#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:42:35 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134334.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_4134334
loop_
_publ_author_name
'Vereshchuk, Nataliia'
'Matheu, Roc'
'Benet-Buchholz, Jordi'
'Pipelier, Muriel'
'Lebreton, Jacques'
'Dubreuil, Didier'
'Tessier, Arnaud'
'Gimbert-Suriñach, Carolina'
'Ertem, Mehmed Z.'
'Llobet, Antoni'
_publ_section_title
;
 Second Coordination Sphere Effects in an Evolved Ru Complex Based on a
 Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11935
_journal_year                    2020
_chemical_formula_sum            'C25 H28 F6 N5 O9 P3 Ru'
_chemical_formula_weight         850.50
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.5214(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.6744(15)
_cell_length_b                   9.5767(4)
_cell_length_c                   19.9789(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.12
_cell_measurement_theta_min      2.21
_cell_volume                     6422.9(5)
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_molecular_graphics
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.120
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         13040
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0176P)²+16.8918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10521
_reflns_number_total             13040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11935_si_003.cif
_cod_data_source_block           mo_NVP8_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4134334
_shelx_shelxl_version_number     2014/7
_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_min   0.867
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 0.37903(2) 0.67201(2) 0.53134(2) 0.01118(3) Uani 1 1 d . . . . .
C1 C 0.41343(5) 0.61993(18) 0.66860(9) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.41412(6) 0.56222(19) 0.73265(9) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.4363 0.5770 0.7644 0.023 Uiso 1 1 calc R U . . .
C3 C 0.38177(6) 0.48240(19) 0.74937(10) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.3819 0.4414 0.7927 0.024 Uiso 1 1 calc R U . . .
C4 C 0.34925(6) 0.46238(18) 0.70308(9) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.3269 0.4100 0.7149 0.022 Uiso 1 1 calc R U . . .
C5 C 0.34986(5) 0.51985(17) 0.63931(9) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.31735(5) 0.51968(17) 0.58532(9) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.27945(6) 0.4639(2) 0.58728(11) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.2723 0.4141 0.6257 0.026 Uiso 1 1 calc R U . . .
C8 C 0.25196(6) 0.4818(2) 0.53210(12) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.2261 0.4421 0.5325 0.035 Uiso 1 1 calc R U . . .
C9 C 0.26209(6) 0.5577(2) 0.47609(11) 0.0256(4) Uani 1 1 d . . . . .
H9 H 0.2433 0.5704 0.4385 0.031 Uiso 1 1 calc R U . . .
C10 C 0.30012(5) 0.61423(18) 0.47649(9) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.31680(6) 0.69835(18) 0.42320(9) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.29386(6) 0.7436(2) 0.36640(10) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.2664 0.7208 0.3603 0.025 Uiso 1 1 calc R U . . .
C13 C 0.31156(7) 0.8223(2) 0.31881(11) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.2961 0.8588 0.2810 0.030 Uiso 1 1 calc R U . . .
C14 C 0.35228(6) 0.8473(2) 0.32706(10) 0.0215(4) Uani 1 1 d . . . . .
H14 H 0.3650 0.8983 0.2941 0.026 Uiso 1 1 calc R U . . .
C15 C 0.37442(6) 0.79694(17) 0.38420(9) 0.0160(3) Uani 1 1 d . . . . .
C16 C 0.43969(6) 0.4424(2) 0.52236(10) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.4533 0.4949 0.5574 0.026 Uiso 1 1 calc R U . . .
C17 C 0.45774(6) 0.3234(2) 0.49977(11) 0.0254(4) Uani 1 1 d . . . . .
H17 H 0.4831 0.2953 0.5192 0.030 Uiso 1 1 calc R U . . .
C18 C 0.43841(6) 0.24573(19) 0.44860(10) 0.0217(4) Uani 1 1 d . . . . .
H18 H 0.4502 0.1636 0.4324 0.026 Uiso 1 1 calc R U . . .
C19 C 0.40151(6) 0.29053(19) 0.42171(10) 0.0213(4) Uani 1 1 d . . . . .
