#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:26:39 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133886.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_7133886
loop_
_publ_author_name
'Fayafrou, Oussama'
'Lognon, Elise'
'Duhayon, Carine'
'Sortais, Jean-Baptiste'
'Monari, Antonio'
'Baslé, Olivier'
'Canac, Yves'
_publ_section_title
;
 Photoluminescent ruthenium(II) bipyridyl complexes containing phosphonium
 ylide ligands.
;
_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13602
_journal_page_last               13605
_journal_paper_doi               10.1039/d4cc05050a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C38 H32 N5 P Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C39 H34 Cl2 F12 N5 P3 Ru'
_chemical_formula_weight         1065.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.3000(10)
_cell_angle_beta                 110.3110(10)
_cell_angle_gamma                92.4300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.98120(10)
_cell_length_b                   13.88640(10)
_cell_length_c                   14.5882(2)
_cell_measurement_reflns_used    74827
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.46
_cell_measurement_theta_min      3.17
_cell_volume                     2259.26(4)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_unetI/netI     1.130
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            126017
_diffrn_reflns_theta_full        75.602
_diffrn_reflns_theta_max         71.889
_diffrn_reflns_theta_min         3.206
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.665
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.007
_refine_diff_density_max         2.27
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9579
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.0055565
_refine_ls_shift/su_mean         0.0007261
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.15P)² + 9.05P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2065
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2065
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8193
_reflns_number_total             9706
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_scale          1.704(15)
_cod_data_source_file            d4cc05050a2.cif
_cod_data_source_block           YC040422-RuBiPy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133882--7133886.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7133886
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0728
_reflns_number_all               8831
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.74621(3) 0.22777(2) 0.45971(3) 0.0307 1.0000 Uani . . . . . .
P1 P 0.68368(12) 0.22566(10) 0.23252(10) 0.0399 1.0000 Uani . . . . . .
P2 P 0.70164(15) -0.21980(12) 0.22732(13) 0.0535 1.0000 Uani . . . . . .
P3 P 0.23645(13) 0.33003(10) 0.32375(13) 0.0477 1.0000 Uani . . . . . .
C1 C 0.7855(5) 0.1764(4) 0.3319(4) 0.0400 1.0000 Uani . . . . . .
C2 C 0.6464(4) 0.3383(4) 0.2849(4) 0.0383 1.0000 Uani . . . . . .
C3 C 0.6065(5) 0.4146(4) 0.2311(4) 0.0441 1.0000 Uani . . . . . .
C4 C 0.5799(5) 0.4980(4) 0.2772(5) 0.0476 1.0000 Uani . . . . . .
C5 C 0.5962(5) 0.5016(4) 0.3749(5) 0.0439 1.0000 Uani . . . . . .
C6 C 0.6385(4) 0.4228(3) 0.4249(4) 0.0387 1.0000 Uani . . . . . .
C7 C 0.9868(5) 0.3408(4) 0.4940(5) 0.0444 1.0000 Uani . . . . . .
C8 C 1.0881(5) 0.4013(4) 0.5465(5) 0.0532 1.0000 Uani . . . . . .
C9 C 1.0979(5) 0.4475(5) 0.6371(6) 0.0587 1.0000 Uani . . . . . .
C10 C 1.0068(5) 0.4316(4) 0.6720(5) 0.0496 1.0000 Uani . . . . . .
C11 C 0.9077(5) 0.3694(4) 0.6172(4) 0.0382 1.0000 Uani . . . . . .
C12 C 0.8072(5) 0.3486(3) 0.6502(4) 0.0350 1.0000 Uani . . . . . .
C13 C 0.7978(6) 0.3933(4) 0.7358(4) 0.0472 1.0000 Uani . . . . . .
C14 C 0.6949(6) 0.3732(4) 0.7564(5) 0.0524 1.0000 Uani . . . . . .
C15 C 0.6060(6) 0.3087(4) 0.6927(5) 0.0484 1.0000 Uani . . . . . .
C16 C 0.6200(5) 0.2661(4) 0.6087(4) 0.0395 1.0000 Uani . . . . . .
C17 C 0.9379(5) 0.1078(4) 0.5835(4) 0.0396 1.0000 Uani . . . . . .
C18 C 0.9857(5) 0.0241(4) 0.6189(5) 0.0465 1.0000 Uani . . . . . .
