#------------------------------------------------------------------------------
#$Date: 2024-03-29 05:15:45 +0200 (Fri, 29 Mar 2024) $
#$Revision: 290712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1571312
loop_
_publ_author_name
'Althubyani, Layla M.'
'MacLean, Brian J.'
'Robertson, Katherine N.'
'Aquino, Manuel A.S.'
_publ_section_title
;
Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II)
bis(hexafluoridophosphate) diethyl ether trisolvate
;
_journal_coeditor_code BT4148
_journal_issue 3
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624002694
_journal_volume 9
_journal_year 2024
_chemical_absolute_configuration ad
_chemical_formula_iupac '[Ru (C19 H13 N5)2] (P F6)2, 3C4 H10 O'
_chemical_formula_moiety 'C38 H26 N10 Ru 2+, 2(F6 P -), 3(C4 H10 O)'
_chemical_formula_sum 'C50 H56 F12 N10 O3 P2 Ru'
_chemical_formula_weight 1236.05
_chemical_name_systematic
;
Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II)
bis(hexafluoridophosphate) diethyl ether trisolvate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 26.718(4)
_cell_length_b 9.8834(13)
_cell_length_c 20.648(3)
_cell_measurement_reflns_used 9996
_cell_measurement_temperature 125(2)
_cell_measurement_theta_max 28.30
_cell_measurement_theta_min 2.20
_cell_volume 5452.4(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0577
_diffrn_reflns_av_unetI/netI 0.0461
_diffrn_reflns_limit_h_max 33
_diffrn_reflns_limit_h_min -33
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 54516
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.369
_diffrn_reflns_theta_min 2.061
_exptl_absorpt_coefficient_mu 0.439
_exptl_absorpt_correction_T_max 0.0493
_exptl_absorpt_correction_T_min 0.0265
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'dark brown'
_exptl_crystal_density_diffrn 1.506
_exptl_crystal_description 'rectangular prism'
_exptl_crystal_F_000 2528
_exptl_crystal_size_max 0.260
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.120
_refine_diff_density_max 2.077
_refine_diff_density_min -1.443
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.45(12)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.184
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 716
_refine_ls_number_reflns 11121
_refine_ls_number_restraints 1049
_refine_ls_restrained_S_all 1.154
_refine_ls_R_factor_all 0.1046
_refine_ls_R_factor_gt 0.0920
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+59.8553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1934
_refine_ls_wR_factor_ref 0.1987
_reflns_number_gt 9404
_reflns_number_total 11121
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bt4148.cif
_cod_data_source_block I
_cod_original_cell_volume 5452.4(12)
_cod_database_code 1571312
_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 0.894
_shelx_estimated_absorpt_t_max 0.949
_shelx_hkl_file
;
0 -1 0 0.81641 0.13771 0
0 -1 0 0.52132 0.12787 0
0 -2 0 676.003 19.187 0
0 -2 0 662.12 19.1481 0
0 2 0 628.069 19.9933 0
0 2 0 611.603 18.9538 0
0 3 0 9.52727 0.51191 0
0 -3 0 9.10068 0.51191 0
0 -3 0 8.64564 0.50243 0
0 3 0 9.06276 0.58775 0
0 4 0 17.8134 0.90577 0
0 -4 0 17.4292 0.77768 0
0 -4 0 17.2553 0.76853 0
0 4 0 17.2004 0.76853 0
0 5 0 3.9849 0.61306 0
0 5 0 4.01993 0.51672 0
0 -5 0 5.2986 0.50797 0
0 -5 0 5.99048 0.50797 0
0 6 0 21.534 0.9493 0
0 -6 0 18.9193 0.9493 0
0 6 0 20.4015 1.10751 0
0 -6 0 19.9852 0.94097 0
0 7 0 4.24549 0.52773 0
0 -7 0 3.8044 0.51198 0
0 -7 0 3.09551 0.49623 0
0 7 0 5.15131 0.68527 0
0 8 0 7.09905 0.75664 0
0 8 0 7.46995 0.60828 0
0 -8 0 7.24741 0.62311 0
0 -8 0 5.91958 0.63053 0
0 -9 0 12.1591 0.82919 0
0 9 0 15.0438 1.00339 0
0 10 0 15.4283 1.03901 0
0 -10 0 14.435 0.88871 0
0 -11 0 2.78008 0.53887 0
0 11 0 2.08812 0.60623 0
0 12 0 1.8254 0.59699 0
0 1 -1 0.33413 0.18672 0
0 1 -1 0.1081 0.16706 0
0 -1 -1 0.73705 0.15724 0
0 1 1 0.31447 0.18672 0
0 2 1 0.15529 0.33969 0
0 2 -1 1.15494 0.32998 0
0 2 -1 0.00971 0.33969 0
0 -3 -1 2.89741 0.4545 0
0 -3 -1 4.58283 0.46396 0
0 4 -1-0.25588 0.36555 0
0 -4 -1 0.17364 0.2833 0
0 4 -1 -0.8956 0.30158 0
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0 4 1-1.05096 0.36555 0
0 5 -1 0.38494 0.40243 0
0 -5 1 0.73488 0.29745 0
0 5 1 0.22746 0.38494 0
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0 -5 -1 0.78737 0.3062 0
0 -5 1 0.81361 0.33244 0
0 6 -1 3.63526 0.51576 0
0 -6 1 1.48073 0.41593 0
0 -6 -1 0.52408 0.39098 0
0 6 -1 1.21453 0.45753 0
0 -6 1 1.10638 0.34939 0
0 6 1 1.28108 0.4908 0
0 -6 -1 1.03152 0.36602 0
0 7 -1-0.02361 0.4328 0
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0 -7 -1-0.33837 0.34624 0
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0 -7 1-0.29116 0.31477 0
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0 -7 1-0.35411 0.34624 0
0 -8 1-0.10376 0.34834 0
0 8 -1-0.50398 0.36316 0
0 8 1-0.66703 0.4521 0
0 8 1 0.27422 0.34834 0
0 -8 -1-0.15564 0.35575 0
0 8 -1-0.49657 0.42246 0
0 -8 1 -0.9042 0.36316 0
0 -8 -1-0.56327 0.3854 0
0 -9 1 0.18798 0.40382 0
0 9 1 0.40382 0.51521 0
0 9 -1 0.61269 0.52218 0
0 9 -1 1.0165 0.41774 0
0 -9 -1 0.67535 0.44559 0
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0 -9 -1-0.29242 0.38293 0
0 10 -1-0.24813 0.47014 0
0 -10 1 0.50279 0.45708 0
0 10 1-0.09795 0.51585 0
0 -10 -1-0.03918 0.41791 0
0 -11 1 0.00 0.43448 0
0 11 1 0.23254 0.49567 0
0 -11 -1-0.01836 0.45284 0
0 11 -1-0.64254 0.45284 0
0 12 1 0.12621 0.52778 0
0 1 -2 100.617 3.17521 0
0 1 2 105.585 3.20461 0
0 -1 2 106.409 3.18501 0
0 -1 -2 105.203 3.18501 0
0 -1 2 104.39 3.18501 0
0 1 2 107.408 3.36141 0
0 -2 2 538.608 15.6661 0
0 -2 2 537.011 15.6758 0
0 2 -2 512.81 16.3047 0
0 2 2 502.853 16.3821 0
