#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305746.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_4305746
loop_
_publ_author_name
'Hershel Jude'
'Francisca N. Rein'
'Peter S. White'
'Dana M. Dattelbaum'
'Reginaldo C. Rocha'
_publ_contact_author_email       rcrocha@lanl.gov
_publ_contact_author_name        'Reginaldo C. Rocha'
_publ_section_title
;
Synthesis, Structure, and Electronic Properties of a Dimer of
Ru(bpy)2 Doubly Bridged by Methoxide and Pyrazolate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7695
_journal_page_last               7702
_journal_paper_doi               10.1021/ic800719u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H38 N10 O Ru2, 2(F6 P)'
_chemical_formula_sum            'C44 H38 F12 N10 O P2 Ru2'
_chemical_formula_weight         1214.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3312(4)
_cell_length_b                   22.5379(6)
_cell_length_c                   17.2818(4)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5959
_cell_measurement_theta_min      2.3803
_cell_volume                     5121.3(2)
_computing_cell_refinement       'Bruker-AXS APEX2'
_computing_data_collection       'Bruker-AXS APEX2'
_computing_data_reduction        'Bruker-AXS APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51221
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Sadabs'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.644
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+8.5095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                7407
_reflns_number_total             9020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800719u-file001.cif
_cod_data_source_block           c06075
_cod_database_code               4305746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66953(2) 0.859119(13) 0.165777(16) 0.02969(9) Uani 1 1 d . . .
Ru2 Ru 0.81264(2) 0.717087(14) 0.191078(16) 0.03065(10) Uani 1 1 d . . .
C1 C 0.8023(4) 0.8049(2) 0.0560(3) 0.0528(12) Uani 1 1 d . . .
H1A H 0.7529 0.7822 0.0193 0.079 Uiso 1 1 calc R . .
H1B H 0.8708 0.7895 0.0553 0.079 Uiso 1 1 calc R . .
H1C H 0.7994 0.8468 0.0404 0.079 Uiso 1 1 calc R . .
O2 O 0.77922(19) 0.79982(11) 0.13109(15) 0.0335(6) Uani 1 1 d . . .
N3 N 0.6809(2) 0.80532(13) 0.26432(17) 0.0294(7) Uani 1 1 d . . .
C4 C 0.6303(3) 0.81087(19) 0.3255(2) 0.0390(9) Uani 1 1 d . . .
H4 H 0.5923 0.8448 0.3357 0.047 Uiso 1 1 calc R . .
C5 C 0.6415(3) 0.76053(19) 0.3711(2) 0.0430(10) Uani 1 1 d . . .
H5 H 0.6145 0.7529 0.4177 0.052 Uiso 1 1 calc R . .
C6 C 0.7003(4) 0.7240(2) 0.3341(3) 0.0499(12) Uani 1 1 d . . .
H6 H 0.7216 0.6853 0.3516 0.060 Uiso 1 1 calc R . .
N7 N 0.7241(3) 0.74994(14) 0.26946(18) 0.0376(8) Uani 1 1 d . . .
N8 N 0.5455(3) 0.81272(16) 0.1090(2) 0.0447(9) Uani 1 1 d . . .
C9 C 0.4877(3) 0.7750(2) 0.1438(4) 0.0602(14) Uani 1 1 d . . .
H9 H 0.5072 0.7673 0.1982 0.072 Uiso 1 1 calc R . .
C10 C 0.4028(4) 0.7475(3) 0.1050(6) 0.094(2) Uani 1 1 d . . .
H10 H 0.3629 0.7230 0.1327 0.113 Uiso 1 1 calc R . .
C11 C 0.3766(6) 0.7554(3) 0.0278(6) 0.111(3) Uani 1 1 d . . .
H11 H 0.3221 0.7331 -0.0005 0.133 Uiso 1 1 calc R . .
C12 C 0.4274(6) 0.7952(3) -0.0106(4) 0.092(2) Uani 1 1 d . . .
H12 H 0.4058 0.8034 -0.0647 0.110 Uiso 1 1 calc R . .
C13 C 0.5150(4) 0.8244(2) 0.0331(3) 0.0621(14) Uani 1 1 d . . .
C14 C 0.5683(5) 0.8724(3) 0.0050(3) 0.0683(17) Uani 1 1 d . . .
C15 C 0.5489(7) 0.8925(4) -0.0735(3) 0.104(3) Uani 1 1 d . . .
H15 H 0.5029 0.8715 -0.1118 0.125 Uiso 1 1 calc R . .
C16 C 0.5954(8) 0.9410(4) -0.0935(5) 0.111(3) Uani 1 1 d . . .
H16 H 0.5801 0.9546 -0.1461 0.133 Uiso 1 1 calc R . .
C17 C 0.6645(6) 0.9720(3) -0.0413(4) 0.091(2) Uani 1 1 d . . .
H17 H 0.6955 1.0072 -0.0563 0.110 Uiso 1 1 calc R . .
C18 C 0.6879(5) 0.9489(2) 0.0374(3) 0.0709(16) Uani 1 1 d . . .
H18 H 0.7374 0.9682 0.0748 0.085 Uiso 1 1 calc R . .
