 P3 F4 87.5(5) 2_575 . ?
F5 P3 F4 92.5(5) 2_575 2_575 ?
F5 P3 F4 87.5(5) . 2_575 ?
F4 P3 F7 89.5(4) 2_575 2_575 ?
F4 P3 F7 89.5(4) . . ?
F4 P3 F7 90.5(4) . 2_575 ?
F4 P3 F7 90.5(4) 2_575 . ?
F4 P3 F4 180.0(6) 2_575 . ?
F2 P2 F2 180.0 . 2_665 ?
F2 P2 F3 89.0(2) 2_665 . ?
F2 P2 F3 89.0(2) . 2_665 ?
F2 P2 F3 91.0(2) 2_665 2_665 ?
F2 P2 F3 91.0(2) . . ?
F3 P2 F3 180.0 . 2_665 ?
F1 P2 F2 90.6(2) 2_665 2_665 ?
F1 P2 F2 89.4(2) . 2_665 ?
F1 P2 F2 89.4(2) 2_665 . ?
F1 P2 F2 90.6(2) . . ?
F1 P2 F3 90.8(2) 2_665 2_665 ?
F1 P2 F3 90.8(2) . . ?
F1 P2 F3 89.2(2) . 2_665 ?
F1 P2 F3 89.2(2) 2_665 . ?
F1 P2 F1 180.0 2_665 . ?
C10 P1 Cu1 113.29(14) . . ?
C10 P1 C12 105.2(2) . . ?
C10 P1 C11 101.7(2) . . ?
C12 P1 Cu1 110.09(16) . . ?
C11 P1 Cu1 112.87(16) . . ?
C11 P1 C12 113.2(2) . . ?
Cu1 Cl2 Cu1 80.85(4) . 2_666 ?
C2 N1 C9 118.6(4) . . ?
C19 N3 Ru1 117.4(3) . . ?
C23 N3 Ru1 123.9(3) . . ?
C23 N3 C19 118.7(4) . . ?
C9 N2 Ru1 125.1(3) . . ?
C8 N2 Ru1 116.6(3) . . ?
C8 N2 C9 118.2(4) . . ?
N1 C9 N2 116.1(3) . . ?
N1 C9 C5 123.1(4) . . ?
N2 C9 C5 120.8(4) . . ?
P1 C10 H10A 108.4 . . ?
P1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C2 C10 P1 115.5(3) . . ?
C2 C10 H10A 108.4 . . ?
C2 C10 H10B 108.4 . . ?
N1 C2 C10 117.7(4) . . ?
N1 C2 C3 122.2(4) . . ?
C3 C2 C10 120.1(4) . . ?
N2 C8 C19 115.0(4) . . ?
N2 C8 C7 123.3(4) . . ?
C7 C8 C19 121.6(4) . . ?
Ru1 C26 H26 128.9 . . ?
C25 C26 Ru1 72.8(2) . . ?
C25 C26 H26 119.4 . . ?
C28 C26 Ru1 71.2(2) . . ?
C28 C26 H26 119.4 . . ?
C28 C26 C25 121.2(5) . . ?
C4 C5 C9 117.1(4) . . ?
C6 C5 C9 118.9(4) . . ?
C6 C5 C4 124.0(4) . . ?
C26 C25 Ru1 69.8(2) . . ?
C26 C25 C24 121.1(5) . . ?
C27 C25 Ru1 69.8(2) . . ?
C27 C25 C26 118.1(5) . . ?
C27 C25 C24 120.6(5) . . ?
C24 C25 Ru1 128.2(3) . . ?
N3 C19 C8 114.2(4) . . ?
N3 C19 C20 121.7(4) . . ?
C20 C19 C8 124.1(4) . . ?
Ru1 C29 H29 128.0 . . ?
C27 C29 Ru1 72.5(3) . . ?
C27 C29 H29 119.0 . . ?
C27 C29 C30 122.1(5) . . ?
C30 C29 Ru1 72.8(3) . . ?
C30 C29 H29 119.0 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7 120.4 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
Ru1 C27 H27 129.7 . . ?
C25 C27 Ru1 73.0(2) . . ?
C25 C27 H27 120.0 . . ?
C29 C27 Ru1 69.7(3) . . ?
C29 C27 C25 120.0(5) . . ?
C29 C27 H27 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
N3 C23 H23 118.8 . . ?
N3 C23 C22 122.4(5) . . ?
C22 C23 H23 118.8 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
Ru1 C28 H28 130.0 . . ?
C26 C28 Ru1 71.6(2) . . ?
C26 C28 H28 119.2 . . ?
C26 C28 C30 121.6(5) . . ?
C30 C28 Ru1 71.9(3) . . ?
C30 C28 H28 119.2 . . ?
C29 C30 Ru1 69.1(3) . . ?
C29 C30 C31 121.8(5) . . ?
C28 C30 Ru1 70.9(3) . . ?