0 2 -2 520.474 15.55 0
0 2 2 538.695 15.7145 0
0 -2 -2 529.599 15.6661 0
0 -3 -2 361.339 10.9165 0
0 3 -2 343.818 11.3977 0
0 -3 2 376.926 10.9354 0
0 3 -2 358.169 10.8599 0
0 -3 -2 376.436 10.9826 0
0 -3 2 364.519 10.9259 0
0 3 2 376.653 11.4921 0
0 3 2 350.291 10.7561 0
0 -4 2 74.1908 2.36798 0
0 -4 2 74.8921 2.3862 0
0 4 -2 68.5714 2.51371 0
0 -4 -2 72.6334 2.37709 0
0 -4 -2 73.025 2.39531 0
0 4 2 67.2325 2.57746 0
0 4 2 70.1561 2.28602 0
0 4 -2 74.7554 2.41352 0
0 5 -2 53.5682 1.83996 0
0 -5 2 52.3823 1.83124 0
0 -5 -2 51.0917 1.82252 0
0 5 2 51.5713 1.74404 0
0 5 2 51.4492 2.02309 0
0 -5 2 53.6031 1.82252 0
0 5 -2 48.0047 1.94461 0
0 -5 -2 52.2079 1.84868 0
0 -6 2 58.6759 2.10653 0
0 6 2 62.9884 2.36362 0
0 -6 -2 59.1154 2.1397 0
0 6 -2 61.7942 2.1397 0
0 -6 -2 58.8915 2.13141 0
0 6 2 60.7492 2.03189 0
0 6 -2 61.9269 2.28069 0
0 -6 2 61.5205 2.1397 0
0 7 2 4.88083 0.5179 0
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0 -7 -2 4.99069 0.58068 0
0 -7 2 4.93576 0.55714 0
0 7 -2 6.05788 0.69054 0
0 7 2 5.45366 0.72977 0
0 -7 2 5.93233 0.54929 0
0 -7 -2 5.88525 0.55714 0
0 -8 -2 12.3446 0.79833 0
0 8 2 13.5642 0.95356 0
0 8 -2 12.7955 0.79833 0
0 8 -2 13.1281 0.90182 0
0 -8 2 12.899 0.76876 0
0 -8 2 12.1893 0.79094 0
0 -8 -2 12.0711 0.78355 0
0 -9 -2 6.96643 0.66678 0
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0 -9 2 7.26509 0.65289 0
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0 -10 2 14.9915 0.89259 0
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0 -11 2 1.80159 0.50078 0
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0 13 2 1.85193 0.61731 0
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0 2 3 0.42355 0.24065 0
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0 -2 3 2.02146 0.30803 0
0 2 -3-0.56793 0.2214 0
0 3 3 1.25691 0.40334 0
0 3 -3 1.18187 0.35644 0
0 -3 3 2.59824 0.38458 0
0 -3 3 1.13497 0.26264 0
0 3 -3 2.07296 0.43148 0
0 3 3 0.47838 0.30954 0
0 -4 3 2.20067 0.40753 0
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0 -5 -3-0.04337 0.37296 0
0 5 -3 0.71122 0.43367 0
0 -5 -3 1.17959 0.38163 0
0 -5 3 3.19183 0.47704 0
0 5 3 2.80152 0.40765 0
0 -6 -3 0.87468 0.39608 0
0 -6 -3 0.24755 0.38783 0
0 -7 -3 0.47643 0.35147 0
0 7 3 0.81227 0.31241 0
0 7 3 0.0781 0.453 0
0 -7 3 0.73417 0.35928 0
0 -7 -3 0.68731 0.40614 0
0 -7 3 0.453 0.32803 0
0 7 -3 0.46862 0.46862 0
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0 -8 -3 0.11775 0.39006 0
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0 8 -3 0.04416 0.46366 0
0 8 -3 0.42686 0.42686 0
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0 -8 3-0.05152 0.39742 0
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0 -9 3-0.04843 0.40124 0
0 9 3 0.00 0.47042 0
0 -9 -3-0.67795 0.37357 0
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0 9 -3 0.14527 0.47042 0
0 10 -3 0.00 0.45438 0
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0 10 -3 0.05842 0.48035 0
0 -11 3-0.10956 0.41998 0
0 11 3-0.19477 0.49911 0
0 12 3 0.8277 0.548 0
0 13 3 0.5781 0.55134 0
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0 0 4 85.234 2.65596 0
0 0 4 83.7552 2.70461 0
0 0 4 83.6288 2.6365 0
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0 1 4 413.596 13.3099 0
0 -1 4 441.184 12.7771 0
0 -1 -4 417.79 12.7578 0
0 -1 4 427.148 12.7578 0
0 1 -4 431.953 12.6609 0
0 2 4 26.1647 1.08821 0
0 -2 -4 25.907 0.97366 0
0 2 -4 25.7638 0.91639 0
0 -2 4 25.7447 0.96411 0
0 2 4 26.8425 0.99275 0
0 -2 4 26.2411 0.94502 0
0 2 -4 25.8497 1.01184 0
0 -3 4 2.90275 0.34424 0
0 -3 4 3.27489 0.36284 0
0 -3 -4 3.25628 0.37215 0
0 3 -4 1.23739 0.39075 0
0 3 4 2.95857 0.39075 0
0 3 4 1.07923 0.40936 0
0 -4 -4 151.53 4.83414 0
0 -4 4 156.948 4.81617 0
0 -4 4 156.211 4.7982 0
0 4 -4 155.708 4.83414 0
0 4 4 151.35 5.13066 0
0 4 -4 154.612 4.99587 0
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0 5 -4 36.235 1.42908 0
0 -5 -4 37.8707 1.36021 0
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0 -5 -4 35.9164 1.41186 0
0 5 4 32.0338 1.20525 0
0 -5 4 34.5734 1.31717 0
0 -5 4 38.017 1.36021 0
0 6 -4 222.28 6.80927 0
0 -6 -4 212.259 6.80108 0
0 -6 4 213.218 6.80927 0
0 6 4 229.688 7.27633 0
0 6 -4 232.507 7.13703 0
0 -6 -4 217.561 6.85024 0
0 -6 4 213.16 6.79288 0
0 6 4 217.29 6.61261 0
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0 -7 -4 2.94856 0.52764 0
0 -7 4 3.80985 0.48108 0
0 7 -4 2.38213 0.55092 0
0 -7 -4 1.95536 0.48884 0
0 7 -4 3.69346 0.57419 0
0 7 4 3.53051 0.66731 0
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0 -8 4 51.8123 1.90922 0
0 8 4 52.6536 2.17988 0
0 -8 -4 49.4349 1.93848 0
0 -8 4 53.2241 1.9458 0
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0 -8 -4 50.876 1.95311 0
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0 10 4 23.216 1.29803 0
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0 -10 -4 21.1689 1.08492 0
0 11 4 2.92014 0.6846 0
0 -11 4 3.13824 0.52708 0
0 12 4 3.80242 0.67636 0
0 0 5 0.07713 0.16391 0
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0 0 5 0.31818 0.19284 0
0 0 -5 0.01928 0.17355 0
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0 -2 5 0.085 0.17944 0
0 3 5-0.33147 0.19336 0
0 3 -5-0.09207 0.18415 0
0 -3 5 0.38671 0.19336 0
0 -3 5 0.23019 0.21177 0
0 3 -5-0.31305 0.2486 0
0 3 5-0.32226 0.28543 0
0 -3 -5 0.09207 0.22098 0
0 -4 5 0.40032 0.27577 0
0 4 -5 0.05338 0.28467 0
0 -4 5 1.05862 0.31136 0
0 4 5 0.68499 0.32026 0
0 4 -5 0.69389 0.38253 0
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0 -5 -5 0.30699 0.40079 0
0 -5 5 0.99772 0.33257 0
0 -5 -5 2.49856 0.46901 0
0 5 -5 0.11939 0.40932 0
0 -5 5 2.81408 0.46901 0
