#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:47:00 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042257.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_7042257
loop_
_publ_author_name
'Ghosh, Debashis'
'Fukushima, Takashi'
'Kobayashi, Katsuaki'
'Sen, Susan'
'Kitagawa, Susumu'
'Kato, Tatsuhisa'
'Tanaka, Koji'
_publ_section_title
;
 Base assisted C-C coupling between carbonyl and polypyridyl ligands in a
 Ru-NADH-type carbonyl complex.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4373
_journal_page_last               4381
_journal_paper_doi               10.1039/c7dt00312a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C33 H22 F12 N6 O P2 Ru'
_chemical_formula_weight         909.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-11-17 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.480(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4581(5)
_cell_length_b                   32.7007(12)
_cell_length_c                   21.7230(11)
_cell_measurement_reflns_used    8902
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4920
_cell_measurement_theta_min      2.1870
_cell_volume                     8124.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34141
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       nONE
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.839
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0941P)²+86.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5547
_reflns_number_total             9267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00312a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7042254--7042257.cif.'
_cod_database_code               7042257
_shelx_shelxl_version_number     2016/4
_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   0.937
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
RU1 Ru 0.72222(5) 0.60006(2) 0.25909(3) 0.0405(2) Uani 1 1 d . . .
P1 P 0.1780(2) 0.64524(9) 0.2161(2) 0.0958(11) Uani 1 1 d . . .
P2 P 0.250000 0.50686(7) 0.500000 0.0378(6) Uani 1 2 d S T P
P3 P 1.250000 0.79881(9) 0.000000 0.0718(11) Uani 1 2 d S T P
F4 F 0.3107(5) 0.50646(13) 0.5673(2) 0.0661(13) Uani 1 1 d . . .
F8 F 1.1117(4) 0.79957(16) -0.0098(3) 0.0881(19) Uani 1 1 d . . .
F9 F 0.3089(7) 0.6385(4) 0.2131(8) 0.243(8) Uani 1 1 d . . .
F17 F 1.250000 0.8472(2) 0.000000 0.104(3) Uani 1 2 d S T P
F19 F 0.3732(6) 0.5111(4) 0.4775(3) 0.159(4) Uani 1 1 d . . .
F20 F 1.250000 0.75088(19) 0.000000 0.100(3) Uani 1 2 d S T P
F21 F 1.2388(5) 0.79946(18) 0.0724(3) 0.097(2) Uani 1 1 d . . .
F35 F 0.250000 0.4616(2) 0.500000 0.182(7) Uani 1 2 d S T P
F53 F 0.1979(9) 0.6851(3) 0.2488(10) 0.302(11) Uani 1 1 d . . .
F54 F 0.1692(10) 0.6018(3) 0.1792(4) 0.157(4) Uani 1 1 d . . .
F55 F 0.1829(15) 0.6220(3) 0.2744(5) 0.243(8) Uani 1 1 d . . .
F56 F 0.0493(6) 0.6534(5) 0.2226(4) 0.215(6) Uani 1 1 d . . .
F57 F 0.250000 0.5542(3) 0.500000 0.156(6) Uani 1 2 d S T P
F58 F 0.1663(14) 0.6647(5) 0.1538(8) 0.337(13) Uani 1 1 d . . .
O1 O 0.8581(6) 0.59104(17) 0.1458(3) 0.0729(19) Uani 1 1 d . . .
N1 N 0.6529(5) 0.66013(14) 0.2493(3) 0.0363(13) Uani 1 1 d . . .
N2 N 0.6156(5) 0.60540(15) 0.3336(3) 0.0381(13) Uani 1 1 d . . .
N3 N 0.7696(6) 0.54274(16) 0.2804(3) 0.0495(17) Uani 1 1 d . . .
N4 N 0.5873(6) 0.56737(17) 0.2119(3) 0.0465(16) Uani 1 1 d . . .
N5 N 0.8696(5) 0.61072(18) 0.3180(3) 0.0464(16) Uani 1 1 d . . .
N6 N 0.6473(5) 0.75580(17) 0.1608(3) 0.0466(15) Uani 1 1 d . . .
