#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:06:57 +0200 (mar 06 de oct de 2020) $
#$Revision: 257232 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/69/7126995.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_7126995
loop_
_publ_author_name
'Park, Sungho V.'
'Fry, Charles G.'
'Bill, Eckhard'
'Berry, John F.'
_publ_section_title
;
 A metastable RuIII azido complex with metallo-Staudinger
 reactivity.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10738
_journal_page_last               10741
_journal_paper_doi               10.1039/d0cc04426a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C32 H31 N5 O Ru, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C38 H43 F12 N5 O3 P2 Ru'
_chemical_formula_weight         1008.78
_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             2018-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.141(12)
_cell_angle_beta                 91.774(15)
_cell_angle_gamma                117.690(10)
_cell_formula_units_Z            2
_cell_length_a                   12.725(4)
_cell_length_b                   12.889(4)
_cell_length_c                   15.603(5)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.136
_cell_measurement_theta_min      2.668
_cell_volume                     2010.7(12)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         1.471
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+0.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8081
_reflns_number_total             9994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04426a2.cif
_cod_data_source_block           berry719
_cod_depositor_comments
'Adding full bibliography for 7126994--7126998.cif.'
_cod_original_cell_volume        2010.9(10)
_cod_database_code               7126995
_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.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.946
_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. Rigid bond restraints
 O1, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_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 0.12592(2) 0.58374(2) 0.28163(2) 0.01434(6) Uani 1 1 d . . . . .
O1 O 0.06220(14) 0.70287(15) 0.26843(11) 0.0205(3) Uani 1 1 d . U . . .
N1 N 0.18023(15) 0.46018(17) 0.28599(12) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.12152(16) 0.63145(17) 0.42450(12) 0.0155(4) Uani 1 1 d . . . . .
N3 N 0.30835(15) 0.73634(17) 0.34162(12) 0.0145(3) Uani 1 1 d . . . . .
N4 N 0.13365(15) 0.52952(17) 0.13910(12) 0.0152(4) Uani 1 1 d . . . . .
N5 N -0.05240(16) 0.42327(17) 0.21418(12) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.26129(19) 0.4969(2) 0.36591(15) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.2891(2) 0.4088(2) 0.37414(16) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.345489 0.435450 0.430553 0.025 Uiso 1 1 calc R . . . .
C3 C 0.2344(2) 0.2825(2) 0.30004(16) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.250775 0.220401 0.305736 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1555(2) 0.2465(2) 0.21732(16) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.118879 0.160191 0.164997 0.026 Uiso 1 1 calc R . . . .
C5 C 0.13037(19) 0.3372(2) 0.21129(15) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.31804(19) 0.6380(2) 0.44754(15) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.4134(2) 0.6640(2) 0.52786(15) 0.0202(5) Uani 1 1 d . . . . .
H7A H 0.372570 0.604352 0.555936 0.030 Uiso 1 1 calc GR . . . .
H7B H 0.452150 0.755667 0.578133 0.030 Uiso 1 1 calc GR . . . .
H7C H 0.476235 0.648592 0.500833 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.21544(19) 0.6551(2) 0.48783(15) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.2173(2) 0.6931(2) 0.58491(15) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.284009 0.710309 0.628402 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1227(2) 0.7061(2) 0.61836(16) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.123118 0.730835 0.684362 0.028 Uiso 1 1 calc R . . . .
C11 C 0.0273(2) 0.6823(2) 0.55388(16) 0.0233(5) Uani 1 1 d . . . . .
H11 H -0.038899 0.690839 0.574712 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0306(2) 0.6462(2) 0.45913(15) 0.0198(4) Uani 1 1 d . . . . .
H12 H -0.034798 0.630711 0.415335 0.024 Uiso 1 1 calc R . . . .