N19 N 0.6411(3) 0.90072(18) 0.0585(2) 0.0536(10) Uani 1 1 d . . .
N20 N 0.5851(2) 0.91632(14) 0.21930(17) 0.0320(7) Uani 1 1 d . . .
C21 C 0.4826(3) 0.91650(18) 0.2130(2) 0.0379(9) Uani 1 1 d . . .
H21 H 0.4436 0.8939 0.1724 0.046 Uiso 1 1 calc R . .
C22 C 0.4327(4) 0.94819(19) 0.2633(3) 0.0445(10) Uani 1 1 d . . .
H22 H 0.3607 0.9464 0.2583 0.053 Uiso 1 1 calc R . .
C23 C 0.4888(4) 0.98268(19) 0.3211(3) 0.0510(12) Uani 1 1 d . . .
H23 H 0.4558 1.0042 0.3570 0.061 Uiso 1 1 calc R . .
C24 C 0.5917(4) 0.9854(2) 0.3262(2) 0.0471(11) Uani 1 1 d . . .
H24 H 0.6308 1.0100 0.3644 0.056 Uiso 1 1 calc R . .
C25 C 0.6393(3) 0.95191(18) 0.2749(2) 0.0392(9) Uani 1 1 d . . .
C26 C 0.7488(3) 0.95234(19) 0.2742(3) 0.0443(10) Uani 1 1 d . . .
C27 C 0.8181(4) 0.9889(2) 0.3215(3) 0.0569(13) Uani 1 1 d . . .
H27 H 0.7963 1.0130 0.3607 0.068 Uiso 1 1 calc R . .
C28 C 0.9192(4) 0.9896(2) 0.3108(4) 0.0777(18) Uani 1 1 d . . .
H28 H 0.9682 1.0127 0.3440 0.093 Uiso 1 1 calc R . .
C29 C 0.9467(4) 0.9564(2) 0.2515(4) 0.0785(19) Uani 1 1 d . . .
H29 H 1.0141 0.9584 0.2406 0.094 Uiso 1 1 calc R . .
C30 C 0.8759(4) 0.9199(2) 0.2075(4) 0.0621(14) Uani 1 1 d . . .
H30 H 0.8965 0.8968 0.1669 0.075 Uiso 1 1 calc R . .
N31 N 0.7789(3) 0.91573(15) 0.2197(2) 0.0438(8) Uani 1 1 d . . .
N32 N 0.9384(3) 0.74890(16) 0.26286(19) 0.0437(9) Uani 1 1 d . . .
C33 C 0.9921(4) 0.7971(2) 0.2511(3) 0.0557(13) Uani 1 1 d . . .
H33 H 0.9732 0.8187 0.2038 0.067 Uiso 1 1 calc R . .
C34 C 1.0734(5) 0.8171(3) 0.3043(3) 0.0775(19) Uani 1 1 d . . .
H34 H 1.1102 0.8513 0.2935 0.093 Uiso 1 1 calc R . .
C35 C 1.1006(5) 0.7862(3) 0.3739(4) 0.093(2) Uani 1 1 d . . .
H35 H 1.1542 0.8000 0.4129 0.112 Uiso 1 1 calc R . .
C36 C 1.0481(5) 0.7349(3) 0.3857(3) 0.083(2) Uani 1 1 d . . .
H36 H 1.0663 0.7126 0.4326 0.099 Uiso 1 1 calc R . .
C37 C 0.9689(4) 0.7160(2) 0.3285(3) 0.0531(12) Uani 1 1 d . . .
C38 C 0.9190(4) 0.6580(2) 0.3286(3) 0.0477(11) Uani 1 1 d . . .
C39 C 0.9436(4) 0.6155(2) 0.3876(3) 0.0602(13) Uani 1 1 d . . .
H39 H 0.9890 0.6248 0.4343 0.072 Uiso 1 1 calc R . .
C40 C 0.9008(4) 0.5597(2) 0.3766(3) 0.0612(14) Uani 1 1 d . . .
H40 H 0.9156 0.5303 0.4163 0.073 Uiso 1 1 calc R . .
C41 C 0.8367(4) 0.5471(2) 0.3081(3) 0.0551(12) Uani 1 1 d . . .
H41 H 0.8089 0.5084 0.2989 0.066 Uiso 1 1 calc R . .
C42 C 0.8129(3) 0.59122(19) 0.2526(3) 0.0435(10) Uani 1 1 d . . .
H42 H 0.7677 0.5821 0.2055 0.052 Uiso 1 1 calc R . .
N43 N 0.8509(3) 0.64638(15) 0.26230(19) 0.0369(8) Uani 1 1 d . . .
N44 N 0.8882(3) 0.68293(16) 0.1076(2) 0.0421(8) Uani 1 1 d . . .
C45 C 0.9893(4) 0.6869(3) 0.1077(4) 0.0723(17) Uani 1 1 d . . .
H45 H 1.0304 0.7079 0.1490 0.087 Uiso 1 1 calc R . .
C46 C 1.0344(7) 0.6617(4) 0.0501(6) 0.131(4) Uani 1 1 d . . .