C1 C 0.6121(6) 0.57997(19) 0.3809(3) 0.0440(18) Uani 1 1 d . . .
H1 H 0.666951 0.558167 0.383734 0.053 Uiso 1 1 calc R U .
C2 C 0.5328(7) 0.5834(2) 0.4265(4) 0.0489(19) Uani 1 1 d . . .
H2 H 0.535880 0.565549 0.461075 0.059 Uiso 1 1 calc R U .
C3 C 0.4486(7) 0.6139(2) 0.4193(4) 0.0476(19) Uani 1 1 d . . .
H3 H 0.388794 0.616099 0.447554 0.057 Uiso 1 1 calc R U .
C4 C 0.4525(6) 0.6409(2) 0.3710(3) 0.0433(17) Uani 1 1 d . . .
H4 H 0.396913 0.662389 0.366342 0.052 Uiso 1 1 calc R U .
C5 C 0.5379(6) 0.63652(18) 0.3295(3) 0.0348(15) Uani 1 1 d . . .
C6 C 0.5591(6) 0.66699(18) 0.2813(3) 0.0388(16) Uani 1 1 d . . .
C7 C 0.4896(6) 0.7020(2) 0.2733(4) 0.0458(18) Uani 1 1 d . . .
H7 H 0.423478 0.705429 0.297195 0.055 Uiso 1 1 calc R U .
C8 C 0.5155(6) 0.7307(2) 0.2321(4) 0.0489(19) Uani 1 1 d . . .
H8 H 0.465437 0.753578 0.224624 0.059 Uiso 1 1 calc R U .
C9 C 0.6194(6) 0.7264(2) 0.1999(3) 0.0427(17) Uani 1 1 d . . .
C10 C 0.6882(6) 0.69080(18) 0.2103(3) 0.0367(15) Uani 1 1 d . . .
C11 C 0.7938(6) 0.6891(2) 0.1835(3) 0.0430(17) Uani 1 1 d . . .
H11 H 0.845626 0.666942 0.192552 0.052 Uiso 1 1 calc R U .
C12 C 0.8249(6) 0.7196(2) 0.1432(3) 0.0414(16) Uani 1 1 d . . .
C13 C 0.7479(7) 0.7523(2) 0.1326(3) 0.0457(17) Uani 1 1 d . . .
C14 C 0.7778(7) 0.7831(2) 0.0903(4) 0.054(2) Uani 1 1 d . . .
H14 H 0.725619 0.805274 0.081767 0.065 Uiso 1 1 calc R U .
C15 C 0.8792(8) 0.7814(3) 0.0622(4) 0.058(2) Uani 1 1 d . . .
H15 H 0.897640 0.802199 0.033909 0.069 Uiso 1 1 calc R U .
C16 C 0.9588(7) 0.7487(3) 0.0743(4) 0.061(2) Uani 1 1 d . . .
H16 H 1.030586 0.748007 0.054643 0.073 Uiso 1 1 calc R U .
C17 C 0.9327(7) 0.7185(2) 0.1140(4) 0.057(2) Uani 1 1 d . . .
H17 H 0.986149 0.696650 0.122239 0.068 Uiso 1 1 calc R U .
C18 C 0.4973(7) 0.5811(2) 0.1782(4) 0.054(2) Uani 1 1 d . . .
H18 H 0.486215 0.609820 0.175358 0.065 Uiso 1 1 calc R U .
C19 C 0.4175(8) 0.5559(3) 0.1465(4) 0.065(2) Uani 1 1 d . . .
H19 H 0.354258 0.567056 0.121597 0.078 Uiso 1 1 calc R U .
C20 C 0.4326(10) 0.5138(3) 0.1523(5) 0.074(3) Uani 1 1 d . . .
H20 H 0.378892 0.495569 0.131563 0.089 Uiso 1 1 calc R U .
C21 C 0.5248(9) 0.4989(3) 0.1877(5) 0.068(3) Uani 1 1 d . . .
H21 H 0.536018 0.470256 0.191653 0.082 Uiso 1 1 calc R U .
C22 C 0.6022(8) 0.5254(2) 0.2180(4) 0.054(2) Uani 1 1 d . . .
C23 C 0.7025(8) 0.5127(2) 0.2578(4) 0.057(2) Uani 1 1 d . . .