C13 C 0.38107(19) 0.7383(2) 0.40820(15) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.5069(2) 0.8275(2) 0.43957(16) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.557169 0.825611 0.484574 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5591(2) 0.9192(2) 0.40513(16) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.645532 0.978789 0.424459 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4832(2) 0.9226(2) 0.34202(16) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.515712 0.987287 0.319776 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3595(2) 0.8300(2) 0.31240(15) 0.0190(4) Uani 1 1 d . . . . .
H17 H 0.307421 0.832224 0.269057 0.023 Uiso 1 1 calc R . . . .
C18 C 0.04418(19) 0.3030(2) 0.12079(15) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.0057(2) 0.1646(2) 0.04138(15) 0.0205(4) Uani 1 1 d . . . . .
H19A H 0.079320 0.161962 0.027568 0.031 Uiso 1 1 calc GR . . . .
H19B H -0.045893 0.144831 -0.017353 0.031 Uiso 1 1 calc GR . . . .
H19C H -0.040654 0.098880 0.063402 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.10775(18) 0.4050(2) 0.08292(14) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.1318(2) 0.3702(2) -0.00742(16) 0.0223(5) Uani 1 1 d . . . . .
H21 H 0.118766 0.284493 -0.044227 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1748(2) 0.4610(2) -0.04364(16) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.193669 0.439280 -0.104391 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1895(2) 0.5834(2) 0.01064(16) 0.0241(5) Uani 1 1 d . . . . .
H23 H 0.213622 0.645559 -0.013867 0.029 Uiso 1 1 calc R . . . .
C24 C 0.16864(19) 0.6135(2) 0.10055(15) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.179450 0.698097 0.137602 0.023 Uiso 1 1 calc R . . . .
C25 C -0.07055(19) 0.3067(2) 0.14611(14) 0.0161(4) Uani 1 1 d . . . . .
C26 C -0.1883(2) 0.1978(2) 0.09935(15) 0.0194(4) Uani 1 1 d . . . . .
H26 H -0.199458 0.116780 0.052299 0.023 Uiso 1 1 calc R . . . .
C27 C -0.2898(2) 0.2061(2) 0.12070(16) 0.0220(5) Uani 1 1 d . . . . .
H27 H -0.370590 0.131076 0.089891 0.026 Uiso 1 1 calc R . . . .
C28 C -0.2709(2) 0.3265(2) 0.18817(15) 0.0204(5) Uani 1 1 d . . . . .
H28 H -0.338510 0.336144 0.203796 0.024 Uiso 1 1 calc R . . . .
C29 C -0.15229(19) 0.4315(2) 0.23179(15) 0.0177(4) Uani 1 1 d . . . . .
H29 H -0.139798 0.514249 0.276740 0.021 Uiso 1 1 calc R . . . .
C30 C 0.0811(2) 0.8164(2) 0.31595(17) 0.0250(5) Uani 1 1 d . U . . .
C31 C 0.0228(3) 0.8684(3) 0.27247(19) 0.0352(6) Uani 1 1 d . . . . .
H31A H 0.077735 0.913609 0.240036 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.008008 0.930571 0.323549 0.053 Uiso 1 1 calc GR . . . .
H31C H -0.055572 0.794868 0.225437 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.1624(2) 0.9077(2) 0.41562(17) 0.0293(5) Uani 1 1 d . . . . .
H32A H 0.113635 0.926263 0.460174 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.226348 0.990275 0.417854 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.200979 0.866788 0.434623 0.044 Uiso 1 1 calc GR . . . .
P1 P 0.62210(5) 0.93827(6) 0.81578(4) 0.01925(12) Uani 1 1 d . . . . .
F1 F 0.65890(12) 0.94046(14) 0.71848(9) 0.0281(3) Uani 1 1 d . . . . .
F2 F 0.75406(12) 0.96532(14) 0.85618(10) 0.0298(3) Uani 1 1 d . . . . .
F3 F 0.67619(14) 1.09371(13) 0.86311(10) 0.0327(3) Uani 1 1 d . . . . .
F4 F 0.48970(12) 0.91166(14) 0.77455(10) 0.0276(3) Uani 1 1 d . . . . .