H46 H 1.1059 0.6649 0.0524 0.157 Uiso 1 1 calc R . .
C47 C 0.9790(9) 0.6328(4) -0.0090(7) 0.176(6) Uani 1 1 d . . .
H47 H 1.0108 0.6147 -0.0484 0.211 Uiso 1 1 calc R . .
C48 C 0.8733(7) 0.6291(4) -0.0129(4) 0.127(4) Uani 1 1 d . . .
H48 H 0.8321 0.6102 -0.0560 0.153 Uiso 1 1 calc R . .
C49 C 0.8300(4) 0.6537(2) 0.0478(3) 0.0605(14) Uani 1 1 d . . .
C50 C 0.7238(4) 0.6478(2) 0.0547(2) 0.0504(12) Uani 1 1 d . . .
C51 C 0.6545(5) 0.6152(2) 0.0030(3) 0.0695(16) Uani 1 1 d . . .
H51 H 0.6741 0.5993 -0.0432 0.083 Uiso 1 1 calc R . .
C52 C 0.5607(6) 0.6057(3) 0.0173(4) 0.087(2) Uani 1 1 d . . .
H52 H 0.5129 0.5839 -0.0186 0.104 Uiso 1 1 calc R . .
C53 C 0.5346(4) 0.6280(2) 0.0848(5) 0.082(2) Uani 1 1 d . . .
H53 H 0.4686 0.6210 0.0968 0.099 Uiso 1 1 calc R . .
C54 C 0.6053(3) 0.6613(2) 0.1363(3) 0.0553(13) Uani 1 1 d . . .
H54 H 0.5869 0.6760 0.1835 0.066 Uiso 1 1 calc R . .
N55 N 0.6981(3) 0.67257(15) 0.1204(2) 0.0393(8) Uani 1 1 d . . .
P1 P 0.84019(9) 0.12911(5) 0.90573(7) 0.0463(3) Uani 1 1 d . . .
F11 F 0.8682(4) 0.09829(16) 0.8309(2) 0.1115(15) Uani 1 1 d . . .
F12 F 0.9526(3) 0.15383(19) 0.9258(2) 0.1013(13) Uani 1 1 d . . .
F13 F 0.8161(3) 0.15865(16) 0.98251(19) 0.0874(11) Uani 1 1 d . . .
F14 F 0.7293(3) 0.10512(19) 0.8856(2) 0.1021(13) Uani 1 1 d . . .
F15 F 0.8730(3) 0.07077(14) 0.9572(2) 0.0832(10) Uani 1 1 d . . .
F16 F 0.8083(3) 0.18661(14) 0.8560(2) 0.0782(9) Uani 1 1 d . . .
P2 P 0.74689(10) 0.44781(6) 0.05178(7) 0.0506(3) Uani 1 1 d . . .
F21 F 0.6388(2) 0.47102(13) 0.00804(18) 0.0681(8) Uani 1 1 d . . .
F22 F 0.7509(3) 0.40384(19) -0.0197(2) 0.1016(13) Uani 1 1 d . . .
F23 F 0.8535(3) 0.4259(2) 0.0949(2) 0.1080(14) Uani 1 1 d . . .
F24 F 0.7379(3) 0.49242(17) 0.1219(2) 0.0901(11) Uani 1 1 d . . .
F25 F 0.6902(3) 0.39837(14) 0.09282(19) 0.0778(9) Uani 1 1 d . . .
F26 F 0.8019(3) 0.49715(19) 0.0091(2) 0.0987(13) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N20 Ru1 N31 78.66(13) . . ?
N20 Ru1 N19 95.04(13) . . ?
N31 Ru1 N19 97.93(16) . . ?
N20 Ru1 N8 94.45(13) . . ?
N31 Ru1 N8 171.63(14) . . ?
N19 Ru1 N8 77.79(17) . . ?
N20 Ru1 N3 88.17(12) . . ?
N31 Ru1 N3 92.33(13) . . ?
N19 Ru1 N3 169.67(15) . . ?
N8 Ru1 N3 92.19(14) . . ?
N20 Ru1 O2 168.51(11) . . ?
N31 Ru1 O2 92.78(13) . . ?
N19 Ru1 O2 93.71(12) . . ?
N8 Ru1 O2 94.67(12) . . ?
N3 Ru1 O2 84.51(11) . . ?
N43 Ru2 N44 91.62(14) . . ?
N43 Ru2 N32 78.94(14) . . ?
N44 Ru2 N32 96.32(15) . . ?
N43 Ru2 N55 93.72(13) . . ?
N44 Ru2 N55 78.49(14) . . ?
N32 Ru2 N55 170.97(14) . . ?
N43 Ru2 N7 89.85(13) . . ?
N44 Ru2 N7 174.99(14) . . ?
N32 Ru2 N7 88.66(14) . . ?
N55 Ru2 N7 96.64(14) . . ?
N43 Ru2 O2 171.42(12) . . ?
N44 Ru2 O2 94.23(12) . . ?
N32 Ru2 O2 94.16(12) . . ?
N55 Ru2 O2 93.60(12) . . ?
N7 Ru2 O2 84.84(11) . . ?