C24 C 0.7375(10) 0.4718(2) 0.2745(5) 0.070(3) Uani 1 1 d . . .
H24 H 0.693685 0.449037 0.258779 0.084 Uiso 1 1 calc R U .
C25 C 0.8332(11) 0.4661(3) 0.3126(5) 0.075(3) Uani 1 1 d . . .
H25 H 0.856305 0.439093 0.323685 0.090 Uiso 1 1 calc R U .
C26 C 0.8975(9) 0.4982(2) 0.3358(4) 0.068(3) Uani 1 1 d . . .
H26 H 0.964966 0.493584 0.362490 0.081 Uiso 1 1 calc R U .
C27 C 0.8630(8) 0.5379(2) 0.3197(4) 0.054(2) Uani 1 1 d . . .
C28 C 0.9202(7) 0.5760(2) 0.3411(4) 0.056(2) Uani 1 1 d . . .
C29 C 1.0172(8) 0.5778(3) 0.3816(5) 0.071(3) Uani 1 1 d . . .
H29 H 1.053105 0.553381 0.396982 0.085 Uiso 1 1 calc R U .
C30 C 1.0612(9) 0.6146(3) 0.3994(5) 0.079(3) Uani 1 1 d . . .
H30 H 1.125894 0.616470 0.428757 0.095 Uiso 1 1 calc R U .
C31 C 1.0105(8) 0.6493(3) 0.3742(5) 0.071(3) Uani 1 1 d . . .
H31 H 1.042479 0.675369 0.384793 0.085 Uiso 1 1 calc R U .
C32 C 0.9166(7) 0.6467(2) 0.3351(4) 0.056(2) Uani 1 1 d . . .
H32 H 0.881971 0.671099 0.318875 0.068 Uiso 1 1 calc R U .
C33 C 0.8093(6) 0.5964(2) 0.1880(3) 0.0437(17) 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'
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
C33 RU1 N3 88.9(3) . .
C33 RU1 N5 93.7(3) . .
N3 RU1 N5 79.4(3) . .
C33 RU1 N2 175.9(3) . .
N3 RU1 N2 93.6(2) . .
N5 RU1 N2 90.0(2) . .
C33 RU1 N4 88.7(3) . .
N3 RU1 N4 79.4(3) . .
N5 RU1 N4 158.6(2) . .
N2 RU1 N4 88.5(2) . .
C33 RU1 N1 100.9(2) . .
N3 RU1 N1 170.1(2) . .
N5 RU1 N1 101.0(2) . .
N2 RU1 N1 76.59(19) . .
N4 RU1 N1 99.3(2) . .
F55 P1 F58 173.4(11) . .
F55 P1 F53 92.7(10) . .
F58 P1 F53 93.6(11) . .
F55 P1 F56 89.8(7) . .
F58 P1 F56 88.6(6) . .
F53 P1 F56 85.5(7) . .
F55 P1 F9 88.7(9) . .
F58 P1 F9 93.3(9) . .
F53 P1 F9 91.4(6) . .
F56 P1 F9 176.5(8) . .
F55 P1 F54 88.3(6) . .
F58 P1 F54 85.7(9) . .
F53 P1 F54 174.7(6) . .
F56 P1 F54 99.7(7) . .
F9 P1 F54 83.4(6) . .
F35 P2 F19 95.2(5) . 2_556
F35 P2 F19 95.2(5) . .
F19 P2 F19 169.6(9) 2_556 .
F35 P2 F57 180.0 . .
F19 P2 F57 84.8(5) 2_556 .
F19 P2 F57 84.8(5) . .
F35 P2 F4 89.52(17) . .
F19 P2 F4 93.9(3) 2_556 .
F19 P2 F4 86.2(3) . .
F57 P2 F4 90.48(17) . .
F35 P2 F4 89.52(17) . 2_556
F19 P2 F4 86.2(3) 2_556 2_556
F19 P2 F4 93.9(3) . 2_556
F57 P2 F4 90.48(17) . 2_556
F4 P2 F4 179.0(3) . 2_556
F20 P3 F17 180.0 . .