F5 F 0.56678(13) 0.78312(13) 0.76718(10) 0.0304(3) Uani 1 1 d . . . . .
F6 F 0.58575(12) 0.93774(14) 0.91272(9) 0.0284(3) Uani 1 1 d . . . . .
P2 P 0.74864(6) 0.70291(7) 0.40891(5) 0.02640(14) Uani 1 1 d . . . . .
F7 F 0.7734(3) 0.6499(2) 0.30596(16) 0.0861(8) Uani 1 1 d . . . . .
F8 F 0.89137(16) 0.8021(2) 0.4548(2) 0.0822(8) Uani 1 1 d . . . . .
F9 F 0.73779(16) 0.81210(16) 0.39213(11) 0.0411(4) Uani 1 1 d . . . . .
F10 F 0.60612(17) 0.60319(18) 0.36286(15) 0.0642(6) Uani 1 1 d . . . . .
F11 F 0.76138(14) 0.59326(15) 0.42543(12) 0.0375(4) Uani 1 1 d . . . . .
F12 F 0.72343(18) 0.75591(17) 0.51138(11) 0.0474(4) Uani 1 1 d . . . . .
O2 O 0.6166(2) 0.6144(2) 0.10831(18) 0.0576(6) Uani 1 1 d . . . . .
C33 C 0.5288(3) 0.5435(3) 0.1290(2) 0.0378(6) Uani 1 1 d . . . . .
C34 C 0.4954(4) 0.4090(3) 0.1091(3) 0.0589(9) Uani 1 1 d . . . . .
H34A H 0.550364 0.386181 0.074220 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.410238 0.346459 0.069534 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.503332 0.404797 0.170108 0.088 Uiso 1 1 calc GR . . . .
C35 C 0.4501(3) 0.5926(3) 0.1774(2) 0.0460(7) Uani 1 1 d . . . . .
H35A H 0.496118 0.689317 0.208734 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.426447 0.562070 0.226060 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.375973 0.558654 0.129176 0.069 Uiso 1 1 calc GR . . . .
O3 O 0.8299(3) 0.9237(3) 0.1037(2) 0.0985(11) Uani 1 1 d . U . A 1
C36 C 0.7561(3) 0.9226(3) 0.1505(3) 0.0524(9) Uani 1 1 d . . . A 1
C37 C 0.7844(3) 0.9515(3) 0.2539(2) 0.0508(8) Uani 1 1 d . . . A 1
H37A H 0.743045 0.868708 0.258417 0.076 Uiso 1 1 calc GR . . A 1
H37B H 0.755381 1.009089 0.291645 0.076 Uiso 1 1 calc GR . . A 1
H37C H 0.873480 0.995578 0.279241 0.076 Uiso 1 1 calc GR . . A 1
C38 C 0.6289(4) 0.8899(4) 0.1088(3) 0.0624(10) Uani 1 1 d . . . A 1
H38A H 0.618976 0.871243 0.040903 0.094 Uiso 1 1 calc GR . . A 1
H38B H 0.619188 0.965145 0.145179 0.094 Uiso 1 1 calc GR . . A 1
H38C H 0.566455 0.812321 0.113570 0.094 Uiso 1 1 calc GR . . A 1
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'
O O 0.0106 0.0060 '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
N1 Ru1 O1 176.42(6) . . ?
N1 Ru1 N2 86.93(7) . . ?
N1 Ru1 N3 88.23(7) . . ?
N1 Ru1 N4 89.99(7) . . ?
N1 Ru1 N5 89.14(7) . . ?
N2 Ru1 O1 95.73(6) . . ?
N2 Ru1 N5 99.00(7) . . ?
N3 Ru1 O1 94.42(7) . . ?
N3 Ru1 N2 84.06(7) . . ?
N3 Ru1 N5 175.85(7) . . ?
N4 Ru1 O1 87.35(6) . . ?
