#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200766.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_7200766
loop_
_publ_author_name
'McMurtrie, John'
'Dance, Ian'
_publ_section_title
;
 Crystal packing in metal complexes of 4′-phenylterpyridine and
 related ligands: occurrence of the 2D and 1D terpy embrace arrays
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1141
_journal_paper_doi               10.1039/b821883h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C42 H30 N6 Ru1, 2(P1 F6), 4(C2 H3 N1)'
_chemical_formula_sum            'C50 H42 F12 N10 P2 Ru'
_chemical_formula_weight         1173.95
_chemical_name_common            '[Ru(terpyPh)2](PF6)2.4MeCN'
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 94.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.465(2)
_cell_length_b                   12.546(2)
_cell_length_c                   32.510(4)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.926
_cell_measurement_theta_min      2.425
_cell_volume                     5066.7(13)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Brucker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 366
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.420
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         11032
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0520
_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)+(0.0100P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                10710
_reflns_number_total             11032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821883h.txt
_cod_data_source_block           jcm7_1c
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7200766
loop_
_symmetry_equiv_pos_as_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'
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 0.70043(3) 0.79078(3) 0.899203(15) 0.01746(7) Uani 1 1 d . . .
P1A P 0.82680(14) 0.46989(14) 0.76959(5) 0.0405(4) Uani 0.50 1 d PD A 1
F1A F 0.9068(7) 0.5025(8) 0.7369(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F2A F 0.9238(7) 0.4480(8) 0.8029(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F3A F 0.7468(7) 0.4264(8) 0.8016(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F4A F 0.7300(7) 0.4793(8) 0.7352(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F5A F 0.8118(8) 0.5853(6) 0.7845(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F6A F 0.8401(8) 0.3475(6) 0.7554(4) 0.0705(8) Uiso 0.50 1 d PD A 1
P1B P 0.82680(14) 0.46989(14) 0.76959(5) 0.0405(4) Uani 0.50 1 d PD B 2
F1B F 0.9391(6) 0.4776(8) 0.7487(3) 0.0705(8) Uiso 0.50 1 d PD B 2
F2B F 0.8912(7) 0.4281(8) 0.8103(2) 0.0705(8) Uiso 0.50 1 d PD B 2
F3B F 0.7213(6) 0.4752(8) 0.7920(3) 0.0705(8) Uiso 0.50 1 d PD B 2
F4B F 0.7725(7) 0.5224(8) 0.7294(2) 0.0705(8) Uiso 0.50 1 d PD B 2
F5B F 0.8568(8) 0.5884(6) 0.7884(3) 0.0705(8) Uiso 0.50 1 d PD B 2
F6B F 0.8082(8) 0.3547(6) 0.7526(4) 0.0705(8) Uiso 0.50 1 d PD B 2
P2 P 0.90526(15) 1.14440(15) 1.03348(5) 0.0439(4) Uani 1 1 d . . .
F7 F 1.0243(5) 1.1491(6) 1.01982(19) 0.101(2) Uani 1 1 d . . .
F8 F 0.9344(7) 1.2236(7) 1.0696(2) 0.139(3) Uani 1 1 d . . .
F9 F 0.7853(4) 1.1373(4) 1.04710(15) 0.0671(14) Uani 1 1 d . . .
F10 F 0.8755(4) 1.0638(4) 0.99707(15) 0.0727(14) Uani 1 1 d . . .
F11 F 0.9366(5) 1.0461(6) 1.06262(18) 0.094(2) Uani 1 1 d . . .
F12 F 0.8723(7) 1.2392(5) 1.00305(19) 0.114(3) Uani 1 1 d . . .
N1 N 0.8476(3) 0.8555(3) 0.88647(12) 0.0179(8) Uani 1 1 d . . .
N2 N 0.6877(5) 0.7851(4) 0.83811(17) 0.0192(12) Uani 1 1 d . . .
N3 N 0.5472(3) 0.7278(3) 0.88776(12) 0.0192(8) Uani 1 1 d . . .
N4 N 0.7676(3) 0.6426(3) 0.91463(12) 0.0181(8) Uani 1 1 d . . .