F20 P3 F8 90.9(2) . 2_755
F17 P3 F8 89.1(2) . 2_755
F20 P3 F8 90.9(2) . .
F17 P3 F8 89.1(2) . .
F8 P3 F8 178.2(4) 2_755 .
F20 P3 F21 90.8(2) . .
F17 P3 F21 89.2(2) . .
F8 P3 F21 90.4(3) 2_755 .
F8 P3 F21 89.6(3) . .
F20 P3 F21 90.8(2) . 2_755
F17 P3 F21 89.2(2) . 2_755
F8 P3 F21 89.6(3) 2_755 2_755
F8 P3 F21 90.4(3) . 2_755
F21 P3 F21 178.5(5) . 2_755
C6 N1 C10 118.0(5) . .
C6 N1 RU1 114.3(4) . .
C10 N1 RU1 127.4(4) . .
C1 N2 C5 118.3(5) . .
C1 N2 RU1 126.4(4) . .
C5 N2 RU1 115.1(4) . .
C23 N3 C27 125.0(7) . .
C23 N3 RU1 117.8(6) . .
C27 N3 RU1 117.1(5) . .
C18 N4 C22 118.7(7) . .
C18 N4 RU1 129.2(5) . .
C22 N4 RU1 112.0(6) . .
C32 N5 C28 118.6(8) . .
C32 N5 RU1 128.0(5) . .
C28 N5 RU1 113.5(6) . .
C9 N6 C13 118.3(6) . .
N2 C1 C2 123.7(6) . .
N2 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 117.2(7) . .
C1 C2 H2 121.4 . .
C3 C2 H2 121.4 . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 119.4(6) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N2 C5 C4 121.7(6) . .
N2 C5 C6 114.8(5) . .
C4 C5 C6 123.2(6) . .
N1 C6 C7 122.9(6) . .
N1 C6 C5 115.4(5) . .
C7 C6 C5 121.6(6) . .
C8 C7 C6 120.5(6) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 118.9(6) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
N6 C9 C10 122.8(6) . .
N6 C9 C8 118.7(6) . .
C10 C9 C8 118.5(6) . .
C11 C10 N1 121.7(6) . .
C11 C10 C9 117.4(6) . .
N1 C10 C9 120.8(6) . .
C10 C11 C12 120.3(6) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 118.0(6) . .
C11 C12 C17 121.7(7) . .
C13 C12 C17 120.2(6) . .
N6 C13 C12 122.8(6) . .
N6 C13 C14 118.8(7) . .
C12 C13 C14 118.4(7) . .
C15 C14 C13 120.8(8) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.7(7) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 120.2(8) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C12 119.7(8) . .
C16 C17 H17 120.2 . .
C12 C17 H17 120.2 . .
N4 C18 C19 123.4(8) . .
N4 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C18 C19 C20 117.9(10) . .
C18 C19 H19 121.0 . .
C20 C19 H19 121.0 . .
C21 C20 C19 119.5(9) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 120.1(9) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 N4 120.3(9) . .
C21 C22 C23 124.4(8) . .
N4 C22 C23 115.3(7) . .
N3 C23 C24 116.7(9) . .
N3 C23 C22 115.3(7) . .
C24 C23 C22 127.9(9) . .
C25 C24 C23 119.2(9) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 121.6(8) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C27 119.1(10) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
N3 C27 C26 118.3(9) . .
N3 C27 C28 115.1(6) . .
C26 C27 C28 126.6(9) . .
N5 C28 C29 120.6(8) . .
N5 C28 C27 114.9(8) . .
C29 C28 C27 124.5(8) . .
C30 C29 C28 119.6(8) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 118.7(10) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C32 C31 C30 120.4(10) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 N5 122.0(8) . .
C31 C32 H32 119.0 . .
N5 C32 H32 119.0 . .
O1 C33 RU1 174.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
RU1 C33 1.893(7) .
RU1 N3 1.998(5) .
RU1 N5 2.086(7) .
RU1 N2 2.094(5) .
RU1 N4 2.095(7) .
RU1 N1 2.125(5) .
P1 F55 1.475(10) .
P1 F58 1.494(14) .
P1 F53 1.496(10) .
P1 F56 1.514(7) .
