#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:19:54 +0300 (Fri, 05 May 2023) $
#$Revision: 283306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712026.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_7712026
loop_
_publ_author_name
'Chen, Chao'
'Lv, He'
'Xu, Hao'
'Zhu, Dancheng'
'Shen, Chao'
_publ_section_title
;
 Cyclometalated Ru(II)-NHC complexes with phenanthroline ligands induce
 apoptosis mediated by mitochondria and endoplasmic reticulum stress in
 cancer cells.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1671
_journal_page_last               1679
_journal_paper_doi               10.1039/d2dt03405k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C47 H37 F12 N7 P2 Ru'
_chemical_formula_weight         1090.85
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-10-03 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.742(4)
_cell_angle_beta                 93.676(3)
_cell_angle_gamma                103.871(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1717(6)
_cell_length_b                   12.5812(7)
_cell_length_c                   18.4997(6)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.84
_cell_volume                     2454.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31388
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.3491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                5999
_reflns_number_total             8632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03405k2.cif
_cod_data_source_block           Ru4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712023--7712026.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7712026
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37610(4) 0.19022(4) 0.24464(2) 0.04197(16) Uani 1 1 d . . .
N1 N 0.3745(3) 0.0720(3) 0.36039(19) 0.0327(8) Uani 1 1 d . . .
N6 N 0.2677(4) 0.2975(4) 0.2375(2) 0.0495(11) Uani 1 1 d . . .
N4 N 0.5295(3) 0.3245(3) 0.27521(19) 0.0399(9) Uani 1 1 d . . .
N3 N 0.4764(3) 0.0743(3) 0.2564(2) 0.0410(10) Uani 1 1 d . . .
C1 C 0.3395(4) 0.1636(4) 0.3438(2) 0.0338(10) Uani 1 1 d . . .
N5 N 0.4311(4) 0.2099(4) 0.1390(2) 0.0507(11) Uani 1 1 d . . .
N7 N 0.2257(4) 0.0589(4) 0.1989(2) 0.0458(10) Uani 1 1 d . . .
N2 N 0.2744(3) 0.1955(3) 0.39938(19) 0.0348(9) Uani 1 1 d . . .
C2 C 0.3261(4) 0.0441(4) 0.4245(2) 0.0360(11) Uani 1 1 d . . .
C22 C 0.7316(4) 0.5178(4) 0.2993(2) 0.0385(11) Uani 1 1 d . . .
C23 C 0.6835(4) 0.4553(4) 0.2259(2) 0.0399(11) Uani 1 1 d . . .
C8 C 0.4558(4) 0.0259(4) 0.3154(2) 0.0390(11) Uani 1 1 d . . .
C7 C 0.2609(4) 0.1234(4) 0.4481(2) 0.0352(10) Uani 1 1 d . . .
C14 C 0.0911(4) 0.2749(4) 0.3941(3) 0.0418(11) Uani 1 1 d . . .
C13 C 0.2298(4) 0.2970(4) 0.4115(3) 0.0421(12) Uani 1 1 d . . .
H13A H 0.2703 0.3455 0.3808 0.051 Uiso 1 1 calc R . .
H13B H 0.2538 0.3369 0.4630 0.051 Uiso 1 1 calc R . .
C20 C 0.5788(4) 0.3843(4) 0.3429(2) 0.0404(11) Uani 1 1 d . . .
H20 H 0.5444 0.3615 0.3834 0.048 Uiso 1 1 calc R . .
C21 C 0.6774(4) 0.4776(4) 0.3564(2) 0.0382(11) Uani 1 1 d . . .
H21 H 0.7083 0.5145 0.4053 0.046 Uiso 1 1 calc R . .
C31 C 0.5826(4) 0.3613(4) 0.2166(2) 0.0363(11) Uani 1 1 d . . .
C30 C 0.5298(4) 0.2979(4) 0.1430(2) 0.0407(11) Uani 1 1 d . . .
C38 C 0.8335(4) 0.6218(5) 0.3139(3) 0.0468(13) Uani 1 1 d . . .
C46 C 0.1444(5) -0.0112(5) 0.1698(3) 0.0494(13) Uani 1 1 d . . .
C26 C 0.5785(5) 0.3293(4) 0.0804(3) 0.0475(13) Uani 1 1 d . . .
C18 C -0.1010(6) 0.1737(6) 0.3193(4) 0.0743(18) Uani 1 1 d . . .
H18 H -0.1446 0.1160 0.2799 0.089 Uiso 1 1 calc R . .