N5 N 0.7134(4) 0.7991(4) 0.96013(17) 0.0179(12) Uani 1 1 d . . .
N6 N 0.6363(3) 0.9399(3) 0.90830(12) 0.0195(8) Uani 1 1 d . . .
C1 C 0.9272(4) 0.8894(4) 0.91260(16) 0.0253(10) Uani 1 1 d . . .
H1 H 0.9176 0.8864 0.9413 0.030 Uiso 1 1 calc R . .
C2 C 1.0234(5) 0.9287(5) 0.90081(18) 0.0287(11) Uani 1 1 d . . .
H2 H 1.0784 0.9517 0.9208 0.034 Uiso 1 1 calc R . .
C3 C 1.0380(6) 0.9339(6) 0.8587(2) 0.0362(16) Uani 1 1 d . . .
H3 H 1.1039 0.9587 0.8495 0.043 Uiso 1 1 calc R . .
C4 C 0.9544(4) 0.9022(4) 0.83055(17) 0.0287(11) Uani 1 1 d . . .
H4 H 0.9613 0.9078 0.8017 0.034 Uiso 1 1 calc R . .
C5 C 0.8606(4) 0.8624(4) 0.84477(15) 0.0206(9) Uani 1 1 d . . .
C6 C 0.7685(4) 0.8249(4) 0.81710(15) 0.0202(9) Uani 1 1 d . . .
C7 C 0.7587(4) 0.8273(4) 0.77393(15) 0.0230(10) Uani 1 1 d . . .
H7 H 0.8152 0.8553 0.7593 0.028 Uiso 1 1 calc R . .
C8 C 0.6646(6) 0.7878(4) 0.7525(2) 0.0223(14) Uani 1 1 d . . .
C9 C 0.5818(4) 0.7495(4) 0.77496(15) 0.0226(10) Uani 1 1 d . . .
H9 H 0.5173 0.7233 0.7610 0.027 Uiso 1 1 calc R . .
C10 C 0.5943(4) 0.7500(4) 0.81838(15) 0.0195(9) Uani 1 1 d . . .
C11 C 0.5149(4) 0.7170(4) 0.84669(15) 0.0233(10) Uani 1 1 d . . .
C12 C 0.4122(4) 0.6802(4) 0.83353(16) 0.0268(11) Uani 1 1 d . . .
H12 H 0.3903 0.6739 0.8049 0.032 Uiso 1 1 calc R . .
C13 C 0.3420(5) 0.6527(6) 0.8633(2) 0.0344(15) Uani 1 1 d . . .
H13 H 0.2717 0.6271 0.8551 0.041 Uiso 1 1 calc R . .
C14 C 0.3750(4) 0.6627(5) 0.90376(18) 0.0289(12) Uani 1 1 d . . .
H14 H 0.3274 0.6456 0.9241 0.035 Uiso 1 1 calc R . .
C15 C 0.4792(4) 0.6982(4) 0.91553(16) 0.0248(10) Uani 1 1 d . . .
H15 H 0.5026 0.7014 0.9441 0.030 Uiso 1 1 calc R . .
C16 C 0.6518(6) 0.7916(5) 0.7070(2) 0.0299(16) Uani 1 1 d . . .
C17 C 0.7417(5) 0.7833(5) 0.68376(17) 0.0352(12) Uani 1 1 d . . .
H17 H 0.8113 0.7727 0.6973 0.042 Uiso 1 1 calc R . .
C18 C 0.7288(6) 0.7904(6) 0.64092(18) 0.0432(15) Uani 1 1 d . . .
H18 H 0.7899 0.7854 0.6254 0.052 Uiso 1 1 calc R . .
C19 C 0.6264(8) 0.8050(6) 0.6203(2) 0.043(2) Uani 1 1 d . . .
H19 H 0.6179 0.8096 0.5911 0.052 Uiso 1 1 calc R . .
C20 C 0.5385(5) 0.8124(5) 0.64308(18) 0.0384(14) Uani 1 1 d . . .
H20 H 0.4689 0.8218 0.6293 0.046 Uiso 1 1 calc R . .
