#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003897.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_7003897
loop_
_publ_author_name
'Richardson, Chris'
'Fitchett, Christopher M.'
'Keene, F. Richard'
'Steel, Peter J.'
_publ_section_title
;
 4,5-Di(2-pyridyl)-1,2,3-triazolate: the elusive member of a family of
 bridging ligands that facilitate strong metal--metal interactions
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2534
_journal_page_last               2537
_journal_paper_doi               10.1039/b801077c
_journal_year                    2008
_chemical_formula_moiety
'2(C34 H28 N8 Ru), C3 H6 O2, C3 H6 O, 4(F6 P)'
_chemical_formula_sum            'C37 H34 F12 N8 O1.5 P2 Ru'
_chemical_formula_weight         1005.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.946(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6741(3)
_cell_length_b                   14.0245(4)
_cell_length_c                   26.2735(8)
_cell_measurement_reflns_used    7179
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.51
_cell_volume                     4249.3(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      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60555
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.237
_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     596
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+8.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                6515
_reflns_number_total             7693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801077c.txt
_cod_data_source_block           cr10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C37 H34 F12 N8 O1.50 P2 Ru'
_cod_database_code               7003897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.76135(3) 0.97007(2) 0.138975(12) 0.02612(13) Uani 1 1 d . . .
N1 N 0.6531(3) 0.7039(3) 0.08107(14) 0.0391(9) Uani 1 1 d . . .
N2 N 0.6206(3) 0.7907(3) 0.09629(15) 0.0407(9) Uani 1 1 d . . .
N3 N 0.7195(3) 0.8382(2) 0.10912(13) 0.0313(8) Uani 1 1 d . . .
C4 C 0.8111(4) 0.7823(3) 0.10207(14) 0.0296(9) Uani 1 1 d . . .
C5 C 0.7676(4) 0.6957(3) 0.08389(16) 0.0350(10) Uani 1 1 d . . .
H5A H 0.8099 0.6418 0.0752 0.042 Uiso 1 1 calc R . .
N6 N 0.9245(3) 0.9146(2) 0.13314(11) 0.0266(7) Uani 1 1 d . . .
C7 C 0.9257(4) 0.8228(3) 0.11634(14) 0.0286(8) Uani 1 1 d . . .
C8 C 1.0287(4) 0.7746(3) 0.11389(15) 0.0353(10) Uani 1 1 d . . .
H8A H 1.0274 0.7111 0.1012 0.042 Uiso 1 1 calc R . .
C9 C 1.1328(4) 0.8199(3) 0.12999(16) 0.0386(10) Uani 1 1 d . . .
H9A H 1.2042 0.7878 0.1291 0.046 Uiso 1 1 calc R . .
C10 C 1.1316(4) 0.9126(4) 0.14749(16) 0.0373(10) Uani 1 1 d . . .
H10A H 1.2023 0.9451 0.1588 0.045 Uiso 1 1 calc R . .
C11 C 1.0274(4) 0.9577(3) 0.14841(16) 0.0319(9) Uani 1 1 d . . .
H11A H 1.0279 1.0218 0.1603 0.038 Uiso 1 1 calc R . .
C12 C 0.5631(5) 0.6318(4) 0.0647(2) 0.0530(13) Uani 1 1 d . . .
H12A H 0.4997 0.6391 0.0855 0.064 Uiso 1 1 calc R . .
H12B H 0.5968 0.5674 0.0714 0.064 Uiso 1 1 calc R . .
C13 C 0.5124(5) 0.6406(3) 0.0070(2) 0.0566(15) Uani 1 1 d . . .
C14 C 0.3960(6) 0.6394(5) -0.0073(3) 0.0732(19) Uani 1 1 d . . .
H14A H 0.3471 0.6358 0.0184 0.088 Uiso 1 1 calc R . .
C15 C 0.3480(7) 0.6433(5) -0.0579(3) 0.087(3) Uani 1 1 d . . .
H15A H 0.2660 0.6435 -0.0671 0.104 Uiso 1 1 calc R . .
C16 C 0.4163(7) 0.6471(5) -0.0957(3) 0.084(2) Uani 1 1 d . . .
H16A H 0.3825 0.6467 -0.1310 0.100 Uiso 1 1 calc R . .
C17 C 0.5333(7) 0.6514(6) -0.0819(3) 0.085(2) Uani 1 1 d . . .
H17A H 0.5815 0.6576 -0.1077 0.103 Uiso 1 1 calc R . .