N4 Ru1 N2 176.92(7) . . ?
N4 Ru1 N3 95.75(7) . . ?
N4 Ru1 N5 81.04(7) . . ?
N5 Ru1 O1 88.07(7) . . ?
C30 O1 Ru1 138.38(15) . . ?
C1 N1 Ru1 120.36(14) . . ?
C5 N1 Ru1 120.18(14) . . ?
C5 N1 C1 119.35(18) . . ?
C8 N2 Ru1 119.78(14) . . ?
C12 N2 Ru1 122.41(14) . . ?
C12 N2 C8 117.74(18) . . ?
C13 N3 Ru1 119.49(14) . . ?
C17 N3 Ru1 122.08(14) . . ?
C17 N3 C13 118.30(18) . . ?
C20 N4 Ru1 118.51(13) . . ?
C24 N4 Ru1 123.33(15) . . ?
C24 N4 C20 118.09(18) . . ?
C25 N5 Ru1 119.19(14) . . ?
C29 N5 Ru1 122.57(15) . . ?
C29 N5 C25 118.16(18) . . ?
N1 C1 C2 121.0(2) . . ?
N1 C1 C6 117.62(18) . . ?
C2 C1 C6 121.34(19) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.06(19) . . ?
N1 C5 C18 117.27(18) . . ?
C4 C5 C18 121.67(19) . . ?
C1 C6 C8 108.96(17) . . ?
C1 C6 C13 110.03(16) . . ?
C7 C6 C1 109.98(17) . . ?
C7 C6 C8 110.03(17) . . ?
C7 C6 C13 109.27(17) . . ?
C8 C6 C13 108.55(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C6 117.17(17) . . ?
N2 C8 C9 120.79(19) . . ?
C9 C8 C6 122.04(18) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(2) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 123.8(2) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N3 C13 C6 117.27(18) . . ?
N3 C13 C14 121.00(19) . . ?
C14 C13 C6 121.72(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 H16 120.8 . . ?
N3 C17 C16 123.4(2) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C5 C18 C19 109.66(18) . . ?
C5 C18 C20 110.90(17) . . ?
C5 C18 C25 109.57(16) . . ?
C19 C18 C20 109.46(17) . . ?
C19 C18 C25 109.97(17) . . ?
C25 C18 C20 107.25(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 117.24(17) . . ?
N4 C20 C21 120.77(19) . . ?
C21 C20 C18 121.89(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 123.5(2) . . ?
N4 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N5 C25 C18 117.30(18) . . ?
N5 C25 C26 120.74(19) . . ?
C26 C25 C18 121.91(19) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(2) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.5(2) . . ?
C29 C28 H28 120.8 . . ?
N5 C29 C28 123.5(2) . . ?
N5 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
O1 C30 C31 120.3(2) . . ?
O1 C30 C32 123.3(2) . . ?
C32 C30 C31 116.4(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 P1 F4 89.84(8) . . ?
F2 P1 F1 89.73(8) . . ?
F2 P1 F3 90.10(8) . . ?
F2 P1 F4 179.52(8) . . ?
F3 P1 F1 89.52(8) . . ?
F3 P1 F4 89.68(8) . . ?
F5 P1 F1 89.94(8) . . ?
F5 P1 F2 90.68(8) . . ?
F5 P1 F3 179.05(9) . . ?
F5 P1 F4 89.54(8) . . ?
F5 P1 F6 90.70(8) . . ?
F6 P1 F1 179.33(8) . . ?
F6 P1 F2 90.46(8) . . ?
F6 P1 F3 89.84(8) . . ?
F6 P1 F4 89.97(8) . . ?
F7 P2 F9 90.48(9) . . ?
F7 P2 F11 89.00(9) . . ?
F8 P2 F7 89.50(15) . . ?
F8 P2 F9 89.78(10) . . ?
F8 P2 F11 89.60(10) . . ?
F8 P2 F12 90.68(13) . . ?
