#------------------------------------------------------------------------------
#$Date: 2021-12-06 10:37:17 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565545.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_1565545
loop_
_publ_author_name
'Vijayan, Paranthaman'
'Yadav, Samanta'
'Yadav, Sunil'
'Gupta, Rajeev'
_publ_section_title
;
 Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended
 benzothiazole/benzimidazole rings: Structural diversity and catalysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119285
_journal_paper_doi               10.1016/j.ica.2019.119285
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C50 H39 N3 O2 P2 Ru S'
_chemical_formula_sum            'C50 H39 N3 O2 P2 Ru S'
_chemical_formula_weight         908.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 91.034(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8987(4)
_cell_length_b                   16.1704(5)
_cell_length_c                   24.0492(8)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3190
_cell_measurement_theta_min      3.5380
_cell_volume                     4237.7(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  XcaliburSapphire3
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         3.241
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6777
_reflns_number_total             11930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119285.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565545
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
RU01 Ru 0.71369(2) 0.32984(2) 0.56152(2) 0.03431(9) Uani 1 1 d . . . . .
P2 P 0.74589(7) 0.39615(5) 0.64874(3) 0.0371(2) Uani 1 1 d . . . . .
P1 P 0.69401(7) 0.27586(5) 0.47035(3) 0.0381(2) Uani 1 1 d . . . . .
S1 S 0.68764(9) 0.05585(5) 0.64697(4) 0.0593(3) Uani 1 1 d . . . . .
N2 N 0.7463(2) 0.20535(15) 0.59791(10) 0.0385(6) Uani 1 1 d . . . . .
O1 O 0.9014(2) 0.10992(15) 0.61374(10) 0.0615(7) Uani 1 1 d . . . . .
C33 C 0.9389(5) 0.2290(3) 0.74253(18) 0.0900(16) Uani 1 1 d . . . . .
H33 H 0.921167 0.182166 0.763306 0.108 Uiso 1 1 calc R U . . .
N3 N 0.5438(3) 0.17899(16) 0.62163(12) 0.0474(7) Uani 1 1 d . . . . .
O2 O 0.4437(2) 0.36225(18) 0.55679(12) 0.0780(9) Uani 1 1 d . . . . .
C13 C 0.8049(3) 0.19419(19) 0.45494(13) 0.0391(8) Uani 1 1 d . . . . .
N1 N 0.9089(2) 0.31268(17) 0.55855(11) 0.0412(6) Uani 1 1 d . . . . .
C6 C 0.6580(3) 0.15518(19) 0.61975(13) 0.0423(8) Uani 1 1 d . . . . .
C43 C 0.7911(3) 0.50559(19) 0.64716(14) 0.0434(8) Uani 1 1 d . . . . .
C38 C 0.5337(3) 0.3364(2) 0.69825(15) 0.0499(9) Uani 1 1 d . . . . .
H38 H 0.528376 0.300843 0.667937 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6238(3) 0.3964(2) 0.70045(13) 0.0421(8) Uani 1 1 d . . . . .
C19 C 0.7124(3) 0.34974(19) 0.41351(14) 0.0439(8) Uani 1 1 d . . . . .
C50 C 0.5482(4) 0.3479(2) 0.56039(14) 0.0494(9) Uani 1 1 d . . . . .
C20 C 0.7717(3) 0.3325(2) 0.36500(15) 0.0571(10) Uani 1 1 d . . . . .
H20 H 0.810800 0.281712 0.361202 0.069 Uiso 1 1 calc R U . . .
C2 C 1.1135(4) 0.3545(3) 0.53874(17) 0.0720(12) Uani 1 1 d . . . . .
H2 H 1.166855 0.395082 0.526243 0.086 Uiso 1 1 calc R U . . .
C49 C 0.8631(3) 0.1783(2) 0.59745(13) 0.0425(8) Uani 1 1 d . . . . .
