#------------------------------------------------------------------------------
#$Date: 2022-08-23 01:50:50 +0300 (Tue, 23 Aug 2022) $
#$Revision: 277348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711041.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_7711041
loop_
_publ_author_name
'Francis, Samuel'
'Rice, Craig'
'Scattergood, Paul A.'
'Elliott, Paul'
_publ_section_title
;
 Synthesis and characterisation of group 8
 tris(1-benzyl-1,2,3-triazol-4-yl)-p-anisoylmethane complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02503E
_journal_year                    2022
_chemical_formula_sum            'C51 H45 F12 N9 O3 P2 Ru'
_chemical_formula_weight         1222.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-07 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.1740(10)
_cell_angle_beta                 93.8060(10)
_cell_angle_gamma                98.6270(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4134(4)
_cell_length_b                   11.7793(4)
_cell_length_c                   21.3297(7)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.65
_cell_volume                     2719.49(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84050
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.290
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         20754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+1.6912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17315
_reflns_number_total             20754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02503e2.cif
_cod_data_source_block           mo_PIPE_SC1_0m_a
_cod_database_code               7711041
_shelx_shelxl_version_number     2018/3
_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   0.913
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.36347(2) 0.32992(2) 0.18762(2) 0.01764(3) Uani 1 1 d . . . . .
F1 F 0.18795(13) 0.68167(16) 0.04231(8) 0.0604(4) Uani 1 1 d . . . . .
F2 F 0.34449(16) 0.69540(18) 0.11304(11) 0.0801(6) Uani 1 1 d . . . . .
F3 F 0.3717(2) 0.69679(19) 0.00989(12) 0.0943(7) Uani 1 1 d . . . . .
F4 F 0.43138(18) 0.8630(2) 0.09308(13) 0.0961(8) Uani 1 1 d . . . . .
F5 F 0.2765(2) 0.85308(19) 0.02150(10) 0.0793(6) Uani 1 1 d . . . . .
F6 F 0.24641(19) 0.84930(17) 0.12356(9) 0.0752(5) Uani 1 1 d . . . . .
F7 F 0.17400(15) 0.68973(15) 0.43404(6) 0.0560(4) Uani 1 1 d . . . . .
F8 F 0.3091(2) 0.7734(5) 0.52557(15) 0.0647(16) Uani 0.583(9) 1 d . . P A 1
F9 F 0.1675(6) 0.8669(4) 0.4999(3) 0.0855(17) Uani 0.583(9) 1 d . . P A 1
F12 F 0.16033(13) 0.78195(16) 0.58717(7) 0.0630(5) Uani 1 1 d . . . . .
F11 F 0.0291(3) 0.7072(7) 0.4958(2) 0.081(2) Uani 0.583(9) 1 d . . P A 1
F10 F 0.1734(6) 0.6158(3) 0.52126(17) 0.079(2) Uani 0.583(9) 1 d . . P A 1
N1 N 0.29319(11) 0.38688(12) 0.27613(6) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.47143(11) 0.49425(12) 0.22141(6) 0.0180(2) Uani 1 1 d . . . . .
N5 N 0.50366(12) 0.56393(12) 0.18389(6) 0.0205(2) Uani 1 1 d . . . . .
N6 N 0.57146(12) 0.66100(12) 0.22362(6) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.17940(11) 0.36044(12) 0.28330(6) 0.0197(2) Uani 1 1 d . . . . .
N3 N 0.16989(11) 0.40908(12) 0.34587(6) 0.0192(2) Uani 1 1 d . . . . .
N7 N 0.48398(11) 0.28606(11) 0.25181(6) 0.0188(2) Uani 1 1 d . . . . .
N9 N 0.57592(12) 0.18248(12) 0.29840(7) 0.0218(2) Uani 1 1 d . . . . .
N8 N 0.51384(12) 0.17934(12) 0.24285(7) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.21113(16) 0.10043(17) 0.66708(9) 0.0510(4) Uani 1 1 d . . . . .
O1 O 0.76769(11) 0.76546(11) 0.57204(6) 0.0249(2) Uani 1 1 d . . . . .
