#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:26:39 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133885.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_7133885
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
'C26 H28 N5 P Ru, 2(F6 P), 0.5(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C27 H30.5 F12 N5.5 O0.5 P3 Ru'
_chemical_formula_weight         862.55
_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                100.9760(10)
_cell_angle_beta                 100.1120(10)
_cell_angle_gamma                106.3240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.98730(10)
_cell_length_b                   12.29910(10)
_cell_length_c                   13.40480(10)
_cell_measurement_reflns_used    134473
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.67
_cell_measurement_theta_min      3.43
_cell_volume                     1806.06(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 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_detector                 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_unetI/netI     0.013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12159
_diffrn_reflns_theta_full        68.133
_diffrn_reflns_theta_max         71.884
_diffrn_reflns_theta_min         3.462
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.611
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.77
_refine_diff_density_min         -2.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.0015922
_refine_ls_shift/su_mean         0.0000651
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +13.93P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1953
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.1953
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6856
_reflns_number_total             7348
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_scale          0.3928(8)
_cod_data_source_file            d4cc05050a2.cif
_cod_data_source_block           Oussama071122-RuP1CH2CN
_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_original_formula_sum        'C27 H30.50 F12.00 N5.50 O0.50 P3 Ru1'
_cod_database_code               7133885
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0748
_reflns_number_all               6999
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 0.24219(3) 0.15153(4) 0.32087(3) 0.0298 1.0000 Uani . . . . . .
C1 C 0.3527(5) 0.2904(5) 0.2735(4) 0.0314 1.0000 Uani . . . . . .
C2 C 0.3428(4) 0.0795(5) 0.1394(4) 0.0285 1.0000 Uani . . . . . .
C3 C 0.3820(5) 0.0113(5) 0.0689(4) 0.0301 1.0000 Uani . . . . . .
C4 C 0.3642(5) -0.1056(5) 0.0697(5) 0.0312 1.0000 Uani . . . . . .
C5 C 0.3080(5) -0.1480(5) 0.1431(5) 0.0335 1.0000 Uani . . . . . .
C6 C 0.2719(5) -0.0748(5) 0.2119(5) 0.0322 1.0000 Uani . . . . . .
C7 C 0.0159(5) 0.1614(5) 0.1697(5) 0.0313 1.0000 Uani . . . . . .
C8 C -0.0880(5) 0.1758(7) 0.1059(6) 0.0431 1.0000 Uani . . . . . .
C9 C 0.0876(6) -0.0553(6) 0.4073(5) 0.0412 1.0000 Uani . . . . . .
C10 C 0.0249(8) -0.1482(7) 0.4509(7) 0.0604 1.0000 Uani . . . . . .
C11 C 0.1909(8) 0.3501(8) 0.4739(6) 0.0606 1.0000 Uani . . . . . .
C12 C 0.1676(15) 0.4480(12) 0.5388(9) 0.1129 1.0000 Uani . . . . . .
C13 C 0.4675(6) 0.1592(7) 0.4875(5) 0.0486 1.0000 Uani . . . . . .
C14 C 0.5727(7) 0.1681(11) 0.5682(7) 0.0760 1.0000 Uani . . . . . .
C15 C 0.2433(5) 0.2385(5) 0.0463(4) 0.0284 1.0000 Uani . . . . . .
C16 C 0.1995(5) 0.3320(5) 0.0621(5) 0.0329 1.0000 Uani . . . . . .
C17 C 0.1091(5) 0.3367(5) -0.0151(5) 0.0354 1.0000 Uani . . . . . .
C18 C 0.0625(5) 0.2496(6) -0.1069(5) 0.0408 1.0000 Uani . . . . . .
C19 C 0.1061(6) 0.1564(6) -0.1229(5) 0.0463 1.0000 Uani . . . . . .
C20 C 0.1973(6) 0.1508(6) -0.0469(5) 0.0401 1.0000 Uani . . . . . .
C21 C 0.5031(5) 0.2949(5) 0.1172(4) 0.0279 1.0000 Uani . . . . . .
C22 C 0.5123(5) 0.3444(5) 0.0323(5) 0.0350 1.0000 Uani . . . . . .
C23 C 0.6249(6) 0.3991(6) 0.0191(5) 0.0397 1.0000 Uani . . . . . .
C24 C 0.7272(5) 0.4040(5) 0.0887(5) 0.0397 1.0000 Uani . . . . . .
C25 C 0.7180(5) 0.3538(5) 0.1715(5) 0.0348 1.0000 Uani . . . . . .
C26 C 0.6069(5) 0.2989(5) 0.1867(4) 0.0305 1.0000 Uani . . . . . .