C21 C 0.5500(5) 0.8065(5) 0.68624(17) 0.0317(12) Uani 1 1 d . . .
H21 H 0.4885 0.8126 0.7015 0.038 Uiso 1 1 calc R . .
C22 C 0.7913(4) 0.5646(4) 0.88817(16) 0.0227(10) Uani 1 1 d . . .
H22 H 0.7811 0.5773 0.8593 0.027 Uiso 1 1 calc R . .
C23 C 0.8303(5) 0.4663(4) 0.90221(19) 0.0296(12) Uani 1 1 d . . .
H23 H 0.8440 0.4116 0.8832 0.036 Uiso 1 1 calc R . .
C24 C 0.8487(6) 0.4491(5) 0.9441(2) 0.0311(15) Uani 1 1 d . . .
H24 H 0.8767 0.3827 0.9540 0.037 Uiso 1 1 calc R . .
C25 C 0.8263(4) 0.5291(4) 0.97156(17) 0.0292(11) Uani 1 1 d . . .
H25 H 0.8389 0.5184 1.0005 0.035 Uiso 1 1 calc R . .
C26 C 0.7851(4) 0.6254(4) 0.95601(16) 0.0235(10) Uani 1 1 d . . .
C27 C 0.7555(4) 0.7154(4) 0.98229(15) 0.0225(10) Uani 1 1 d . . .
C28 C 0.7651(5) 0.7189(4) 1.02507(16) 0.0262(10) Uani 1 1 d . . .
H28 H 0.7962 0.6609 1.0406 0.031 Uiso 1 1 calc R . .
C29 C 0.7284(6) 0.8091(5) 1.0450(2) 0.0241(13) Uani 1 1 d . . .
C30 C 0.6859(4) 0.8930(4) 1.02199(16) 0.0245(10) Uani 1 1 d . . .
H30 H 0.6607 0.9545 1.0352 0.029 Uiso 1 1 calc R . .
C31 C 0.6799(4) 0.8872(4) 0.97919(16) 0.0229(10) Uani 1 1 d . . .
C32 C 0.6385(4) 0.9691(4) 0.94936(15) 0.0207(9) Uani 1 1 d . . .
C33 C 0.6041(4) 1.0691(4) 0.96079(18) 0.0285(11) Uani 1 1 d . . .
H33 H 0.6065 1.0880 0.9892 0.034 Uiso 1 1 calc R . .
C34 C 0.5659(6) 1.1419(5) 0.9307(2) 0.0359(16) Uani 1 1 d . . .
H34 H 0.5429 1.2109 0.9382 0.043 Uiso 1 1 calc R . .
C35 C 0.5620(5) 1.1112(5) 0.88957(19) 0.0313(12) Uani 1 1 d . . .
H35 H 0.5353 1.1587 0.8684 0.038 Uiso 1 1 calc R . .
C36 C 0.5979(4) 1.0101(4) 0.87980(16) 0.0240(10) Uani 1 1 d . . .
H36 H 0.5949 0.9899 0.8516 0.029 Uiso 1 1 calc R . .
C37 C 0.7383(6) 0.8127(6) 1.0915(2) 0.0259(13) Uani 1 1 d . . .
C38 C 0.7330(5) 0.7214(5) 1.11505(17) 0.0352(13) Uani 1 1 d . . .
H38 H 0.7195 0.6549 1.1017 0.042 Uiso 1 1 calc R . .
C39 C 0.7470(6) 0.7253(5) 1.15788(19) 0.0432(15) Uani 1 1 d . . .
H39 H 0.7458 0.6616 1.1737 0.052 Uiso 1 1 calc R . .
C40 C 0.7626(6) 0.8217(7) 1.1770(2) 0.0376(16) Uani 1 1 d . . .
H40 H 0.7707 0.8246 1.2063 0.045 Uiso 1 1 calc R . .
C41 C 0.7668(5) 0.9139(5) 1.15492(18) 0.0371(13) Uani 1 1 d . . .
H41 H 0.7779 0.9801 1.1688 0.044 Uiso 1 1 calc R . .
C42 C 0.7548(5) 0.9108(5) 1.11198(17) 0.0327(12) Uani 1 1 d . . .