C7 C 0.5329(4) 0.0465(2) 0.66094(15) 0.0548(9) Uani 1 1 d . . . . .
C44 C 0.8628(3) 0.5409(2) 0.68926(17) 0.0590(10) Uani 1 1 d . . . . .
H44 H 0.895512 0.507569 0.717358 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9262(3) 0.2134(2) 0.44582(14) 0.0504(9) Uani 1 1 d . . . . .
H18 H 0.950180 0.268563 0.444754 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8438(4) 0.2756(2) 0.71910(14) 0.0632(11) Uani 1 1 d . . . . .
H32 H 0.762659 0.260375 0.724633 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5482(3) 0.2259(2) 0.45095(15) 0.0506(9) Uani 1 1 d . . . . .
C12 C 0.4714(3) 0.1179(2) 0.64459(14) 0.0493(9) Uani 1 1 d . . . . .
C8 C 0.4675(5) -0.0192(3) 0.68387(17) 0.0723(12) Uani 1 1 d . . . . .
H8 H 0.508014 -0.067216 0.695052 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7750(4) 0.3883(3) 0.32177(16) 0.0688(11) Uani 1 1 d . . . . .
H21 H 0.816781 0.375493 0.289526 0.083 Uiso 1 1 calc R U . . .
C39 C 0.4506(3) 0.3292(2) 0.74154(16) 0.0569(10) Uani 1 1 d . . . . .
H39 H 0.391027 0.287996 0.739982 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7447(4) 0.5566(2) 0.60579(16) 0.0616(10) Uani 1 1 d . . . . .
H48 H 0.697061 0.534520 0.576960 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3454(4) 0.1251(3) 0.65246(15) 0.0624(10) Uani 1 1 d . . . . .
H11 H 0.304500 0.173788 0.643081 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7721(4) 0.1112(2) 0.45636(15) 0.0595(10) Uani 1 1 d . . . . .
H14 H 0.691048 0.096389 0.462518 0.071 Uiso 1 1 calc R U . . .
C46 C 0.8397(5) 0.6737(3) 0.6489(2) 0.0862(15) Uani 1 1 d . . . . .
H46 H 0.855926 0.730152 0.649187 0.103 Uiso 1 1 calc R U . . .
C41 C 0.5404(4) 0.4430(3) 0.78735(17) 0.0742(12) Uani 1 1 d . . . . .
H41 H 0.542508 0.479855 0.817070 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8705(3) 0.3447(2) 0.68754(13) 0.0461(9) Uani 1 1 d . . . . .
C36 C 0.9934(3) 0.3662(2) 0.68049(15) 0.0582(10) Uani 1 1 d . . . . .
H36 H 1.012621 0.412518 0.659452 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4552(4) 0.3812(3) 0.78577(16) 0.0631(11) Uani 1 1 d . . . . .
H40 H 0.400833 0.374688 0.814807 0.076 Uiso 1 1 calc R U . . .
C17 C 1.0127(4) 0.1520(3) 0.43821(15) 0.0626(11) Uani 1 1 d . . . . .
H17 H 1.094113 0.166142 0.432165 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9791(4) 0.0709(3) 0.43956(16) 0.0698(12) Uani 1 1 d . . . . .
H16 H 1.037052 0.029567 0.434331 0.084 Uiso 1 1 calc R U . . .
C4 C 1.0760(3) 0.2212(3) 0.57420(15) 0.0577(10) Uani 1 1 d . . . . .
H4 H 1.104312 0.169664 0.585839 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6550(5) 0.4252(3) 0.41712(16) 0.0854(15) Uani 1 1 d . . . . .
H24 H 0.614685 0.439229 0.449541 0.102 Uiso 1 1 calc R U . . .
C5 C 0.9529(3) 0.2389(2) 0.57581(13) 0.0424(8) Uani 1 1 d . . . . .
C45 C 0.8861(4) 0.6249(2) 0.6898(2) 0.0725(12) Uani 1 1 d . . . . .