C18 C 0.5833(6) 0.6468(5) -0.0298(2) 0.0708(18) Uani 1 1 d . . .
H18A H 0.6652 0.6480 -0.0202 0.085 Uiso 1 1 calc R . .
N19 N 0.7926(3) 0.9282(3) 0.21510(14) 0.0328(8) Uani 1 1 d . . .
C20 C 0.8277(4) 0.9988(3) 0.24946(16) 0.0337(9) Uani 1 1 d . . .
C21 C 0.8533(5) 0.9807(4) 0.3012(2) 0.0521(13) Uani 1 1 d . . .
H21A H 0.8782 1.0311 0.3244 0.063 Uiso 1 1 calc R . .
C22 C 0.8430(6) 0.8894(4) 0.3197(2) 0.0619(16) Uani 1 1 d . . .
H22A H 0.8604 0.8763 0.3556 0.074 Uiso 1 1 calc R . .
C23 C 0.8070(5) 0.8176(4) 0.2850(2) 0.0519(13) Uani 1 1 d . . .
H23A H 0.7985 0.7541 0.2965 0.062 Uiso 1 1 calc R . .
C24 C 0.7836(4) 0.8398(3) 0.23365(18) 0.0389(10) Uani 1 1 d . . .
H24A H 0.7597 0.7899 0.2099 0.047 Uiso 1 1 calc R . .
N25 N 0.8204(3) 1.0955(2) 0.17395(12) 0.0268(7) Uani 1 1 d . . .
C26 C 0.8415(4) 1.0933(3) 0.22633(15) 0.0301(9) Uani 1 1 d . . .
C27 C 0.8750(4) 1.1740(3) 0.25480(17) 0.0404(11) Uani 1 1 d . . .
H27A H 0.8883 1.1711 0.2914 0.048 Uiso 1 1 calc R . .
C28 C 0.8890(4) 1.2584(3) 0.23023(18) 0.0436(11) Uani 1 1 d . . .
H28A H 0.9121 1.3144 0.2495 0.052 Uiso 1 1 calc R . .
C29 C 0.8691(4) 1.2611(3) 0.17682(18) 0.0393(10) Uani 1 1 d . . .
H29A H 0.8786 1.3186 0.1588 0.047 Uiso 1 1 calc R . .
C30 C 0.8351(4) 1.1779(3) 0.15029(16) 0.0344(9) Uani 1 1 d . . .
H30A H 0.8216 1.1794 0.1137 0.041 Uiso 1 1 calc R . .
N31 N 0.7212(3) 1.0273(2) 0.06637(14) 0.0330(8) Uani 1 1 d . . .
C32 C 0.7892(5) 1.0272(3) 0.03027(17) 0.0399(11) Uani 1 1 d . . .
H32A H 0.8630 0.9974 0.0377 0.048 Uiso 1 1 calc R . .
C33 C 0.7570(5) 1.0688(4) -0.01791(18) 0.0524(13) Uani 1 1 d . . .
H33A H 0.8080 1.0692 -0.0428 0.063 Uiso 1 1 calc R . .
C34 C 0.6474(5) 1.1100(4) -0.0284(2) 0.0546(14) Uani 1 1 d . . .
H34A H 0.6221 1.1383 -0.0611 0.066 Uiso 1 1 calc R . .
C35 C 0.5767(5) 1.1098(3) 0.00808(19) 0.0469(12) Uani 1 1 d . . .
H35A H 0.5021 1.1383 0.0010 0.056 Uiso 1 1 calc R . .
C36 C 0.6135(4) 1.0677(3) 0.05565(18) 0.0371(10) Uani 1 1 d . . .
N37 N 0.5960(3) 1.0172(2) 0.13994(15) 0.0348(8) Uani 1 1 d . . .
C38 C 0.5444(4) 1.0637(3) 0.09723(19) 0.0378(10) Uani 1 1 d . . .
C39 C 0.4329(4) 1.1021(4) 0.0955(2) 0.0552(14) Uani 1 1 d . . .
H39A H 0.3972 1.1352 0.0657 0.066 Uiso 1 1 calc R . .
C40 C 0.3752(5) 1.0921(4) 0.1370(3) 0.0654(17) Uani 1 1 d . . .
H40A H 0.2992 1.1172 0.1357 0.078 Uiso 1 1 calc R . .
C41 C 0.4277(5) 1.0459(4) 0.1803(3) 0.0614(16) Uani 1 1 d . . .
H41A H 0.3898 1.0396 0.2096 0.074 Uiso 1 1 calc R . .