C19 C 0.9141(5) -0.0633(4) 0.5889(5) 0.0458 1.0000 Uani . . . . . .
C20 C 0.7989(5) -0.0628(4) 0.5249(4) 0.0409 1.0000 Uani . . . . . .
C21 C 0.7551(4) 0.0233(3) 0.4920(4) 0.0337 1.0000 Uani . . . . . .
C22 C 0.6309(4) 0.0329(3) 0.4300(4) 0.0324 1.0000 Uani . . . . . .
C23 C 0.5457(5) -0.0447(4) 0.3943(4) 0.0396 1.0000 Uani . . . . . .
C24 C 0.4277(5) -0.0283(4) 0.3455(4) 0.0423 1.0000 Uani . . . . . .
C25 C 0.3974(5) 0.0671(4) 0.3340(4) 0.0399 1.0000 Uani . . . . . .
C26 C 0.4880(4) 0.1408(4) 0.3675(4) 0.0369 1.0000 Uani . . . . . .
C27 C 0.5474(5) 0.1496(4) 0.1749(4) 0.0432 1.0000 Uani . . . . . .
C28 C 0.4375(6) 0.1902(5) 0.1432(5) 0.0535 1.0000 Uani . . . . . .
C29 C 0.3341(6) 0.1286(6) 0.0940(5) 0.0623 1.0000 Uani . . . . . .
C30 C 0.3407(7) 0.0306(6) 0.0771(5) 0.0689 1.0000 Uani . . . . . .
C31 C 0.4518(7) -0.0085(5) 0.1084(6) 0.0665 1.0000 Uani . . . . . .
C32 C 0.5535(6) 0.0505(5) 0.1564(5) 0.0552 1.0000 Uani . . . . . .
C33 C 0.7363(5) 0.2550(5) 0.1361(5) 0.0506 1.0000 Uani . . . . . .
C34 C 0.8552(7) 0.2886(9) 0.1603(6) 0.0946 1.0000 Uani . . . . . .
C35 C 0.8980(8) 0.3091(12) 0.0864(7) 0.1361 1.0000 Uani . . . . . .
C36 C 0.8252(8) 0.2914(9) -0.0096(6) 0.0975 1.0000 Uani . . . . . .
C37 C 0.7068(7) 0.2617(7) -0.0347(5) 0.0707 1.0000 Uani . . . . . .
C38 C 0.6627(6) 0.2431(5) 0.0389(5) 0.0521 1.0000 Uani . . . . . .
C40 C 0.7543(10) 0.6109(8) -0.0110(9) 0.0448 0.5000 Uani . . . . . .
N1 N 0.6643(4) 0.3412(3) 0.3821(3) 0.0359 1.0000 Uani . . . . . .
N2 N 0.8979(4) 0.3237(3) 0.5277(3) 0.0356 1.0000 Uani . . . . . .
N3 N 0.7194(4) 0.2848(3) 0.5872(3) 0.0346 1.0000 Uani . . . . . .
N4 N 0.8245(4) 0.1091(3) 0.5217(3) 0.0334 1.0000 Uani . . . . . .
N5 N 0.6038(4) 0.1256(3) 0.4137(3) 0.0310 1.0000 Uani . . . . . .
F1 F 0.5638(4) -0.2031(5) 0.2019(4) 0.0979 1.0000 Uani . . . . . .
F2 F 0.6944(6) -0.1884(4) 0.1260(4) 0.0986 1.0000 Uani . . . . . .
F3 F 0.7319(4) -0.1100(3) 0.2754(4) 0.0816 1.0000 Uani . . . . . .
F4 F 0.8386(4) -0.2346(4) 0.2551(5) 0.1020 1.0000 Uani . . . . . .
F5 F 0.6999(6) -0.2523(4) 0.3307(4) 0.0948 1.0000 Uani . . . . . .
F6 F 0.6726(6) -0.3304(4) 0.1834(4) 0.1043 1.0000 Uani . . . . . .
F7 F 0.3055(4) 0.2791(3) 0.4201(3) 0.0631 1.0000 Uani . . . . . .
F8 F 0.1134(4) 0.3069(4) 0.3407(4) 0.0857 1.0000 Uani . . . . . .
F9 F 0.2146(4) 0.2280(3) 0.2582(3) 0.0654 1.0000 Uani . . . . . .