N1 N 0.2874(4) 0.0381(4) 0.2115(3) 0.0273 1.0000 Uani . . . . . .
N2 N 0.0974(4) 0.1514(4) 0.2191(4) 0.0320 1.0000 Uani . . . . . .
N3 N 0.1380(4) 0.0159(5) 0.3730(4) 0.0371 1.0000 Uani . . . . . .
N4 N 0.2090(5) 0.2743(5) 0.4242(4) 0.0418 1.0000 Uani . . . . . .
N5 N 0.3873(4) 0.1565(5) 0.4273(4) 0.0377 1.0000 Uani . . . . . .
P1 P 0.36127(11) 0.23206(12) 0.14663(10) 0.0270 1.0000 Uani . . . . . .
P2 P 0.31491(15) -0.03301(16) 0.70530(14) 0.0420 1.0000 Uani . . . . . .
P3 P 0.0864(3) 0.5628(3) 0.2829(3) 0.0466 0.6000 Uani D . . . . .
P4 P 0.1177(5) 0.5725(4) 0.2666(4) 0.0468 0.4000 Uani D . . . . .
F1 F 0.4346(4) -0.0619(5) 0.6952(3) 0.0589 1.0000 Uani . . . . . .
F2 F 0.2962(5) -0.0163(7) 0.5896(5) 0.0957 1.0000 Uani . . . . . .
F3 F 0.3914(5) 0.1008(5) 0.7516(6) 0.0979 1.0000 Uani . . . . . .
F4 F 0.1940(4) -0.0071(5) 0.7145(4) 0.0717 1.0000 Uani . . . . . .
F5 F 0.3345(3) -0.0517(4) 0.8204(3) 0.0563 1.0000 Uani . . . . . .
F6 F 0.2404(4) -0.1685(4) 0.6600(4) 0.0685 1.0000 Uani . . . . . .
F7 F 0.1190(5) 0.6234(5) 0.4048(6) 0.0675 0.6000 Uani D . . . . .
F8 F -0.0360(6) 0.6016(5) 0.2721(5) 0.0675 0.6000 Uani D . . . . .
F9 F 0.1523(6) 0.6902(6) 0.2675(5) 0.0675 0.6000 Uani D . . . . .
F10 F 0.0411(5) 0.5061(5) 0.1609(5) 0.0675 0.6000 Uani D . . . . .
F11 F 0.2017(6) 0.5283(5) 0.2954(4) 0.0675 0.6000 Uani D . . . . .
F12 F 0.0173(5) 0.4425(5) 0.3047(5) 0.0675 0.6000 Uani D . . . . .
F13 F 0.1534(8) 0.7102(8) 0.2867(7) 0.0675 0.4000 Uani D . . . . .
F14 F 0.0703(8) 0.5524(7) 0.1462(7) 0.0675 0.4000 Uani D . . . . .
F15 F 0.2427(8) 0.5712(7) 0.2608(7) 0.0675 0.4000 Uani D . . . . .
F16 F 0.1519(8) 0.5930(7) 0.3906(7) 0.0675 0.4000 Uani D . . . . .
F17 F -0.0193(8) 0.5750(8) 0.2757(7) 0.0675 0.4000 Uani D . . . . .
F18 F 0.0768(7) 0.4344(7) 0.2539(7) 0.0675 0.4000 Uani D . . . . .
O1 O 0.4170(13) 0.4508(10) 0.6235(10) 0.0781 0.5000 Uani . . . . . .
C28 C 0.3038(15) 0.3143(15) 0.7370(13) 0.059(4) 0.5000 Uiso . . . . . .
C27 C 0.4075(11) 0.3720(11) 0.7547(10) 0.038(3) 0.5000 Uiso . . . . . .
N6 N 0.5124(12) 0.4265(12) 0.7702(11) 0.058(3) 0.5000 Uiso . . . . . .
H11 H 0.4349 0.3220 0.3212 0.0367 1.0000 Uiso R . . . . .
H12 H 0.3160 0.3500 0.2735 0.0377 1.0000 Uiso R . . . . .
H31 H 0.4161 0.0423 0.0205 0.0391 1.0000 Uiso R . . . . .
H41 H 0.3895 -0.1534 0.0219 0.0373 1.0000 Uiso R . . . . .
H51 H 0.2953 -0.2247 0.1463 0.0398 1.0000 Uiso R . . . . .
H61 H 0.2351 -0.1046 0.2619 0.0360 1.0000 Uiso R . . . . .
H81 H -0.1621 0.1178 0.1068 0.0631 1.0000 Uiso R . . . . .