C42 C 0.5376(4) 1.0085(4) 0.1803(2) 0.0461(12) Uani 1 1 d . . .
H42A H 0.5736 0.9752 0.2100 0.055 Uiso 1 1 calc R . .
P10 P 0.79649(11) 0.54749(8) 0.20651(4) 0.0360(3) Uani 1 1 d . . .
F11 F 0.9063(3) 0.4818(2) 0.22575(13) 0.0560(8) Uani 1 1 d . . .
F12 F 0.8030(3) 0.5896(2) 0.26374(11) 0.0593(8) Uani 1 1 d . . .
F13 F 0.8792(2) 0.6303(2) 0.19256(11) 0.0470(7) Uani 1 1 d . . .
F14 F 0.6872(3) 0.6146(2) 0.18802(13) 0.0621(9) Uani 1 1 d . . .
F15 F 0.7883(3) 0.5056(2) 0.14981(11) 0.0590(8) Uani 1 1 d . . .
F16 F 0.7125(3) 0.4648(2) 0.22080(14) 0.0605(9) Uani 1 1 d . . .
P20 P 0.09064(15) 0.21264(12) 0.04366(5) 0.0608(4) Uani 1 1 d . . .
F21 F -0.0139(5) 0.2557(5) 0.0664(2) 0.133(2) Uani 1 1 d . . .
F22 F 0.1832(5) 0.2673(4) 0.08338(18) 0.1179(18) Uani 1 1 d . . .
F23 F 0.0849(4) 0.2960(3) 0.00299(17) 0.0995(16) Uani 1 1 d . . .
F24 F 0.1997(3) 0.1714(3) 0.02026(14) 0.0744(10) Uani 1 1 d . . .
F25 F 0.0095(4) 0.1531(5) 0.00122(19) 0.1263(19) Uani 1 1 d . . .
F26 F 0.0976(5) 0.1254(4) 0.08129(19) 0.1246(19) Uani 1 1 d . . .
C70 C -0.0202(15) 0.4979(14) 0.0492(8) 0.122(5) Uani 0.50 1 d PDU . 1
H70A H -0.0335 0.5002 0.0844 0.183 Uiso 0.50 1 d PR . 1
H70B H -0.0749 0.5386 0.0285 0.183 Uiso 0.50 1 d PR . 1
H70C H -0.0296 0.4336 0.0367 0.183 Uiso 0.50 1 d PR . 1
C71 C 0.0770(17) 0.5261(14) 0.0456(8) 0.117(4) Uani 0.50 1 d PDU A 1
C72 C 0.0988(14) 0.5212(11) -0.0026(7) 0.094(4) Uani 0.50 1 d PDU . 1
H72A H 0.1752 0.5419 -0.0067 0.141 Uiso 0.50 1 d PR . 1
H72B H 0.0875 0.4565 -0.0143 0.141 Uiso 0.50 1 d PR . 1
H72C H 0.0422 0.5615 -0.0226 0.141 Uiso 0.50 1 d PR . 1
O73 O 0.1561(14) 0.5514(11) 0.0786(6) 0.145(5) Uani 0.50 1 d PDU A 1
C80 C 0.4124(16) 0.6416(13) 0.1914(8) 0.126(5) Uani 0.50 1 d PDU B 2
H80A H 0.3605 0.6173 0.2133 0.190 Uiso 0.50 1 d PR B 2
H80B H 0.4827 0.6050 0.1965 0.190 Uiso 0.50 1 d PR B 2
H80C H 0.3764 0.6369 0.1561 0.190 Uiso 0.50 1 d PR B 2
C81 C 0.4348(16) 0.7250(14) 0.2023(8) 0.117(4) Uani 0.50 1 d PDU B 2
C82 C 0.4229(15) 0.7766(13) 0.1596(7) 0.115(5) Uani 0.50 1 d PDU B 2
H82A H 0.3859 0.8360 0.1652 0.173 Uiso 0.50 1 d PR B 2
H82B H 0.3762 0.7423 0.1323 0.173 Uiso 0.50 1 d PR B 2
H82C H 0.4978 0.7889 0.1502 0.173 Uiso 0.50 1 d PR B 2
O83 O 0.4418(15) 0.7672(11) 0.2432(7) 0.154(5) Uani 0.50 1 d PDU B 2
O100 O 0.3091(13) 0.6409(10) 0.1219(5) 0.141(6) Uani 0.50 1 d P C 3
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
N3 Ru1 N37 97.35(14) . . ?