C28 C30 C29 117.0(5) . . ?
C28 C30 C31 121.2(5) . . ?
C31 C30 Ru1 131.8(3) . . ?
C18 C12 P1 105.5(3) . . ?
C18 C12 C17 109.6(4) . . ?
C18 C12 C16 107.8(4) . . ?
C17 C12 P1 115.1(4) . . ?
C16 C12 P1 108.6(3) . . ?
C16 C12 C17 109.9(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22 120.7 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C11 P1 106.6(3) . . ?
C13 C11 C14 108.3(5) . . ?
C13 C11 C15 108.3(4) . . ?
C14 C11 P1 109.5(3) . . ?
C14 C11 C15 109.2(4) . . ?
C15 C11 P1 114.7(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C31 H31 107.9 . . ?
C30 C31 C32 108.3(5) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 C30 114.2(5) . . ?
C33 C31 H31 107.9 . . ?
C33 C31 C32 110.4(7) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 177.0(14) . . ?
Cl3 Cu3 Cl3 180.0(3) 2_575 . ?

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 N3 C19 C8 -4.4(5) . . . . ?
Ru1 N3 C19 C20 176.9(3) . . . . ?
Ru1 N3 C23 C22 -176.7(4) . . . . ?
Ru1 N2 C9 N1 1.8(5) . . . . ?
Ru1 N2 C9 C5 -177.4(3) . . . . ?
Ru1 N2 C8 C19 2.5(4) . . . . ?
Ru1 N2 C8 C7 179.8(3) . . . . ?
Ru1 C26 C25 C27 52.2(3) . . . . ?
Ru1 C26 C25 C24 -123.2(4) . . . . ?
Ru1 C26 C28 C30 -53.9(4) . . . . ?
Ru1 C25 C27 C29 53.5(3) . . . . ?
Ru1 C29 C27 C25 -55.0(3) . . . . ?
Ru1 C29 C30 C28 54.0(3) . . . . ?
Ru1 C29 C30 C31 -127.1(4) . . . . ?
Ru1 C28 C30 C29 -53.1(3) . . . . ?
Ru1 C28 C30 C31 127.9(4) . . . . ?
Ru1 C30 C31 C32 -170.8(5) . . . . ?
Ru1 C30 C31 C33 -47.3(9) . . . . ?
Cu1 P1 C10 C2 -33.0(3) . . . . ?
Cu1 P1 C12 C18 68.6(3) . . . . ?
Cu1 P1 C12 C17 -170.4(4) . . . . ?
Cu1 P1 C12 C16 -46.7(4) . . . . ?
Cu1 P1 C11 C13 -45.2(4) . . . . ?
Cu1 P1 C11 C14 71.8(4) . . . . ?
Cu1 P1 C11 C15 -165.0(4) . . . . ?
P1 C10 C2 N1 -117.6(4) . . . . ?
P1 C10 C2 C3 63.4(5) . . . . ?
N1 C9 C5 C4 -2.0(6) . . . . ?
N1 C9 C5 C6 179.2(4) . . . . ?
N1 C2 C3 C4 -1.2(7) . . . . ?
N3 C19 C20 C21 0.0(7) . . . . ?
N3 C23 C22 C21 0.0(8) . . . . ?
N2 C9 C5 C4 177.0(4) . . . . ?
N2 C9 C5 C6 -1.7(6) . . . . ?
N2 C8 C19 N3 1.2(5) . . . . ?
N2 C8 C19 C20 179.9(4) . . . . ?
N2 C8 C7 C6 -2.4(7) . . . . ?
C9 N1 C2 C10 -178.5(3) . . . . ?
C9 N1 C2 C3 0.5(6) . . . . ?
C9 N2 C8 C19 -174.0(3) . . . . ?
C9 N2 C8 C7 3.3(6) . . . . ?
C9 C5 C4 C3 1.3(6) . . . . ?
C9 C5 C6 C7 2.6(6) . . . . ?
C10 P1 C12 C18 -53.7(4) . . . . ?
C10 P1 C12 C17 67.2(4) . . . . ?
C10 P1 C12 C16 -169.1(4) . . . . ?
C10 P1 C11 C13 76.5(4) . . . . ?
C10 P1 C11 C14 -166.5(4) . . . . ?
C10 P1 C11 C15 -43.3(5) . . . . ?
C10 C2 C3 C4 177.8(4) . . . . ?
C2 N1 C9 N2 -178.0(3) . . . . ?
C2 N1 C9 C5 1.1(6) . . . . ?
C8 N2 C9 N1 177.9(3) . . . . ?
C8 N2 C9 C5 -1.2(6) . . . . ?
C8 C19 C20 C21 -178.6(4) . . . . ?
C8 C7 C6 C5 -0.7(7) . . . . ?
C26 C25 C27 Ru1 -52.2(3) . . . . ?
C26 C25 C27 C29 1.3(6) . . . . ?