F9 P2 F11 179.20(9) . . ?
F10 P2 F7 90.33(14) . . ?
F10 P2 F8 179.72(14) . . ?
F10 P2 F9 90.44(10) . . ?
F10 P2 F11 90.18(10) . . ?
F10 P2 F12 89.49(11) . . ?
F12 P2 F7 179.71(11) . . ?
F12 P2 F9 89.29(9) . . ?
F12 P2 F11 91.23(9) . . ?
O2 C33 C34 123.0(3) . . ?
O2 C33 C35 120.1(3) . . ?
C34 C33 C35 116.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 121.3(4) . . ?
O3 C36 C38 122.9(4) . . ?
C37 C36 C38 115.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O1 2.1102(16) . ?
Ru1 N1 2.0307(18) . ?
Ru1 N2 2.0768(18) . ?
Ru1 N3 2.0757(18) . ?
Ru1 N4 2.0737(18) . ?
Ru1 N5 2.0770(18) . ?
O1 C30 1.247(3) . ?
N1 C1 1.359(3) . ?
N1 C5 1.357(3) . ?
N2 C8 1.360(3) . ?
N2 C12 1.352(3) . ?
N3 C13 1.354(3) . ?
N3 C17 1.345(3) . ?
N4 C20 1.355(3) . ?
N4 C24 1.346(3) . ?
N5 C25 1.359(3) . ?
N5 C29 1.351(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.534(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C18 1.535(3) . ?
C6 C7 1.534(3) . ?
C6 C8 1.535(3) . ?
C6 C13 1.543(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.540(3) . ?
C18 C20 1.544(3) . ?
C18 C25 1.542(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.500(3) . ?
C30 C32 1.485(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P1 F1 1.6095(14) . ?
P1 F2 1.5989(15) . ?
P1 F3 1.5990(16) . ?
P1 F4 1.6100(15) . ?
P1 F5 1.5927(15) . ?
P1 F6 1.5970(14) . ?
P2 F7 1.5861(19) . ?
P2 F8 1.577(2) . ?
P2 F9 1.5926(16) . ?
P2 F10 1.5762(19) . ?
P2 F11 1.6083(16) . ?
P2 F12 1.5820(17) . ?
O2 C33 1.222(3) . ?
C33 C34 1.472(4) . ?
C33 C35 1.495(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O3 C36 1.206(4) . ?
C36 C37 1.496(5) . ?
C36 C38 1.518(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 O1 C30 C31 172.90(16) . . . . ?
Ru1 O1 C30 C32 -5.9(4) . . . . ?
Ru1 N1 C1 C2 172.99(15) . . . . ?
Ru1 N1 C1 C6 -5.4(2) . . . . ?
Ru1 N1 C5 C4 -172.63(15) . . . . ?
Ru1 N1 C5 C18 6.7(2) . . . . ?
Ru1 N2 C8 C6 -2.9(2) . . . . ?
Ru1 N2 C8 C9 177.02(15) . . . . ?
Ru1 N2 C12 C11 -177.56(17) . . . . ?
Ru1 N3 C13 C6 -9.5(2) . . . . ?
Ru1 N3 C13 C14 170.74(16) . . . . ?
Ru1 N3 C17 C16 -171.76(16) . . . . ?
Ru1 N4 C20 C18 14.6(2) . . . . ?
Ru1 N4 C20 C21 -168.89(16) . . . . ?
Ru1 N4 C24 C23 171.08(17) . . . . ?
Ru1 N5 C25 C18 -2.0(2) . . . . ?
Ru1 N5 C25 C26 -179.73(14) . . . . ?
Ru1 N5 C29 C28 -179.83(15) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
N1 C1 C6 C7 -176.02(17) . . . . ?
N1 C1 C6 C8 63.3(2) . . . . ?
N1 C1 C6 C13 -55.6(2) . . . . ?
N1 C5 C18 C19 175.28(17) . . . . ?
N1 C5 C18 C20 54.3(2) . . . . ?