P1 P 0.30920(5) 0.77167(5) 0.06570(3) 0.03957(12) Uani 1 1 d . . . . .
P2 P 0.16542(4) 0.73768(4) 0.51067(2) 0.02576(9) Uani 1 1 d . . . . .
C1 C 0.1270(2) 0.5162(2) 0.17144(12) 0.0452(5) Uani 1 1 d . . . . .
H1A H 0.188901 0.534058 0.208419 0.068 Uiso 1 1 calc R U . . .
H1B H 0.057127 0.550340 0.186300 0.068 Uiso 1 1 calc R U . . .
H1C H 0.157746 0.551066 0.137535 0.068 Uiso 1 1 calc R U . . .
C2 C 0.09160(16) 0.3818(2) 0.14365(9) 0.0353(4) Uani 1 1 d . . . . .
H2 H 0.053404 0.349817 0.177829 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0003(2) 0.3485(3) 0.08311(12) 0.0628(9) Uani 1 1 d . . . . .
H3A H 0.033682 0.382790 0.049589 0.094 Uiso 1 1 calc R U . . .
H3B H -0.072346 0.380097 0.094938 0.094 Uiso 1 1 calc R U . . .
H3C H -0.018940 0.261397 0.066025 0.094 Uiso 1 1 calc R U . . .
C4 C 0.19661(15) 0.31916(18) 0.12630(8) 0.0277(3) Uani 1 1 d . . . . .
C5 C 0.20147(16) 0.20592(18) 0.13862(8) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.142792 0.176711 0.166133 0.036 Uiso 1 1 calc R U . . .
C6 C 0.29875(17) 0.14728(17) 0.12482(8) 0.0303(4) Uani 1 1 d . . . . .
H6 H 0.307020 0.078001 0.142640 0.036 Uiso 1 1 calc R U . . .
C7 C 0.39770(17) 0.19955(17) 0.09747(8) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.39315(16) 0.31027(17) 0.08496(8) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.467459 0.355816 0.074960 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29375(15) 0.36964(18) 0.09922(8) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.300818 0.454945 0.098535 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5040(2) 0.1395(2) 0.08508(10) 0.0403(5) Uani 1 1 d . . . . .
H10A H 0.489322 0.080791 0.042073 0.060 Uiso 1 1 calc R U . . .
H10B H 0.517957 0.098965 0.118883 0.060 Uiso 1 1 calc R U . . .
H10C H 0.574265 0.199371 0.086195 0.060 Uiso 1 1 calc R U . . .
C11 C 0.49222(12) 0.48038(12) 0.33578(7) 0.0153(2) Uani 1 1 d . . . . .
C12 C 0.35689(12) 0.45123(13) 0.33446(7) 0.0161(2) Uani 1 1 d . . . . .
C13 C 0.27600(13) 0.46478(14) 0.37990(7) 0.0181(2) Uani 1 1 d . . . . .
H13 H 0.291566 0.504618 0.425268 0.022 Uiso 1 1 calc R U . . .
C14 C 0.05103(13) 0.39356(17) 0.36969(8) 0.0247(3) Uani 1 1 d . . . . .
H14A H 0.052729 0.451514 0.412896 0.030 Uiso 1 1 calc R U . . .
H14B H 0.030958 0.312065 0.374930 0.030 Uiso 1 1 calc R U . . .
C15 C -0.04274(13) 0.41273(17) 0.32196(8) 0.0244(3) Uani 1 1 d . . . . .
C16 C -0.11567(16) 0.3162(2) 0.27807(10) 0.0344(4) Uani 1 1 d . . . . .
H16 H -0.109767 0.237236 0.279306 0.041 Uiso 1 1 calc R U . . .
C17 C -0.19790(18) 0.3350(2) 0.23199(11) 0.0441(5) Uani 1 1 d . . . . .
H17 H -0.247557 0.268595 0.201839 0.053 Uiso 1 1 calc R U . . .
C18 C -0.20753(18) 0.4489(3) 0.22994(11) 0.0439(5) Uani 1 1 d . . . . .