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0 -6 -5 1.32378 0.42231 0
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0 -6 5 2.6232 0.48728 0
0 6 5 1.2182 0.55225 0
0 7 5 4.51672 0.70021 0
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0 8 -5 1.19767 0.49358 0
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0 -8 5 1.49527 0.39196 0
0 -8 -5 1.27751 0.46455 0
0 -8 5 1.18315 0.42826 0
0 -8 -5 0.1234 0.42826 0
0 8 -5 0.64601 0.47907 0
0 -9 -5 0.84705 0.44402 0
0 9 -5 0.5055 0.485 0
0 -9 5 0.62845 0.41669 0
0 9 5 0.51233 0.51916 0
0 -9 -5 0.93585 0.45085 0
0 10 5 0.02566 0.50684 0
0 -10 -5 0.39136 0.45551 0
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0 -10 -5 1.03934 0.46834 0
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0 0 6 3.87335 0.33309 0
0 0 -6 4.25403 0.35212 0
0 0 6 3.96852 0.35212 0
0 0 6 4.3492 0.39971 0
0 -1 -6 138.787 4.23207 0
0 1 6 141.031 4.40249 0
0 -1 6 135.739 4.36462 0
0 1 -6 139.374 4.35515 0
0 1 6 148.501 4.58238 0
0 -1 -6 143.294 4.38355 0
0 -1 6 139.015 4.36462 0
0 2 -6 84.0784 2.81567 0
0 -2 6 87.323 2.79702 0
0 -2 -6 89.3182 2.80634 0
0 -2 6 88.2553 2.7877 0
0 2 6 87.295 2.97417 0
0 2 6 87.323 2.84364 0
0 -3 6 0.48191 0.22732 0
0 -3 6 0.30915 0.26369 0
0 3 6 0.09093 0.28187 0
0 3 6 -0.3728 0.31824 0
0 3 -6-0.30006 0.30915 0
0 -3 -6 0.52738 0.29097 0
0 4 -6 65.70 2.24127 0
0 4 -6 65.9636 2.18853 0
0 4 6 64.0476 2.39948 0
0 4 6 63.1335 2.2149 0
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34 0 0 2.20601 0.74087 0
-34 1 0 1.08087 0.57352 0
-34 -1 0 0.43014 0.56801 0
34 1 0 1.4669 0.68933 0
34 -1 0 0.44117 0.61213 0
34 -2 0 1.38458 0.61294 0
-34 -2 0 0.17513 0.55821 0
34 -3 0 0.7458 0.58907 0
34 0 -1 1.23221 0.63544 0
-34 0 -1 1.50296 0.58571 0
-34 0 1 0.62439 0.61334 0
34 0 1 0.74043 0.65755 0
34 1 -1 2.07781 0.73853 0
-34 -1 -1 0.82671 0.59523 0
-34 1 1 0.3362 0.55114 0
34 -1 1 0.80467 0.63933 0
34 1 1-0.02205 0.64484 0
34 -1 -1 0.98655 0.64484 0
-34 1 -1 0.46296 0.56768 0
-34 -1 1 1.04166 0.58972 0
34 -2 1 1.4877 0.62352 0
-34 -2 -1 1.40565 0.6454 0
34 -2 -1 0.94622 0.62352 0
34 -3 1 0.76158 0.62655 0
34 0 2 1.18039 0.62881 0
-34 0 2 0.16548 0.53504 0
34 0 -2 1.11972 0.6619 0
-34 0 -2 1.95261 0.67845 0
-34 -1 -2 0.06602 0.55568 0
34 -1 2 1.18288 0.64921 0
34 1 -2-0.23107 0.61069 0
34 1 2 0.23658 0.6382 0
34 -1 -2 0.77575 0.59419 0
-34 1 -2 0.28059 0.56118 0
-34 -2 -2 2.69176 0.74802 0
34 -2 2 1.41959 0.6552 0
34 -2 -2 1.37591 0.66066 0
34 -3 2 0.49068 0.59852 0
-34 0 -3 1.21543 0.60497 0
34 0 3 0.97345 0.67646 0
34 0 -3 1.45742 0.69846 0
-34 -1 -3 0.40594 0.58697 0
34 -1 3 0.22491 0.62537 0
-34 1 -3 1.02034 0.58697 0
34 1 3-0.24137 0.60343 0
34 -1 -3 0.09874 0.56503 0
34 -2 3 2.73844 0.77308 0
-34 -2 -3 2.07425 0.66964 0
34 -3 3-0.05914 0.58607 0
-34 -3 -3 1.47324 0.6721 0
34 -4 3 3.34063 0.76644 0
34 0 4 0.90375 0.64084 0
-34 0 -4 0.53677 0.55868 0
34 -1 4 0.57366 0.65015 0
-34 -1 -4 0.7922 0.5682 0
34 1 4 0.52449 0.65561 0
-34 -2 -4 0.94891 0.62357 0
34 -2 4 1.46404 0.6778 0
-34 -3 -4-0.41774 0.58376 0
34 -3 4 2.01371 0.63732 0
34 0 5 1.64554 0.71924 0
-34 0 -5 1.31861 0.61571 0
-34 -1 -5 0.64134 0.57069 0
34 -1 5 0.90767 0.65765 0
34 1 5 0.96202 0.71744 0
-34 -2 -5 3.51727 0.77143 0
34 -2 5 3.0911 0.77682 0
-34 -3 -5-0.21848 0.59681 0
34 0 6 3.42737 0.82842 0
-34 -1 -6 0.64812 0.59411 0
34 -1 6 0.41588 0.61572 0
34 1 6 1.46908 0.73994 0
-34 -2 -6 2.03722 0.68086 0
-34 -3 -6 0.75735 0.65143 0
34 0 7 2.29496 0.75245 0
34 1 7 1.01866 0.72915 0
-34 -2 -7 1.54876 0.62802 0
34 1 8 0.38811 0.65394 0
0 0 0 0. 0.
;
_shelx_hkl_checksum 11519
_shelx_res_file
;
TITL shelxt_a.res in Pca2(1)
shelx.res
created by SHELXL-2018/3 at 18:10:02 on 23-Mar-2023
CELL 0.71073 26.7180 9.8834 20.6478 90.000 90.000 90.000
ZERR 4.00 0.0035 0.0013 0.0027 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM 1/2 + X, - Y, Z
SYMM 1/2 - X, Y, 1/2 + Z
SFAC C H F N RU O P
UNIT 200 224 48 40 4 12 8
TEMP -148.14
SIZE 0.120 0.180 0.260
SHEL 99999.99999 0.80
MERG 2
L.S. 100
ACTA
FMAP 2
PLAN -25
BOND $H
HTAB
HTAB N2 O2
HTAB N5 O3
HTAB N7 F8
HTAB N7 F11
EQIV $1 x, y-1, z
HTAB N10 F6_$1
CONF
RIGU
DFIX 0.90 0.02 N2 H2N N5 H5N N7 H7N N10 H10N
SADI 0.02 C25 H7N C26 H7N C32 H10N C33 H10N
ISOR 0.0037 $N C1 > C38
ISOR 0.01 $F
TWIN
WGHT 0.000000 59.855301
BASF 0.44806
FVAR 0.05922
RU1 5 0.246027 0.244417 0.504457 11.00000 0.02918 0.02277 =
0.02976 -0.00696 -0.00130 -0.00118
P1 7 0.428124 0.682717 0.379818 11.00000 0.04748 0.03921 =
0.03087 -0.00517 0.00371 0.00064
P2 7 0.425492 0.839609 0.616535 11.00000 0.03875 0.04995 =
0.04258 -0.01318 -0.00150 -0.00102
F1 3 0.380648 0.648550 0.423844 11.00000 0.05518 0.05353 =
0.07011 0.00509 0.01887 -0.00071
F2 3 0.475345 0.719300 0.336251 11.00000 0.07926 0.07075 =
0.07413 -0.00398 0.03842 -0.01237
F3 3 0.464613 0.647316 0.437990 11.00000 0.06564 0.07219 =
0.05360 -0.00039 -0.02288 -0.00031
F4 3 0.391734 0.718462 0.322562 11.00000 0.10228 0.08899 =
0.05315 0.02166 -0.02720 -0.02433
F5 3 0.429474 0.531100 0.357121 11.00000 0.08795 0.04818 =
0.05174 -0.02216 0.01385 -0.00663
F6 3 0.425777 0.836483 0.404955 11.00000 0.08961 0.04095 =
0.04829 -0.01236 0.02008 -0.00007
F7 3 0.467184 0.792028 0.661554 11.00000 0.08172 0.06570 =
0.14963 0.01066 -0.06284 -0.00830
F8 3 0.381061 0.883944 0.568552 11.00000 0.07397 0.14943 =
0.06917 0.03468 -0.02561 0.00150
F9 3 0.383267 0.785822 0.663984 11.00000 0.07982 0.07325 =
0.06813 0.00305 0.01254 -0.01345
F10 3 0.466564 0.892762 0.568561 11.00000 0.07817 0.06703 =
0.12019 -0.00075 0.05143 0.00325
F11 3 0.423865 0.694031 0.581027 11.00000 0.08391 0.07954 =
0.07781 -0.04178 0.01209 -0.01882