C26 C28 C30 Ru1 53.7(4) . . . . ?
C26 C28 C30 C29 0.6(6) . . . . ?
C26 C28 C30 C31 -178.4(4) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C25 C26 C28 Ru1 55.2(3) . . . . ?
C25 C26 C28 C30 1.4(6) . . . . ?
C19 N3 C23 C22 1.3(7) . . . . ?
C19 C8 C7 C6 174.8(4) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C29 C30 C31 C32 -81.2(7) . . . . ?
C29 C30 C31 C33 42.2(8) . . . . ?
C7 C8 C19 N3 -176.1(4) . . . . ?
C7 C8 C19 C20 2.5(7) . . . . ?
C4 C5 C6 C7 -176.0(4) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C6 C5 C4 C3 180.0(4) . . . . ?
C27 C29 C30 Ru1 -55.6(4) . . . . ?
C27 C29 C30 C28 -1.6(6) . . . . ?
C27 C29 C30 C31 177.3(4) . . . . ?
C23 N3 C19 C8 177.4(4) . . . . ?
C23 N3 C19 C20 -1.3(6) . . . . ?
C28 C26 C25 Ru1 -54.5(3) . . . . ?
C28 C26 C25 C27 -2.3(6) . . . . ?
C28 C26 C25 C24 -177.7(4) . . . . ?
C28 C30 C31 C32 97.7(7) . . . . ?
C28 C30 C31 C33 -138.9(6) . . . . ?
C30 C29 C27 Ru1 55.7(4) . . . . ?
C30 C29 C27 C25 0.7(6) . . . . ?
C12 P1 C10 C2 87.3(3) . . . . ?
C12 P1 C11 C13 -171.1(3) . . . . ?
C12 P1 C11 C14 -54.1(4) . . . . ?
C12 P1 C11 C15 69.1(5) . . . . ?
C11 P1 C10 C2 -154.5(3) . . . . ?
C11 P1 C12 C18 -164.0(3) . . . . ?
C11 P1 C12 C17 -43.0(5) . . . . ?
C11 P1 C12 C16 80.7(4) . . . . ?
C24 C25 C27 Ru1 123.2(4) . . . . ?
C24 C25 C27 C29 176.7(4) . . . . ?

_olex2_date_sample_data_collection 2022-04-12
_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 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_JW130
_database_code_depnum_ccdc_archive 'CCDC 2386876'
loop_
_audit_author_name
_audit_author_address
'Jingyun Wu'
;Australian National University
Australia
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H41 Cl Cu N3 P Ru, F6 P'
_chemical_formula_sum            'C32 H41 Cl Cu F6 N3 P2 Ru'
_chemical_formula_weight         843.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   8.3590(17)
_cell_length_b                   10.554(2)
_cell_length_c                   20.422(4)
_cell_angle_alpha                100.97(3)
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                93.89(3)
_cell_volume                     1747.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43947
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         1.026
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7257
_reflns_number_total             7496
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+1.5203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C27(H27), C26(H26), C28(H28), C23(H23), C20(H20), C10(H10),
 C22(H22), C21(H21), C4(H4), C6(H6), C7(H7), C3(H3)
2.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C24(H24a,H24b,H24c), C33(H33a,H33b,H33c), C14(H14a,H14b,
 H14c), C18(H18a,H18b,H18c), C16(H16a,H16b,H16c), C13(H13a,H13b,H13c), C15(H15a,
 H15b,H15c), C17(H17a,H17b,H17c)
;
_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 0.80017(2) 0.35117(2) 0.70440(2) 0.02819(8) Uani 1 1 d . . . . .
Cu1 Cu 0.82307(4) 0.53152(3) 0.83712(2) 0.03254(9) Uani 1 1 d . . . . .
Cl1 Cl 0.92460(8) 0.33826(6) 0.81741(3) 0.03409(14) Uani 1 1 d . . . . .
P1 P 0.74226(9) 0.70012(6) 0.90239(4) 0.03499(15) Uani 1 1 d . . . . .
P2 P 0.41248(11) 0.17805(7) 0.41539(4) 0.04292(18) Uani 1 1 d . . . . .
F6 F 0.4101(2) 0.24999(18) 0.49019(9) 0.0515(4) Uani 1 1 d . . . . .
F1 F 0.4797(3) 0.31230(17) 0.39825(10) 0.0529(5) Uani 1 1 d . . . . .
F4 F 0.3476(3) 0.04436(17) 0.43347(10) 0.0558(5) Uani 1 1 d . . . . .
N3 N 0.9746(3) 0.2410(2) 0.66383(11) 0.0335(4) Uani 1 1 d . . . . .
N2 N 0.9899(3) 0.4919(2) 0.70160(11) 0.0336(4) Uani 1 1 d . . . . .
F2 F 0.5960(3) 0.1499(3) 0.43714(18) 0.0920(10) Uani 1 1 d . . . . .