H42 H 0.7577 0.9749 1.0965 0.039 Uiso 1 1 calc R . .
N7 N 0.9644(7) 0.9626(9) 0.7262(3) 0.091(3) Uani 1 1 d U . .
C43 C 1.0051(7) 0.9872(8) 0.6975(3) 0.062(2) Uani 1 1 d . . .
C44 C 1.0540(7) 1.0174(7) 0.6602(3) 0.061(2) Uani 1 1 d . . .
H44A H 1.0356 0.9645 0.6386 0.091 Uiso 1 1 calc R . .
H44B H 1.1324 1.0205 0.6659 0.091 Uiso 1 1 calc R . .
H44C H 1.0271 1.0875 0.6510 0.091 Uiso 1 1 calc R . .
N8 N 0.9051(9) 0.4987(7) 0.5751(3) 0.097(3) Uani 1 1 d U . .
C45 C 0.9362(9) 0.5422(7) 0.6043(3) 0.073(3) Uani 1 1 d . . .
C46 C 0.9710(7) 0.5969(7) 0.6422(3) 0.061(2) Uani 1 1 d . . .
H46A H 0.9099 0.6051 0.6590 0.092 Uiso 1 1 calc R . .
H46B H 0.9991 0.6673 0.6357 0.092 Uiso 1 1 calc R . .
H46C H 1.0277 0.5553 0.6575 0.092 Uiso 1 1 calc R . .
N9 N 0.5139(6) 0.7107(7) 0.5074(2) 0.072(2) Uani 1 1 d . . .
C47 C 0.5735(7) 0.6584(7) 0.5253(3) 0.0541(19) Uani 1 1 d . . .
C48 C 0.6545(8) 0.5914(7) 0.5488(3) 0.071(2) Uani 1 1 d . . .
H48A H 0.7241 0.6281 0.5511 0.107 Uiso 1 1 calc R . .
H48B H 0.6614 0.5233 0.5346 0.107 Uiso 1 1 calc R . .
H48C H 0.6317 0.5784 0.5765 0.107 Uiso 1 1 calc R . .
N10 N 0.1875(7) 0.5734(6) 0.7835(2) 0.072(2) Uani 1 1 d . . .
C49 C 0.1285(7) 0.6343(6) 0.7694(2) 0.0458(17) Uani 1 1 d . . .
C50 C 0.0595(8) 0.7186(8) 0.7513(3) 0.072(2) Uani 1 1 d . . .
H50A H 0.0998 0.7857 0.7517 0.108 Uiso 1 1 calc R . .
H50B H -0.0032 0.7269 0.7674 0.108 Uiso 1 1 calc R . .
H50C H 0.0354 0.7000 0.7228 0.108 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
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
N5 Ru1 N2 179.03(18) . . ?
N5 Ru1 N6 79.01(18) . . ?
N2 Ru1 N6 100.16(18) . . ?
N5 Ru1 N3 101.42(19) . . ?
N2 Ru1 N3 79.0(2) . . ?
N6 Ru1 N3 90.53(16) . . ?
N5 Ru1 N1 100.28(19) . . ?
N2 Ru1 N1 79.2(2) . . ?
N6 Ru1 N1 91.89(16) . . ?
N3 Ru1 N1 158.23(15) . . ?
N5 Ru1 N4 78.93(18) . . ?
N2 Ru1 N4 101.91(17) . . ?
N6 Ru1 N4 157.92(15) . . ?
N3 Ru1 N4 92.82(15) . . ?
N1 Ru1 N4 93.03(15) . . ?
F5A P1A F1A 93.9(5) . . ?
F5A P1A F2A 93.1(5) . . ?
F1A P1A F2A 90.9(5) . . ?
F5A P1A F4A 92.7(5) . . ?
F1A P1A F4A 89.5(5) . . ?
F2A P1A F4A 174.2(5) . . ?
F5A P1A F3A 91.0(5) . . ?
F1A P1A F3A 175.0(5) . . ?
F2A P1A F3A 88.7(5) . . ?
F4A P1A F3A 90.3(5) . . ?
F5A P1A F6A 177.8(6) . . ?