P1 F9 1.520(8) .
P1 F54 1.631(10) .
P2 F35 1.481(7) .
P2 F19 1.528(6) 2_556
P2 F19 1.528(6) .
P2 F57 1.549(9) .
P2 F4 1.580(5) .
P2 F4 1.580(5) 2_556
P3 F20 1.567(7) .
P3 F17 1.581(8) .
P3 F8 1.586(5) 2_755
P3 F8 1.586(5) .
P3 F21 1.587(7) .
P3 F21 1.587(7) 2_755
O1 C33 1.115(8) .
N1 C6 1.334(8) .
N1 C10 1.388(8) .
N2 C1 1.323(9) .
N2 C5 1.351(8) .
N3 C23 1.323(11) .
N3 C27 1.338(11) .
N4 C18 1.307(10) .
N4 C22 1.387(9) .
N5 C32 1.336(10) .
N5 C28 1.357(9) .
N6 C9 1.335(8) .
N6 C13 1.343(9) .
C1 C2 1.389(9) .
C1 H1 0.9500 .
C2 C3 1.391(10) .
C2 H2 0.9500 .
C3 C4 1.373(10) .
C3 H3 0.9500 .
C4 C5 1.379(9) .
C4 H4 0.9500 .
C5 C6 1.475(9) .
C6 C7 1.399(9) .
C7 C8 1.344(10) .
C7 H7 0.9500 .
C8 C9 1.424(10) .
C8 H8 0.9500 .
C9 C10 1.416(9) .
C10 C11 1.376(9) .
C11 C12 1.388(9) .
C11 H11 0.9500 .
C12 C13 1.396(10) .
C12 C17 1.423(10) .
C13 C14 1.420(10) .
C14 C15 1.346(11) .
C14 H14 0.9500 .
C15 C16 1.419(12) .
C15 H15 0.9500 .
C16 C17 1.357(10) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.382(12) .
C18 H18 0.9500 .
C19 C20 1.394(13) .
C19 H19 0.9500 .
C20 C21 1.359(14) .
C20 H20 0.9500 .
C21 C22 1.378(12) .
C21 H21 0.9500 .
C22 C23 1.456(13) .
C23 C24 1.436(11) .
C24 C25 1.347(14) .
C24 H24 0.9500 .
C25 C26 1.359(14) .
C25 H25 0.9500 .
C26 C27 1.395(10) .
C26 H26 0.9500 .
C27 C28 1.470(12) .
C28 C29 1.377(13) .
C29 C30 1.352(14) .
C29 H29 0.9500 .
C30 C31 1.372(13) .
C30 H30 0.9500 .
C31 C32 1.333(12) .
C31 H31 0.9500 .
C32 H32 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 F4_$1 0.95 2.37 3.149(8) 138.7 5_666
C1 H1 N3 0.95 2.64 3.159(8) 114.4 .
C2 H2 F19 0.95 2.62 3.224(11) 122.1 .
C4 H4 F21_$2 0.95 2.45 3.232(8) 139.7 7_665
C11 H11 F56_$3 0.95 2.43 3.218(11) 140.7 1_655
C18 H18 F9 0.95 2.43 2.994(11) 118.2 .