N3 Ru1 N25 173.27(13) . . ?
N37 Ru1 N25 88.23(13) . . ?
N3 Ru1 N31 89.48(13) . . ?
N37 Ru1 N31 78.78(15) . . ?
N25 Ru1 N31 95.32(13) . . ?
N3 Ru1 N19 96.37(14) . . ?
N37 Ru1 N19 96.01(15) . . ?
N25 Ru1 N19 79.24(14) . . ?
N31 Ru1 N19 172.66(14) . . ?
N3 Ru1 N6 78.48(13) . . ?
N37 Ru1 N6 175.36(13) . . ?
N25 Ru1 N6 96.07(13) . . ?
N31 Ru1 N6 99.02(14) . . ?
N19 Ru1 N6 86.54(13) . . ?
C5 N1 N2 112.7(4) . . ?
C5 N1 C12 128.4(4) . . ?
N2 N1 C12 118.9(4) . . ?
N3 N2 N1 104.7(4) . . ?
N2 N3 C4 110.3(3) . . ?
N2 N3 Ru1 134.3(3) . . ?
C4 N3 Ru1 115.4(3) . . ?
N3 C4 C5 107.5(4) . . ?
N3 C4 C7 116.9(4) . . ?
C5 C4 C7 135.5(4) . . ?
N1 C5 C4 104.9(4) . . ?
N1 C5 H5A 127.6 . . ?
C4 C5 H5A 127.6 . . ?
C11 N6 C7 117.8(4) . . ?
C11 N6 Ru1 126.3(3) . . ?
C7 N6 Ru1 115.6(3) . . ?
N6 C7 C8 121.8(4) . . ?
N6 C7 C4 113.5(4) . . ?
C8 C7 C4 124.7(4) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
N6 C11 C10 122.5(4) . . ?
N6 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
N1 C12 C13 112.2(4) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 119.8(6) . . ?
C14 C13 C12 119.0(6) . . ?
C18 C13 C12 121.1(5) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C16 120.9(8) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 120.4(8) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C13 C18 C17 119.1(7) . . ?
C13 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C24 N19 C20 117.6(4) . . ?
C24 N19 Ru1 127.1(3) . . ?
C20 N19 Ru1 115.3(3) . . ?
N19 C20 C21 121.4(4) . . ?
N19 C20 C26 114.9(4) . . ?
C21 C20 C26 123.6(4) . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
N19 C24 C23 123.5(5) . . ?
N19 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C30 N25 C26 118.4(4) . . ?
C30 N25 Ru1 126.2(3) . . ?
C26 N25 Ru1 115.4(3) . . ?
N25 C26 C27 121.4(4) . . ?
N25 C26 C20 115.0(4) . . ?
C27 C26 C20 123.6(4) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C30 C29 C28 118.4(4) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
N25 C30 C29 122.8(4) . . ?
N25 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
C32 N31 C36 119.1(4) . . ?
C32 N31 Ru1 125.9(3) . . ?
C36 N31 Ru1 115.0(3) . . ?
N31 C32 C33 122.8(5) . . ?
N31 C32 H32A 118.6 . . ?
C33 C32 H32A 118.6 . . ?
C34 C33 C32 117.7(5) . . ?
C34 C33 H33A 121.2 . . ?
C32 C33 H33A 121.2 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
N31 C36 C35 120.5(5) . . ?
N31 C36 C38 115.3(4) . . ?
C35 C36 C38 124.2(4) . . ?
C42 N37 C38 118.6(4) . . ?
C42 N37 Ru1 124.9(3) . . ?
C38 N37 Ru1 116.4(3) . . ?
N37 C38 C39 120.2(5) . . ?
N37 C38 C36 114.4(4) . . ?
C39 C38 C36 125.5(5) . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C40 C41 C42 118.4(6) . . ?
C40 C41 H41A 120.8 . . ?
C42 C41 H41A 120.8 . . ?
N37 C42 C41 123.0(5) . . ?
N37 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
F13 P10 F15 90.26(17) . . ?
F13 P10 F11 90.47(17) . . ?
F15 P10 F11 90.67(19) . . ?
F13 P10 F14 89.12(17) . . ?
F15 P10 F14 90.22(19) . . ?
F11 P10 F14 179.0(2) . . ?
F13 P10 F16 179.5(2) . . ?
F15 P10 F16 90.11(19) . . ?
F11 P10 F16 89.91(18) . . ?
F14 P10 F16 90.50(19) . . ?
F13 P10 F12 90.32(17) . . ?