H82 H -0.0854 0.2537 0.1354 0.0634 1.0000 Uiso R . . . . .
H83 H -0.0782 0.1669 0.0350 0.0632 1.0000 Uiso R . . . . .
H102 H -0.0600 -0.1669 0.4277 0.0941 1.0000 Uiso R . . . . .
H101 H 0.0480 -0.1225 0.5268 0.0941 1.0000 Uiso R . . . . .
H103 H 0.0471 -0.2170 0.4278 0.0944 1.0000 Uiso R . . . . .
H122 H 0.1474 0.4993 0.4969 0.1619 1.0000 Uiso R . . . . .
H121 H 0.1027 0.4200 0.5701 0.1621 1.0000 Uiso R . . . . .
H123 H 0.2382 0.4931 0.5930 0.1621 1.0000 Uiso R . . . . .
H141 H 0.6300 0.1426 0.5374 0.1358 1.0000 Uiso R . . . . .
H142 H 0.5502 0.1229 0.6165 0.1360 1.0000 Uiso R . . . . .
H143 H 0.6068 0.2500 0.6052 0.1360 1.0000 Uiso R . . . . .
H161 H 0.2300 0.3898 0.1233 0.0433 1.0000 Uiso R . . . . .
H171 H 0.0803 0.4002 -0.0066 0.0394 1.0000 Uiso R . . . . .
H181 H 0.0010 0.2536 -0.1558 0.0472 1.0000 Uiso R . . . . .
H191 H 0.0753 0.0990 -0.1871 0.0604 1.0000 Uiso R . . . . .
H201 H 0.2264 0.0895 -0.0561 0.0480 1.0000 Uiso R . . . . .
H221 H 0.4416 0.3399 -0.0164 0.0384 1.0000 Uiso R . . . . .
H231 H 0.6333 0.4333 -0.0353 0.0495 1.0000 Uiso R . . . . .
H241 H 0.8029 0.4405 0.0799 0.0433 1.0000 Uiso R . . . . .
H251 H 0.7882 0.3561 0.2168 0.0419 1.0000 Uiso R . . . . .
H261 H 0.5995 0.2614 0.2396 0.0406 1.0000 Uiso R . . . . .
H281 H 0.2562 0.3639 0.7503 0.0992 0.5000 Uiso R . . . . .
H282 H 0.2969 0.2627 0.7824 0.0990 0.5000 Uiso R . . . . .
H283 H 0.2764 0.2692 0.6658 0.0989 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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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'
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'
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'
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 . 87.0(2) yes
C1 . Ru1 . N2 . 90.4(2) yes
N1 . Ru1 . N2 . 94.11(18) yes
C1 . Ru1 . N3 . 177.8(2) yes
N1 . Ru1 . N3 . 93.63(19) yes
N2 . Ru1 . N3 . 91.60(19) yes
C1 . Ru1 . N4 . 87.8(2) yes
N1 . Ru1 . N4 . 174.72(19) yes
N2 . Ru1 . N4 . 86.4(2) yes
N3 . Ru1 . N4 . 91.6(2) yes
C1 . Ru1 . N5 . 89.3(2) yes
N1 . Ru1 . N5 . 87.99(19) yes
N2 . Ru1 . N5 . 177.9(2) yes
N3 . Ru1 . N5 . 88.6(2) yes
N4 . Ru1 . N5 . 91.5(2) yes
Ru1 . C1 . P1 . 107.0(3) yes
Ru1 . C1 . H11 . 110.5 no
P1 . C1 . H11 . 109.5 no
Ru1 . C1 . H12 . 108.6 no
P1 . C1 . H12 . 110.1 no
H11 . C1 . H12 . 111.1 no
C3 . C2 . N1 . 122.8(5) yes
C3 . C2 . P1 . 123.5(4) yes
N1 . C2 . P1 . 113.7(4) yes
C2 . C3 . C4 . 119.4(5) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 118.0(5) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 121.5 no
C4 . C5 . C6 . 119.7(5) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . N1 . 123.1(5) yes
C5 . C6 . H61 . 118.5 no
N1 . C6 . H61 . 118.3 no
C8 . C7 . N2 . 179.1(6) yes
C7 . C8 . H81 . 111.3 no
C7 . C8 . H82 . 105.1 no
H81 . C8 . H82 . 111.9 no
C7 . C8 . H83 . 107.7 no
H81 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 110.9 no