N1 N 0.9156(3) 0.6553(2) 0.78192(11) 0.0354(5) Uani 1 1 d . . . . .
F5 F 0.2328(3) 0.2094(2) 0.39619(16) 0.0899(9) Uani 1 1 d . . . . .
C29 C 0.5698(3) 0.4278(2) 0.72937(13) 0.0308(5) Uani 1 1 d . . . . .
H29 H 0.544350 0.485854 0.767415 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6204(3) 0.4774(2) 0.67552(13) 0.0320(5) Uani 1 1 d . . . . .
H27 H 0.632358 0.568603 0.678537 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6542(3) 0.3936(2) 0.61626(12) 0.0306(5) Uani 1 1 d . . . . .
C26 C 0.6360(3) 0.2586(2) 0.61510(12) 0.0307(5) Uani 1 1 d . . . . .
H26 H 0.657613 0.200199 0.576408 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5557(3) 0.2911(2) 0.72820(13) 0.0314(5) Uani 1 1 d . . . . .
F3 F 0.4226(7) 0.1074(2) 0.34111(13) 0.1421(19) Uani 1 1 d . . . . .
C28 C 0.5867(3) 0.2076(2) 0.66976(13) 0.0308(5) Uani 1 1 d . . . . .
H28 H 0.574607 0.116491 0.666782 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0870(3) 0.3082(3) 0.63745(14) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.9206(4) 0.7859(3) 0.81351(14) 0.0393(6) Uani 1 1 d . . . . .
C5 C 1.1016(3) 0.7123(3) 0.70712(15) 0.0414(6) Uani 1 1 d . . . . .
C23 C 0.9644(3) 0.1110(3) 0.65141(14) 0.0380(6) Uani 1 1 d . . . . .
H23 H 0.887791 0.064981 0.671031 0.046 Uiso 1 1 calc R U . . .
C20 C 1.1883(4) 0.2433(3) 0.59635(15) 0.0447(6) Uani 1 1 d . . . . .
H20 H 1.265986 0.290741 0.577911 0.054 Uiso 1 1 calc R U . . .
C8 C 1.0933(3) 0.4499(3) 0.65745(14) 0.0386(6) Uani 1 1 d . . . . .
C31 C 0.5078(3) 0.2445(3) 0.78926(13) 0.0343(5) Uani 1 1 d . . . . .
H31 H 0.557291 0.309929 0.830126 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8459(4) 0.8213(3) 0.86875(15) 0.0420(6) Uani 1 1 d . . . . .
H10 H 0.848759 0.910237 0.889371 0.050 Uiso 1 1 calc R U . . .
C9 C 1.0006(3) 0.6207(3) 0.73144(13) 0.0348(5) Uani 1 1 d . . . . .
C22 C 1.0631(4) 0.0420(3) 0.61059(15) 0.0445(6) Uani 1 1 d . . . . .
H22 H 1.053582 -0.050030 0.602064 0.053 Uiso 1 1 calc R U . . .
C21 C 1.1756(4) 0.1094(3) 0.58243(15) 0.0481(7) Uani 1 1 d . . . . .
H21 H 1.243205 0.064031 0.553861 0.058 Uiso 1 1 calc R U . . .
C4 C 1.0990(4) 0.8465(3) 0.73687(16) 0.0456(7) Uani 1 1 d . . . . .
H4 H 1.160542 0.910778 0.721223 0.055 Uiso 1 1 calc R U . . .
C6 C 1.1959(4) 0.6672(3) 0.65876(17) 0.0465(7) Uani 1 1 d . . . . .
H6 H 1.260792 0.726963 0.641513 0.056 Uiso 1 1 calc R U . . .
C7 C 1.1972(4) 0.5351(3) 0.63493(16) 0.0458(7) Uani 1 1 d . . . . .
H7 H 1.267795 0.503677 0.603812 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5650(4) 0.1134(3) 0.79736(16) 0.0436(6) Uani 1 1 d . . . . .
H32A H 0.509110 0.045656 0.760389 0.065 Uiso 1 1 calc R U . . .
H32B H 0.540578 0.094628 0.840436 0.065 Uiso 1 1 calc R U . . .
H32C H 0.682116 0.115631 0.796466 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7162(3) 0.4461(3) 0.55997(14) 0.0365(5) Uani 1 1 d . . . . .
H24A H 0.785050 0.527016 0.578512 0.055 Uiso 1 1 calc R U . . .
H24B H 0.624502 0.462875 0.528912 0.055 Uiso 1 1 calc R U . . .
H24C H 0.779388 0.382644 0.535705 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5239(4) 0.7353(3) 0.89280(16) 0.0441(6) Uani 1 1 d . . . . .
C12 C 0.8365(4) 0.7237(3) 0.99255(14) 0.0399(6) Uani 1 1 d . . . . .