C1 O2 Ru1 118.5(3) . . ?
C1 O2 Ru2 117.7(3) . . ?
Ru1 O2 Ru2 120.33(11) . . ?
C4 N3 N7 107.0(3) . . ?
C4 N3 Ru1 127.6(3) . . ?
N7 N3 Ru1 123.9(2) . . ?
N3 C4 C5 110.6(4) . . ?
C6 C5 C4 104.2(4) . . ?
N7 C6 C5 111.0(4) . . ?
C6 N7 N3 107.2(3) . . ?
C6 N7 Ru2 128.7(3) . . ?
N3 N7 Ru2 124.1(2) . . ?
C13 N8 C9 117.2(5) . . ?
C13 N8 Ru1 117.3(4) . . ?
C9 N8 Ru1 125.3(3) . . ?
N8 C9 C10 123.7(7) . . ?
C11 C10 C9 119.3(8) . . ?
C10 C11 C12 120.4(7) . . ?
C11 C12 C13 118.1(6) . . ?
N8 C13 C14 113.4(4) . . ?
N8 C13 C12 121.0(6) . . ?
C14 C13 C12 125.1(5) . . ?
N19 C14 C15 119.4(7) . . ?
N19 C14 C13 117.3(4) . . ?
C15 C14 C13 123.3(6) . . ?
C16 C15 C14 119.6(8) . . ?
C15 C16 C17 122.8(7) . . ?
C16 C17 C18 116.9(7) . . ?
N19 C18 C17 121.0(7) . . ?
C18 N19 C14 120.2(5) . . ?
C18 N19 Ru1 126.4(4) . . ?
C14 N19 Ru1 113.4(3) . . ?
C21 N20 C25 117.7(3) . . ?
C21 N20 Ru1 126.4(3) . . ?
C25 N20 Ru1 115.2(3) . . ?
N20 C21 C22 122.6(4) . . ?
C21 C22 C23 119.1(4) . . ?
C24 C23 C22 119.4(4) . . ?
C23 C24 C25 119.6(4) . . ?
N20 C25 C24 121.5(4) . . ?
N20 C25 C26 114.3(4) . . ?
C24 C25 C26 124.2(4) . . ?
N31 C26 C27 121.3(4) . . ?
N31 C26 C25 114.2(4) . . ?
C27 C26 C25 124.3(4) . . ?
C28 C27 C26 119.4(5) . . ?
C29 C28 C27 118.6(5) . . ?
C28 C29 C30 119.8(5) . . ?
N31 C30 C29 122.8(5) . . ?
C30 N31 C26 117.8(4) . . ?
C30 N31 Ru1 127.1(3) . . ?
C26 N31 Ru1 115.1(3) . . ?
C33 N32 C37 118.5(4) . . ?
C33 N32 Ru2 126.9(3) . . ?
C37 N32 Ru2 114.6(3) . . ?
N32 C33 C34 123.2(5) . . ?
C33 C34 C35 118.7(5) . . ?
C36 C35 C34 118.7(5) . . ?
C35 C36 C37 119.7(5) . . ?
N32 C37 C36 120.9(4) . . ?
N32 C37 C38 114.4(4) . . ?
C36 C37 C38 124.4(4) . . ?
N43 C38 C39 121.6(4) . . ?
N43 C38 C37 114.2(4) . . ?
C39 C38 C37 124.0(4) . . ?
C40 C39 C38 118.9(5) . . ?
C41 C40 C39 119.4(4) . . ?
C40 C41 C42 119.3(5) . . ?
N43 C42 C41 122.7(4) . . ?
C42 N43 C38 117.9(4) . . ?
C42 N43 Ru2 126.9(3) . . ?
C38 N43 Ru2 115.1(3) . . ?
C45 N44 C49 118.5(4) . . ?
C45 N44 Ru2 125.7(3) . . ?
C49 N44 Ru2 115.8(3) . . ?
N44 C45 C46 122.0(6) . . ?
C47 C46 C45 120.5(7) . . ?
C46 C47 C48 119.5(6) . . ?
C49 C48 C47 118.6(7) . . ?
N44 C49 C48 120.8(6) . . ?
N44 C49 C50 115.2(4) . . ?
C48 C49 C50 123.9(5) . . ?
N55 C50 C51 121.6(5) . . ?
N55 C50 C49 114.6(4) . . ?
C51 C50 C49 123.6(5) . . ?
C52 C51 C50 120.8(6) . . ?
C51 C52 C53 118.6(6) . . ?
C52 C53 C54 120.0(6) . . ?
N55 C54 C53 121.3(6) . . ?
C54 N55 C50 117.6(4) . . ?
C54 N55 Ru2 126.5(3) . . ?
C50 N55 Ru2 115.6(3) . . ?
F14 P1 F13 91.0(2) . . ?
F14 P1 F11 90.5(3) . . ?
F13 P1 F11 177.6(2) . . ?
F14 P1 F16 90.2(2) . . ?
F13 P1 F16 92.14(19) . . ?
F11 P1 F16 89.7(2) . . ?
F14 P1 F12 179.6(2) . . ?
F13 P1 F12 89.1(2) . . ?