F12 3 0.423876 0.983169 0.649627 11.00000 0.08804 0.05033 =
0.11175 -0.03044 0.02243 -0.00223
O1 6 0.043989 0.793651 0.460511 11.00000 0.06132 0.02760 =
0.03992 0.00300 -0.00294 0.00409
O2 6 0.084590 0.393588 0.272171 11.00000 0.05099 0.05486 =
0.03741 -0.00419 -0.01619 -0.00285
O3 6 0.074847 0.150117 0.717839 11.00000 0.03801 0.04210 =
0.04645 -0.01383 0.01001 0.00222
N1 4 0.229725 0.304356 0.412011 11.00000 0.03353 0.02132 =
0.02819 -0.00015 0.00279 -0.00564
N2 4 0.171469 0.349128 0.338466 11.00000 0.03043 0.01880 =
0.02794 0.00205 -0.00193 0.00241
H2N 2 0.141077 0.351751 0.319999 11.00000 -1.50000
N3 4 0.170827 0.237738 0.506698 11.00000 0.02803 0.01180 =
0.02823 0.00189 -0.00125 -0.00441
N4 4 0.230657 0.176763 0.598992 11.00000 0.02886 0.01256 =
0.02111 -0.00240 0.00144 -0.00280
N5 4 0.170421 0.140914 0.674943 11.00000 0.03349 0.02965 =
0.02882 0.00407 0.00495 0.00082
H5N 2 0.139849 0.140398 0.693954 11.00000 -1.50000
N6 4 0.262284 0.435484 0.537333 11.00000 0.02994 0.02003 =
0.01013 0.00742 -0.00476 0.00539
N7 4 0.322169 0.591382 0.560508 11.00000 0.03445 0.03037 =
0.04201 -0.00788 -0.00170 -0.00032
H7N 2 0.351318 0.635617 0.565857 11.00000 -1.50000
N8 4 0.320117 0.244606 0.498817 11.00000 0.03043 0.02879 =
0.03028 -0.00618 -0.00148 0.00191
N9 4 0.261844 0.047929 0.472576 11.00000 0.03406 0.02767 =
0.02441 -0.00167 0.00124 -0.00016
N10 4 0.318406 -0.094628 0.438447 11.00000 0.03477 0.03054 =
0.03173 -0.00528 -0.00181 0.00247
H10N 2 0.348184 -0.129441 0.428723 11.00000 -1.50000
C1 1 0.254113 0.351115 0.357673 11.00000 0.02828 0.00907 =
0.01095 0.00163 -0.00095 0.00234
C2 1 0.303367 0.385216 0.344669 11.00000 0.03036 0.02485 =
0.02421 -0.00291 0.00106 -0.00135
AFIX 43
H2 2 0.328622 0.370813 0.376313 11.00000 -1.20000
AFIX 0
C3 1 0.315347 0.440162 0.285456 11.00000 0.03710 0.03787 =
0.03517 0.00037 0.00597 0.00081
AFIX 43
H3 2 0.349201 0.461762 0.275920 11.00000 -1.20000
AFIX 0
C4 1 0.276853 0.465491 0.237406 11.00000 0.04826 0.04974 =
0.03434 0.00239 0.00457 -0.00103
AFIX 43
H4 2 0.286593 0.502895 0.196940 11.00000 -1.20000
AFIX 0
C5 1 0.227454 0.438381 0.247346 11.00000 0.04237 0.03618 =
0.03208 0.00184 -0.00071 0.00208
AFIX 43
H5 2 0.202140 0.455960 0.216151 11.00000 -1.20000
AFIX 0
C6 1 0.217795 0.381637 0.308605 11.00000 0.02804 0.02053 =
0.02675 -0.00280 -0.00298 0.00199
C7 1 0.180756 0.308732 0.399217 11.00000 0.03408 0.02601 =
0.02687 0.00030 0.00013 -0.00288
C8 1 0.144539 0.277695 0.451832 11.00000 0.03418 0.01624 =
0.02844 0.00211 0.00012 -0.00105
C9 1 0.093720 0.283318 0.448842 11.00000 0.03643 0.02914 =
0.03026 0.00059 -0.00181 -0.00017
AFIX 43
H9 2 0.076700 0.306661 0.410022 11.00000 -1.20000
AFIX 0
C10 1 0.067721 0.252818 0.506132 11.00000 0.03533 0.03540 =
0.03593 0.00536 0.00025 0.00275
AFIX 43
H10 2 0.032208 0.257357 0.506813 11.00000 -1.20000
AFIX 0
C11 1 0.093358 0.216336 0.561393 11.00000 0.03180 0.01878 =
0.02504 -0.00068 0.00403 0.00004
AFIX 43
H11 2 0.075601 0.192158 0.599537 11.00000 -1.20000
AFIX 0
C12 1 0.146111 0.215183 0.560869 11.00000 0.03001 0.01580 =
0.02385 -0.00078 -0.00006 0.00078
C13 1 0.180584 0.180633 0.611105 11.00000 0.03072 0.02132 =
0.02339 -0.00365 -0.00055 -0.00085
C14 1 0.214146 0.110147 0.702606 11.00000 0.03235 0.03028 =
0.03117 -0.00227 0.00252 -0.00158
C15 1 0.228608 0.059977 0.764473 11.00000 0.04592 0.04482 =
0.03768 -0.00306 -0.00222 0.00143
AFIX 43
H15 2 0.204639 0.047661 0.797942 11.00000 -1.20000
AFIX 0
C16 1 0.278681 0.029608 0.774473 11.00000 0.04218 0.03599 =
0.03377 0.00115 -0.00357 0.00274
AFIX 43
H16 2 0.287942 -0.008088 0.815065 11.00000 -1.20000
AFIX 0
C17 1 0.315091 0.050115 0.730307 11.00000 0.03814 0.03511 =
0.03341 0.00033 -0.00135 0.00400
AFIX 43
H17 2 0.348683 0.026841 0.740472 11.00000 -1.20000
AFIX 0
C18 1 0.303861 0.105149 0.669894 11.00000 0.03698 0.03325 =
0.03295 -0.00112 -0.00027 -0.00062
AFIX 43
H18 2 0.328848 0.125378 0.638626 11.00000 -1.20000
AFIX 0
C19 1 0.252610 0.128410 0.658834 11.00000 0.03560 0.02405 =
0.02843 0.00728 -0.00099 -0.00074
C20 1 0.240022 0.550247 0.563796 11.00000 0.02924 0.01677 =
0.02128 0.00435 -0.00091 0.00096
C21 1 0.187168 0.576318 0.576845 11.00000 0.03227 0.02200 =
0.02242 0.00637 0.00225 -0.00001
AFIX 43
H21 2 0.161950 0.511548 0.567312 11.00000 -1.20000
AFIX 0
C22 1 0.176200 0.697772 0.603239 11.00000 0.03753 0.03547 =
0.03552 -0.00137 -0.00277 0.00420
AFIX 43
H22 2 0.142021 0.719526 0.610477 11.00000 -1.20000
AFIX 0
C23 1 0.212879 0.794330 0.620685 11.00000 0.04420 0.03092 =
0.03192 -0.00287 -0.00206 0.00317
AFIX 43
H23 2 0.202184 0.876976 0.639669 11.00000 -1.20000
AFIX 0
C24 1 0.263086 0.774212 0.611481 11.00000 0.04110 0.02694 =
0.03088 -0.00123 -0.00520 0.00247
AFIX 43
H24 2 0.287559 0.838158 0.624789 11.00000 -1.20000
AFIX 0
C25 1 0.276010 0.648779 0.580096 11.00000 0.03370 0.02919 =
0.02500 0.00015 -0.00298 0.00164
C26 1 0.311267 0.472567 0.534773 11.00000 0.02984 0.02646 =
0.02081 -0.00079 0.00058 -0.00069
C27 1 0.346491 0.368194 0.511000 11.00000 0.02943 0.03466 =
0.02503 -0.00131 -0.00178 0.00048
C28 1 0.397259 0.380961 0.498755 11.00000 0.03097 0.03313 =
0.02710 -0.00013 -0.00150 -0.00151
AFIX 43
H28 2 0.414240 0.463642 0.506987 11.00000 -1.20000
AFIX 0
C29 1 0.422589 0.270029 0.474204 11.00000 0.03275 0.03619 =
0.03564 -0.00039 -0.00031 0.00100
AFIX 43
H29 2 0.457377 0.275983 0.465126 11.00000 -1.20000
AFIX 0
C30 1 0.396820 0.149208 0.462808 11.00000 0.03392 0.03030 =
0.02636 0.00340 -0.00089 0.00161
AFIX 43
H30 2 0.414388 0.071711 0.447839 11.00000 -1.20000
AFIX 0
C31 1 0.345861 0.142539 0.473309 11.00000 0.03231 0.02746 =
0.02445 -0.00476 -0.00416 0.00122