C6 C 0.1938(5) 0.1209(5) 0.5080(3) 0.0526(14) Uani 1 1 d . . .
H6 H 0.1518 0.1752 0.5242 0.063 Uiso 1 1 calc R . .
C25 C 0.6841(5) 0.4218(4) 0.0918(3) 0.0540(14) Uani 1 1 d . . .
H25 H 0.7200 0.4419 0.0510 0.065 Uiso 1 1 calc R . .
C3 C 0.3277(5) -0.0412(4) 0.4601(3) 0.0467(12) Uani 1 1 d . . .
H3 H 0.3729 -0.0932 0.4450 0.056 Uiso 1 1 calc R . .
C15 C 0.0287(6) 0.3434(5) 0.4341(3) 0.0629(16) Uani 1 1 d . . .
H15 H 0.0724 0.4017 0.4731 0.075 Uiso 1 1 calc R . .
C19 C 0.0235(5) 0.1891(5) 0.3362(3) 0.0555(14) Uani 1 1 d . . .
H19 H 0.0638 0.1411 0.3084 0.067 Uiso 1 1 calc R . .
C9 C 0.5096(5) -0.0550(5) 0.3292(3) 0.0521(13) Uani 1 1 d . . .
H9 H 0.4930 -0.0864 0.3700 0.063 Uiso 1 1 calc R . .
C27 C 0.5207(6) 0.2636(5) 0.0089(3) 0.0604(15) Uani 1 1 d . . .
C5 C 0.1925(6) 0.0333(5) 0.5426(3) 0.0657(17) Uani 1 1 d . . .
H5 H 0.1461 0.0269 0.5822 0.079 Uiso 1 1 calc R . .
C24 C 0.7339(5) 0.4816(4) 0.1609(3) 0.0508(13) Uani 1 1 d . . .
H24 H 0.8033 0.5420 0.1662 0.061 Uiso 1 1 calc R . .
C33 C 0.6491(7) 0.2410(8) -0.0951(4) 0.098(3) Uani 1 1 d . . .
H33 H 0.6814 0.1918 -0.0733 0.118 Uiso 1 1 calc R . .
C4 C 0.2592(6) -0.0464(5) 0.5195(3) 0.0611(15) Uani 1 1 d . . .
H4 H 0.2573 -0.1037 0.5446 0.073 Uiso 1 1 calc R . .
C12 C 0.5558(5) 0.0393(5) 0.2114(3) 0.0530(14) Uani 1 1 d . . .
H12 H 0.5727 0.0721 0.1711 0.064 Uiso 1 1 calc R . .
C32 C 0.5657(6) 0.2922(5) -0.0610(3) 0.0611(16) Uani 1 1 d . . .
C28 C 0.4259(7) 0.1744(6) 0.0077(3) 0.089(2) Uani 1 1 d . . .
H28 H 0.3889 0.1281 -0.0380 0.107 Uiso 1 1 calc R . .
C43 C 0.8189(5) 0.7134(5) 0.2855(3) 0.0584(15) Uani 1 1 d . . .
H43 H 0.7457 0.7084 0.2566 0.070 Uiso 1 1 calc R . .
C44 C 0.2018(5) 0.3519(5) 0.2373(3) 0.0602(15) Uani 1 1 d . . .
C11 C 0.6124(5) -0.0413(5) 0.2217(3) 0.0627(16) Uani 1 1 d . . .
H11 H 0.6660 -0.0638 0.1890 0.075 Uiso 1 1 calc R . .
C40 C 1.0348(6) 0.7317(7) 0.3697(4) 0.087(2) Uani 1 1 d . . .
H40 H 1.1098 0.7374 0.3970 0.104 Uiso 1 1 calc R . .
C39 C 0.9428(5) 0.6332(5) 0.3576(3) 0.0648(16) Uani 1 1 d . . .
H39 H 0.9540 0.5747 0.3787 0.078 Uiso 1 1 calc R . .
C29 C 0.3806(6) 0.1482(5) 0.0721(3) 0.083(2) Uani 1 1 d . . .
H29 H 0.3135 0.0862 0.0681 0.099 Uiso 1 1 calc R . .
C42 C 0.9133(6) 0.8114(5) 0.3005(3) 0.0757(19) Uani 1 1 d . . .
H42 H 0.9034 0.8717 0.2810 0.091 Uiso 1 1 calc R . .
C10 C 0.5891(5) -0.0893(5) 0.2816(3) 0.0637(16) Uani 1 1 d . . .