F1A P1A F6A 88.2(5) . . ?
F2A P1A F6A 86.5(5) . . ?
F4A P1A F6A 87.7(5) . . ?
F3A P1A F6A 86.9(5) . . ?
F8 P2 F10 179.7(4) . . ?
F8 P2 F12 91.3(5) . . ?
F10 P2 F12 88.9(3) . . ?
F8 P2 F11 90.9(4) . . ?
F10 P2 F11 88.9(4) . . ?
F12 P2 F11 177.7(4) . . ?
F8 P2 F7 91.3(4) . . ?
F10 P2 F7 88.9(3) . . ?
F12 P2 F7 89.9(4) . . ?
F11 P2 F7 90.3(4) . . ?
F8 P2 F9 89.5(4) . . ?
F10 P2 F9 90.3(3) . . ?
F12 P2 F9 90.8(4) . . ?
F11 P2 F9 88.9(3) . . ?
F7 P2 F9 178.9(4) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ru1 128.7(3) . . ?
C5 N1 Ru1 113.4(3) . . ?
C10 N2 C6 121.7(5) . . ?
C10 N2 Ru1 118.7(4) . . ?
C6 N2 Ru1 119.3(4) . . ?
C15 N3 C11 118.5(4) . . ?
C15 N3 Ru1 127.6(3) . . ?
C11 N3 Ru1 113.9(3) . . ?
C22 N4 C26 119.3(4) . . ?
C22 N4 Ru1 126.7(3) . . ?
C26 N4 Ru1 114.0(3) . . ?
C31 N5 C27 120.8(5) . . ?
C31 N5 Ru1 120.0(4) . . ?
C27 N5 Ru1 119.2(4) . . ?
C36 N6 C32 118.1(4) . . ?
C36 N6 Ru1 128.2(3) . . ?
C32 N6 Ru1 113.7(3) . . ?
N1 C1 C2 124.1(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.3(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.2(5) . . ?
N2 C6 C7 120.4(5) . . ?
N2 C6 C5 112.5(5) . . ?
C7 C6 C5 127.1(4) . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 C16 120.8(6) . . ?
C7 C8 C16 120.2(6) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 119.7(5) . . ?
N2 C10 C11 113.1(5) . . ?
C9 C10 C11 127.1(5) . . ?
N3 C11 C12 121.4(5) . . ?
N3 C11 C10 115.1(4) . . ?
C12 C11 C10 123.5(5) . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 122.0(5) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C21 C16 C17 118.7(6) . . ?
C21 C16 C8 120.5(7) . . ?
C17 C16 C8 120.8(7) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.3(6) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C23 121.5(5) . . ?
N4 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N4 C26 C25 121.3(5) . . ?
N4 C26 C27 115.0(4) . . ?
C25 C26 C27 123.6(5) . . ?
N5 C27 C28 120.4(5) . . ?
N5 C27 C26 112.8(5) . . ?
C28 C27 C26 126.8(5) . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 C37 121.4(6) . . ?
C28 C29 C37 119.1(6) . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N5 C31 C30 120.6(5) . . ?
N5 C31 C32 111.9(5) . . ?
C30 C31 C32 127.5(5) . . ?
N6 C32 C33 121.1(5) . . ?
N6 C32 C31 115.3(4) . . ?
C33 C32 C31 123.6(5) . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 118.5(6) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N6 C36 C35 123.1(5) . . ?
N6 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C42 118.5(6) . . ?
C38 C37 C29 121.8(6) . . ?
C42 C37 C29 119.8(6) . . ?
C37 C38 C39 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 121.3(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
N7 C43 C44 178.2(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 177.4(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C48 178.5(10) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C49 C50 175.6(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 N5 1.977(5) . ?
Ru1 N2 1.981(6) . ?
Ru1 N6 2.066(4) . ?
Ru1 N3 2.072(4) . ?
Ru1 N1 2.078(4) . ?
Ru1 N4 2.084(4) . ?
P1A F5A 1.544(7) . ?
P1A F1A 1.570(7) . ?
P1A F2A 1.580(7) . ?
P1A F4A 1.580(7) . ?