C32 1 0.310506 0.036154 0.461791 11.00000 0.03394 0.02908 =
0.02388 -0.00420 -0.00094 0.00046
C33 1 0.272574 -0.159579 0.430776 11.00000 0.03269 0.02514 =
0.02114 -0.00310 0.00097 0.00183
C34 1 0.259792 -0.285358 0.407597 11.00000 0.03647 0.01990 =
0.02386 0.00507 0.00012 0.00493
AFIX 43
H34 2 0.283975 -0.350201 0.394395 11.00000 -1.20000
AFIX 0
C35 1 0.209460 -0.309471 0.405101 11.00000 0.04134 0.03301 =
0.03403 0.00069 0.00122 -0.00205
AFIX 43
H35 2 0.198913 -0.393808 0.387753 11.00000 -1.20000
AFIX 0
C36 1 0.171383 -0.218166 0.426461 11.00000 0.03815 0.03280 =
0.03510 -0.00051 0.00262 -0.00615
AFIX 43
H36 2 0.136846 -0.240112 0.423405 11.00000 -1.20000
AFIX 0
C37 1 0.187634 -0.095172 0.452021 11.00000 0.03088 0.02342 =
0.01833 0.00274 -0.00309 0.00345
AFIX 43
H37 2 0.164107 -0.031994 0.468619 11.00000 -1.20000
AFIX 0
C38 1 0.236544 -0.066787 0.453006 11.00000 0.03295 0.01997 =
0.01819 0.00455 0.00284 0.00038
C39 1 0.050276 0.606528 0.534187 11.00000 0.10108 0.04948 =
0.07546 0.03111 -0.02788 -0.00409
AFIX 33
H39A 2 0.052672 0.582148 0.580088 11.00000 -1.50000
H39B 2 0.020112 0.565792 0.515506 11.00000 -1.50000
H39C 2 0.079855 0.572996 0.511162 11.00000 -1.50000
AFIX 0
C40 1 0.047508 0.757392 0.527769 11.00000 0.05446 0.04941 =
0.03917 -0.00175 -0.00416 0.00508
AFIX 23
H40A 2 0.017872 0.791796 0.551371 11.00000 -1.20000
H40B 2 0.077751 0.799017 0.547017 11.00000 -1.20000
AFIX 0
C41 1 0.040841 0.940621 0.449847 11.00000 0.06096 0.01909 =
0.05869 -0.01197 -0.00492 0.00301
AFIX 23
H41A 2 0.010402 0.977684 0.470652 11.00000 -1.20000
H41B 2 0.070461 0.986418 0.468538 11.00000 -1.20000
AFIX 0
C42 1 0.039025 0.961048 0.382796 11.00000 0.11304 0.05347 =
0.05378 0.00096 -0.00213 0.01395
AFIX 33
H42A 2 0.036900 1.058186 0.373676 11.00000 -1.50000
H42B 2 0.069346 0.923976 0.362836 11.00000 -1.50000
H42C 2 0.009558 0.915281 0.364940 11.00000 -1.50000
AFIX 0
C43 1 0.084057 0.613960 0.320502 11.00000 0.11297 0.08504 =
0.06425 -0.03825 -0.05281 0.02817
AFIX 33
H43A 2 0.065395 0.699277 0.321833 11.00000 -1.50000
H43B 2 0.085209 0.574427 0.364004 11.00000 -1.50000
H43C 2 0.118219 0.631189 0.305314 11.00000 -1.50000
AFIX 0
C44 1 0.057942 0.515128 0.274008 11.00000 0.06137 0.06575 =
0.04331 -0.01685 -0.02007 0.00976
AFIX 23
H44A 2 0.023291 0.498075 0.288902 11.00000 -1.20000
H44B 2 0.056384 0.554979 0.230065 11.00000 -1.20000
AFIX 0
C45 1 0.062676 0.297980 0.227480 11.00000 0.06620 0.04786 =
0.04029 0.00631 -0.01305 -0.01090
AFIX 23
H45A 2 0.025870 0.299040 0.232993 11.00000 -1.20000
H45B 2 0.074628 0.206030 0.238549 11.00000 -1.20000
AFIX 0
C46 1 0.074836 0.326303 0.157437 11.00000 0.11210 0.05244 =
0.04335 0.00223 0.00158 0.02365
AFIX 33
H46A 2 0.058863 0.257949 0.129959 11.00000 -1.50000
H46B 2 0.062365 0.416238 0.145643 11.00000 -1.50000
H46C 2 0.111179 0.323123 0.151205 11.00000 -1.50000
AFIX 0
C47 1 0.069507 -0.088697 0.698884 11.00000 0.09643 0.05120 =
0.03142 0.00332 0.02248 -0.03199
AFIX 33
H47A 2 0.056533 -0.174994 0.715149 11.00000 -1.50000
H47B 2 0.055627 -0.070924 0.655783 11.00000 -1.50000
H47C 2 0.106089 -0.093155 0.696159 11.00000 -1.50000
AFIX 0
C48 1 0.054428 0.024450 0.744716 11.00000 0.05999 0.06826 =
0.02718 0.00082 0.00872 -0.00321
AFIX 23
H48A 2 0.017518 0.030157 0.747938 11.00000 -1.20000
H48B 2 0.068217 0.007822 0.788502 11.00000 -1.20000
AFIX 0
C49 1 0.059949 0.266016 0.753565 11.00000 0.05564 0.05389 =
0.04801 -0.01184 0.01290 0.01772
AFIX 23
H49A 2 0.081330 0.276570 0.792397 11.00000 -1.20000
H49B 2 0.024761 0.256431 0.767869 11.00000 -1.20000
AFIX 0
C50 1 0.065440 0.390906 0.708867 11.00000 0.05049 0.03628 =
0.06108 -0.01725 -0.01163 0.00382
AFIX 33
H50A 2 0.055352 0.472484 0.732478 11.00000 -1.50000
H50B 2 0.100400 0.399676 0.695133 11.00000 -1.50000
H50C 2 0.044044 0.379613 0.670697 11.00000 -1.50000
AFIX 0
HKLF 4
REM shelxt_a.res in Pca2(1)
REM wR2 = 0.1987, GooF = S = 1.184, Restrained GooF = 1.154 for all data
REM R1 = 0.0920 for 9404 Fo > 4sig(Fo) and 0.1046 for all 11121 data
REM 716 parameters refined using 1049 restraints
END
WGHT 0.0002 59.8557
REM Instructions for potential hydrogen bonds
HTAB N2 O2
HTAB N5 O3
HTAB N7 F8
HTAB N7 F11
HTAB N10 F1_$1
HTAB N10 F6_$1
HTAB C11 O3
HTAB C30 F6_$1
EQIV $2 x-1/2, -y+1, z
HTAB C45 F2_$2
REM Highest difference peak 2.077, deepest hole -1.443, 1-sigma level 0.136
Q1 1 0.2095 0.2228 0.5088 11.00000 0.05 2.08
Q2 1 0.2813 0.2213 0.5102 11.00000 0.05 1.98
Q3 1 0.2809 0.2785 0.4779 11.00000 0.05 1.01
Q4 1 0.2496 0.1285 0.4799 11.00000 0.05 0.87
Q5 1 0.2665 0.3336 0.5195 11.00000 0.05 0.81
Q6 1 0.2373 0.4074 0.5374 11.00000 0.05 0.80
Q7 1 0.1195 0.2205 0.5574 11.00000 0.05 0.71
Q8 1 0.0721 0.7988 0.4079 11.00000 0.05 0.68
Q9 1 0.0722 0.6318 0.3811 11.00000 0.05 0.68
Q10 1 0.2204 0.3313 0.5037 11.00000 0.05 0.66
Q11 1 0.2421 0.2781 0.5368 11.00000 0.05 0.66
Q12 1 0.2344 -0.2912 0.4067 11.00000 0.05 0.64
Q13 1 0.2369 0.7772 0.6159 11.00000 0.05 0.63
Q14 1 0.1209 0.2792 0.4541 11.00000 0.05 0.62
Q15 1 0.2780 0.3541 0.3540 11.00000 0.05 0.60
Q16 1 0.2677 0.1465 0.6011 11.00000 0.05 0.59
Q17 1 0.0749 0.6647 0.5904 11.00000 0.05 0.59
Q18 1 0.1873 0.7735 0.6128 11.00000 0.05 0.59
Q19 1 0.3677 0.1494 0.4614 11.00000 0.05 0.58
Q20 1 0.2585 0.0546 0.5097 11.00000 0.05 0.55
Q21 1 0.4239 0.8195 0.6627 11.00000 0.05 0.55
Q22 1 0.2369 0.3524 0.3563 11.00000 0.05 0.55
Q23 1 0.2137 0.4255 0.4866 11.00000 0.05 0.54
Q24 1 0.0894 0.5955 0.2272 11.00000 0.05 0.54
Q25 1 0.4178 0.6303 0.4307 11.00000 0.05 0.54
;
_shelx_res_checksum 60696
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.24603(3) 0.24442(12) 0.50446(12) 0.0272(2) Uani d 1 . .