H18 H -0.263067 0.461199 0.198223 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1362(2) 0.5451(2) 0.27414(12) 0.0430(5) Uani 1 1 d . . . . .
H19 H -0.143256 0.623941 0.273058 0.052 Uiso 1 1 calc R U . . .
C20 C -0.05411(17) 0.52778(19) 0.32025(10) 0.0335(4) Uani 1 1 d . . . . .
H20 H -0.005594 0.594663 0.350686 0.040 Uiso 1 1 calc R U . . .
C21 C 0.51799(12) 0.54601(13) 0.28430(7) 0.0162(2) Uani 1 1 d . . . . .
C22 C 0.58330(13) 0.65504(13) 0.28622(7) 0.0184(3) Uani 1 1 d . . . . .
H22 H 0.626991 0.713223 0.323189 0.022 Uiso 1 1 calc R U . . .
C23 C 0.62611(15) 0.75470(14) 0.19506(8) 0.0239(3) Uani 1 1 d . . . . .
H23A H 0.656866 0.828528 0.230511 0.029 Uiso 1 1 calc R U . . .
H23B H 0.564579 0.772745 0.165943 0.029 Uiso 1 1 calc R U . . .
C24 C 0.72672(16) 0.71704(15) 0.15666(9) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.84267(18) 0.7765(2) 0.17904(11) 0.0398(5) Uani 1 1 d . . . . .
H25 H 0.857948 0.839565 0.218414 0.048 Uiso 1 1 calc R U . . .
C26 C 0.9365(2) 0.7437(3) 0.14376(14) 0.0597(8) Uani 1 1 d . . . . .
H26 H 1.015512 0.784966 0.158943 0.072 Uiso 1 1 calc R U . . .
C27 C 0.9153(3) 0.6527(3) 0.08761(14) 0.0609(8) Uani 1 1 d . . . . .
H27 H 0.979841 0.630651 0.064017 0.073 Uiso 1 1 calc R U . . .
C28 C 0.8012(3) 0.5924(2) 0.06468(12) 0.0534(7) Uani 1 1 d . . . . .
H28 H 0.787358 0.528318 0.025780 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7056(2) 0.62582(18) 0.09883(10) 0.0373(4) Uani 1 1 d . . . . .
H29 H 0.626512 0.586076 0.082439 0.045 Uiso 1 1 calc R U . . .
C30 C 0.52731(12) 0.35706(13) 0.31289(7) 0.0164(2) Uani 1 1 d . . . . .
C31 C 0.58632(13) 0.28959(13) 0.34328(8) 0.0193(3) Uani 1 1 d . . . . .
H31 H 0.625897 0.312936 0.386446 0.023 Uiso 1 1 calc R U . . .
C32 C 0.61737(15) 0.07329(14) 0.30527(10) 0.0271(3) Uani 1 1 d . . . . .
H32A H 0.682844 0.094877 0.341367 0.033 Uiso 1 1 calc R U . . .
H32B H 0.649152 0.034473 0.264504 0.033 Uiso 1 1 calc R U . . .
C33 C 0.51767(15) -0.01333(14) 0.31911(8) 0.0240(3) Uani 1 1 d . . . . .
C34 C 0.5163(2) -0.03233(18) 0.38062(10) 0.0363(4) Uani 1 1 d . . . . .
H34 H 0.578422 0.009095 0.414307 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4233(3) -0.1125(2) 0.39290(13) 0.0503(6) Uani 1 1 d . . . . .
H35 H 0.421424 -0.124623 0.435158 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3343(2) -0.1739(2) 0.34375(15) 0.0529(7) Uani 1 1 d . . . . .
H36 H 0.271691 -0.228967 0.352097 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3356(2) -0.1560(2) 0.28284(13) 0.0453(5) Uani 1 1 d . . . . .
H37 H 0.273744 -0.198458 0.249209 0.054 Uiso 1 1 calc R U . . .
C38 C 0.42688(17) -0.07607(16) 0.27016(9) 0.0307(4) Uani 1 1 d . . . . .