H10 H 0.6271 -0.1447 0.2897 0.076 Uiso 1 1 calc R . .
C35 C 0.6387(8) 0.3361(7) -0.1934(4) 0.096(3) Uani 1 1 d . . .
H35 H 0.6655 0.3534 -0.2372 0.115 Uiso 1 1 calc R . .
C17 C -0.1623(6) 0.2433(7) 0.3602(4) 0.078(2) Uani 1 1 d . . .
H17 H -0.2471 0.2327 0.3484 0.093 Uiso 1 1 calc R . .
C47 C 0.0390(6) -0.1029(6) 0.1319(3) 0.082(2) Uani 1 1 d . . .
H47A H 0.0076 -0.1480 0.1660 0.123 Uiso 1 1 calc R . .
H47B H 0.0650 -0.1485 0.0908 0.123 Uiso 1 1 calc R . .
H47C H -0.0251 -0.0726 0.1138 0.123 Uiso 1 1 calc R . .
C41 C 1.0193(6) 0.8207(7) 0.3430(4) 0.083(2) Uani 1 1 d . . .
H41 H 1.0814 0.8877 0.3540 0.100 Uiso 1 1 calc R . .
C16 C -0.0983(7) 0.3282(7) 0.4181(4) 0.083(2) Uani 1 1 d . . .
H16 H -0.1392 0.3750 0.4464 0.100 Uiso 1 1 calc R . .
C34 C 0.6851(8) 0.2628(9) -0.1623(4) 0.112(3) Uani 1 1 d . . .
H34 H 0.7408 0.2274 -0.1860 0.135 Uiso 1 1 calc R . .
C36 C 0.5544(11) 0.3836(8) -0.1608(5) 0.127(4) Uani 1 1 d . . .
H36 H 0.5197 0.4310 -0.1830 0.153 Uiso 1 1 calc R . .
C37 C 0.5198(10) 0.3615(7) -0.0945(4) 0.120(3) Uani 1 1 d . . .
H37 H 0.4624 0.3958 -0.0719 0.144 Uiso 1 1 calc R . .
C45 C 0.1135(6) 0.4226(6) 0.2395(4) 0.093(2) Uani 1 1 d . . .
H45A H 0.0361 0.3835 0.2527 0.139 Uiso 1 1 calc R . .
H45B H 0.1000 0.4384 0.1914 0.139 Uiso 1 1 calc R . .
H45C H 0.1470 0.4918 0.2757 0.139 Uiso 1 1 calc R . .
P1 P 0.85147(18) 0.13771(18) 0.08583(10) 0.0779(5) Uani 1 1 d . . .
F6 F 0.8701(6) 0.2312(6) 0.0421(4) 0.169(2) Uani 1 1 d . . .
F1 F 0.8179(6) 0.2184(5) 0.1530(3) 0.164(2) Uani 1 1 d . . .
F5 F 0.8219(6) 0.0398(5) 0.1270(3) 0.157(2) Uani 1 1 d . . .
F3 F 0.8696(6) 0.0499(5) 0.0197(3) 0.165(2) Uani 1 1 d . . .
F4 F 0.9851(5) 0.1669(6) 0.1164(5) 0.198(3) Uani 1 1 d . . .
F2 F 0.7072(5) 0.1045(5) 0.0574(4) 0.167(2) Uani 1 1 d . . .
P2 P 0.40736(14) 0.64323(13) 0.42879(8) 0.0535(4) Uani 1 1 d . . .
F8 F 0.3972(4) 0.5444(3) 0.3592(2) 0.0931(12) Uani 1 1 d . . .
F7 F 0.3092(5) 0.5679(4) 0.4643(3) 0.157(2) Uani 1 1 d . . .
F9 F 0.5105(5) 0.6070(5) 0.4697(3) 0.137(2) Uani 1 1 d . . .
F10 F 0.5089(5) 0.7211(5) 0.3971(3) 0.155(2) Uani 1 1 d . . .
F12 F 0.3134(5) 0.6872(5) 0.3862(3) 0.147(2) Uani 1 1 d . . .
F11 F 0.4162(5) 0.7413(3) 0.4995(2) 0.1108(15) Uani 1 1 d . . .
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'
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
C1 Ru1 N6 97.64(17) . . ?
C1 Ru1 N7 88.24(16) . . ?
N6 Ru1 N7 88.78(16) . . ?
C1 Ru1 N4 99.97(15) . . ?
N6 Ru1 N4 89.80(16) . . ?
N7 Ru1 N4 171.78(15) . . ?