H45 H 0.933682 0.647885 0.718298 0.087 Uiso 1 1 calc R U . . .
C47 C 0.7692(5) 0.6403(3) 0.60722(19) 0.0868(15) Uani 1 1 d . . . . .
H47 H 0.737088 0.674399 0.579410 0.104 Uiso 1 1 calc R U . . .
C35 C 1.0863(4) 0.3198(3) 0.70424(19) 0.0800(14) Uani 1 1 d . . . . .
H35 H 1.167755 0.334870 0.699206 0.096 Uiso 1 1 calc R U . . .
C30 C 0.5031(4) 0.2244(3) 0.39703(18) 0.0769(13) Uani 1 1 d . . . . .
H30 H 0.541672 0.254795 0.369538 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4863(4) 0.1834(3) 0.49046(19) 0.0760(13) Uani 1 1 d . . . . .
H26 H 0.512569 0.185839 0.527433 0.091 Uiso 1 1 calc R U . . .
C1 C 0.9887(3) 0.3694(2) 0.54069(14) 0.0558(10) Uani 1 1 d . . . . .
H1 H 0.959117 0.420694 0.529179 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8588(5) 0.0510(2) 0.44873(18) 0.0759(13) Uani 1 1 d . . . . .
H15 H 0.835589 -0.004287 0.449782 0.091 Uiso 1 1 calc R U . . .
C3 C 1.1571(4) 0.2787(3) 0.55562(17) 0.0725(12) Uani 1 1 d . . . . .
H3 H 1.240458 0.266832 0.554406 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2824(4) 0.0593(3) 0.67429(16) 0.0748(13) Uani 1 1 d . . . . .
H10 H 0.197978 0.062843 0.678763 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3442(5) -0.0123(3) 0.68965(17) 0.0772(13) Uani 1 1 d . . . . .
H9 H 0.300383 -0.056379 0.704186 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6563(6) 0.4804(3) 0.37361(19) 0.120(2) Uani 1 1 d . . . . .
H23 H 0.615288 0.530578 0.376548 0.145 Uiso 1 1 calc R U . . .
C27 C 0.3831(4) 0.1359(3) 0.4757(2) 0.0956(17) Uani 1 1 d . . . . .
H27 H 0.342382 0.105698 0.502562 0.115 Uiso 1 1 calc R U . . .
C34 C 1.0590(5) 0.2521(4) 0.7351(2) 0.0966(19) Uani 1 1 d . . . . .
H34 H 1.122023 0.221033 0.751218 0.116 Uiso 1 1 calc R U . . .
C42 C 0.6237(4) 0.4512(2) 0.74474(15) 0.0651(11) Uani 1 1 d . . . . .
H42 H 0.680448 0.494189 0.745947 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7170(5) 0.4620(3) 0.32642(18) 0.0888(16) Uani 1 1 d . . . . .
H22 H 0.718837 0.499903 0.297364 0.107 Uiso 1 1 calc R U . . .
C28 C 0.3431(4) 0.1343(3) 0.4225(3) 0.099(2) Uani 1 1 d . . . . .
H28 H 0.274934 0.102704 0.412516 0.119 Uiso 1 1 calc R U . . .
C29 C 0.4013(4) 0.1780(3) 0.3840(2) 0.0992(19) Uani 1 1 d . . . . .
H29 H 0.372134 0.176901 0.347480 0.119 Uiso 1 1 calc R U . . .
H1A H 0.721(2) 0.4176(17) 0.5359(12) 0.047(9) 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'
S S 0.1246 0.1234 '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
C50 RU01 N1 176.71(13) . .
C50 RU01 N2 107.56(13) . .
N1 RU01 N2 75.21(10) . .
C50 RU01 P1 88.42(11) . .
N1 RU01 P1 89.71(7) . .
N2 RU01 P1 92.41(7) . .
C50 RU01 P2 94.06(11) . .