C10 . C9 . N3 . 178.6(7) yes
C9 . C10 . H102 . 110.6 no
C9 . C10 . H101 . 109.5 no
H102 . C10 . H101 . 109.1 no
C9 . C10 . H103 . 108.5 no
H102 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.6 no
C12 . C11 . N4 . 179.6(8) yes
C11 . C12 . H122 . 110.7 no
C11 . C12 . H121 . 111.0 no
H122 . C12 . H121 . 108.5 no
C11 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 108.0 no
H121 . C12 . H123 . 109.1 no
C14 . C13 . N5 . 177.5(10) yes
C13 . C14 . H141 . 111.2 no
C13 . C14 . H142 . 111.4 no
H141 . C14 . H142 . 109.0 no
C13 . C14 . H143 . 105.7 no
H141 . C14 . H143 . 110.2 no
H142 . C14 . H143 . 109.2 no
C16 . C15 . C20 . 120.3(5) yes
C16 . C15 . P1 . 119.6(4) yes
C20 . C15 . P1 . 120.1(4) yes
C15 . C16 . C17 . 119.5(6) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . C18 . 120.5(6) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C19 . 120.1(5) yes
C17 . C18 . H181 . 118.8 no
C19 . C18 . H181 . 121.1 no
C18 . C19 . C20 . 120.1(6) yes
C18 . C19 . H191 . 119.1 no
C20 . C19 . H191 . 120.8 no
C15 . C20 . C19 . 119.5(6) yes
C15 . C20 . H201 . 119.4 no
C19 . C20 . H201 . 121.0 no
C22 . C21 . C26 . 119.9(5) yes
C22 . C21 . P1 . 122.5(4) yes
C26 . C21 . P1 . 117.5(4) yes
C21 . C22 . C23 . 119.3(5) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 120.6(5) yes
C22 . C23 . H231 . 121.0 no
C24 . C23 . H231 . 118.4 no
C23 . C24 . C25 . 120.0(5) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 119.1 no
C24 . C25 . C26 . 120.6(5) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 120.5 no
C21 . C26 . C25 . 119.5(5) yes
C21 . C26 . H261 . 119.0 no
C25 . C26 . H261 . 121.4 no
C2 . N1 . Ru1 . 119.6(4) yes
C2 . N1 . C6 . 117.1(5) yes
Ru1 . N1 . C6 . 123.2(4) yes
Ru1 . N2 . C7 . 172.6(5) yes
Ru1 . N3 . C9 . 175.4(5) yes
Ru1 . N4 . C11 . 172.3(5) yes
Ru1 . N5 . C13 . 179.2(5) yes
C2 . P1 . C21 . 107.1(2) yes
C2 . P1 . C15 . 107.9(2) yes
C21 . P1 . C15 . 108.6(2) yes
C2 . P1 . C1 . 104.9(3) yes
C21 . P1 . C1 . 114.8(3) yes
C15 . P1 . C1 . 113.2(3) yes
F1 . P2 . F2 . 90.1(3) yes
F1 . P2 . F3 . 89.4(3) yes
F2 . P2 . F3 . 91.0(4) yes
F1 . P2 . F4 . 178.8(3) yes
F2 . P2 . F4 . 90.0(3) yes
F3 . P2 . F4 . 91.8(3) yes
F1 . P2 . F5 . 89.1(2) yes
F2 . P2 . F5 . 178.9(3) yes
F3 . P2 . F5 . 89.6(3) yes
F4 . P2 . F5 . 90.9(3) yes
F1 . P2 . F6 . 89.5(3) yes
F2 . P2 . F6 . 89.8(3) yes
F3 . P2 . F6 . 178.7(3) yes
F4 . P2 . F6 . 89.3(3) yes
F5 . P2 . F6 . 89.6(3) yes
F7 . P3 . F8 . 87.76(7) yes
F7 . P3 . F9 . 87.05(8) yes
F8 . P3 . F9 . 85.95(8) yes
F7 . P3 . F10 . 173.75(7) yes
F8 . P3 . F10 . 86.00(7) yes
F9 . P3 . F10 . 92.75(8) yes
F7 . P3 . F11 . 91.05(7) yes
F8 . P3 . F11 . 178.78(7) yes
F9 . P3 . F11 . 93.73(8) yes
F10 . P3 . F11 . 95.19(7) yes
F7 . P3 . F12 . 89.45(8) yes
F8 . P3 . F12 . 90.97(8) yes
F9 . P3 . F12 . 175.42(7) yes
F10 . P3 . F12 . 90.41(8) yes
F11 . P3 . F12 . 89.28(8) yes
F13 . P4 . F14 . 92.70(8) yes