H19 H 0.3876 0.2401 0.3862 0.026 Uiso 1 1 calc R U . . .
C20 C 0.38504(6) 0.41018(18) 0.44730(9) 0.0172(3) Uani 1 1 d . . . . .
H20 H 0.3595 0.4393 0.4291 0.021 Uiso 1 1 calc R U . . .
C21 C 0.33648(5) 0.86711(18) 0.62127(9) 0.0157(3) Uani 1 1 d . . . . .
H21 H 0.3296 0.7817 0.6416 0.019 Uiso 1 1 calc R U . . .
C22 C 0.32379(6) 0.99096(19) 0.64844(10) 0.0210(4) Uani 1 1 d . . . . .
H22 H 0.3084 0.9900 0.6863 0.025 Uiso 1 1 calc R U . . .
C23 C 0.33383(7) 1.1159(2) 0.61957(12) 0.0291(5) Uani 1 1 d . . . . .
H23 H 0.3254 1.2023 0.6370 0.035 Uiso 1 1 calc R U . . .
C24 C 0.35637(8) 1.1122(2) 0.56471(13) 0.0341(6) Uani 1 1 d . . . . .
H24 H 0.3639 1.1965 0.5440 0.041 Uiso 1 1 calc R U . . .
C25 C 0.36790(7) 0.98459(19) 0.54018(11) 0.0234(4) Uani 1 1 d . . . . .
H25 H 0.3834 0.9834 0.5025 0.028 Uiso 1 1 calc R U . . .
N1 N 0.38242(5) 0.59543(14) 0.62354(7) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.32677(4) 0.59234(14) 0.52968(7) 0.0137(3) Uani 1 1 d . . . . .
N3 N 0.35669(5) 0.72878(14) 0.43366(7) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.40376(4) 0.48692(14) 0.49688(7) 0.0136(2) Uani 1 1 d . . . . .
N5 N 0.35808(5) 0.86210(15) 0.56741(8) 0.0148(3) Uani 1 1 d . . . . .
O1 O 0.43902(4) 0.74968(13) 0.56094(6) 0.0159(2) Uani 1 1 d . . . . .
O2 O 0.49064(4) 0.68455(14) 0.65766(7) 0.0196(3) Uani 1 1 d . . . . .
O3 O 0.44224(5) 0.88442(14) 0.66868(7) 0.0203(3) Uani 1 1 d D . . . .
H1O3 H 0.4468(8) 0.872(3) 0.7097(5) 0.030 Uiso 1 1 d D U . . .
O4 O 0.44289(5) 0.65721(13) 0.39712(7) 0.0209(3) Uani 1 1 d D . . . .
H1O4 H 0.4611(6) 0.634(3) 0.3729(12) 0.031 Uiso 1 1 d D U . . .
O5 O 0.44301(4) 0.89390(14) 0.45258(7) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.4438 0.8419 0.4865 0.030 Uiso 1 1 calc R U . . .
O6 O 0.43994(5) 0.88056(14) 0.32726(7) 0.0219(3) Uani 1 1 d . . . . .
P2 P 0.42854(2) 0.80776(4) 0.38872(2) 0.01562(9) Uani 1 1 d . . . . .
P3 P 0.44997(2) 0.74014(5) 0.63666(2) 0.01435(8) Uani 1 1 d . . . . .
P1B P 0.29197(2) 0.72873(5) 0.80468(3) 0.01845(9) Uani 1 1 d . . . . .
F1B F 0.31088(4) 0.58257(14) 0.82930(7) 0.0307(3) Uani 1 1 d . . . . .
F2B F 0.33454(4) 0.77980(16) 0.78349(7) 0.0335(3) Uani 1 1 d . . . . .
F3B F 0.28231(4) 0.66623(14) 0.73050(6) 0.0277(3) Uani 1 1 d . . . . .
F4B F 0.24906(4) 0.67876(14) 0.82543(7) 0.0291(3) Uani 1 1 d . . . . .
F5B F 0.30163(4) 0.79168(16) 0.87829(7) 0.0358(3) Uani 1 1 d . . . . .