N1 RU01 P2 87.54(7) . .
N2 RU01 P2 92.35(7) . .
P1 RU01 P2 173.71(3) . .
C50 RU01 H1A 84.7(10) . .
N1 RU01 H1A 92.6(10) . .
N2 RU01 H1A 167.7(10) . .
P1 RU01 H1A 88.5(10) . .
P2 RU01 H1A 86.0(10) . .
C31 P2 C37 101.28(16) . .
C31 P2 C43 104.55(16) . .
C37 P2 C43 102.07(15) . .
C31 P2 RU01 109.91(10) . .
C37 P2 RU01 120.10(11) . .
C43 P2 RU01 116.85(11) . .
C19 P1 C25 101.72(16) . .
C19 P1 C13 103.78(15) . .
C25 P1 C13 101.69(15) . .
C19 P1 RU01 116.25(11) . .
C25 P1 RU01 117.48(12) . .
C13 P1 RU01 113.84(10) . .
C7 S1 C6 88.78(17) . .
C49 N2 C6 118.8(3) . .
C49 N2 RU01 115.8(2) . .
C6 N2 RU01 125.4(2) . .
C34 C33 C32 120.2(5) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C6 N3 C12 110.8(3) . .
C18 C13 C14 117.9(3) . .
C18 C13 P1 120.5(2) . .
C14 C13 P1 121.4(3) . .
C1 N1 C5 118.3(3) . .
C1 N1 RU01 124.8(2) . .
C5 N1 RU01 116.8(2) . .
N3 C6 N2 121.0(3) . .
N3 C6 S1 115.2(3) . .
N2 C6 S1 123.8(2) . .
C48 C43 C44 118.2(3) . .
C48 C43 P2 119.7(3) . .
C44 C43 P2 121.8(3) . .
C37 C38 C39 120.1(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C37 C42 117.9(3) . .
C38 C37 P2 119.7(3) . .
C42 C37 P2 122.2(3) . .
C20 C19 C24 117.1(3) . .
C20 C19 P1 124.2(3) . .
C24 C19 P1 118.5(3) . .
O2 C50 RU01 175.9(3) . .
C19 C20 C21 121.8(3) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C3 C2 C1 118.7(4) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
O1 C49 N2 126.8(3) . .
O1 C49 C5 118.5(3) . .
N2 C49 C5 114.7(3) . .
C12 C7 C8 119.8(4) . .
C12 C7 S1 109.8(3) . .
C8 C7 S1 130.4(3) . .
C45 C44 C43 120.7(4) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C13 C18 C17 121.1(4) . .
C13 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C31 C32 C33 119.7(4) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C26 C25 C30 118.3(4) . .
C26 C25 P1 118.8(3) . .
C30 C25 P1 122.6(3) . .
N3 C12 C7 115.5(3) . .
N3 C12 C11 124.4(3) . .
C7 C12 C11 120.1(3) . .
C9 C8 C7 119.3(4) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C22 C21 C20 119.7(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C40 C39 C38 121.1(4) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C47 C48 C43 120.0(4) . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C10 C11 C12 119.1(4) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C15 C14 C13 120.3(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C45 C46 C47 120.1(4) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C40 C41 C42 120.2(4) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C32 C31 C36 118.6(3) . .
C32 C31 P2 118.9(3) . .
C36 C31 P2 121.9(3) . .
C35 C36 C31 120.9(4) . .
C35 C36 H36 119.5 . .
C31 C36 H36 119.5 . .
C39 C40 C41 119.5(4) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C16 C17 C18 120.2(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C16 C15 119.2(4) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C3 C4 C5 120.4(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C23 C24 C19 121.1(4) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
N1 C5 C4 121.2(3) . .
N1 C5 C49 117.3(3) . .
C4 C5 C49 121.5(3) . .