F10 F 0.1680(4) 0.3803(3) 0.2276(3) 0.0715 1.0000 Uani . . . . . .
F11 F 0.3593(3) 0.3499(3) 0.3064(4) 0.0694 1.0000 Uani . . . . . .
F12 F 0.2583(4) 0.4313(3) 0.3896(3) 0.0739 1.0000 Uani . . . . . .
Cl1 Cl 0.8777(4) 0.1247(5) 0.8038(4) 0.1014 0.5000 Uani . . . . . .
Cl2 Cl 1.0245(8) -0.0400(6) 0.8677(5) 0.1408 0.5000 Uani . . . . . .
Cl3 Cl 0.8982(3) 0.5651(4) 0.0280(2) 0.0730 0.5000 Uani . . . . . .
Cl4 Cl 0.6430(2) 0.5211(2) -0.01932(18) 0.0424 0.5000 Uani . . . . . .
H11 H 0.8669 0.1981 0.3393 0.0492 1.0000 Uiso R . . . . .
H12 H 0.7776 0.1058 0.3200 0.0491 1.0000 Uiso R . . . . .
H31 H 0.5975 0.4096 0.1647 0.0529 1.0000 Uiso R . . . . .
H41 H 0.5507 0.5497 0.2422 0.0549 1.0000 Uiso R . . . . .
H51 H 0.5805 0.5576 0.4087 0.0530 1.0000 Uiso R . . . . .
H61 H 0.6511 0.4268 0.4925 0.0458 1.0000 Uiso R . . . . .
H71 H 0.9808 0.3094 0.4332 0.0519 1.0000 Uiso R . . . . .
H81 H 1.1487 0.4107 0.5207 0.0642 1.0000 Uiso R . . . . .
H91 H 1.1651 0.4884 0.6745 0.0709 1.0000 Uiso R . . . . .
H101 H 1.0113 0.4633 0.7318 0.0570 1.0000 Uiso R . . . . .
H131 H 0.8597 0.4363 0.7788 0.0538 1.0000 Uiso R . . . . .
H141 H 0.6877 0.4026 0.8137 0.0629 1.0000 Uiso R . . . . .
H151 H 0.5366 0.2945 0.7052 0.0562 1.0000 Uiso R . . . . .
H161 H 0.5600 0.2224 0.5653 0.0459 1.0000 Uiso R . . . . .
H171 H 0.9859 0.1663 0.6041 0.0470 1.0000 Uiso R . . . . .
H181 H 1.0643 0.0254 0.6624 0.0550 1.0000 Uiso R . . . . .
H191 H 0.9445 -0.1211 0.6112 0.0560 1.0000 Uiso R . . . . .
H201 H 0.7506 -0.1207 0.5036 0.0479 1.0000 Uiso R . . . . .
H231 H 0.5676 -0.1079 0.4030 0.0483 1.0000 Uiso R . . . . .
H241 H 0.3693 -0.0803 0.3219 0.0511 1.0000 Uiso R . . . . .
H251 H 0.3183 0.0802 0.3042 0.0479 1.0000 Uiso R . . . . .
H261 H 0.4684 0.2046 0.3580 0.0419 1.0000 Uiso R . . . . .
H281 H 0.4335 0.2563 0.1556 0.0621 1.0000 Uiso R . . . . .
H291 H 0.2606 0.1550 0.0716 0.0730 1.0000 Uiso R . . . . .
H301 H 0.2706 -0.0097 0.0451 0.0831 1.0000 Uiso R . . . . .
H311 H 0.4559 -0.0748 0.0952 0.0790 1.0000 Uiso R . . . . .
H321 H 0.6278 0.0239 0.1763 0.0651 1.0000 Uiso R . . . . .
H341 H 0.9063 0.2984 0.2264 0.1169 1.0000 Uiso R . . . . .
H351 H 0.9775 0.3345 0.1039 0.1610 1.0000 Uiso R . . . . .
H361 H 0.8566 0.3002 -0.0595 0.1229 1.0000 Uiso R . . . . .
H371 H 0.6556 0.2534 -0.1010 0.0861 1.0000 Uiso R . . . . .
H381 H 0.5821 0.2215 0.0227 0.0650 1.0000 Uiso R . . . . .
H401 H 0.7417 0.6275 -0.0757 0.0544 0.5000 Uiso R . . . . .