C1 Ru1 N3 78.65(16) . . ?
N6 Ru1 N3 175.52(16) . . ?
N7 Ru1 N3 88.59(15) . . ?
N4 Ru1 N3 93.32(15) . . ?
C1 Ru1 N5 173.79(18) . . ?
N6 Ru1 N5 88.45(17) . . ?
N7 Ru1 N5 93.11(15) . . ?
N4 Ru1 N5 78.76(15) . . ?
N3 Ru1 N5 95.32(16) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C8 117.9(4) . . ?
C2 N1 C8 130.3(4) . . ?
C44 N6 Ru1 174.1(5) . . ?
C20 N4 C31 116.3(4) . . ?
C20 N4 Ru1 129.0(3) . . ?
C31 N4 Ru1 114.5(3) . . ?
C12 N3 C8 116.6(5) . . ?
C12 N3 Ru1 127.6(4) . . ?
C8 N3 Ru1 115.8(3) . . ?
N2 C1 N1 104.4(4) . . ?
N2 C1 Ru1 140.6(3) . . ?
N1 C1 Ru1 114.0(3) . . ?
C29 N5 C30 117.9(4) . . ?
C29 N5 Ru1 128.5(4) . . ?
C30 N5 Ru1 113.6(3) . . ?
C46 N7 Ru1 175.8(4) . . ?
C1 N2 C7 111.8(4) . . ?
C1 N2 C13 125.2(4) . . ?
C7 N2 C13 122.9(4) . . ?
C3 C2 C7 121.4(4) . . ?
C3 C2 N1 133.9(4) . . ?
C7 C2 N1 104.5(4) . . ?
C21 C22 C23 116.7(4) . . ?
C21 C22 C38 121.4(4) . . ?
C23 C22 C38 121.9(4) . . ?
C31 C23 C22 118.5(4) . . ?
C31 C23 C24 117.8(4) . . ?
C22 C23 C24 123.7(5) . . ?
C9 C8 N3 123.3(4) . . ?
C9 C8 N1 125.1(4) . . ?
N3 C8 N1 111.7(4) . . ?
C6 C7 C2 122.3(5) . . ?
C6 C7 N2 130.3(4) . . ?
C2 C7 N2 107.4(4) . . ?
C15 C14 C19 117.8(5) . . ?
C15 C14 C13 120.1(5) . . ?
C19 C14 C13 122.1(4) . . ?
N2 C13 C14 114.0(4) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C20 C21 123.8(4) . . ?
N4 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
N4 C31 C23 123.2(4) . . ?
N4 C31 C30 117.0(4) . . ?
C23 C31 C30 119.8(4) . . ?
N5 C30 C26 123.3(4) . . ?
N5 C30 C31 115.9(4) . . ?
C26 C30 C31 120.7(4) . . ?
C39 C38 C43 118.3(5) . . ?
C39 C38 C22 121.6(5) . . ?
C43 C38 C22 120.1(4) . . ?
N7 C46 C47 179.7(7) . . ?
C30 C26 C25 118.0(4) . . ?
C30 C26 C27 117.9(5) . . ?
C25 C26 C27 124.1(5) . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C7 C6 C5 116.3(5) . . ?
C7 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
C24 C25 C26 121.4(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C14 C15 C16 121.8(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C18 C19 C14 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C28 C27 C26 116.7(5) . . ?
C28 C27 C32 122.0(5) . . ?
C26 C27 C32 121.4(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C25 C24 C23 122.2(5) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C32 C33 C34 119.8(8) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N3 C12 C11 123.2(5) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C37 C32 C33 118.5(6) . . ?
C37 C32 C27 121.4(6) . . ?
C33 C32 C27 119.9(6) . . ?
C27 C28 C29 122.8(5) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C42 C43 C38 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
N6 C44 C45 177.9(7) . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C41 C40 C39 121.9(6) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
N5 C29 C28 121.4(5) . . ?
N5 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C41 C42 C43 120.9(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C17 C16 C15 119.1(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C35 C36 C37 119.4(8) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 122.4(8) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F4 P1 F3 92.2(4) . . ?
F4 P1 F6 94.0(4) . . ?
F3 P1 F6 93.2(4) . . ?
F4 P1 F5 90.5(4) . . ?
F3 P1 F5 86.1(3) . . ?
F6 P1 F5 175.5(4) . . ?
F4 P1 F1 93.2(4) . . ?
F3 P1 F1 173.5(4) . . ?
F6 P1 F1 90.0(4) . . ?