P1A F3A 1.596(7) . ?
P1A F6A 1.616(7) . ?
P2 F8 1.557(6) . ?
P2 F10 1.578(5) . ?
P2 F12 1.580(5) . ?
P2 F11 1.585(6) . ?
P2 F7 1.585(6) . ?
P2 F9 1.597(5) . ?
N1 C1 1.322(6) . ?
N1 C5 1.381(6) . ?
N2 C10 1.355(7) . ?
N2 C6 1.358(7) . ?
N3 C15 1.342(6) . ?
N3 C11 1.369(6) . ?
N4 C22 1.351(6) . ?
N4 C26 1.362(6) . ?
N5 C31 1.350(7) . ?
N5 C27 1.355(7) . ?
N6 C36 1.338(6) . ?
N6 C32 1.382(6) . ?
C1 C2 1.380(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(7) . ?
C6 C7 1.399(7) . ?
C7 C8 1.405(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(9) . ?
C8 C16 1.474(10) . ?
C9 C10 1.407(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.466(6) . ?
C11 C12 1.395(7) . ?
C12 C13 1.400(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.352(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.400(10) . ?
C16 C17 1.407(9) . ?
C17 C18 1.392(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.481(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.400(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(9) . ?
C29 C37 1.507(10) . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.477(7) . ?
C32 C33 1.387(7) . ?
C33 C34 1.393(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.381(9) . ?
C37 C42 1.406(9) . ?
C38 C39 1.390(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.367(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N7 C43 1.141(11) . ?
C43 C44 1.451(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N8 C45 1.136(12) . ?
C45 C46 1.444(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N9 C47 1.118(11) . ?
C47 C48 1.478(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N10 C49 1.132(10) . ?
C49 C50 1.456(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N5 Ru1 N1 C1 1.6(4) . . . . ?
N2 Ru1 N1 C1 -179.2(4) . . . . ?
N6 Ru1 N1 C1 80.8(4) . . . . ?
N3 Ru1 N1 C1 177.0(4) . . . . ?
N4 Ru1 N1 C1 -77.6(4) . . . . ?
N5 Ru1 N1 C5 -178.5(3) . . . . ?
N2 Ru1 N1 C5 0.6(3) . . . . ?
N6 Ru1 N1 C5 -99.3(3) . . . . ?
N3 Ru1 N1 C5 -3.2(6) . . . . ?
N4 Ru1 N1 C5 102.2(3) . . . . ?
N5 Ru1 N2 C10 -117(18) . . . . ?
N6 Ru1 N2 C10 -86.6(4) . . . . ?
N3 Ru1 N2 C10 1.9(4) . . . . ?
N1 Ru1 N2 C10 -176.6(4) . . . . ?
N4 Ru1 N2 C10 92.5(4) . . . . ?
N5 Ru1 N2 C6 58(18) . . . . ?
N6 Ru1 N2 C6 87.6(4) . . . . ?
N3 Ru1 N2 C6 176.2(4) . . . . ?
N1 Ru1 N2 C6 -2.4(4) . . . . ?
N4 Ru1 N2 C6 -93.2(4) . . . . ?
N5 Ru1 N3 C15 -2.1(4) . . . . ?
N2 Ru1 N3 C15 178.8(4) . . . . ?
N6 Ru1 N3 C15 -80.9(4) . . . . ?
N1 Ru1 N3 C15 -177.4(4) . . . . ?
N4 Ru1 N3 C15 77.2(4) . . . . ?
N5 Ru1 N3 C11 177.7(3) . . . . ?
N2 Ru1 N3 C11 -1.5(3) . . . . ?
N6 Ru1 N3 C11 98.8(3) . . . . ?
N1 Ru1 N3 C11 2.3(6) . . . . ?
N4 Ru1 N3 C11 -103.1(3) . . . . ?
N5 Ru1 N4 C22 178.6(4) . . . . ?
N2 Ru1 N4 C22 -1.9(4) . . . . ?
N6 Ru1 N4 C22 175.9(4) . . . . ?
N3 Ru1 N4 C22 77.5(4) . . . . ?
N1 Ru1 N4 C22 -81.5(4) . . . . ?