C33 C 0.3230(3) 0.2422(3) 0.78553(15) 0.0424(6) Uani 1 1 d . . . . .
H33A H 0.290472 0.329262 0.784213 0.064 Uiso 1 1 calc R U . . .
H33B H 0.289411 0.214347 0.825261 0.064 Uiso 1 1 calc R U . . .
H33C H 0.271244 0.181560 0.744735 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0110(4) 0.8821(3) 0.78634(16) 0.0450(7) Uani 1 1 d . . . . .
H3 H 1.007151 0.971639 0.804137 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4875(5) 0.8561(3) 0.9414(2) 0.0599(9) Uani 1 1 d . . . . .
H14A H 0.497389 0.839407 0.987297 0.090 Uiso 1 1 calc R U . . .
H14B H 0.377109 0.876765 0.928058 0.090 Uiso 1 1 calc R U . . .
H14C H 0.564704 0.929350 0.940039 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7472(4) 0.6297(3) 1.02718(15) 0.0458(7) Uani 1 1 d . . . . .
H18A H 0.639665 0.657470 1.033398 0.069 Uiso 1 1 calc R U . . .
H18B H 0.808965 0.628991 1.071170 0.069 Uiso 1 1 calc R U . . .
H18C H 0.735735 0.542277 0.999168 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8467(5) 0.8626(3) 1.03441(16) 0.0532(8) Uani 1 1 d . . . . .
H16A H 0.894915 0.923486 1.010002 0.080 Uiso 1 1 calc R U . . .
H16B H 0.914069 0.867721 1.077875 0.080 Uiso 1 1 calc R U . . .
H16C H 0.737708 0.884942 1.041956 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4835(4) 0.7575(3) 0.82050(18) 0.0525(8) Uani 1 1 d . . . . .
H13A H 0.542383 0.838504 0.816360 0.079 Uiso 1 1 calc R U . . .
H13B H 0.366789 0.763176 0.810369 0.079 Uiso 1 1 calc R U . . .
H13C H 0.515666 0.685105 0.788728 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4163(4) 0.6177(3) 0.90118(18) 0.0498(7) Uani 1 1 d . . . . .
H15A H 0.443210 0.539549 0.871835 0.075 Uiso 1 1 calc R U . . .
H15B H 0.302323 0.630627 0.888892 0.075 Uiso 1 1 calc R U . . .
H15C H 0.434561 0.607583 0.948185 0.075 Uiso 1 1 calc R U . . .
C17 C 1.0108(4) 0.6869(3) 0.98913(16) 0.0498(7) Uani 1 1 d . . . . .
H17A H 1.008036 0.598143 0.963394 0.075 Uiso 1 1 calc R U . . .
H17B H 1.066650 0.692302 1.034866 0.075 Uiso 1 1 calc R U . . .
H17C H 1.068686 0.746736 0.966964 0.075 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 Cu1 2.9770(11) . ?
Ru1 Cl1 2.4423(9) . ?
Ru1 N3 2.081(2) . ?
Ru1 N2 2.112(2) . ?
Ru1 C29 2.219(3) . ?
Ru1 C27 2.175(2) . ?
Ru1 C25 2.182(2) . ?
Ru1 C26 2.163(3) . ?
Ru1 C30 2.237(3) . ?
Ru1 C28 2.211(3) . ?
Cu1 Cl1 2.2472(9) . ?
Cu1 P1 2.2102(10) . ?
Cu1 N1 2.053(2) . ?
P1 C10 1.786(3) . ?
P1 C11 1.881(3) . ?
P1 C12 1.873(3) . ?
P2 F6 1.5743(19) . ?
P2 F1 1.6047(19) . ?
P2 F4 1.6017(19) . ?
P2 F2 1.606(3) . ?
P2 F5 1.578(3) . ?
P2 F3 1.573(2) . ?
N3 C19 1.362(4) . ?
N3 C23 1.342(4) . ?
N2 C8 1.360(4) . ?
N2 C9 1.372(4) . ?
N1 C2 1.402(4) . ?
N1 C9 1.333(4) . ?
C29 H29 0.9500 . ?
C29 C27 1.403(4) . ?
C29 C30 1.435(3) . ?
C27 H27 0.9500 . ?
C27 C25 1.428(4) . ?
C25 C26 1.417(3) . ?
C25 C24 1.500(4) . ?
C26 H26 0.9500 . ?
C26 C28 1.421(4) . ?
C30 C28 1.405(4) . ?
C30 C31 1.513(4) . ?
C28 H28 0.9500 . ?
C19 C20 1.389(4) . ?
C19 C8 1.469(4) . ?
C2 C10 1.360(4) . ?
C2 C3 1.458(4) . ?
C5 C9 1.439(4) . ?
C5 C4 1.435(5) . ?
C5 C6 1.375(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C8 C7 1.388(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.526(4) . ?
C31 C33 1.535(4) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.335(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 C14 1.533(4) . ?