F5 P1 F1 90.3(3) . . ?
F4 P1 F2 176.8(4) . . ?
F3 P1 F2 89.3(4) . . ?
F6 P1 F2 88.7(4) . . ?
F5 P1 F2 86.8(4) . . ?
F1 P1 F2 85.1(4) . . ?
F12 P2 F10 86.4(4) . . ?
F12 P2 F7 95.3(4) . . ?
F10 P2 F7 177.3(3) . . ?
F12 P2 F9 175.1(4) . . ?
F10 P2 F9 88.8(3) . . ?
F7 P2 F9 89.5(4) . . ?
F12 P2 F8 90.0(2) . . ?
F10 P2 F8 90.7(3) . . ?
F7 P2 F8 91.5(3) . . ?
F9 P2 F8 90.8(2) . . ?
F12 P2 F11 90.3(2) . . ?
F10 P2 F11 90.2(3) . . ?
F7 P2 F11 87.6(3) . . ?
F9 P2 F11 89.0(2) . . ?
F8 P2 F11 179.1(3) . . ?
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 C1 1.982(5) . ?
Ru1 N6 2.035(5) . ?
Ru1 N7 2.046(4) . ?
Ru1 N4 2.052(4) . ?
Ru1 N3 2.076(4) . ?
Ru1 N5 2.130(4) . ?
N1 C1 1.386(5) . ?
N1 C2 1.408(5) . ?
N1 C8 1.417(5) . ?
N6 C44 1.119(7) . ?
N4 C20 1.329(5) . ?
N4 C31 1.377(6) . ?
N3 C12 1.345(6) . ?
N3 C8 1.360(6) . ?
C1 N2 1.347(5) . ?
N5 C29 1.328(6) . ?
N5 C30 1.348(6) . ?
N7 C46 1.120(6) . ?
N2 C7 1.394(6) . ?
N2 C13 1.460(6) . ?
C2 C3 1.372(7) . ?
C2 C7 1.390(6) . ?
C22 C21 1.375(6) . ?
C22 C23 1.421(6) . ?
C22 C38 1.478(7) . ?
C23 C31 1.397(6) . ?
C23 C24 1.425(7) . ?
C8 C9 1.357(7) . ?
C7 C6 1.378(7) . ?
C14 C15 1.367(7) . ?
C14 C19 1.385(7) . ?
C14 C13 1.509(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C31 C30 1.439(6) . ?
C30 C26 1.398(6) . ?
C38 C39 1.381(7) . ?
C38 C43 1.398(8) . ?
C46 C47 1.457(8) . ?
C26 C25 1.415(7) . ?
C26 C27 1.428(7) . ?
C18 C19 1.364(8) . ?
C18 C17 1.376(9) . ?
C18 H18 0.9300 . ?
C6 C5 1.380(8) . ?
C6 H6 0.9300 . ?
C25 C24 1.351(7) . ?
C25 H25 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C15 C16 1.389(8) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C27 C28 1.341(8) . ?
C27 C32 1.496(7) . ?
C5 C4 1.403(8) . ?
C5 H5 0.9300 . ?
C24 H24 0.9300 . ?
C33 C32 1.370(9) . ?
C33 C34 1.391(9) . ?
C33 H33 0.9300 . ?
C4 H4 0.9300 . ?
C12 C11 1.356(8) . ?
C12 H12 0.9300 . ?
C32 C37 1.342(9) . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C43 C42 1.381(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.475(9) . ?
C11 C10 1.375(8) . ?
C11 H11 0.9300 . ?
C40 C41 1.354(10) . ?
C40 C39 1.375(9) . ?
C40 H40 0.9300 . ?
C39 H39 0.9300 . ?
C29 H29 0.9300 . ?
C42 C41 1.345(9) . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C35 C36 1.343(11) . ?
C35 C34 1.363(11) . ?
C35 H35 0.9300 . ?
C17 C16 1.367(9) . ?
C17 H17 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C41 H41 0.9300 . ?
C16 H16 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.371(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P1 F4 1.492(5) . ?
P1 F3 1.532(5) . ?
P1 F6 1.540(6) . ?
P1 F5 1.557(5) . ?
P1 F1 1.563(5) . ?
P1 F2 1.590(5) . ?
P2 F12 1.542(4) . ?
P2 F10 1.542(5) . ?
P2 F7 1.543(5) . ?
P2 F9 1.546(4) . ?
P2 F8 1.575(4) . ?
P2 F11 1.585(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 1.000 247.1 11.9