C46 C45 C44 120.1(4) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C46 C47 C48 120.8(4) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C34 C35 C36 119.9(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C29 C30 C25 119.8(5) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
C25 C26 C27 120.3(4) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
N1 C1 C2 122.4(4) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C14 C15 C16 121.2(4) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C4 C3 C2 118.9(4) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C8 C9 C10 121.3(4) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C22 C23 C24 120.4(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C28 C27 C26 119.8(5) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C35 C34 C33 120.5(4) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C41 C42 C37 121.1(4) . .
C41 C42 H42 119.5 . .
C37 C42 H42 119.5 . .
C23 C22 C21 119.8(4) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C29 C28 C27 120.0(5) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 121.7(5) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
RU01 C50 1.827(4) .
RU01 N1 2.148(3) .
RU01 N2 2.221(2) .
RU01 P1 2.3659(8) .
RU01 P2 2.3763(8) .
RU01 H1A 1.55(3) .
P2 C31 1.834(3) .
P2 C37 1.837(3) .
P2 C43 1.838(3) .
P1 C19 1.829(3) .
P1 C25 1.835(3) .
P1 C13 1.832(3) .
S1 C7 1.732(4) .
S1 C6 1.762(3) .
N2 C49 1.347(4) .
N2 C6 1.371(4) .
O1 C49 1.243(4) .
C33 C34 1.376(7) .
C33 C32 1.392(5) .
C33 H33 0.9300 .
N3 C6 1.303(4) .
N3 C12 1.385(4) .
O2 C50 1.164(4) .
C13 C18 1.380(4) .
C13 C14 1.389(5) .
N1 C1 1.341(4) .
N1 C5 1.348(4) .
C43 C48 1.381(4) .
C43 C44 1.390(4) .
C38 C37 1.381(4) .
C38 C39 1.398(5) .
C38 H38 0.9300 .
C37 C42 1.385(4) .
C19 C20 1.373(5) .
C19 C24 1.375(5) .
C20 C21 1.378(5) .
C20 H20 0.9300 .
C2 C3 1.374(6) .
C2 C1 1.382(5) .
C2 H2 0.9300 .
C49 C5 1.486(5) .
C7 C12 1.389(5) .
C7 C8 1.399(5) .
C44 C45 1.382(5) .
C44 H44 0.9300 .
C18 C17 1.384(5) .
C18 H18 0.9300 .
C32 C31 1.384(5) .
C32 H32 0.9300 .
C25 C26 1.362(5) .
C25 C30 1.378(5) .
C12 C11 1.395(5) .
C8 C9 1.358(6) .
C8 H8 0.9300 .
C21 C22 1.354(6) .
C21 H21 0.9300 .
C39 C40 1.356(5) .
C39 H39 0.9300 .
C48 C47 1.380(5) .
C48 H48 0.9300 .
C11 C10 1.376(5) .
C11 H11 0.9300 .
C14 C15 1.370(5) .
C14 H14 0.9300 .
C46 C45 1.352(6) .
C46 C47 1.363(6) .
C46 H46 0.9300 .
C41 C40 1.365(5) .
C41 C42 1.388(5) .
C41 H41 0.9300 .
C31 C36 1.396(5) .
C36 C35 1.376(5) .
C36 H36 0.9300 .
C40 H40 0.9300 .
C17 C16 1.361(5) .
C17 H17 0.9300 .
C16 C15 1.372(6) .
C16 H16 0.9300 .
C4 C3 1.363(5) .
C4 C5 1.373(4) .
C4 H4 0.9300 .
C24 C23 1.375(6) .
C24 H24 0.9300 .
C45 H45 0.9300 .
C47 H47 0.9300 .
C35 C34 1.359(7) .
C35 H35 0.9300 .
C30 C29 1.371(6) .
C30 H30 0.9300 .
C26 C27 1.402(5) .
C26 H26 0.9300 .
C1 H1 0.9300 .
C15 H15 0.9300 .
C3 H3 0.9300 .