C11 C13 1.539(5) . ?
C11 C15 1.532(4) . ?
C12 C18 1.530(4) . ?
C12 C16 1.541(4) . ?
C12 C17 1.539(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C3 H3 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
Cl1 Ru1 Cu1 47.75(2) . . ?
N3 Ru1 Cu1 129.34(7) . . ?
N3 Ru1 Cl1 89.61(7) . . ?
N3 Ru1 N2 76.73(9) . . ?
N3 Ru1 C29 164.78(9) . . ?
N3 Ru1 C27 140.07(9) . . ?
N3 Ru1 C25 103.69(9) . . ?
N3 Ru1 C26 86.60(9) . . ?
N3 Ru1 C30 130.72(9) . . ?
N3 Ru1 C28 98.72(9) . . ?
N2 Ru1 Cu1 76.48(7) . . ?
N2 Ru1 Cl1 88.65(7) . . ?
N2 Ru1 C29 115.63(9) . . ?
N2 Ru1 C27 90.94(9) . . ?
N2 Ru1 C25 92.88(9) . . ?
N2 Ru1 C26 122.03(9) . . ?
N2 Ru1 C30 152.54(9) . . ?
N2 Ru1 C28 159.92(9) . . ?
C29 Ru1 Cu1 64.64(7) . . ?
C29 Ru1 Cl1 99.17(7) . . ?
C29 Ru1 C30 37.56(9) . . ?
C27 Ru1 Cu1 82.22(7) . . ?
C27 Ru1 Cl1 128.46(7) . . ?
C27 Ru1 C29 37.23(10) . . ?
C27 Ru1 C25 38.27(10) . . ?
C27 Ru1 C30 68.21(10) . . ?
C27 Ru1 C28 80.03(9) . . ?
C25 Ru1 Cu1 119.83(7) . . ?
C25 Ru1 Cl1 166.61(7) . . ?
C25 Ru1 C29 68.21(10) . . ?
C25 Ru1 C30 81.75(10) . . ?
C25 Ru1 C28 68.94(10) . . ?
C26 Ru1 Cu1 143.90(7) . . ?
C26 Ru1 Cl1 147.05(7) . . ?
C26 Ru1 C29 79.26(10) . . ?
C26 Ru1 C27 67.90(10) . . ?
C26 Ru1 C25 38.07(9) . . ?
C26 Ru1 C30 67.77(10) . . ?
C26 Ru1 C28 37.90(9) . . ?
C30 Ru1 Cu1 82.90(7) . . ?
C30 Ru1 Cl1 90.78(7) . . ?
C28 Ru1 Cu1 119.42(7) . . ?
C28 Ru1 Cl1 111.03(7) . . ?
C28 Ru1 C29 66.57(9) . . ?
C28 Ru1 C30 36.83(9) . . ?
Cl1 Cu1 Ru1 53.56(3) . . ?
P1 Cu1 Ru1 150.57(3) . . ?
P1 Cu1 Cl1 153.81(3) . . ?
N1 Cu1 Ru1 80.22(7) . . ?
N1 Cu1 Cl1 111.63(7) . . ?
N1 Cu1 P1 88.84(7) . . ?
Cu1 Cl1 Ru1 78.69(4) . . ?
C10 P1 Cu1 96.33(11) . . ?
C10 P1 C11 105.08(15) . . ?
C10 P1 C12 105.51(14) . . ?
C11 P1 Cu1 120.81(10) . . ?
C12 P1 Cu1 113.01(10) . . ?
C12 P1 C11 113.00(14) . . ?
F6 P2 F1 89.24(11) . . ?
F6 P2 F4 90.21(11) . . ?
F6 P2 F2 88.34(15) . . ?
F6 P2 F5 89.87(15) . . ?
F1 P2 F2 89.00(12) . . ?
F4 P2 F1 179.12(13) . . ?
F4 P2 F2 90.29(12) . . ?
F5 P2 F1 90.37(13) . . ?
F5 P2 F4 90.33(13) . . ?
F5 P2 F2 178.10(18) . . ?
F3 P2 F6 177.7(2) . . ?
F3 P2 F1 89.75(13) . . ?
F3 P2 F4 90.77(13) . . ?
F3 P2 F2 89.5(2) . . ?
F3 P2 F5 92.2(2) . . ?
C19 N3 Ru1 114.69(18) . . ?
C23 N3 Ru1 124.33(19) . . ?
C23 N3 C19 119.7(2) . . ?
C8 N2 Ru1 113.81(18) . . ?
C8 N2 C9 119.6(2) . . ?
C9 N2 Ru1 125.75(18) . . ?
C2 N1 Cu1 112.64(18) . . ?
C9 N1 Cu1 124.98(18) . . ?
C9 N1 C2 120.2(2) . . ?
Ru1 C29 H29 132.2 . . ?
C27 C29 Ru1 69.71(14) . . ?