N5 Ru1 N4 C26 0.5(3) . . . . ?
N2 Ru1 N4 C26 -179.9(3) . . . . ?
N6 Ru1 N4 C26 -2.1(6) . . . . ?
N3 Ru1 N4 C26 -100.5(3) . . . . ?
N1 Ru1 N4 C26 100.4(3) . . . . ?
N2 Ru1 N5 C31 30(18) . . . . ?
N6 Ru1 N5 C31 -0.4(4) . . . . ?
N3 Ru1 N5 C31 -88.7(4) . . . . ?
N1 Ru1 N5 C31 89.6(4) . . . . ?
N4 Ru1 N5 C31 -179.3(5) . . . . ?
N2 Ru1 N5 C27 -151(18) . . . . ?
N6 Ru1 N5 C27 179.2(5) . . . . ?
N3 Ru1 N5 C27 90.9(5) . . . . ?
N1 Ru1 N5 C27 -90.8(4) . . . . ?
N4 Ru1 N5 C27 0.3(4) . . . . ?
N5 Ru1 N6 C36 179.5(5) . . . . ?
N2 Ru1 N6 C36 0.0(5) . . . . ?
N3 Ru1 N6 C36 -78.9(4) . . . . ?
N1 Ru1 N6 C36 79.4(4) . . . . ?
N4 Ru1 N6 C36 -177.8(4) . . . . ?
N5 Ru1 N6 C32 2.1(3) . . . . ?
N2 Ru1 N6 C32 -177.4(3) . . . . ?
N3 Ru1 N6 C32 103.6(3) . . . . ?
N1 Ru1 N6 C32 -98.0(3) . . . . ?
N4 Ru1 N6 C32 4.8(6) . . . . ?
C5 N1 C1 C2 -1.6(7) . . . . ?
Ru1 N1 C1 C2 178.2(4) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
C1 C2 C3 C4 1.8(9) . . . . ?
C2 C3 C4 C5 -2.6(9) . . . . ?
C1 N1 C5 C4 0.8(7) . . . . ?
Ru1 N1 C5 C4 -179.1(4) . . . . ?
C1 N1 C5 C6 -179.2(4) . . . . ?
Ru1 N1 C5 C6 1.0(5) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C10 N2 C6 C7 -2.3(8) . . . . ?
Ru1 N2 C6 C7 -176.4(4) . . . . ?
C10 N2 C6 C5 177.6(5) . . . . ?
Ru1 N2 C6 C5 3.5(6) . . . . ?
N1 C5 C6 N2 -2.8(6) . . . . ?
C4 C5 C6 N2 177.3(5) . . . . ?
N1 C5 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C7 -2.9(8) . . . . ?
N2 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 C8 180.0(5) . . . . ?
C6 C7 C8 C9 1.6(8) . . . . ?
C6 C7 C8 C16 178.7(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C16 C8 C9 C10 -177.8(5) . . . . ?
C6 N2 C10 C9 3.2(8) . . . . ?
Ru1 N2 C10 C9 177.3(4) . . . . ?
C6 N2 C10 C11 -176.1(5) . . . . ?
Ru1 N2 C10 C11 -2.0(6) . . . . ?
C8 C9 C10 N2 -1.7(8) . . . . ?
C8 C9 C10 C11 177.5(5) . . . . ?
C15 N3 C11 C12 2.6(7) . . . . ?
Ru1 N3 C11 C12 -177.2(4) . . . . ?
C15 N3 C11 C10 -179.4(4) . . . . ?
Ru1 N3 C11 C10 0.9(5) . . . . ?
N2 C10 C11 N3 0.6(6) . . . . ?
C9 C10 C11 N3 -178.6(5) . . . . ?
N2 C10 C11 C12 178.6(5) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
N3 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C13 -178.8(6) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
C11 N3 C15 C14 -3.7(7) . . . . ?
Ru1 N3 C15 C14 176.0(4) . . . . ?
C13 C14 C15 N3 3.2(9) . . . . ?
C9 C8 C16 C21 30.2(9) . . . . ?
C7 C8 C16 C21 -146.9(6) . . . . ?