P P1 0.4281(2) 0.6827(5) 0.3798(2) 0.0392(11) Uani d 1 . .
P P2 0.4255(2) 0.8396(6) 0.6165(2) 0.0438(12) Uani d 1 . .
F F1 0.3806(5) 0.6486(12) 0.4238(6) 0.060(3) Uani d 1 . .
F F2 0.4753(6) 0.7193(15) 0.3363(7) 0.075(4) Uani d 1 . .
F F3 0.4646(5) 0.6473(13) 0.4380(6) 0.064(3) Uani d 1 . .
F F4 0.3917(6) 0.7185(16) 0.3226(6) 0.081(4) Uani d 1 . .
F F5 0.4295(5) 0.5311(12) 0.3571(6) 0.063(3) Uani d 1 . .
F F6 0.4258(5) 0.8365(11) 0.4050(5) 0.060(3) Uani d 1 . .
F F7 0.4672(6) 0.7920(16) 0.6616(9) 0.099(5) Uani d 1 . .
F F8 0.3811(6) 0.8839(19) 0.5686(7) 0.098(5) Uani d 1 . .
F F9 0.3833(6) 0.7858(15) 0.6640(6) 0.074(4) Uani d 1 . .
F F10 0.4666(6) 0.8928(15) 0.5686(8) 0.088(4) Uani d 1 . .
F F11 0.4239(5) 0.6940(14) 0.5810(7) 0.080(4) Uani d 1 . .
F F12 0.4239(6) 0.9832(14) 0.6496(8) 0.083(4) Uani d 1 . .
O O1 0.0440(5) 0.7937(12) 0.4605(6) 0.043(3) Uani d 1 . .
O O2 0.0846(5) 0.3936(13) 0.2722(6) 0.048(3) Uani d 1 . .
O O3 0.0748(5) 0.1501(12) 0.7178(6) 0.042(3) Uani d 1 . .
N N1 0.2297(5) 0.3044(12) 0.4120(6) 0.028(2) Uani d 1 . .
N N2 0.1715(5) 0.3491(12) 0.3385(6) 0.026(2) Uani d 1 . .
H H2N 0.141(3) 0.352(18) 0.320(8) 0.039 Uiso d 1 . .
N N3 0.1708(3) 0.2377(10) 0.5067(9) 0.0227(17) Uani d 1 . .
N N4 0.2307(5) 0.1768(11) 0.5990(6) 0.021(2) Uani d 1 . .
N N5 0.1704(6) 0.1409(14) 0.6749(6) 0.031(3) Uani d 1 . .
H H5N 0.140(3) 0.140(19) 0.694(8) 0.046 Uiso d 1 . .
N N6 0.2623(5) 0.4355(11) 0.5373(5) 0.020(2) Uani d 1 . .
N N7 0.3222(5) 0.5914(14) 0.5605(7) 0.036(3) Uani d 1 . .
H H7N 0.3513(13) 0.636(9) 0.566(8) 0.053 Uiso d 1 . .
N N8 0.3201(3) 0.2446(14) 0.4988(9) 0.030(2) Uani d 1 . .
N N9 0.2618(5) 0.0479(13) 0.4726(6) 0.029(2) Uani d 1 . .
N N10 0.3184(5) -0.0946(14) 0.4384(7) 0.032(3) Uani d 1 . .
H H10N 0.3482(12) -0.129(7) 0.429(8) 0.049 Uiso d 1 . .
C C1 0.2541(5) 0.3511(12) 0.3577(6) 0.016(2) Uani d 1 . .
C C2 0.3034(6) 0.3852(15) 0.3447(7) 0.026(3) Uani d 1 . .
H H2 0.328622 0.370813 0.376313 0.032 Uiso calc 1 . .
C C3 0.3153(7) 0.4402(17) 0.2855(8) 0.037(3) Uani d 1 . .
H H3 0.349201 0.461762 0.275920 0.044 Uiso calc 1 . .
C C4 0.2769(8) 0.465(2) 0.2374(9) 0.044(4) Uani d 1 . .
H H4 0.286593 0.502895 0.196940 0.053 Uiso calc 1 . .
C C5 0.2275(7) 0.4384(17) 0.2473(9) 0.037(3) Uani d 1 . .
H H5 0.202140 0.455960 0.216151 0.044 Uiso calc 1 . .
C C6 0.2178(6) 0.3816(14) 0.3086(7) 0.025(3) Uani d 1 . .
C C7 0.1808(7) 0.3087(16) 0.3992(7) 0.029(3) Uani d 1 . .
C C8 0.1445(6) 0.2777(16) 0.4518(7) 0.026(3) Uani d 1 . .
C C9 0.0937(7) 0.2833(18) 0.4488(8) 0.032(3) Uani d 1 . .
H H9 0.076700 0.306661 0.410022 0.038 Uiso calc 1 . .
C C10 0.0677(4) 0.2528(18) 0.5061(12) 0.036(2) Uani d 1 . .
H H10 0.032208 0.257357 0.506813 0.043 Uiso calc 1 . .
C C11 0.0934(6) 0.2163(16) 0.5614(7) 0.025(3) Uani d 1 . .
H H11 0.075601 0.192158 0.599537 0.030 Uiso calc 1 . .
C C12 0.1461(6) 0.2152(16) 0.5609(7) 0.023(2) Uani d 1 . .
C C13 0.1806(6) 0.1806(14) 0.6111(7) 0.025(3) Uani d 1 . .
C C14 0.2141(7) 0.1101(16) 0.7026(8) 0.031(3) Uani d 1 . .
C C15 0.2286(8) 0.0600(18) 0.7645(9) 0.043(4) Uani d 1 . .
H H15 0.204639 0.047661 0.797942 0.051 Uiso calc 1 . .
C C16 0.2787(7) 0.0296(18) 0.7745(8) 0.037(3) Uani d 1 . .
H H16 0.287942 -0.008088 0.815065 0.045 Uiso calc 1 . .
C C17 0.3151(7) 0.0501(17) 0.7303(8) 0.036(3) Uani d 1 . .
H H17 0.348683 0.026841 0.740472 0.043 Uiso calc 1 . .
C C18 0.3039(7) 0.1051(17) 0.6699(8) 0.034(3) Uani d 1 . .
H H18 0.328848 0.125378 0.638626 0.041 Uiso calc 1 . .
C C19 0.2526(6) 0.1284(15) 0.6588(7) 0.029(3) Uani d 1 . .
C C20 0.2400(6) 0.5502(14) 0.5638(7) 0.022(3) Uani d 1 . .
C C21 0.1872(6) 0.5763(14) 0.5768(6) 0.026(3) Uani d 1 . .
H H21 0.161950 0.511548 0.567312 0.031 Uiso calc 1 . .
C C22 0.1762(6) 0.6978(16) 0.6032(8) 0.036(3) Uani d 1 . .
H H22 0.142021 0.719526 0.610477 0.043 Uiso calc 1 . .
C C23 0.2129(6) 0.7943(16) 0.6207(7) 0.036(3) Uani d 1 . .
H H23 0.202184 0.876976 0.639669 0.043 Uiso calc 1 . .
C C24 0.2631(7) 0.7742(18) 0.6115(8) 0.033(3) Uani d 1 . .
H H24 0.287559 0.838158 0.624789 0.040 Uiso calc 1 . .
C C25 0.2760(6) 0.6488(16) 0.5801(8) 0.029(3) Uani d 1 . .
C C26 0.3113(6) 0.4726(14) 0.5348(7) 0.026(3) Uani d 1 . .
C C27 0.3465(5) 0.3682(14) 0.5110(8) 0.030(3) Uani d 1 . .
C C28 0.3973(5) 0.3810(14) 0.4988(7) 0.030(3) Uani d 1 . .
H H28 0.414240 0.463642 0.506987 0.036 Uiso calc 1 . .
C C29 0.4226(5) 0.2700(15) 0.4742(7) 0.035(3) Uani d 1 . .
H H29 0.457377 0.275983 0.465126 0.042 Uiso calc 1 . .
C C30 0.3968(5) 0.1492(15) 0.4628(6) 0.030(3) Uani d 1 . .
H H30 0.414388 0.071711 0.447839 0.036 Uiso calc 1 . .
C C31 0.3459(6) 0.1425(14) 0.4733(7) 0.028(3) Uani d 1 . .