F6B F 0.27241(5) 0.87447(14) 0.77990(8) 0.0355(3) Uani 1 1 d . . . . .
O1W O 0.45034(5) 0.86034(15) 0.79245(7) 0.0222(3) Uani 1 1 d . . . . .
H1W1 H 0.4497(9) 0.943(3) 0.8102(9) 0.035(8) Uiso 1 1 d D . . . .
H2W1 H 0.4708(11) 0.817(3) 0.8100(17) 0.052(10) Uiso 1 1 d . . . . .
O2W O 0.49400(5) 0.58315(17) 0.32665(9) 0.0280(3) Uani 1 1 d . . . . .
H2W2 H 0.5016(10) 0.494(4) 0.3329(17) 0.052(10) Uiso 1 1 d . . . . .
H1W2 H 0.5123(11) 0.643(4) 0.3179(18) 0.055(10) Uiso 1 1 d . . . . .
O3W O 0.45188(6) 0.78119(19) 0.19619(10) 0.0338(4) Uani 1 1 d . . . . .
H1W3 H 0.4528(13) 0.806(4) 0.238(2) 0.080(14) Uiso 1 1 d . . . . .
H2W3 H 0.4510(12) 0.865(4) 0.172(2) 0.069(12) Uiso 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'
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'
F F 0.0171 0.0103 '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
N2 Ru1 N1 81.60(6) . . ?
N2 Ru1 N4 92.61(6) . . ?
N1 Ru1 N4 89.83(6) . . ?
N2 Ru1 N5 91.04(6) . . ?
N1 Ru1 N5 89.89(6) . . ?
N4 Ru1 N5 176.25(6) . . ?
N2 Ru1 N3 80.00(6) . . ?
N1 Ru1 N3 161.58(6) . . ?
N4 Ru1 N3 92.06(6) . . ?
N5 Ru1 N3 89.38(6) . . ?
N2 Ru1 O1 165.11(6) . . ?
N1 Ru1 O1 83.69(6) . . ?
N4 Ru1 O1 89.66(5) . . ?
N5 Ru1 O1 86.59(5) . . ?
N3 Ru1 O1 114.64(5) . . ?
N1 C1 C2 120.13(17) . . ?
N1 C1 P3 112.52(13) . . ?
C2 C1 P3 127.24(15) . . ?
C1 C2 C3 118.78(18) . . ?
C4 C3 C2 120.42(17) . . ?
C5 C4 C3 119.19(17) . . ?
N1 C5 C4 119.31(17) . . ?
N1 C5 C6 113.17(15) . . ?
C4 C5 C6 127.33(17) . . ?
N2 C6 C7 119.42(17) . . ?
N2 C6 C5 112.76(15) . . ?
C7 C6 C5 127.68(17) . . ?
C6 C7 C8 119.05(18) . . ?
C7 C8 C9 120.55(19) . . ?
C10 C9 C8 118.72(19) . . ?
N2 C10 C9 119.89(17) . . ?
N2 C10 C11 112.56(15) . . ?
C9 C10 C11 127.54(17) . . ?
N3 C11 C12 122.11(17) . . ?
N3 C11 C10 115.31(15) . . ?
C12 C11 C10 122.58(17) . . ?
C13 C12 C11 119.23(19) . . ?
C12 C13 C14 119.13(18) . . ?
C13 C14 C15 119.68(18) . . ?
N3 C15 C14 121.45(18) . . ?
N3 C15 P2 119.08(13) . . ?
C14 C15 P2 119.20(14) . . ?
N4 C16 C17 122.90(18) . . ?
C16 C17 C18 119.36(19) . . ?
C19 C18 C17 118.42(17) . . ?
C18 C19 C20 119.08(18) . . ?
N4 C20 C19 122.89(17) . . ?
N5 C21 C22 123.11(16) . . ?
C23 C22 C21 118.97(18) . . ?
C22 C23 C24 118.50(18) . . ?
C23 C24 C25 119.35(19) . . ?
N5 C25 C24 122.83(18) . . ?
C1 N1 C5 122.09(15) . . ?
C1 N1 Ru1 122.94(12) . . ?