H38 H 0.427402 -0.064124 0.227816 0.037 Uiso 1 1 calc R U . . .
C39 C 0.56021(12) 0.55528(13) 0.40117(7) 0.0161(2) Uani 1 1 d . . . . .
C40 C 0.51109(13) 0.63898(14) 0.44545(7) 0.0200(3) Uani 1 1 d . . . . .
H40 H 0.430786 0.647297 0.436072 0.024 Uiso 1 1 calc R U . . .
C41 C 0.57675(14) 0.71125(14) 0.50342(8) 0.0216(3) Uani 1 1 d . . . . .
H41 H 0.540977 0.767032 0.533392 0.026 Uiso 1 1 calc R U . . .
C42 C 0.69482(13) 0.70089(14) 0.51689(7) 0.0194(3) Uani 1 1 d . . . . .
C43 C 0.74692(13) 0.62076(14) 0.47190(8) 0.0211(3) Uani 1 1 d . . . . .
H43 H 0.828169 0.614779 0.480532 0.025 Uiso 1 1 calc R U . . .
C44 C 0.68087(13) 0.54981(14) 0.41469(7) 0.0191(3) Uani 1 1 d . . . . .
H44 H 0.717836 0.496438 0.383996 0.023 Uiso 1 1 calc R U . . .
C45 C 0.71728(17) 0.84361(17) 0.62150(9) 0.0314(4) Uani 1 1 d . . . . .
H45A H 0.692516 0.907264 0.604739 0.047 Uiso 1 1 calc R U . . .
H45B H 0.776757 0.878812 0.659647 0.047 Uiso 1 1 calc R U . . .
H45C H 0.647826 0.798606 0.634202 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1263(2) 0.08191(19) 0.62680(13) 0.0429(5) Uani 1 1 d . . . . .
C47 C 0.0058(3) 0.0220(4) 0.6338(2) 0.1036(17) Uani 1 1 d . . . . .
F8' F 0.0835(8) 0.6080(4) 0.5063(3) 0.078(3) Uani 0.417(9) 1 d . . P A 2
F11' F 0.2780(6) 0.6767(8) 0.51617(19) 0.076(3) Uani 0.417(9) 1 d . . P A 2
F10' F 0.2437(8) 0.8529(6) 0.5157(3) 0.090(4) Uani 0.417(9) 1 d . . P A 2
F9' F 0.0475(7) 0.7844(9) 0.5056(4) 0.105(3) Uani 0.417(9) 1 d . . P A 2
O1A O 0.7263(3) 1.0179(3) 0.16951(16) 0.0455(10) Uani 0.474(5) 1 d . . P B 1
C3A C 0.9085(9) 1.0525(13) 0.1265(6) 0.085(4) Uani 0.474(5) 1 d . . P B 1
C2A C 0.7770(5) 0.9974(4) 0.1209(2) 0.0342(10) Uani 0.474(5) 1 d . . P B 1
C1A C 0.7192(6) 0.9153(5) 0.0573(3) 0.0455(13) Uani 0.474(5) 1 d . . P B 1
C1B C 0.8752(6) 1.0038(5) 0.1025(3) 0.0522(14) Uani 0.526(5) 1 d . . P B 2
O1B O 0.9254(6) 1.0616(6) 0.1555(3) 0.0681(17) Uani 0.526(5) 1 d . . P B 2
C2B C 0.9417(7) 0.9585(7) 0.0450(4) 0.087(2) Uani 0.526(5) 1 d . . P B 2
C3B C 0.7394(6) 0.9700(8) 0.0857(4) 0.069(2) Uani 0.526(5) 1 d . . P B 2
C48 C 0.1436(4) 0.1175(4) 0.5643(2) 0.0912(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'
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
_geom_angle_publ_flag
N4 Ru1 N1 82.22(5) . . ?
N4 Ru1 N7 81.92(5) . . ?
N1 Ru1 N7 78.77(5) . . ?
N4 Ru1 C5 155.09(7) . . ?
N1 Ru1 C5 94.75(6) . . ?
N7 Ru1 C5 121.92(6) . . ?
