#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:12:19 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717238
loop_
_publ_author_name
'Wu, Jingyun'
'Stevens, Michael A.'
'Gardiner, Michael G.'
'Colebatch, Annie L.'
_publ_section_title
;
 Ruthenium, copper and ruthenium-copper complexes of an unsymmetrical
 phosphino pyridyl 1,8-naphthyridine PNNN ligand.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18037
_journal_page_last               18046
_journal_paper_doi               10.1039/d4dt02755h
_journal_volume                  53
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.97(3)
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                93.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3590(17)
_cell_length_b                   10.554(2)
_cell_length_c                   20.422(4)
_cell_measurement_reflns_used    842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      3.27
_cell_volume                     1747.1(6)
_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)'
_diffrn_ambient_temperature      100(2)
_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_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_standards_number         0
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.604
_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
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.093
_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_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0388
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7257
_reflns_number_total             7496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02755h2.cif
_cod_data_source_block           JW130
_cod_depositor_comments
'Adding full bibliography for 7717232--7717238.cif.'
_cod_database_code               7717238
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80017(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 . . .
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'
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_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_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) . . . . ?