C5 N1 Ru1 114.91(12) . . ?
C10 N2 C6 122.33(15) . . ?
C10 N2 Ru1 120.24(12) . . ?
C6 N2 Ru1 117.35(12) . . ?
C15 N3 C11 118.08(15) . . ?
C15 N3 Ru1 130.65(13) . . ?
C11 N3 Ru1 111.07(11) . . ?
C16 N4 C20 117.35(15) . . ?
C16 N4 Ru1 120.83(12) . . ?
C20 N4 Ru1 121.79(12) . . ?
C25 N5 C21 117.24(15) . . ?
C25 N5 Ru1 121.14(12) . . ?
C21 N5 Ru1 121.49(11) . . ?
P3 O1 Ru1 113.06(7) . . ?
O6 P2 O4 115.69(8) . . ?
O6 P2 O5 109.99(8) . . ?
O4 P2 O5 109.45(8) . . ?
O6 P2 C15 107.93(9) . . ?
O4 P2 C15 105.00(8) . . ?
O5 P2 C15 108.46(8) . . ?
O2 P3 O1 116.20(8) . . ?
O2 P3 O3 112.33(8) . . ?
O1 P3 O3 108.59(8) . . ?
O2 P3 C1 107.62(8) . . ?
O1 P3 C1 105.37(8) . . ?
O3 P3 C1 106.02(8) . . ?
F5B P1B F1B 90.00(8) . . ?
F5B P1B F2B 90.39(8) . . ?
F1B P1B F2B 90.33(8) . . ?
F5B P1B F6B 90.26(8) . . ?
F1B P1B F6B 179.23(9) . . ?
F2B P1B F6B 90.40(8) . . ?
F5B P1B F4B 89.82(8) . . ?
F1B P1B F4B 90.25(8) . . ?
F2B P1B F4B 179.39(9) . . ?
F6B P1B F4B 89.02(8) . . ?
F5B P1B F3B 179.69(10) . . ?
F1B P1B F3B 90.25(7) . . ?
F2B P1B F3B 89.44(8) . . ?
F6B P1B F3B 89.49(8) . . ?
F4B P1B F3B 90.35(8) . . ?
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 N2 1.9160(15) . ?
Ru1 N1 1.9776(14) . ?
Ru1 N4 2.0976(14) . ?
Ru1 N5 2.1003(14) . ?
Ru1 N3 2.1067(15) . ?
Ru1 O1 2.1898(13) . ?
C1 N1 1.344(2) . ?
C1 C2 1.392(3) . ?
C1 P3 1.8359(19) . ?
C2 C3 1.393(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.390(2) . ?
C5 N1 1.371(2) . ?
C5 C6 1.475(3) . ?
C6 N2 1.370(2) . ?
C6 C7 1.387(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.390(3) . ?
C10 N2 1.352(2) . ?
C10 C11 1.481(3) . ?
C11 N3 1.374(2) . ?
C11 C12 1.391(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.399(3) . ?
C15 N3 1.361(2) . ?
C15 P2 1.820(2) . ?
C16 N4 1.345(2) . ?
C16 C17 1.383(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.388(3) . ?
C20 N4 1.349(2) . ?
C21 N5 1.346(2) . ?
C21 C22 1.386(2) . ?
C22 C23 1.381(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.384(3) . ?
C25 N5 1.345(2) . ?
O1 P3 1.5313(13) . ?
O2 P3 1.4984(14) . ?
O3 P3 1.5532(14) . ?
O4 P2 1.5256(14) . ?
O5 P2 1.5644(15) . ?
O6 P2 1.4884(14) . ?
P1B F5B 1.5989(15) . ?
P1B F1B 1.5991(13) . ?
P1B F2B 1.6026(14) . ?
P1B F6B 1.6049(14) . ?
P1B F4B 1.6073(13) . ?
P1B F3B 1.6078(14) . ?
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
N1 C1 C2 C3 -1.7(3) . . . . ?
P3 C1 C2 C3 174.43(14) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C4 C5 N1 -0.3(2) . . . . ?