F15 P10 F12 179.2(2) . . ?
F11 P10 F12 89.83(18) . . ?
F14 P10 F12 89.28(19) . . ?
F16 P10 F12 89.31(18) . . ?
F21 P20 F26 91.6(3) . . ?
F21 P20 F23 91.1(2) . . ?
F26 P20 F23 176.4(3) . . ?
F21 P20 F22 93.1(3) . . ?
F26 P20 F22 89.9(3) . . ?
F23 P20 F22 92.3(3) . . ?
F21 P20 F25 93.2(4) . . ?
F26 P20 F25 90.0(3) . . ?
F23 P20 F25 87.5(3) . . ?
F22 P20 F25 173.6(3) . . ?
F21 P20 F24 178.3(3) . . ?
F26 P20 F24 89.7(3) . . ?
F23 P20 F24 87.7(2) . . ?
F22 P20 F24 85.7(3) . . ?
F25 P20 F24 87.9(3) . . ?
C71 C70 C72 118(2) . 3_565 ?
C71 C70 H70A 110.9 . . ?
C72 C70 H70A 130.5 3_565 . ?
C71 C70 H70B 108.0 . . ?
C72 C70 H70B 49.2 3_565 . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.6 . . ?
C72 C70 H70C 60.6 3_565 . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O73 C71 C70 130(2) . . ?
O73 C71 C72 117.3(19) . . ?
C70 C71 C72 112.1(18) . . ?
C71 C72 C70 129.0(17) . 3_565 ?
C71 C72 H72A 114.1 . . ?
C70 C72 H72A 116.3 3_565 . ?
C71 C72 H72B 108.4 . . ?
C70 C72 H72B 60.9 3_565 . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 105.8 . . ?
C70 C72 H72C 49.5 3_565 . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C81 C80 H80A 109.4 . . ?
C81 C80 H80B 109.3 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.7 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O83 C81 C80 131(2) . . ?
O83 C81 C82 117.8(18) . . ?
C80 C81 C82 109.6(19) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.6 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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 N3 2.038(3) . ?
Ru1 N37 2.044(4) . ?
Ru1 N25 2.054(3) . ?
Ru1 N31 2.056(4) . ?
Ru1 N19 2.062(4) . ?
Ru1 N6 2.084(3) . ?
N1 C5 1.333(6) . ?
N1 N2 1.353(5) . ?
N1 C12 1.473(6) . ?
N2 N3 1.331(5) . ?
N3 C4 1.361(5) . ?
C4 C5 1.374(6) . ?
C4 C7 1.448(6) . ?
C5 H5A 0.9500 . ?
N6 C11 1.349(5) . ?
N6 C7 1.363(5) . ?
C7 C8 1.389(6) . ?
C8 C9 1.378(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.546(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.352(9) . ?
C13 C18 1.370(9) . ?
C14 C15 1.363(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.368(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.359(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.404(8) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
N19 C24 1.343(6) . ?
N19 C20 1.359(6) . ?
C20 C21 1.369(7) . ?
C20 C26 1.477(6) . ?
C21 C22 1.382(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
N25 C30 1.335(5) . ?
N25 C26 1.360(5) . ?
C26 C27 1.380(6) . ?
C27 C28 1.370(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
N31 C32 1.329(6) . ?
N31 C36 1.367(6) . ?
C32 C33 1.392(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.359(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(7) . ?
C35 H35A 0.9500 . ?
C36 C38 1.457(7) . ?
N37 C42 1.352(7) . ?
N37 C38 1.356(6) . ?
C38 C39 1.403(7) . ?
C39 C40 1.375(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.368(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.386(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
P10 F13 1.589(3) . ?
P10 F15 1.591(3) . ?
P10 F11 1.596(3) . ?
P10 F14 1.599(3) . ?
P10 F16 1.601(3) . ?
P10 F12 1.606(3) . ?
P20 F21 1.562(5) . ?
P20 F26 1.567(4) . ?
P20 F23 1.578(4) . ?
P20 F22 1.579(5) . ?
P20 F25 1.584(5) . ?
P20 F24 1.605(4) . ?
C70 C71 1.22(2) . ?
C70 C72 1.44(3) 3_565 ?
C70 H70A 0.9601 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 O73 1.217(16) . ?
C71 C72 1.33(2) . ?
C72 C70 1.44(3) 3_565 ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C80 C81 1.22(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 O83 1.219(17) . ?
C81 C82 1.32(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
O100 H80C 1.0979 . ?