F11 P1 F12 89.5(3) . . ?
F16 P1 F12 89.5(2) . . ?
F14 P1 F15 90.1(2) . . ?
F13 P1 F15 87.4(2) . . ?
F11 P1 F15 90.8(2) . . ?
F16 P1 F15 179.5(2) . . ?
F12 P1 F15 90.3(2) . . ?
F23 P2 F25 91.6(2) . . ?
F23 P2 F26 89.4(2) . . ?
F25 P2 F26 178.8(2) . . ?
F23 P2 F22 91.6(2) . . ?
F25 P2 F22 89.4(2) . . ?
F26 P2 F22 89.9(2) . . ?
F23 P2 F24 90.8(2) . . ?
F25 P2 F24 90.13(19) . . ?
F26 P2 F24 90.5(2) . . ?
F22 P2 F24 177.5(2) . . ?
F23 P2 F21 179.3(2) . . ?
F25 P2 F21 89.00(17) . . ?
F26 P2 F21 90.03(18) . . ?
F22 P2 F21 88.9(2) . . ?
F24 P2 F21 88.7(2) . . ?
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 N20 2.032(3) . ?
Ru1 N31 2.043(4) . ?
Ru1 N19 2.057(4) . ?
Ru1 N8 2.063(4) . ?
Ru1 N3 2.076(3) . ?
Ru1 O2 2.139(3) . ?
Ru2 N43 2.027(3) . ?
Ru2 N44 2.041(3) . ?
Ru2 N32 2.044(3) . ?
Ru2 N55 2.052(3) . ?
Ru2 N7 2.074(3) . ?
Ru2 O2 2.144(2) . ?
C1 O2 1.387(5) . ?
N3 C4 1.350(5) . ?
N3 N7 1.372(4) . ?
C4 C5 1.375(6) . ?
C5 C6 1.367(6) . ?
C6 N7 1.344(5) . ?
N8 C13 1.334(6) . ?
N8 C9 1.352(6) . ?
C9 C10 1.366(8) . ?
C10 C11 1.333(11) . ?
C11 C12 1.362(11) . ?
C12 C13 1.441(8) . ?
C13 C14 1.422(8) . ?
C14 N19 1.382(7) . ?
C14 C15 1.414(7) . ?
C15 C16 1.329(11) . ?
C16 C17 1.370(11) . ?
C17 C18 1.442(8) . ?
C18 N19 1.332(7) . ?
N20 C21 1.352(5) . ?
N20 C25 1.364(5) . ?
C21 C22 1.378(6) . ?
C22 C23 1.384(7) . ?
C23 C24 1.362(7) . ?
C24 C25 1.394(6) . ?
C25 C26 1.462(6) . ?
C26 N31 1.362(6) . ?
C26 C27 1.396(6) . ?
C27 C28 1.391(8) . ?
C28 C29 1.367(8) . ?
C29 C30 1.381(7) . ?
C30 N31 1.348(6) . ?
N32 C33 1.335(6) . ?
N32 C37 1.361(5) . ?
C33 C34 1.376(7) . ?
C34 C35 1.385(7) . ?
C35 C36 1.384(8) . ?
C36 C37 1.388(7) . ?
C37 C38 1.466(7) . ?
C38 N43 1.364(5) . ?
C38 C39 1.399(6) . ?
C39 C40 1.381(7) . ?
C40 C41 1.371(7) . ?
C41 C42 1.383(6) . ?
C42 N43 1.343(5) . ?
N44 C45 1.352(6) . ?
N44 C49 1.357(6) . ?
C45 C46 1.369(8) . ?
C46 C47 1.329(13) . ?
C47 C48 1.402(13) . ?
C48 C49 1.393(7) . ?
C49 C50 1.447(7) . ?
C50 N55 1.359(6) . ?
C50 C51 1.387(7) . ?
C51 C52 1.331(9) . ?
C52 C53 1.366(10) . ?
C53 C54 1.403(8) . ?
C54 N55 1.335(6) . ?
P1 F14 1.559(3) . ?
P1 F13 1.565(3) . ?
P1 F11 1.566(3) . ?
P1 F16 1.574(3) . ?
P1 F12 1.583(4) . ?
P1 F15 1.607(3) . ?
P2 F23 1.572(3) . ?
P2 F25 1.579(3) . ?
P2 F26 1.579(3) . ?
P2 F22 1.592(4) . ?
P2 F24 1.594(4) . ?
P2 F21 1.601(3) . ?
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
N20 Ru1 O2 C1 -138.0(6) . . . . ?
N31 Ru1 O2 C1 -96.5(3) . . . . ?
N19 Ru1 O2 C1 1.6(3) . . . . ?
N8 Ru1 O2 C1 79.6(3) . . . . ?
N3 Ru1 O2 C1 171.4(3) . . . . ?
N20 Ru1 O2 Ru2 63.5(6) . . . . ?
N31 Ru1 O2 Ru2 104.94(16) . . . . ?
N19 Ru1 O2 Ru2 -156.92(18) . . . . ?
N8 Ru1 O2 Ru2 -78.89(17) . . . . ?
N3 Ru1 O2 Ru2 12.87(15) . . . . ?