N4 Ru1 C9 92.93(6) . . ?
N1 Ru1 C9 121.31(6) . . ?
N7 Ru1 C9 158.59(6) . . ?
C5 Ru1 C9 67.44(7) . . ?
N4 Ru1 C8 94.43(6) . . ?
N1 Ru1 C8 159.17(6) . . ?
N7 Ru1 C8 121.29(6) . . ?
C5 Ru1 C8 79.62(7) . . ?
C9 Ru1 C8 38.05(7) . . ?
N4 Ru1 C6 158.09(6) . . ?
N1 Ru1 C6 119.22(6) . . ?
N7 Ru1 C6 97.14(6) . . ?
C5 Ru1 C6 37.24(7) . . ?
C9 Ru1 C6 79.95(7) . . ?
C8 Ru1 C6 67.21(7) . . ?
N4 Ru1 C4 117.24(6) . . ?
N1 Ru1 C4 94.85(5) . . ?
N7 Ru1 C4 159.09(6) . . ?
C5 Ru1 C4 38.11(7) . . ?
C9 Ru1 C4 37.40(6) . . ?
C8 Ru1 C4 68.31(6) . . ?
C6 Ru1 C4 68.40(8) . . ?
N4 Ru1 C7 120.30(6) . . ?
N1 Ru1 C7 156.41(6) . . ?
N7 Ru1 C7 96.48(6) . . ?
C5 Ru1 C7 67.93(7) . . ?
C9 Ru1 C7 68.14(7) . . ?
C8 Ru1 C7 37.09(7) . . ?
C6 Ru1 C7 37.86(7) . . ?
C4 Ru1 C7 81.37(7) . . ?
N2 N1 C12 110.70(12) . . ?
N2 N1 Ru1 123.36(10) . . ?
C12 N1 Ru1 125.89(9) . . ?
N5 N4 C21 111.04(12) . . ?
N5 N4 Ru1 123.72(10) . . ?
C21 N4 Ru1 125.23(10) . . ?
N4 N5 N6 105.37(12) . . ?
N5 N6 C22 112.22(12) . . ?
N5 N6 C23 118.26(13) . . ?
C22 N6 C23 129.46(14) . . ?
N1 N2 N3 105.77(12) . . ?
N2 N3 C13 112.33(12) . . ?
N2 N3 C14 118.75(12) . . ?
C13 N3 C14 128.88(13) . . ?
N8 N7 C30 110.60(13) . . ?
N8 N7 Ru1 124.25(10) . . ?
C30 N7 Ru1 124.39(10) . . ?
N8 N9 C31 112.07(13) . . ?
N8 N9 C32 118.98(13) . . ?
C31 N9 C32 128.85(14) . . ?
N7 N8 N9 105.67(12) . . ?
C42 O1 C45 117.82(13) . . ?
F3 P1 F1 91.38(11) . . ?
F3 P1 F5 91.06(13) . . ?
F1 P1 F5 92.90(11) . . ?
F3 P1 F2 90.82(13) . . ?
F1 P1 F2 89.13(10) . . ?
F5 P1 F2 177.20(13) . . ?
F3 P1 F4 90.62(14) . . ?
F1 P1 F4 177.18(12) . . ?
F5 P1 F4 89.05(12) . . ?
F2 P1 F4 88.85(11) . . ?
F3 P1 F6 179.33(14) . . ?
F1 P1 F6 89.24(10) . . ?
F5 P1 F6 89.18(11) . . ?
F2 P1 F6 88.93(12) . . ?
F4 P1 F6 88.75(13) . . ?
F10 P2 F11 92.5(3) . . ?
F10' P2 F9' 95.8(5) . . ?
F10' P2 F11' 90.4(4) . . ?
F9' P2 F11' 173.8(5) . . ?
F10' P2 F12 88.0(2) . . ?
F10 P2 F12 86.01(15) . . ?
F11 P2 F12 93.14(19) . . ?
F9' P2 F12 84.7(3) . . ?
F11' P2 F12 94.88(16) . . ?