C10 C9 1.386(6) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C23 C22 1.357(6) .
C23 H23 0.9300 .
C27 C28 1.343(7) .
C27 H27 0.9300 .
C34 H34 0.9300 .
C42 H42 0.9300 .
C22 H22 0.9300 .
C28 C29 1.333(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
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
C19 P1 C13 C18 52.9(3) . . . .
C25 P1 C13 C18 158.2(3) . . . .
RU01 P1 C13 C18 -74.4(3) . . . .
C19 P1 C13 C14 -132.2(3) . . . .
C25 P1 C13 C14 -26.9(3) . . . .
RU01 P1 C13 C14 100.5(3) . . . .
C12 N3 C6 N2 179.2(3) . . . .
C12 N3 C6 S1 -0.9(4) . . . .
C49 N2 C6 N3 179.3(3) . . . .
RU01 N2 C6 N3 -1.3(4) . . . .
C49 N2 C6 S1 -0.7(4) . . . .
RU01 N2 C6 S1 178.68(15) . . . .
C7 S1 C6 N3 0.7(3) . . . .
C7 S1 C6 N2 -179.3(3) . . . .
C31 P2 C43 C48 156.5(3) . . . .
C37 P2 C43 C48 -98.3(3) . . . .
RU01 P2 C43 C48 34.8(3) . . . .
C31 P2 C43 C44 -29.1(3) . . . .
C37 P2 C43 C44 76.1(3) . . . .
RU01 P2 C43 C44 -150.8(3) . . . .
C39 C38 C37 C42 -3.8(5) . . . .
C39 C38 C37 P2 171.2(3) . . . .
C31 P2 C37 C38 -98.3(3) . . . .
C43 P2 C37 C38 153.9(3) . . . .
RU01 P2 C37 C38 22.8(3) . . . .
C31 P2 C37 C42 76.5(3) . . . .
C43 P2 C37 C42 -31.3(3) . . . .
RU01 P2 C37 C42 -162.4(3) . . . .
C25 P1 C19 C20 -90.0(3) . . . .
C13 P1 C19 C20 15.3(3) . . . .
RU01 P1 C19 C20 141.1(3) . . . .
C25 P1 C19 C24 84.5(3) . . . .
C13 P1 C19 C24 -170.2(3) . . . .
RU01 P1 C19 C24 -44.4(4) . . . .
C24 C19 C20 C21 0.5(6) . . . .
P1 C19 C20 C21 175.0(3) . . . .
C6 N2 C49 O1 2.1(5) . . . .
RU01 N2 C49 O1 -177.3(3) . . . .
C6 N2 C49 C5 -176.8(3) . . . .
RU01 N2 C49 C5 3.8(3) . . . .
C6 S1 C7 C12 -0.3(3) . . . .
C6 S1 C7 C8 178.6(4) . . . .
C48 C43 C44 C45 0.5(5) . . . .
P2 C43 C44 C45 -173.9(3) . . . .
C14 C13 C18 C17 0.1(5) . . . .
P1 C13 C18 C17 175.2(3) . . . .
C34 C33 C32 C31 0.9(6) . . . .
C19 P1 C25 C26 -162.0(3) . . . .
C13 P1 C25 C26 91.1(3) . . . .
RU01 P1 C25 C26 -33.9(3) . . . .
C19 P1 C25 C30 23.0(4) . . . .
C13 P1 C25 C30 -83.9(3) . . . .
RU01 P1 C25 C30 151.1(3) . . . .
C6 N3 C12 C7 0.6(4) . . . .
C6 N3 C12 C11 179.6(3) . . . .
C8 C7 C12 N3 -179.1(3) . . . .
S1 C7 C12 N3 -0.1(4) . . . .
C8 C7 C12 C11 1.9(5) . . . .
S1 C7 C12 C11 -179.2(3) . . . .
C12 C7 C8 C9 0.2(6) . . . .