N1 C5 C18 C25 -63.9(2) . . . . ?
N2 C8 C9 C10 0.8(3) . . . . ?
N3 C13 C14 C15 2.3(3) . . . . ?
N4 C20 C21 C22 -4.5(3) . . . . ?
N5 C25 C26 C27 0.5(3) . . . . ?
C1 N1 C5 C4 3.6(3) . . . . ?
C1 N1 C5 C18 -177.11(17) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C1 C6 C8 N2 -57.5(2) . . . . ?
C1 C6 C8 C9 122.6(2) . . . . ?
C1 C6 C13 N3 64.1(2) . . . . ?
C1 C6 C13 C14 -116.1(2) . . . . ?
C2 C1 C6 C7 5.6(3) . . . . ?
C2 C1 C6 C8 -115.1(2) . . . . ?
C2 C1 C6 C13 126.0(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 N1 -1.2(3) . . . . ?
C3 C4 C5 C18 179.53(19) . . . . ?
C4 C5 C18 C19 -5.4(3) . . . . ?
C4 C5 C18 C20 -126.4(2) . . . . ?
C4 C5 C18 C25 115.4(2) . . . . ?
C5 N1 C1 C2 -3.2(3) . . . . ?
C5 N1 C1 C6 178.41(17) . . . . ?
C5 C18 C20 N4 -67.0(2) . . . . ?
C5 C18 C20 C21 116.5(2) . . . . ?
C5 C18 C25 N5 60.5(2) . . . . ?
C5 C18 C25 C26 -121.8(2) . . . . ?
C6 C1 C2 C3 178.77(19) . . . . ?
C6 C8 C9 C10 -179.3(2) . . . . ?
C6 C13 C14 C15 -177.5(2) . . . . ?
C7 C6 C8 N2 -178.12(18) . . . . ?
C7 C6 C8 C9 2.0(3) . . . . ?
C7 C6 C13 N3 -175.06(18) . . . . ?
C7 C6 C13 C14 4.7(3) . . . . ?
C8 N2 C12 C11 -0.6(3) . . . . ?
C8 C6 C13 N3 -55.1(2) . . . . ?
C8 C6 C13 C14 124.7(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 N2 0.5(4) . . . . ?
C12 N2 C8 C6 -179.94(18) . . . . ?
C12 N2 C8 C9 0.0(3) . . . . ?
C13 N3 C17 C16 4.2(3) . . . . ?
C13 C6 C8 N2 62.4(2) . . . . ?
C13 C6 C8 C9 -117.6(2) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C17 -3.3(3) . . . . ?
C15 C16 C17 N3 0.1(3) . . . . ?
C17 N3 C13 C6 174.44(18) . . . . ?
C17 N3 C13 C14 -5.4(3) . . . . ?
C18 C20 C21 C22 171.9(2) . . . . ?
C18 C25 C26 C27 -177.06(19) . . . . ?
C19 C18 C20 N4 171.87(18) . . . . ?
C19 C18 C20 C21 -4.6(3) . . . . ?
C19 C18 C25 N5 -178.89(17) . . . . ?
C19 C18 C25 C26 -1.2(3) . . . . ?
C20 N4 C24 C23 -5.7(3) . . . . ?
C20 C18 C25 N5 -59.9(2) . . . . ?
C20 C18 C25 C26 117.7(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C24 4.1(3) . . . . ?
C22 C23 C24 N4 -0.4(3) . . . . ?
C24 N4 C20 C18 -168.46(18) . . . . ?
C24 N4 C20 C21 8.1(3) . . . . ?
C25 N5 C29 C28 3.5(3) . . . . ?
C25 C18 C20 N4 52.6(2) . . . . ?
C25 C18 C20 C21 -123.9(2) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C27 C28 C29 N5 -1.5(3) . . . . ?
C29 N5 C25 C18 174.77(17) . . . . ?
C29 N5 C25 C26 -2.9(3) . . . . ?