N43 Ru2 O2 C1 140.5(8) . . . . ?
N44 Ru2 O2 C1 7.7(3) . . . . ?
N32 Ru2 O2 C1 104.3(3) . . . . ?
N55 Ru2 O2 C1 -71.0(3) . . . . ?
N7 Ru2 O2 C1 -167.4(3) . . . . ?
N43 Ru2 O2 Ru1 -60.8(8) . . . . ?
N44 Ru2 O2 Ru1 166.36(16) . . . . ?
N32 Ru2 O2 Ru1 -96.98(16) . . . . ?
N55 Ru2 O2 Ru1 87.65(16) . . . . ?
N7 Ru2 O2 Ru1 -8.70(15) . . . . ?
N20 Ru1 N3 C4 9.3(3) . . . . ?
N31 Ru1 N3 C4 87.9(3) . . . . ?
N19 Ru1 N3 C4 -99.0(8) . . . . ?
N8 Ru1 N3 C4 -85.0(3) . . . . ?
O2 Ru1 N3 C4 -179.5(3) . . . . ?
N20 Ru1 N3 N7 173.5(3) . . . . ?
N31 Ru1 N3 N7 -107.9(3) . . . . ?
N19 Ru1 N3 N7 65.2(8) . . . . ?
N8 Ru1 N3 N7 79.1(3) . . . . ?
O2 Ru1 N3 N7 -15.4(3) . . . . ?
N7 N3 C4 C5 1.1(5) . . . . ?
Ru1 N3 C4 C5 167.4(3) . . . . ?
N3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 N7 0.0(6) . . . . ?
C5 C6 N7 N3 0.7(5) . . . . ?
C5 C6 N7 Ru2 178.9(3) . . . . ?
C4 N3 N7 C6 -1.1(4) . . . . ?
Ru1 N3 N7 C6 -168.0(3) . . . . ?
C4 N3 N7 Ru2 -179.4(3) . . . . ?
Ru1 N3 N7 Ru2 13.7(4) . . . . ?
N43 Ru2 N7 C6 -7.1(4) . . . . ?
N44 Ru2 N7 C6 100.1(15) . . . . ?
N32 Ru2 N7 C6 -86.0(4) . . . . ?
N55 Ru2 N7 C6 86.6(4) . . . . ?
O2 Ru2 N7 C6 179.7(4) . . . . ?
N43 Ru2 N7 N3 170.8(3) . . . . ?
N44 Ru2 N7 N3 -82.0(16) . . . . ?
N32 Ru2 N7 N3 91.9(3) . . . . ?
N55 Ru2 N7 N3 -95.4(3) . . . . ?
O2 Ru2 N7 N3 -2.4(3) . . . . ?
N20 Ru1 N8 C13 102.0(3) . . . . ?
N31 Ru1 N8 C13 67.8(11) . . . . ?
N19 Ru1 N8 C13 7.8(3) . . . . ?
N3 Ru1 N8 C13 -169.6(3) . . . . ?
O2 Ru1 N8 C13 -85.0(3) . . . . ?
N20 Ru1 N8 C9 -72.3(4) . . . . ?
N31 Ru1 N8 C9 -106.5(10) . . . . ?
N19 Ru1 N8 C9 -166.5(4) . . . . ?
N3 Ru1 N8 C9 16.1(4) . . . . ?
O2 Ru1 N8 C9 100.7(3) . . . . ?
C13 N8 C9 C10 2.1(7) . . . . ?
Ru1 N8 C9 C10 176.4(4) . . . . ?
N8 C9 C10 C11 3.2(9) . . . . ?
C9 C10 C11 C12 -6.8(11) . . . . ?
C10 C11 C12 C13 5.2(11) . . . . ?
C9 N8 C13 C14 168.8(4) . . . . ?
Ru1 N8 C13 C14 -5.9(6) . . . . ?
C9 N8 C13 C12 -3.6(7) . . . . ?
Ru1 N8 C13 C12 -178.4(4) . . . . ?
C11 C12 C13 N8 0.1(9) . . . . ?
C11 C12 C13 C14 -171.4(6) . . . . ?
N8 C13 C14 N19 -1.3(7) . . . . ?
C12 C13 C14 N19 170.8(5) . . . . ?
N8 C13 C14 C15 179.9(5) . . . . ?
C12 C13 C14 C15 -8.0(9) . . . . ?
N19 C14 C15 C16 -4.9(10) . . . . ?
C13 C14 C15 C16 173.8(7) . . . . ?
C14 C15 C16 C17 1.8(12) . . . . ?
C15 C16 C17 C18 1.8(12) . . . . ?
C16 C17 C18 N19 -2.5(9) . . . . ?
C17 C18 N19 C14 -0.6(8) . . . . ?
C17 C18 N19 Ru1 176.8(4) . . . . ?
C15 C14 N19 C18 4.3(7) . . . . ?
C13 C14 N19 C18 -174.6(5) . . . . ?
C15 C14 N19 Ru1 -173.4(4) . . . . ?
C13 C14 N19 Ru1 7.8(6) . . . . ?
N20 Ru1 N19 C18 81.0(4) . . . . ?