S1 C7 C8 C9 -178.5(3) . . . .
C19 C20 C21 C22 -0.9(6) . . . .
C37 C38 C39 C40 1.0(5) . . . .
C44 C43 C48 C47 -0.6(6) . . . .
P2 C43 C48 C47 174.0(3) . . . .
N3 C12 C11 C10 178.2(3) . . . .
C7 C12 C11 C10 -2.8(5) . . . .
C18 C13 C14 C15 -0.1(5) . . . .
P1 C13 C14 C15 -175.2(3) . . . .
C33 C32 C31 C36 -0.6(5) . . . .
C33 C32 C31 P2 171.1(3) . . . .
C37 P2 C31 C32 43.2(3) . . . .
C43 P2 C31 C32 149.0(3) . . . .
RU01 P2 C31 C32 -84.8(3) . . . .
C37 P2 C31 C36 -145.4(3) . . . .
C43 P2 C31 C36 -39.6(3) . . . .
RU01 P2 C31 C36 86.6(3) . . . .
C32 C31 C36 C35 0.1(5) . . . .
P2 C31 C36 C35 -171.3(3) . . . .
C38 C39 C40 C41 1.8(6) . . . .
C42 C41 C40 C39 -1.8(6) . . . .
C13 C18 C17 C16 0.1(6) . . . .
C18 C17 C16 C15 -0.2(6) . . . .
C20 C19 C24 C23 0.7(7) . . . .
P1 C19 C24 C23 -174.1(4) . . . .
C1 N1 C5 C4 -1.3(5) . . . .
RU01 N1 C5 C4 178.3(2) . . . .
C1 N1 C5 C49 177.7(3) . . . .
RU01 N1 C5 C49 -2.6(4) . . . .
C3 C4 C5 N1 0.9(5) . . . .
C3 C4 C5 C49 -178.1(3) . . . .
O1 C49 C5 N1 -179.8(3) . . . .
N2 C49 C5 N1 -0.9(4) . . . .
O1 C49 C5 C4 -0.8(5) . . . .
N2 C49 C5 C4 178.2(3) . . . .
C47 C46 C45 C44 0.5(7) . . . .
C43 C44 C45 C46 -0.5(6) . . . .
C45 C46 C47 C48 -0.5(8) . . . .
C43 C48 C47 C46 0.6(7) . . . .
C31 C36 C35 C34 0.0(6) . . . .
C26 C25 C30 C29 -2.7(6) . . . .
P1 C25 C30 C29 172.3(3) . . . .
C30 C25 C26 C27 3.3(6) . . . .
P1 C25 C26 C27 -171.9(3) . . . .
C5 N1 C1 C2 0.8(5) . . . .
RU01 N1 C1 C2 -178.8(3) . . . .
C3 C2 C1 N1 0.2(6) . . . .
C13 C14 C15 C16 0.0(6) . . . .
C17 C16 C15 C14 0.2(6) . . . .
C5 C4 C3 C2 0.2(6) . . . .
C1 C2 C3 C4 -0.6(6) . . . .
C12 C11 C10 C9 1.8(6) . . . .
C7 C8 C9 C10 -1.3(6) . . . .
C11 C10 C9 C8 0.3(6) . . . .
C19 C24 C23 C22 -1.5(9) . . . .
C25 C26 C27 C28 -1.8(7) . . . .
C36 C35 C34 C33 0.3(7) . . . .
C32 C33 C34 C35 -0.8(7) . . . .
C40 C41 C42 C37 -1.1(7) . . . .
C38 C37 C42 C41 3.8(6) . . . .
P2 C37 C42 C41 -171.1(3) . . . .
C24 C23 C22 C21 1.1(9) . . . .
C20 C21 C22 C23 0.1(8) . . . .
C26 C27 C28 C29 -0.3(8) . . . .
C27 C28 C29 C30 0.9(8) . . . .
C25 C30 C29 C28 0.6(7) . . . .