C24 H24 F54_$4 0.95 2.40 3.239(13) 146.8 6_665
C24 H24 F55_$4 0.95 2.35 3.130(12) 138.9 6_665
C29 H29 F4_$5 0.95 2.29 3.209(9) 162.6 2_656
C31 H31 F8_$6 0.95 2.51 3.182(12) 127.4 8_565
C32 H32 N6_$2 0.95 2.46 3.274(10) 144.1 7_665
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
C5 N2 C1 C2 0.2(11)
RU1 N2 C1 C2 -174.6(6)
N2 C1 C2 C3 3.9(12)
C1 C2 C3 C4 -4.8(12)
C2 C3 C4 C5 1.8(11)
C1 N2 C5 C4 -3.5(10)
RU1 N2 C5 C4 171.9(5)
C1 N2 C5 C6 171.0(6)
RU1 N2 C5 C6 -13.6(7)
C3 C4 C5 N2 2.5(11)
C3 C4 C5 C6 -171.5(7)
C10 N1 C6 C7 5.8(11)
RU1 N1 C6 C7 -169.2(6)
C10 N1 C6 C5 -169.9(6)
RU1 N1 C6 C5 15.1(8)
N2 C5 C6 N1 -1.2(9)
C4 C5 C6 N1 173.2(7)
N2 C5 C6 C7 -176.9(7)
C4 C5 C6 C7 -2.6(11)
N1 C6 C7 C8 -0.2(12)
C5 C6 C7 C8 175.2(7)
C6 C7 C8 C9 -4.3(12)
C13 N6 C9 C10 -3.2(11)
C13 N6 C9 C8 177.3(7)
C7 C8 C9 N6 -177.3(7)
C7 C8 C9 C10 3.1(11)
C6 N1 C10 C11 169.2(7)
RU1 N1 C10 C11 -16.5(10)
C6 N1 C10 C9 -6.8(10)
RU1 N1 C10 C9 167.4(5)
N6 C9 C10 C11 6.7(11)
C8 C9 C10 C11 -173.7(7)
N6 C9 C10 N1 -177.1(7)
C8 C9 C10 N1 2.5(11)
N1 C10 C11 C12 177.9(7)
C9 C10 C11 C12 -5.9(11)
C10 C11 C12 C13 2.0(11)
C10 C11 C12 C17 -179.2(7)
C9 N6 C13 C12 -1.1(11)
C9 N6 C13 C14 179.2(7)
C11 C12 C13 N6 1.7(12)
C17 C12 C13 N6 -177.1(7)
C11 C12 C13 C14 -178.6(7)
C17 C12 C13 C14 2.6(11)
N6 C13 C14 C15 178.2(8)
C12 C13 C14 C15 -1.5(12)
C13 C14 C15 C16 -0.3(13)
C14 C15 C16 C17 0.9(14)
C15 C16 C17 C12 0.2(13)
C11 C12 C17 C16 179.2(8)
C13 C12 C17 C16 -2.0(12)
C22 N4 C18 C19 -2.1(11)
RU1 N4 C18 C19 176.2(6)
N4 C18 C19 C20 1.7(12)
C18 C19 C20 C21 -0.8(13)
C19 C20 C21 C22 0.4(13)
C20 C21 C22 N4 -0.9(12)
C20 C21 C22 C23 179.0(8)
C18 N4 C22 C21 1.7(10)
RU1 N4 C22 C21 -176.9(6)
C18 N4 C22 C23 -178.2(6)
RU1 N4 C22 C23 3.2(7)
C27 N3 C23 C24 -3.6(10)
RU1 N3 C23 C24 -179.2(5)
C27 N3 C23 C22 177.2(6)
RU1 N3 C23 C22 1.6(8)
C21 C22 C23 N3 176.9(7)
N4 C22 C23 N3 -3.2(9)
C21 C22 C23 C24 -2.2(12)
N4 C22 C23 C24 177.7(7)
N3 C23 C24 C25 1.6(11)
C22 C23 C24 C25 -179.4(7)
C23 C24 C25 C26 0.0(13)
C24 C25 C26 C27 0.3(12)
C23 N3 C27 C26 3.9(10)
RU1 N3 C27 C26 179.5(5)
C23 N3 C27 C28 -176.8(6)
RU1 N3 C27 C28 -1.2(8)
C25 C26 C27 N3 -2.0(11)
C25 C26 C27 C28 178.7(7)
C32 N5 C28 C29 0.5(11)
RU1 N5 C28 C29 -178.8(6)
C32 N5 C28 C27 -179.8(6)
RU1 N5 C28 C27 0.8(7)
N3 C27 C28 N5 0.2(9)
C26 C27 C28 N5 179.5(7)
N3 C27 C28 C29 179.8(7)
C26 C27 C28 C29 -0.9(12)
N5 C28 C29 C30 1.2(13)
C27 C28 C29 C30 -178.4(8)
C28 C29 C30 C31 -2.9(14)
C29 C30 C31 C32 2.9(15)
C30 C31 C32 N5 -1.2(14)
C28 N5 C32 C31 -0.5(12)
RU1 N5 C32 C31 178.8(6)