N31 Ru1 N19 C18 1.8(4) . . . . ?
N8 Ru1 N19 C18 174.5(4) . . . . ?
N3 Ru1 N19 C18 -171.2(6) . . . . ?
O2 Ru1 N19 C18 -91.5(4) . . . . ?
N20 Ru1 N19 C14 -101.5(3) . . . . ?
N31 Ru1 N19 C14 179.3(3) . . . . ?
N8 Ru1 N19 C14 -8.0(3) . . . . ?
N3 Ru1 N19 C14 6.2(9) . . . . ?
O2 Ru1 N19 C14 85.9(3) . . . . ?
N31 Ru1 N20 C21 175.7(3) . . . . ?
N19 Ru1 N20 C21 78.6(3) . . . . ?
N8 Ru1 N20 C21 0.5(3) . . . . ?
N3 Ru1 N20 C21 -91.6(3) . . . . ?
O2 Ru1 N20 C21 -141.9(5) . . . . ?
N31 Ru1 N20 C25 -14.2(3) . . . . ?
N19 Ru1 N20 C25 -111.3(3) . . . . ?
N8 Ru1 N20 C25 170.6(3) . . . . ?
N3 Ru1 N20 C25 78.6(3) . . . . ?
O2 Ru1 N20 C25 28.2(7) . . . . ?
C25 N20 C21 C22 -3.9(6) . . . . ?
Ru1 N20 C21 C22 166.0(3) . . . . ?
N20 C21 C22 C23 2.0(6) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C25 -2.3(7) . . . . ?
C21 N20 C25 C24 2.8(5) . . . . ?
Ru1 N20 C25 C24 -168.2(3) . . . . ?
C21 N20 C25 C26 -175.9(3) . . . . ?
Ru1 N20 C25 C26 13.0(4) . . . . ?
C23 C24 C25 N20 0.2(6) . . . . ?
C23 C24 C25 C26 178.8(4) . . . . ?
N20 C25 C26 N31 -1.9(5) . . . . ?
C24 C25 C26 N31 179.4(4) . . . . ?
N20 C25 C26 C27 174.8(4) . . . . ?
C24 C25 C26 C27 -3.9(7) . . . . ?
N31 C26 C27 C28 2.5(7) . . . . ?
C25 C26 C27 C28 -174.0(5) . . . . ?
C26 C27 C28 C29 3.0(9) . . . . ?
C27 C28 C29 C30 -4.5(9) . . . . ?
C28 C29 C30 N31 0.7(9) . . . . ?
C29 C30 N31 C26 4.7(8) . . . . ?
C29 C30 N31 Ru1 -174.6(4) . . . . ?
C27 C26 N31 C30 -6.2(7) . . . . ?
C25 C26 N31 C30 170.6(4) . . . . ?
C27 C26 N31 Ru1 173.2(3) . . . . ?
C25 C26 N31 Ru1 -10.1(5) . . . . ?
N20 Ru1 N31 C30 -167.6(4) . . . . ?
N19 Ru1 N31 C30 -74.0(4) . . . . ?
N8 Ru1 N31 C30 -132.6(10) . . . . ?
N3 Ru1 N31 C30 104.8(4) . . . . ?
O2 Ru1 N31 C30 20.2(4) . . . . ?
N20 Ru1 N31 C26 13.1(3) . . . . ?
N19 Ru1 N31 C26 106.7(3) . . . . ?
N8 Ru1 N31 C26 48.0(11) . . . . ?
N3 Ru1 N31 C26 -74.5(3) . . . . ?
O2 Ru1 N31 C26 -159.2(3) . . . . ?
N43 Ru2 N32 C33 165.5(4) . . . . ?
N44 Ru2 N32 C33 75.0(4) . . . . ?
N55 Ru2 N32 C33 129.5(8) . . . . ?
N7 Ru2 N32 C33 -104.4(4) . . . . ?
O2 Ru2 N32 C33 -19.7(4) . . . . ?
N43 Ru2 N32 C37 -13.9(3) . . . . ?
N44 Ru2 N32 C37 -104.3(3) . . . . ?
N55 Ru2 N32 C37 -49.9(10) . . . . ?
N7 Ru2 N32 C37 76.2(3) . . . . ?
O2 Ru2 N32 C37 160.9(3) . . . . ?
C37 N32 C33 C34 -3.7(8) . . . . ?
Ru2 N32 C33 C34 176.9(5) . . . . ?
N32 C33 C34 C35 -0.8(10) . . . . ?
C33 C34 C35 C36 3.2(11) . . . . ?
C34 C35 C36 C37 -1.1(12) . . . . ?
C33 N32 C37 C36 5.8(8) . . . . ?
Ru2 N32 C37 C36 -174.7(5) . . . . ?
C33 N32 C37 C38 -168.1(5) . . . . ?
Ru2 N32 C37 C38 11.4(6) . . . . ?
C35 C36 C37 N32 -3.5(10) . . . . ?
C35 C36 C37 C38 169.8(6) . . . . ?
N32 C37 C38 N43 0.7(6) . . . . ?
C36 C37 C38 N43 -173.0(6) . . . . ?