F10 P2 F9 175.8(3) . . ?
F11 P2 F9 91.7(3) . . ?
F12 P2 F9 94.4(2) . . ?
F10' P2 F7 92.5(2) . . ?
F10 P2 F7 92.18(15) . . ?
F11 P2 F7 88.2(2) . . ?
F9' P2 F7 97.4(3) . . ?
F11' P2 F7 82.98(16) . . ?
F12 P2 F7 177.78(10) . . ?
F9 P2 F7 87.3(2) . . ?
F10 P2 F8 89.2(3) . . ?
F11 P2 F8 178.2(3) . . ?
F12 P2 F8 87.35(12) . . ?
F9 P2 F8 86.6(3) . . ?
F7 P2 F8 91.35(13) . . ?
F10' P2 F8' 177.6(5) . . ?
F9' P2 F8' 86.5(4) . . ?
F11' P2 F8' 87.3(4) . . ?
F12 P2 F8' 91.47(18) . . ?
F7 P2 F8' 87.88(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 C1 113.36(17) . . ?
C4 C2 C3 108.52(18) . . ?
C1 C2 C3 111.8(2) . . ?
C4 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 117.31(17) . . ?
C9 C4 C2 122.23(18) . . ?
C5 C4 C2 120.44(16) . . ?
C9 C4 Ru1 70.57(9) . . ?
C5 C4 Ru1 70.21(10) . . ?
C2 C4 Ru1 128.91(12) . . ?
C6 C5 C4 121.85(16) . . ?
C6 C5 Ru1 72.03(10) . . ?
C4 C5 Ru1 71.68(9) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
Ru1 C5 H5 118.4 . . ?
C5 C6 C7 120.52(18) . . ?
C5 C6 Ru1 70.73(10) . . ?
C7 C6 Ru1 71.84(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
Ru1 C6 H6 119.1 . . ?
C8 C7 C6 117.89(17) . . ?
C8 C7 C10 121.39(18) . . ?
C6 C7 C10 120.68(19) . . ?
C8 C7 Ru1 70.38(10) . . ?
C6 C7 Ru1 70.30(10) . . ?
C10 C7 Ru1 128.84(14) . . ?
C7 C8 C9 121.29(16) . . ?
C7 C8 Ru1 72.52(10) . . ?
C9 C8 Ru1 70.64(9) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
Ru1 C8 H8 118.7 . . ?
C4 C9 C8 121.14(18) . . ?
C4 C9 Ru1 72.02(10) . . ?
C8 C9 Ru1 71.31(10) . . ?
C4 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
Ru1 C9 H9 118.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C11 C39 108.84(11) . . ?
C21 C11 C12 107.54(11) . . ?
C39 C11 C12 115.93(11) . . ?
C21 C11 C30 108.35(11) . . ?
C39 C11 C30 112.79(11) . . ?
C12 C11 C30 103.01(11) . . ?
N1 C12 C13 106.28(12) . . ?
N1 C12 C11 117.31(12) . . ?
C13 C12 C11 136.17(13) . . ?
N3 C13 C12 104.90(13) . . ?
N3 C13 H13 127.6 . . ?
C12 C13 H13 127.6 . . ?
N3 C14 C15 110.27(12) . . ?
N3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 119.23(17) . . ?
C16 C15 C14 120.54(17) . . ?
C20 C15 C14 120.19(16) . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.63(19) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N4 C21 C22 106.81(13) . . ?
N4 C21 C11 119.64(12) . . ?
C22 C21 C11 133.55(13) . . ?
N6 C22 C21 104.55(13) . . ?
N6 C22 H22 127.7 . . ?
C21 C22 H22 127.7 . . ?
N6 C23 C24 111.73(13) . . ?
N6 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N6 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C29 C24 C25 119.35(18) . . ?
C29 C24 C23 121.32(17) . . ?
C25 C24 C23 119.32(17) . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.9(2) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N7 C30 C31 106.69(13) . . ?
N7 C30 C11 119.01(12) . . ?
C31 C30 C11 133.86(13) . . ?
N9 C31 C30 104.96(13) . . ?