C C32 0.3105(6) 0.0362(15) 0.4618(7) 0.029(3) Uani d 1 . .
C C33 0.2726(6) -0.1596(15) 0.4308(7) 0.026(3) Uani d 1 . .
C C34 0.2598(6) -0.2854(16) 0.4076(7) 0.027(3) Uani d 1 . .
H H34 0.283975 -0.350201 0.394395 0.032 Uiso calc 1 . .
C C35 0.2095(6) -0.3095(17) 0.4051(8) 0.036(3) Uani d 1 . .
H H35 0.198913 -0.393808 0.387753 0.043 Uiso calc 1 . .
C C36 0.1714(6) -0.2182(16) 0.4265(8) 0.035(3) Uani d 1 . .
H H36 0.136846 -0.240112 0.423405 0.042 Uiso calc 1 . .
C C37 0.1876(5) -0.0952(14) 0.4520(6) 0.024(3) Uani d 1 . .
H H37 0.164107 -0.031994 0.468619 0.029 Uiso calc 1 . .
C C38 0.2365(6) -0.0668(14) 0.4530(7) 0.024(3) Uani d 1 . .
C C39 0.0503(10) 0.607(2) 0.5342(11) 0.075(7) Uani d 1 . .
H H39A 0.052672 0.582148 0.580088 0.113 Uiso calc 1 . .
H H39B 0.020112 0.565792 0.515506 0.113 Uiso calc 1 . .
H H39C 0.079855 0.572996 0.511162 0.113 Uiso calc 1 . .
C C40 0.0475(8) 0.7574(19) 0.5278(8) 0.048(4) Uani d 1 . .
H H40A 0.017872 0.791796 0.551371 0.057 Uiso calc 1 . .
H H40B 0.077751 0.799017 0.547017 0.057 Uiso calc 1 . .
C C41 0.0408(7) 0.9406(15) 0.4498(9) 0.046(4) Uani d 1 . .
H H41A 0.010402 0.977684 0.470652 0.055 Uiso calc 1 . .
H H41B 0.070461 0.986418 0.468538 0.055 Uiso calc 1 . .
C C42 0.0390(9) 0.961(2) 0.3828(10) 0.073(6) Uani d 1 . .
H H42A 0.036900 1.058186 0.373676 0.110 Uiso calc 1 . .
H H42B 0.069346 0.923976 0.362836 0.110 Uiso calc 1 . .
H H42C 0.009558 0.915281 0.364940 0.110 Uiso calc 1 . .
C C43 0.0841(11) 0.614(3) 0.3205(11) 0.087(9) Uani d 1 . .
H H43A 0.065395 0.699277 0.321833 0.131 Uiso calc 1 . .
H H43B 0.085209 0.574427 0.364004 0.131 Uiso calc 1 . .
H H43C 0.118219 0.631189 0.305314 0.131 Uiso calc 1 . .
C C44 0.0579(8) 0.515(2) 0.2740(9) 0.057(5) Uani d 1 . .
H H44A 0.023291 0.498075 0.288902 0.068 Uiso calc 1 . .
H H44B 0.056384 0.554979 0.230065 0.068 Uiso calc 1 . .
C C45 0.0627(8) 0.298(2) 0.2275(8) 0.051(4) Uani d 1 . .
H H45A 0.025870 0.299040 0.232993 0.062 Uiso calc 1 . .
H H45B 0.074628 0.206030 0.238549 0.062 Uiso calc 1 . .
C C46 0.0748(9) 0.326(2) 0.1574(9) 0.069(6) Uani d 1 . .
H H46A 0.058863 0.257949 0.129959 0.104 Uiso calc 1 . .
H H46B 0.062365 0.416238 0.145643 0.104 Uiso calc 1 . .
H H46C 0.111179 0.323123 0.151205 0.104 Uiso calc 1 . .
C C47 0.0695(9) -0.089(2) 0.6989(9) 0.060(6) Uani d 1 . .
H H47A 0.056533 -0.174994 0.715149 0.090 Uiso calc 1 . .
H H47B 0.055627 -0.070924 0.655783 0.090 Uiso calc 1 . .
H H47C 0.106089 -0.093155 0.696159 0.090 Uiso calc 1 . .
C C48 0.0544(8) 0.024(2) 0.7447(8) 0.052(4) Uani d 1 . .
H H48A 0.017518 0.030157 0.747938 0.062 Uiso calc 1 . .
H H48B 0.068217 0.007822 0.788502 0.062 Uiso calc 1 . .
C C49 0.0599(7) 0.2660(18) 0.7536(10) 0.053(4) Uani d 1 . .
H H49A 0.081330 0.276570 0.792397 0.063 Uiso calc 1 . .
H H49B 0.024761 0.256431 0.767869 0.063 Uiso calc 1 . .
C C50 0.0654(7) 0.3909(17) 0.7089(9) 0.049(4) Uani d 1 . .
H H50A 0.055352 0.472484 0.732478 0.074 Uiso calc 1 . .
H H50B 0.100400 0.399676 0.695133 0.074 Uiso calc 1 . .
H H50C 0.044044 0.379613 0.670697 0.074 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru1 0.0292(4) 0.0228(4) 0.0298(4) -0.0012(5) -0.0013(8) -0.0070(5)
P1 0.047(3) 0.039(2) 0.031(2) 0.001(2) 0.004(2) -0.0052(18)
P2 0.039(3) 0.050(3) 0.043(2) -0.001(2) -0.002(2) -0.013(2)
F1 0.055(6) 0.054(6) 0.070(7) -0.001(5) 0.019(5) 0.005(5)
F2 0.079(8) 0.071(8) 0.074(8) -0.012(7) 0.038(6) -0.004(6)
F3 0.066(7) 0.072(8) 0.054(6) 0.000(6) -0.023(5) 0.000(5)
F4 0.102(9) 0.089(9) 0.053(7) -0.024(8) -0.027(6) 0.022(6)
F5 0.088(9) 0.048(6) 0.052(6) -0.007(6) 0.014(6) -0.022(5)
F6 0.090(9) 0.041(5) 0.048(6) 0.000(5) 0.020(6) -0.012(5)
F7 0.082(9) 0.066(8) 0.150(12) -0.008(7) -0.063(9) 0.011(8)
F8 0.074(8) 0.149(12) 0.069(8) 0.001(8) -0.026(7) 0.035(8)
F9 0.080(8) 0.073(8) 0.068(7) -0.013(7) 0.013(6) 0.003(6)
F10 0.078(8) 0.067(8) 0.120(10) 0.003(7) 0.051(8) -0.001(8)
F11 0.084(9) 0.080(7) 0.078(8) -0.019(7) 0.012(7) -0.042(7)
F12 0.088(10) 0.050(6) 0.112(10) -0.002(6) 0.022(8) -0.030(7)
O1 0.061(7) 0.028(5) 0.040(6) 0.004(5) -0.003(5) 0.003(5)
O2 0.051(8) 0.055(7) 0.037(6) -0.003(6) -0.016(5) -0.004(5)
O3 0.038(6) 0.042(6) 0.046(7) 0.002(5) 0.010(5) -0.014(5)
N1 0.034(4) 0.021(4) 0.028(4) -0.006(4) 0.003(3) 0.000(3)
N2 0.030(4) 0.019(4) 0.028(4) 0.002(4) -0.002(3) 0.002(3)
N3 0.028(3) 0.012(3) 0.028(3) -0.004(3) -0.001(4) 0.002(3)
N4 0.029(4) 0.013(4) 0.021(4) -0.003(3) 0.001(3) -0.002(3)
N5 0.033(4) 0.030(5) 0.029(4) 0.001(4) 0.005(3) 0.004(4)
N6 0.030(4) 0.020(4) 0.010(4) 0.005(3) -0.005(3) 0.007(3)
N7 0.034(4) 0.030(4) 0.042(5) 0.000(4) -0.002(4) -0.008(4)
N8 0.030(3) 0.029(3) 0.030(4) 0.002(3) -0.001(4) -0.006(3)