F13 . P4 . F15 . 93.75(8) yes
F14 . P4 . F15 . 95.16(7) yes
F13 . P4 . F16 . 87.00(8) yes
F14 . P4 . F16 . 173.77(7) yes
F15 . P4 . F16 . 91.06(7) yes
F13 . P4 . F17 . 85.95(8) yes
F14 . P4 . F17 . 86.03(7) yes
F15 . P4 . F17 . 178.78(7) yes
F16 . P4 . F17 . 87.74(7) yes
F13 . P4 . F18 . 175.45(7) yes
F14 . P4 . F18 . 90.44(8) yes
F15 . P4 . F18 . 89.24(8) yes
F16 . P4 . F18 . 89.52(8) yes
F17 . P4 . F18 . 90.99(8) yes
C27 . C28 . H281 . 110.3 no
C27 . C28 . H282 . 108.0 no
H281 . C28 . H282 . 109.4 no
C27 . C28 . H283 . 110.1 no
H281 . C28 . H283 . 109.7 no
H282 . C28 . H283 . 109.3 no
C28 . C27 . N6 . 177.5(16) yes
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 . 2.124(5) yes
Ru1 . N1 . 2.077(5) yes
Ru1 . N2 . 2.010(5) yes
Ru1 . N3 . 2.100(5) yes
Ru1 . N4 . 2.022(6) yes
Ru1 . N5 . 2.025(5) yes
C1 . P1 . 1.748(6) yes
C1 . H11 . 1.000 no
C1 . H12 . 0.955 no
C2 . C3 . 1.376(8) yes
C2 . N1 . 1.363(7) yes
C2 . P1 . 1.808(6) yes
C3 . C4 . 1.396(8) yes
C3 . H31 . 0.913 no
C4 . C5 . 1.387(8) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.375(9) yes
C5 . H51 . 0.923 no
C6 . N1 . 1.349(7) yes
C6 . H61 . 0.941 no
C7 . C8 . 1.457(7) yes
C7 . N2 . 1.130(7) yes
C8 . H81 . 0.975 no
C8 . H82 . 0.954 no
C8 . H83 . 0.967 no
C9 . C10 . 1.463(9) yes
C9 . N3 . 1.139(8) yes
C10 . H102 . 0.957 no
C10 . H101 . 0.970 no
C10 . H103 . 0.969 no
C11 . C12 . 1.469(13) yes
C11 . N4 . 1.136(10) yes
C12 . H122 . 0.973 no
C12 . H121 . 0.959 no
C12 . H123 . 0.958 no
C13 . C14 . 1.474(9) yes
C13 . N5 . 1.129(8) yes
C14 . H141 . 0.955 no
C14 . H142 . 0.957 no
C14 . H143 . 0.967 no
C15 . C16 . 1.388(8) yes
C15 . C20 . 1.392(9) yes
C15 . P1 . 1.803(5) yes
C16 . C17 . 1.382(8) yes
C16 . H161 . 0.916 no
C17 . C18 . 1.377(10) yes
C17 . H171 . 0.935 no
C18 . C19 . 1.385(10) yes
C18 . H181 . 0.915 no
C19 . C20 . 1.384(8) yes
C19 . H191 . 0.941 no
C20 . H201 . 0.913 no
C21 . C22 . 1.395(8) yes
C21 . C26 . 1.400(7) yes
C21 . P1 . 1.805(5) yes
C22 . C23 . 1.387(8) yes
C22 . H221 . 0.955 no
C23 . C24 . 1.383(9) yes
C23 . H231 . 0.915 no
C24 . C25 . 1.375(9) yes
C24 . H241 . 0.932 no
C25 . C26 . 1.383(8) yes
C25 . H251 . 0.938 no
C26 . H261 . 0.920 no
P2 . F1 . 1.594(4) yes
P2 . F2 . 1.589(5) yes
P2 . F3 . 1.580(6) yes
P2 . F4 . 1.589(4) yes
P2 . F5 . 1.590(4) yes
P2 . F6 . 1.591(5) yes
P3 . F7 . 1.590(7) yes
P3 . F8 . 1.658(7) yes
P3 . F9 . 1.614(7) yes
P3 . F10 . 1.580(7) yes
P3 . F11 . 1.546(6) yes
P3 . F12 . 1.588(7) yes
P4 . F13 . 1.582(8) yes
P4 . F14 . 1.560(8) yes
P4 . F15 . 1.519(8) yes
P4 . F16 . 1.593(8) yes
P4 . F17 . 1.676(8) yes
P4 . F18 . 1.596(8) yes
C28 . C27 . 1.20(2) yes
C28 . H281 . 0.959 no
C28 . H282 . 0.957 no
C28 . H283 . 0.956 no
C27 . N6 . 1.207(18) yes
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
C12 . H123 . O1 . 126 0.96 2.33 2.993(11) 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
2 -7 15 x .