N9 C31 H31 127.5 . . ?
C30 C31 H31 127.5 . . ?
N9 C32 C33 111.37(14) . . ?
N9 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N9 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C38 119.24(18) . . ?
C34 C33 C32 120.41(17) . . ?
C38 C33 C32 120.35(16) . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 117.75(13) . . ?
C40 C39 C11 122.42(13) . . ?
C44 C39 C11 119.47(12) . . ?
C39 C40 C41 121.65(14) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 119.44(14) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
O1 C42 C41 124.94(14) . . ?
O1 C42 C43 115.36(13) . . ?
C41 C42 C43 119.70(14) . . ?
C44 C43 C42 120.23(14) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 121.12(14) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 C47 123.6(3) . . ?
O2 C46 C48 118.6(3) . . ?
C47 C46 C48 117.7(3) . . ?
O1A C2A C1A 123.0(5) . . ?
O1A C2A C3A 118.2(6) . . ?
C1A C2A C3A 118.8(6) . . ?
O1B C1B C2B 122.5(7) . . ?
O1B C1B C3B 124.8(7) . . ?
C2B C1B C3B 112.7(6) . . ?
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 N4 2.0544(13) . ?
Ru1 N1 2.0874(12) . ?
Ru1 N7 2.0897(13) . ?
Ru1 C5 2.1859(16) . ?
Ru1 C9 2.1865(17) . ?
Ru1 C8 2.1954(16) . ?
Ru1 C6 2.2026(17) . ?
Ru1 C4 2.2053(16) . ?
Ru1 C7 2.2231(17) . ?
F1 P1 1.5745(15) . ?
F2 P1 1.5869(17) . ?
F3 P1 1.567(2) . ?
F4 P1 1.5989(18) . ?
F5 P1 1.5752(17) . ?
F6 P1 1.6112(19) . ?
F7 P2 1.5983(14) . ?
F8 P2 1.619(3) . ?
F9 P2 1.595(3) . ?
F12 P2 1.5857(14) . ?
F11 P2 1.536(3) . ?
F10 P2 1.525(3) . ?
N1 N2 1.3180(16) . ?
N1 C12 1.3682(18) . ?
N4 N5 1.3197(18) . ?
N4 C21 1.3542(18) . ?
N5 N6 1.3283(19) . ?
N6 C22 1.3544(19) . ?
N6 C23 1.475(2) . ?
N2 N3 1.3262(17) . ?
N3 C13 1.3490(19) . ?
N3 C14 1.4824(19) . ?
N7 N8 1.3207(18) . ?
N7 C30 1.3643(19) . ?
N9 N8 1.329(2) . ?
N9 C31 1.353(2) . ?
N9 C32 1.474(2) . ?
O2 C46 1.204(3) . ?
O1 C42 1.3660(18) . ?
O1 C45 1.422(2) . ?
P2 F10' 1.483(4) . ?
P2 F9' 1.536(5) . ?
P2 F11' 1.575(4) . ?
P2 F8' 1.643(4) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.516(3) . ?
C2 C3 1.530(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.408(2) . ?
C4 C5 1.434(3) . ?
C5 C6 1.401(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.436(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.406(3) . ?
C7 C10 1.498(3) . ?
C8 C9 1.429(3) . ?
C8 H8 1.0000 . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C21 1.519(2) . ?
C11 C39 1.5274(19) . ?
C11 C12 1.5278(19) . ?
C11 C30 1.529(2) . ?
C12 C13 1.3782(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(3) . ?
C15 C20 1.390(3) . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.374(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.508(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.387(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.370(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.509(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.388(3) . ?
C33 C38 1.390(3) . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.388(2) . ?
C39 C44 1.403(2) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(2) . ?
C43 C44 1.382(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.485(4) . ?
C46 C48 1.514(4) . ?
O1A C2A 1.207(5) . ?
C3A C2A 1.527(10) . ?
C2A C1A 1.489(7) . ?
C1B O1B 1.209(8) . ?
C1B C2B 1.506(9) . ?
C1B C3B 1.535(9) . ?