C3 C4 C5 C6 -174.90(17) . . . . ?
N1 C5 C6 N2 1.5(2) . . . . ?
C4 C5 C6 N2 176.47(16) . . . . ?
N1 C5 C6 C7 -174.07(17) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
N2 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C8 176.09(19) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 N2 1.6(3) . . . . ?
C8 C9 C10 C11 -179.5(2) . . . . ?
N2 C10 C11 N3 5.5(2) . . . . ?
C9 C10 C11 N3 -173.46(19) . . . . ?
N2 C10 C11 C12 -174.51(17) . . . . ?
C9 C10 C11 C12 6.5(3) . . . . ?
N3 C11 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 179.81(18) . . . . ?
C11 C12 C13 C14 3.7(3) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C13 C14 C15 N3 -2.9(3) . . . . ?
C13 C14 C15 P2 171.08(15) . . . . ?
N4 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 N4 1.1(3) . . . . ?
N5 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 N5 0.1(4) . . . . ?
C2 C1 N1 C5 3.2(2) . . . . ?
P3 C1 N1 C5 -173.42(12) . . . . ?
C2 C1 N1 Ru1 -179.63(13) . . . . ?
P3 C1 N1 Ru1 3.71(17) . . . . ?
C4 C5 N1 C1 -2.3(2) . . . . ?
C6 C5 N1 C1 173.12(15) . . . . ?
C4 C5 N1 Ru1 -179.60(12) . . . . ?
C6 C5 N1 Ru1 -4.22(18) . . . . ?
C9 C10 N2 C6 -2.4(3) . . . . ?
C11 C10 N2 C6 178.53(15) . . . . ?
C9 C10 N2 Ru1 -179.08(15) . . . . ?
C11 C10 N2 Ru1 1.8(2) . . . . ?
C7 C6 N2 C10 1.2(3) . . . . ?
C5 C6 N2 C10 -174.81(15) . . . . ?
C7 C6 N2 Ru1 177.98(14) . . . . ?
C5 C6 N2 Ru1 1.97(19) . . . . ?
C14 C15 N3 C11 6.2(2) . . . . ?
P2 C15 N3 C11 -167.73(12) . . . . ?
C14 C15 N3 Ru1 -168.07(13) . . . . ?
P2 C15 N3 Ru1 18.0(2) . . . . ?
C12 C11 N3 C15 -4.7(3) . . . . ?
C10 C11 N3 C15 175.25(15) . . . . ?
C12 C11 N3 Ru1 170.67(14) . . . . ?
C10 C11 N3 Ru1 -9.38(18) . . . . ?
C17 C16 N4 C20 0.2(3) . . . . ?
C17 C16 N4 Ru1 -177.91(16) . . . . ?
C19 C20 N4 C16 -0.8(3) . . . . ?
C19 C20 N4 Ru1 177.25(14) . . . . ?
C24 C25 N5 C21 -0.8(3) . . . . ?
C24 C25 N5 Ru1 -176.6(2) . . . . ?
C22 C21 N5 C25 0.9(3) . . . . ?
C22 C21 N5 Ru1 176.79(15) . . . . ?
N3 C15 P2 O6 177.14(13) . . . . ?
C14 C15 P2 O6 3.04(17) . . . . ?
N3 C15 P2 O4 53.20(15) . . . . ?
C14 C15 P2 O4 -120.91(15) . . . . ?
N3 C15 P2 O5 -63.73(15) . . . . ?
C14 C15 P2 O5 122.16(15) . . . . ?
Ru1 O1 P3 O2 135.17(8) . . . . ?
Ru1 O1 P3 O3 -97.09(9) . . . . ?
Ru1 O1 P3 C1 16.14(9) . . . . ?
N1 C1 P3 O2 -137.99(12) . . . . ?
C2 C1 P3 O2 45.65(18) . . . . ?
N1 C1 P3 O1 -13.40(14) . . . . ?
C2 C1 P3 O1 170.24(16) . . . . ?
N1 C1 P3 O3 101.62(13) . . . . ?
C2 C1 P3 O3 -74.75(17) . . . . ?