H402 H 0.7535 0.6654 0.0329 0.0549 0.5000 Uiso R . . . . .
C39 C 1.0163(15) 0.0892(15) 0.8772(13) 0.0855 0.5000 Uani . . . . . .
H391 H 1.0216 0.1097 0.9443 0.1191 0.5000 Uiso R . . . . .
H392 H 1.0798 0.1216 0.8627 0.1191 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Ru1 . N1 . 87.30(19) yes
C1 . Ru1 . N2 . 97.79(19) yes
N1 . Ru1 . N2 . 87.75(16) yes
C1 . Ru1 . N3 . 175.73(18) yes
N1 . Ru1 . N3 . 92.19(16) yes
N2 . Ru1 . N3 . 77.95(17) yes
C1 . Ru1 . N4 . 87.06(18) yes
N1 . Ru1 . N4 . 174.03(16) yes
N2 . Ru1 . N4 . 94.96(16) yes
N3 . Ru1 . N4 . 93.57(16) yes
C1 . Ru1 . N5 . 87.99(19) yes
N1 . Ru1 . N5 . 99.30(15) yes
N2 . Ru1 . N5 . 171.12(16) yes
N3 . Ru1 . N5 . 96.27(16) yes
N4 . Ru1 . N5 . 78.54(16) yes
C1 . P1 . C2 . 105.6(3) yes
C1 . P1 . C27 . 112.7(3) yes
C2 . P1 . C27 . 107.4(3) yes
C1 . P1 . C33 . 116.6(3) yes
C2 . P1 . C33 . 107.1(3) yes
C27 . P1 . C33 . 106.9(3) yes
F1 . P2 . F2 . 89.7(3) yes
F1 . P2 . F3 . 88.1(3) yes
F2 . P2 . F3 . 90.4(3) yes
F1 . P2 . F4 . 178.5(4) yes
F2 . P2 . F4 . 91.2(4) yes
F3 . P2 . F4 . 90.7(3) yes
F1 . P2 . F5 . 86.6(3) yes
F2 . P2 . F5 . 176.3(4) yes
F3 . P2 . F5 . 89.9(3) yes
F4 . P2 . F5 . 92.5(4) yes
F1 . P2 . F6 . 92.2(4) yes
F2 . P2 . F6 . 91.7(3) yes
F3 . P2 . F6 . 177.8(3) yes
F4 . P2 . F6 . 88.9(3) yes
F5 . P2 . F6 . 87.9(3) yes
F7 . P3 . F8 . 89.4(3) yes
F7 . P3 . F9 . 89.8(2) yes
F8 . P3 . F9 . 88.9(2) yes
F7 . P3 . F10 . 179.7(3) yes
F8 . P3 . F10 . 90.8(3) yes
F9 . P3 . F10 . 89.9(2) yes
F7 . P3 . F11 . 89.9(2) yes
F8 . P3 . F11 . 178.4(3) yes
F9 . P3 . F11 . 89.7(2) yes
F10 . P3 . F11 . 89.9(3) yes
F7 . P3 . F12 . 89.8(2) yes
F8 . P3 . F12 . 91.0(3) yes
F9 . P3 . F12 . 179.6(3) yes
F10 . P3 . F12 . 90.4(2) yes
F11 . P3 . F12 . 90.4(3) yes
Ru1 . C1 . P1 . 106.4(3) yes
Ru1 . C1 . H11 . 110.7 no
P1 . C1 . H11 . 109.9 no
Ru1 . C1 . H12 . 112.0 no
P1 . C1 . H12 . 110.3 no
H11 . C1 . H12 . 107.6 no
P1 . C2 . C3 . 123.0(4) yes
P1 . C2 . N1 . 113.8(4) yes
C3 . C2 . N1 . 123.2(5) yes
C2 . C3 . C4 . 119.0(6) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 121.0 no
C3 . C4 . C5 . 118.4(5) yes
C3 . C4 . H41 . 120.8 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 119.5(5) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . N1 . 123.4(5) yes
C5 . C6 . H61 . 118.6 no
N1 . C6 . H61 . 118.0 no
C8 . C7 . N2 . 123.1(6) yes
C8 . C7 . H71 . 118.5 no
N2 . C7 . H71 . 118.4 no
C7 . C8 . C9 . 118.8(6) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 120.8 no
C8 . C9 . C10 . 118.7(6) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 120.3(6) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 120.1 no
C10 . C11 . C12 . 123.3(5) yes
C10 . C11 . N2 . 121.0(5) yes
C12 . C11 . N2 . 115.7(4) yes
C11 . C12 . C13 . 123.8(5) yes
C11 . C12 . N3 . 114.6(4) yes
C13 . C12 . N3 . 121.5(5) yes