C27 C29 H29 119.3 . . ?
C27 C29 C30 121.4(2) . . ?
C30 C29 Ru1 71.93(14) . . ?
C30 C29 H29 119.3 . . ?
Ru1 C27 H27 128.8 . . ?
C29 C27 Ru1 73.06(14) . . ?
C29 C27 H27 119.4 . . ?
C29 C27 C25 121.3(2) . . ?
C25 C27 Ru1 71.11(14) . . ?
C25 C27 H27 119.4 . . ?
C27 C25 Ru1 70.62(14) . . ?
C27 C25 C24 121.5(2) . . ?
C26 C25 Ru1 70.23(14) . . ?
C26 C25 C27 116.7(2) . . ?
C26 C25 C24 121.6(2) . . ?
C24 C25 Ru1 126.46(18) . . ?
Ru1 C26 H26 129.1 . . ?
C25 C26 Ru1 71.70(14) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C28 122.3(2) . . ?
C28 C26 Ru1 72.90(14) . . ?
C28 C26 H26 118.8 . . ?
C29 C30 Ru1 70.51(14) . . ?
C29 C30 C31 118.7(2) . . ?
C28 C30 Ru1 70.57(15) . . ?
C28 C30 C29 117.7(2) . . ?
C28 C30 C31 123.6(2) . . ?
C31 C30 Ru1 130.29(18) . . ?
Ru1 C28 H28 131.2 . . ?
C26 C28 Ru1 69.20(14) . . ?
C26 C28 H28 119.8 . . ?
C30 C28 Ru1 72.60(14) . . ?
C30 C28 C26 120.5(2) . . ?
C30 C28 H28 119.8 . . ?
N3 C19 C20 120.6(3) . . ?
N3 C19 C8 115.0(2) . . ?
C20 C19 C8 124.3(3) . . ?
N1 C2 C3 118.1(3) . . ?
C10 C2 N1 120.8(2) . . ?
C10 C2 C3 121.0(3) . . ?
C4 C5 C9 116.7(3) . . ?
C6 C5 C9 119.1(3) . . ?
C6 C5 C4 124.2(3) . . ?
N3 C23 H23 119.2 . . ?
N3 C23 C22 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
N2 C8 C19 114.2(2) . . ?
N2 C8 C7 122.1(3) . . ?
C7 C8 C19 123.7(3) . . ?
C30 C31 H31 107.7 . . ?
C30 C31 C32 114.3(2) . . ?
C30 C31 C33 108.0(2) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 111.1(2) . . ?
C33 C31 H31 107.7 . . ?
P1 C10 H10 120.1 . . ?
C2 C10 P1 119.8(2) . . ?
C2 C10 H10 120.1 . . ?
N2 C9 C5 119.1(3) . . ?
N1 C9 N2 118.0(2) . . ?
N1 C9 C5 122.9(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C11 P1 114.5(2) . . ?
C14 C11 C13 108.0(3) . . ?
C13 C11 P1 106.0(2) . . ?
C15 C11 P1 109.8(2) . . ?
C15 C11 C14 109.3(3) . . ?
C15 C11 C13 109.1(3) . . ?
C18 C12 P1 109.3(2) . . ?
C18 C12 C16 109.8(3) . . ?
C18 C12 C17 109.1(3) . . ?
C16 C12 P1 116.0(2) . . ?
C17 C12 P1 104.7(2) . . ?
C17 C12 C16 107.7(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 N3 C19 C20 -166.1(2) . . . . ?
Ru1 N3 C19 C8 15.5(3) . . . . ?
Ru1 N3 C23 C22 164.8(2) . . . . ?
Ru1 N2 C8 C19 -19.0(3) . . . . ?
Ru1 N2 C8 C7 162.3(2) . . . . ?
Ru1 N2 C9 N1 21.2(3) . . . . ?
Ru1 N2 C9 C5 -158.57(19) . . . . ?
Ru1 C29 C27 C25 54.5(2) . . . . ?
Ru1 C29 C30 C28 -54.2(2) . . . . ?
Ru1 C29 C30 C31 126.0(2) . . . . ?
Ru1 C27 C25 C26 54.64(19) . . . . ?
Ru1 C27 C25 C24 -121.5(2) . . . . ?
Ru1 C25 C26 C28 54.8(2) . . . . ?
Ru1 C26 C28 C30 53.5(2) . . . . ?
Ru1 C30 C28 C26 -52.0(2) . . . . ?
Ru1 C30 C31 C32 -66.7(3) . . . . ?
Ru1 C30 C31 C33 169.04(19) . . . . ?
Cu1 P1 C10 C2 7.5(3) . . . . ?
Cu1 P1 C11 C14 -179.6(2) . . . . ?
Cu1 P1 C11 C13 -60.6(2) . . . . ?
Cu1 P1 C11 C15 57.1(2) . . . . ?
Cu1 P1 C12 C18 -79.9(2) . . . . ?