C9 C8 C16 C17 -151.6(6) . . . . ?
C7 C8 C16 C17 31.4(9) . . . . ?
C21 C16 C17 C18 0.4(10) . . . . ?
C8 C16 C17 C18 -177.9(6) . . . . ?
C16 C17 C18 C19 -0.6(11) . . . . ?
C17 C18 C19 C20 0.2(11) . . . . ?
C18 C19 C20 C21 0.5(11) . . . . ?
C17 C16 C21 C20 0.3(9) . . . . ?
C8 C16 C21 C20 178.6(6) . . . . ?
C19 C20 C21 C16 -0.7(10) . . . . ?
C26 N4 C22 C23 1.8(7) . . . . ?
Ru1 N4 C22 C23 -176.2(4) . . . . ?
N4 C22 C23 C24 -2.3(9) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C22 N4 C26 C25 -0.3(7) . . . . ?
Ru1 N4 C26 C25 177.9(4) . . . . ?
C22 N4 C26 C27 -179.4(4) . . . . ?
Ru1 N4 C26 C27 -1.2(5) . . . . ?
C24 C25 C26 N4 -0.6(8) . . . . ?
C24 C25 C26 C27 178.4(6) . . . . ?
C31 N5 C27 C28 -0.1(8) . . . . ?
Ru1 N5 C27 C28 -179.7(4) . . . . ?
C31 N5 C27 C26 178.6(5) . . . . ?
Ru1 N5 C27 C26 -1.0(6) . . . . ?
N4 C26 C27 N5 1.4(7) . . . . ?
C25 C26 C27 N5 -177.7(5) . . . . ?
N4 C26 C27 C28 -179.9(5) . . . . ?
C25 C26 C27 C28 1.0(9) . . . . ?
N5 C27 C28 C29 1.5(9) . . . . ?
C26 C27 C28 C29 -177.1(6) . . . . ?
C27 C28 C29 C30 -1.4(10) . . . . ?
C27 C28 C29 C37 179.7(6) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C37 C29 C30 C31 178.9(6) . . . . ?
C27 N5 C31 C30 -1.4(8) . . . . ?
Ru1 N5 C31 C30 178.2(4) . . . . ?
C27 N5 C31 C32 179.1(5) . . . . ?
Ru1 N5 C31 C32 -1.3(6) . . . . ?
C29 C30 C31 N5 1.4(8) . . . . ?
C29 C30 C31 C32 -179.1(5) . . . . ?
C36 N6 C32 C33 -1.3(7) . . . . ?
Ru1 N6 C32 C33 176.4(4) . . . . ?
C36 N6 C32 C31 178.9(4) . . . . ?
Ru1 N6 C32 C31 -3.4(5) . . . . ?
N5 C31 C32 N6 3.0(6) . . . . ?
C30 C31 C32 N6 -176.4(5) . . . . ?
N5 C31 C32 C33 -176.7(5) . . . . ?
C30 C31 C32 C33 3.8(8) . . . . ?
N6 C32 C33 C34 0.3(8) . . . . ?
C31 C32 C33 C34 -179.9(5) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C34 C35 C36 -1.0(9) . . . . ?
C32 N6 C36 C35 1.2(7) . . . . ?
Ru1 N6 C36 C35 -176.2(4) . . . . ?
C34 C35 C36 N6 0.0(9) . . . . ?
C30 C29 C37 C38 150.2(7) . . . . ?
C28 C29 C37 C38 -30.9(10) . . . . ?
C30 C29 C37 C42 -30.7(10) . . . . ?
C28 C29 C37 C42 148.2(7) . . . . ?
C42 C37 C38 C39 -2.1(10) . . . . ?
C29 C37 C38 C39 177.1(7) . . . . ?
C37 C38 C39 C40 2.3(10) . . . . ?
C38 C39 C40 C41 -1.3(11) . . . . ?
C39 C40 C41 C42 0.2(11) . . . . ?
C40 C41 C42 C37 0.0(10) . . . . ?
C38 C37 C42 C41 0.9(10) . . . . ?
C29 C37 C42 C41 -178.3(6) . . . . ?