N32 C37 C38 C39 175.5(5) . . . . ?
C36 C37 C38 C39 1.8(9) . . . . ?
N43 C38 C39 C40 2.6(8) . . . . ?
C37 C38 C39 C40 -171.9(5) . . . . ?
C38 C39 C40 C41 1.0(8) . . . . ?
C39 C40 C41 C42 -2.6(8) . . . . ?
C40 C41 C42 N43 0.7(7) . . . . ?
C41 C42 N43 C38 2.7(6) . . . . ?
C41 C42 N43 Ru2 -173.8(3) . . . . ?
C39 C38 N43 C42 -4.4(7) . . . . ?
C37 C38 N43 C42 170.6(4) . . . . ?
C39 C38 N43 Ru2 172.5(4) . . . . ?
C37 C38 N43 Ru2 -12.5(5) . . . . ?
N44 Ru2 N43 C42 -72.9(4) . . . . ?
N32 Ru2 N43 C42 -169.1(4) . . . . ?
N55 Ru2 N43 C42 5.6(4) . . . . ?
N7 Ru2 N43 C42 102.3(4) . . . . ?
O2 Ru2 N43 C42 154.0(7) . . . . ?
N44 Ru2 N43 C38 110.5(3) . . . . ?
N32 Ru2 N43 C38 14.4(3) . . . . ?
N55 Ru2 N43 C38 -171.0(3) . . . . ?
N7 Ru2 N43 C38 -74.3(3) . . . . ?
O2 Ru2 N43 C38 -22.5(10) . . . . ?
N43 Ru2 N44 C45 -81.8(4) . . . . ?
N32 Ru2 N44 C45 -2.8(4) . . . . ?
N55 Ru2 N44 C45 -175.3(4) . . . . ?
N7 Ru2 N44 C45 171.1(14) . . . . ?
O2 Ru2 N44 C45 91.9(4) . . . . ?
N43 Ru2 N44 C49 97.9(4) . . . . ?
N32 Ru2 N44 C49 177.0(3) . . . . ?
N55 Ru2 N44 C49 4.5(3) . . . . ?
N7 Ru2 N44 C49 -9.2(17) . . . . ?
O2 Ru2 N44 C49 -88.3(3) . . . . ?
C49 N44 C45 C46 -1.0(9) . . . . ?
Ru2 N44 C45 C46 178.7(6) . . . . ?
N44 C45 C46 C47 0.9(14) . . . . ?
C45 C46 C47 C48 1.2(17) . . . . ?
C46 C47 C48 C49 -3.0(16) . . . . ?
C45 N44 C49 C48 -0.9(8) . . . . ?
Ru2 N44 C49 C48 179.3(6) . . . . ?
C45 N44 C49 C50 175.9(5) . . . . ?
Ru2 N44 C49 C50 -3.8(6) . . . . ?
C47 C48 C49 N44 2.9(12) . . . . ?
C47 C48 C49 C50 -173.6(8) . . . . ?
N44 C49 C50 N55 0.0(6) . . . . ?
C48 C49 C50 N55 176.7(6) . . . . ?
N44 C49 C50 C51 -174.3(4) . . . . ?
C48 C49 C50 C51 2.4(9) . . . . ?
N55 C50 C51 C52 -1.7(8) . . . . ?
C49 C50 C51 C52 172.2(5) . . . . ?
C50 C51 C52 C53 -1.1(9) . . . . ?
C51 C52 C53 C54 1.5(9) . . . . ?
C52 C53 C54 N55 1.0(8) . . . . ?
C53 C54 N55 C50 -3.7(6) . . . . ?
C53 C54 N55 Ru2 -177.2(3) . . . . ?
C51 C50 N55 C54 4.1(6) . . . . ?
C49 C50 N55 C54 -170.4(4) . . . . ?
C51 C50 N55 Ru2 178.2(4) . . . . ?
C49 C50 N55 Ru2 3.8(5) . . . . ?
N43 Ru2 N55 C54 78.2(4) . . . . ?
N44 Ru2 N55 C54 169.1(4) . . . . ?
N32 Ru2 N55 C54 113.5(9) . . . . ?
N7 Ru2 N55 C54 -12.1(4) . . . . ?
O2 Ru2 N55 C54 -97.3(3) . . . . ?
N43 Ru2 N55 C50 -95.4(3) . . . . ?
N44 Ru2 N55 C50 -4.5(3) . . . . ?
N32 Ru2 N55 C50 -60.0(10) . . . . ?
N7 Ru2 N55 C50 174.3(3) . . . . ?
O2 Ru2 N55 C50 89.1(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 7.2 -0.5
2 0.000 0.000 0.500 7.2 -0.4
3 0.076 0.472 0.440 9.2 0.0
4 0.076 0.028 0.940 9.6 -0.4
5 0.288 0.658 0.298 171.1 36.4
6 0.288 0.842 0.798 170.7 36.0
7 0.712 0.157 0.201 172.0 35.7
8 0.712 0.343 0.701 171.6 36.0
9 0.926 0.968 0.057 8.2 -0.4
10 0.926 0.532 0.557 8.8 0.0