Cu1 P1 C12 C16 155.3(2) . . . . ?
Cu1 P1 C12 C17 36.8(2) . . . . ?
Cu1 N1 C2 C10 -10.1(3) . . . . ?
Cu1 N1 C2 C3 168.6(2) . . . . ?
Cu1 N1 C9 N2 18.7(3) . . . . ?
Cu1 N1 C9 C5 -161.5(2) . . . . ?
N3 C19 C20 C21 -0.4(4) . . . . ?
N3 C19 C8 N2 2.6(3) . . . . ?
N3 C19 C8 C7 -178.7(3) . . . . ?
N3 C23 C22 C21 0.5(4) . . . . ?
N2 C8 C7 C6 0.5(4) . . . . ?
N1 C2 C10 P1 0.9(4) . . . . ?
N1 C2 C3 C4 -6.1(4) . . . . ?
C29 C27 C25 Ru1 -55.4(2) . . . . ?
C29 C27 C25 C26 -0.8(3) . . . . ?
C29 C27 C25 C24 -176.9(2) . . . . ?
C29 C30 C28 Ru1 54.2(2) . . . . ?
C29 C30 C28 C26 2.2(4) . . . . ?
C29 C30 C31 C32 -154.7(2) . . . . ?
C29 C30 C31 C33 81.1(3) . . . . ?
C27 C29 C30 Ru1 51.2(2) . . . . ?
C27 C29 C30 C28 -3.0(4) . . . . ?
C27 C29 C30 C31 177.2(2) . . . . ?
C27 C25 C26 Ru1 -54.83(19) . . . . ?
C27 C25 C26 C28 0.0(4) . . . . ?
C25 C26 C28 Ru1 -54.3(2) . . . . ?
C25 C26 C28 C30 -0.8(4) . . . . ?
C30 C29 C27 Ru1 -52.2(2) . . . . ?
C30 C29 C27 C25 2.3(4) . . . . ?
C28 C30 C31 C32 25.6(4) . . . . ?
C28 C30 C31 C33 -98.7(3) . . . . ?
C19 N3 C23 C22 -1.8(4) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C19 C8 C7 C6 -178.1(3) . . . . ?
C2 N1 C9 N2 -179.1(2) . . . . ?
C2 N1 C9 C5 0.7(4) . . . . ?
C5 C4 C3 C2 2.6(5) . . . . ?
C5 C6 C7 C8 4.3(5) . . . . ?
C23 N3 C19 C20 1.7(4) . . . . ?
C23 N3 C19 C8 -176.7(2) . . . . ?
C23 C22 C21 C20 0.9(5) . . . . ?
C20 C19 C8 N2 -175.8(3) . . . . ?
C20 C19 C8 C7 2.9(4) . . . . ?
C8 N2 C9 N1 -169.7(2) . . . . ?
C8 N2 C9 C5 10.5(4) . . . . ?
C8 C19 C20 C21 177.9(3) . . . . ?
C31 C30 C28 Ru1 -126.1(2) . . . . ?
C31 C30 C28 C26 -178.0(2) . . . . ?
C10 P1 C11 C14 -72.5(3) . . . . ?
C10 P1 C11 C13 46.5(2) . . . . ?
C10 P1 C11 C15 164.2(2) . . . . ?
C10 P1 C12 C18 176.1(2) . . . . ?
C10 P1 C12 C16 51.3(3) . . . . ?
C10 P1 C12 C17 -67.2(2) . . . . ?
C10 C2 C3 C4 172.5(3) . . . . ?
C9 N2 C8 C19 170.7(2) . . . . ?
C9 N2 C8 C7 -8.0(4) . . . . ?
C9 N1 C2 C10 -174.3(3) . . . . ?
C9 N1 C2 C3 4.4(4) . . . . ?
C9 C5 C4 C3 2.4(4) . . . . ?
C9 C5 C6 C7 -1.7(4) . . . . ?
C4 C5 C9 N2 175.6(2) . . . . ?
C4 C5 C9 N1 -4.2(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C6 C5 C9 N2 -5.7(4) . . . . ?
C6 C5 C9 N1 174.5(3) . . . . ?
C6 C5 C4 C3 -176.2(3) . . . . ?
C24 C25 C26 Ru1 121.3(2) . . . . ?
C24 C25 C26 C28 176.2(2) . . . . ?
C11 P1 C10 C2 -116.8(3) . . . . ?
C11 P1 C12 C18 61.8(2) . . . . ?
C11 P1 C12 C16 -63.0(3) . . . . ?
C11 P1 C12 C17 178.54(19) . . . . ?
C12 P1 C10 C2 123.6(3) . . . . ?
C12 P1 C11 C14 42.0(3) . . . . ?
C12 P1 C11 C13 161.03(19) . . . . ?
C12 P1 C11 C15 -81.3(2) . . . . ?
C3 C2 C10 P1 -177.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