C12 . C13 . C14 . 119.0(5) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 119.5(5) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 119.1(5) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . N3 . 122.2(5) yes
C15 . C16 . H161 . 119.4 no
N3 . C16 . H161 . 118.3 no
C18 . C17 . N4 . 122.8(5) yes
C18 . C17 . H171 . 118.7 no
N4 . C17 . H171 . 118.6 no
C17 . C18 . C19 . 118.9(5) yes
C17 . C18 . H181 . 121.0 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 118.7(5) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . C21 . 120.2(5) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 124.3(4) yes
C20 . C21 . N4 . 121.4(5) yes
C22 . C21 . N4 . 114.1(4) yes
C21 . C22 . C23 . 123.2(4) yes
C21 . C22 . N5 . 114.8(4) yes
C23 . C22 . N5 . 121.9(4) yes
C22 . C23 . C24 . 119.7(5) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 120.2 no
C23 . C24 . C25 . 118.9(5) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . C26 . 118.3(5) yes
C24 . C25 . H251 . 120.6 no
C26 . C25 . H251 . 121.1 no
C25 . C26 . N5 . 123.3(5) yes
C25 . C26 . H261 . 118.6 no
N5 . C26 . H261 . 118.1 no
P1 . C27 . C28 . 120.5(5) yes
P1 . C27 . C32 . 118.9(5) yes
C28 . C27 . C32 . 120.5(6) yes
C27 . C28 . C29 . 118.5(6) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 121.1 no
C28 . C29 . C30 . 120.7(7) yes
C28 . C29 . H291 . 119.2 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C31 . 119.9(6) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.2(7) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 120.3 no
C27 . C32 . C31 . 120.2(7) yes
C27 . C32 . H321 . 120.0 no
C31 . C32 . H321 . 119.8 no
P1 . C33 . C34 . 119.2(5) yes
P1 . C33 . C38 . 121.7(5) yes
C34 . C33 . C38 . 119.1(6) yes
C33 . C34 . C35 . 119.9(7) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.9(8) yes
C34 . C35 . H351 . 119.0 no
C36 . C35 . H351 . 121.1 no
C35 . C36 . C37 . 120.9(7) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 119.6 no
C36 . C37 . C38 . 119.3(7) yes
C36 . C37 . H371 . 120.7 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C33 . 120.7(6) yes
C37 . C38 . H381 . 120.2 no
C33 . C38 . H381 . 119.1 no
Cl3 . C40 . Cl4 . 111.1(6) yes
Cl3 . C40 . H401 . 104.9 no
Cl4 . C40 . H401 . 108.0 no
Cl3 . C40 . H402 . 109.8 no
Cl4 . C40 . H402 . 110.8 no
H401 . C40 . H402 . 112.0 no
Ru1 . N1 . C2 . 119.4(3) yes
Ru1 . N1 . C6 . 123.8(4) yes
C2 . N1 . C6 . 116.4(5) yes
Ru1 . N2 . C11 . 115.3(3) yes
Ru1 . N2 . C7 . 126.6(4) yes
C11 . N2 . C7 . 118.0(5) yes
Ru1 . N3 . C12 . 116.3(3) yes
Ru1 . N3 . C16 . 125.0(4) yes
C12 . N3 . C16 . 118.6(5) yes
C21 . N4 . C17 . 118.1(4) yes
C21 . N4 . Ru1 . 115.6(3) yes
C17 . N4 . Ru1 . 126.1(3) yes
C22 . N5 . C26 . 117.7(4) yes
C22 . N5 . Ru1 . 115.6(3) yes
C26 . N5 . Ru1 . 126.7(3) yes
Cl2 . C39 . Cl1 . 113.2(10) yes
Cl2 . C39 . H391 . 106.7 no
Cl1 . C39 . H391 . 104.3 no
Cl2 . C39 . H392 . 111.5 no
Cl1 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 110.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . C1 . 2.145(5) yes
Ru1 . N1 . 2.101(4) yes
Ru1 . N2 . 2.088(4) yes
Ru1 . N3 . 2.087(4) yes
Ru1 . N4 . 2.057(4) yes
Ru1 . N5 . 2.048(4) yes
P1 . C1 . 1.756(6) yes
P1 . C2 . 1.818(5) yes
P1 . C27 . 1.796(6) yes
P1 . C33 . 1.801(6) yes
P2 . F1 . 1.594(5) yes
P2 . F2 . 1.554(5) yes
P2 . F3 . 1.589(5) yes
P2 . F4 . 1.575(5) yes
P2 . F5 . 1.620(5) yes
P2 . F6 . 1.584(5) yes
P3 . F7 . 1.609(4) yes
P3 . F8 . 1.601(4) yes
P3 . F9 . 1.593(4) yes
P3 . F10 . 1.600(4) yes
P3 . F11 . 1.595(4) yes
P3 . F12 . 1.586(4) yes
C1 . H11 . 0.974 no
C1 . H12 . 0.975 no
C2 . C3 . 1.380(7) yes
C2 . N1 . 1.355(7) yes
C3 . C4 . 1.390(9) yes
C3 . H31 . 0.932 no
C4 . C5 . 1.365(9) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.387(7) yes
C5 . H51 . 0.943 no
C6 . N1 . 1.342(7) yes
C6 . H61 . 0.941 no
C7 . C8 . 1.384(8) yes
C7 . N2 . 1.340(7) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.379(10) yes
C8 . H81 . 0.936 no
C9 . C10 . 1.373(9) yes
C9 . H91 . 0.932 no
C10 . C11 . 1.385(7) yes
C10 . H101 . 0.923 no
C11 . C12 . 1.471(7) yes
C11 . N2 . 1.362(7) yes
C12 . C13 . 1.385(8) yes
C12 . N3 . 1.354(6) yes
C13 . C14 . 1.389(9) yes
C13 . H131 . 0.933 no
C14 . C15 . 1.371(9) yes
C14 . H141 . 0.929 no
C15 . C16 . 1.378(8) yes
C15 . H151 . 0.929 no
C16 . N3 . 1.353(6) yes
C16 . H161 . 0.928 no
C17 . C18 . 1.382(8) yes
C17 . N4 . 1.346(6) yes
C17 . H171 . 0.936 no
C18 . C19 . 1.398(8) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.372(8) yes
C19 . H191 . 0.934 no
C20 . C21 . 1.385(7) yes
C20 . H201 . 0.931 no
C21 . C22 . 1.468(7) yes
C21 . N4 . 1.368(6) yes
C22 . C23 . 1.381(7) yes
C22 . N5 . 1.364(6) yes
C23 . C24 . 1.384(7) yes
C23 . H231 . 0.934 no
C24 . C25 . 1.397(7) yes
C24 . H241 . 0.935 no
C25 . C26 . 1.382(7) yes
C25 . H251 . 0.930 no
C26 . N5 . 1.351(6) yes
C26 . H261 . 0.936 no
C27 . C28 . 1.398(9) yes
C27 . C32 . 1.388(9) yes
C28 . C29 . 1.400(9) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.370(11) yes
C29 . H291 . 0.932 no
C30 . C31 . 1.402(12) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.365(10) yes
C31 . H311 . 0.929 no
C32 . H321 . 0.938 no
C33 . C34 . 1.391(9) yes
C33 . C38 . 1.375(9) yes
C34 . C35 . 1.390(11) yes
C34 . H341 . 0.939 no
C35 . C36 . 1.362(12) yes
C35 . H351 . 0.939 no
C36 . C37 . 1.370(11) yes
C36 . H361 . 0.943 no
C37 . C38 . 1.390(9) yes
C37 . H371 . 0.942 no
C38 . H381 . 0.939 no
C40 . Cl3 . 1.783(12) yes
C40 . Cl4 . 1.751(11) yes
C40 . H401 . 0.954 no
C40 . H402 . 0.948 no
Cl1 . C39 . 1.755(18) yes
Cl2 . C39 . 1.80(2) yes
C39 . H391 . 0.973 no
C39 . H392 . 0.962 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 . H61 . N3 . 121 0.94 2.51 3.102(10) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 1 x .
-2 1 1 x .
0 -1 2 x .
0 0 3 x .