N9 0.034(4) 0.028(4) 0.024(4) 0.000(3) 0.001(4) -0.002(4)
N10 0.035(4) 0.031(4) 0.032(5) 0.002(4) -0.002(4) -0.005(4)
C1 0.028(4) 0.009(4) 0.011(4) 0.002(3) -0.001(3) 0.002(3)
C2 0.030(4) 0.025(5) 0.024(4) -0.001(4) 0.001(4) -0.003(4)
C3 0.037(5) 0.038(5) 0.035(5) 0.001(4) 0.006(4) 0.000(4)
C4 0.048(5) 0.050(6) 0.034(5) -0.001(4) 0.005(4) 0.002(4)
C5 0.042(5) 0.036(5) 0.032(5) 0.002(4) -0.001(4) 0.002(4)
C6 0.028(4) 0.021(5) 0.027(4) 0.002(4) -0.003(3) -0.003(4)
C7 0.034(4) 0.026(5) 0.027(4) -0.003(4) 0.000(4) 0.000(4)
C8 0.034(4) 0.016(4) 0.028(4) -0.001(4) 0.000(4) 0.002(4)
C9 0.036(4) 0.029(5) 0.030(5) 0.000(4) -0.002(4) 0.001(4)
C10 0.035(4) 0.035(4) 0.036(4) 0.003(4) 0.000(4) 0.005(4)
C11 0.032(4) 0.019(5) 0.025(4) 0.000(4) 0.004(4) -0.001(4)
C12 0.030(4) 0.016(4) 0.024(4) 0.001(4) 0.000(3) -0.001(4)
C13 0.031(4) 0.021(5) 0.023(4) -0.001(4) -0.001(3) -0.004(4)
C14 0.032(4) 0.030(5) 0.031(4) -0.002(4) 0.003(4) -0.002(4)
C15 0.046(5) 0.045(6) 0.038(5) 0.001(4) -0.002(4) -0.003(4)
C16 0.042(5) 0.036(5) 0.034(5) 0.003(4) -0.004(4) 0.001(4)
C17 0.038(5) 0.035(5) 0.033(5) 0.004(4) -0.001(4) 0.000(4)
C18 0.037(5) 0.033(5) 0.033(5) -0.001(4) 0.000(4) -0.001(4)
C19 0.036(4) 0.024(5) 0.028(5) -0.001(4) -0.001(4) 0.007(4)
C20 0.029(4) 0.017(4) 0.021(5) 0.001(3) -0.001(4) 0.004(4)
C21 0.032(4) 0.022(4) 0.022(5) 0.000(4) 0.002(4) 0.006(4)
C22 0.038(5) 0.035(5) 0.036(5) 0.004(4) -0.003(4) -0.001(4)
C23 0.044(5) 0.031(5) 0.032(5) 0.003(4) -0.002(4) -0.003(4)
C24 0.041(5) 0.027(5) 0.031(5) 0.002(4) -0.005(4) -0.001(4)
C25 0.034(5) 0.029(4) 0.025(5) 0.002(4) -0.003(4) 0.000(4)
C26 0.030(4) 0.026(4) 0.021(4) -0.001(3) 0.001(4) -0.001(4)
C27 0.029(4) 0.035(4) 0.025(5) 0.000(3) -0.002(4) -0.001(4)
C28 0.031(4) 0.033(4) 0.027(5) -0.002(4) -0.001(4) 0.000(4)
C29 0.033(5) 0.036(5) 0.036(5) 0.001(4) 0.000(4) 0.000(4)
C30 0.034(4) 0.030(4) 0.026(5) 0.002(4) -0.001(4) 0.003(4)
C31 0.032(4) 0.027(4) 0.024(5) 0.001(3) -0.004(4) -0.005(4)
C32 0.034(4) 0.029(4) 0.024(5) 0.000(4) -0.001(4) -0.004(4)
C33 0.033(4) 0.025(4) 0.021(5) 0.002(3) 0.001(4) -0.003(4)
C34 0.036(5) 0.020(4) 0.024(5) 0.005(4) 0.000(4) 0.005(4)
C35 0.041(5) 0.033(5) 0.034(5) -0.002(4) 0.001(4) 0.001(4)
C36 0.038(5) 0.033(5) 0.035(5) -0.006(4) 0.003(4) -0.001(4)
C37 0.031(4) 0.023(4) 0.018(4) 0.003(4) -0.003(4) 0.003(4)
C38 0.033(4) 0.020(4) 0.018(4) 0.000(3) 0.003(4) 0.005(4)
C39 0.101(18) 0.049(10) 0.075(14) -0.004(11) -0.028(13) 0.031(10)
C40 0.054(10) 0.049(9) 0.039(8) 0.005(8) -0.004(7) -0.002(7)
C41 0.061(11) 0.019(6) 0.059(9) 0.003(7) -0.005(8) -0.012(6)
C42 0.113(19) 0.053(12) 0.054(9) 0.014(12) -0.002(11) 0.001(9)
C43 0.11(2) 0.085(15) 0.064(15) 0.028(14) -0.053(14) -0.038(13)
C44 0.061(12) 0.066(10) 0.043(11) 0.010(9) -0.020(9) -0.017(8)
C45 0.066(12) 0.048(9) 0.040(8) -0.011(9) -0.013(8) 0.006(7)
C46 0.112(18) 0.052(12) 0.043(9) 0.024(12) 0.002(10) 0.002(8)
C47 0.096(17) 0.051(9) 0.031(9) -0.032(10) 0.022(10) 0.003(7)
C48 0.060(12) 0.068(9) 0.027(9) -0.003(9) 0.009(8) 0.001(7)
C49 0.056(10) 0.054(8) 0.048(9) 0.018(8) 0.013(9) -0.012(7)
C50 0.050(10) 0.036(8) 0.061(11) 0.004(7) -0.012(8) -0.017(7)
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'
Ru Ru -1.2594 0.8363 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N8 Ru1 N3 . . 177.3(7) ?
N8 Ru1 N1 . . 99.1(7) ?
N3 Ru1 N1 . . 79.5(6) ?
N8 Ru1 N6 . . 78.9(5) ?
N3 Ru1 N6 . . 103.5(5) ?
N1 Ru1 N6 . . 95.0(5) ?
N8 Ru1 N9 . . 77.3(6) ?
N3 Ru1 N9 . . 100.3(5) ?
N1 Ru1 N9 . . 91.0(5) ?
N6 Ru1 N9 . . 156.1(3) ?
N8 Ru1 N4 . . 104.5(6) ?
N3 Ru1 N4 . . 76.9(6) ?
N1 Ru1 N4 . . 156.4(4) ?
N6 Ru1 N4 . . 91.5(4) ?
N9 Ru1 N4 . . 92.1(5) ?
F5 P1 F4 . . 90.2(8) ?
F5 P1 F3 . . 90.1(7) ?
F4 P1 F3 . . 179.6(10) ?
F5 P1 F2 . . 91.7(8) ?
F4 P1 F2 . . 90.8(9) ?
F3 P1 F2 . . 89.5(8) ?
F5 P1 F1 . . 89.2(7) ?
F4 P1 F1 . . 89.1(8) ?
F3 P1 F1 . . 90.6(7) ?
F2 P1 F1 . . 179.1(8) ?
F5 P1 F6 . . 178.3(7) ?
F4 P1 F6 . . 90.4(8) ?
F3 P1 F6 . . 89.3(7) ?
F2 P1 F6 . . 89.9(7) ?
F1 P1 F6 . . 89.1(6) ?
F7 P2 F10 . . 88.7(10) ?
F7 P2 F12 . . 91.9(9) ?
F10 P2 F12 . . 89.5(8) ?
F7 P2 F9 . . 92.3(10) ?
F10 P2 F9 . . 179.0(9) ?
F12 P2 F9 . . 90.8(8) ?
F7 P2 F8 . . 177.9(10) ?
F10 P2 F8 . . 92.1(9) ?
F12 P2 F8 . . 90.1(10) ?
F9 P2 F8 . . 86.9(8) ?
F7 P2 F11 . . 91.2(9) ?
F10 P2 F11 . . 91.7(8) ?
F12 P2 F11 . . 176.6(9) ?
F9 P2 F11 . . 87.9(7) ?
F8 P2 F11 . . 86.7(9) ?
C40 O1 C41 . . 113.2(13) ?
C44 O2 C45 . . 111.9(14) ?
C49 O3 C48 . . 112.5(13) ?
C7 N1 C1 . . 106.9(13) ?
C7 N1 Ru1 . . 113.7(10) ?
C1 N1 Ru1 . . 139.2(11) ?
C7 N2 C6 . . 108.2(13) ?
C7 N2 H2N . . 125(10) ?
C6 N2 H2N . . 127(10) ?
C12 N3 C8 . . 119.1(9) ?
C12 N3 Ru1 . . 121.7(12) ?
C8 N3 Ru1 . . 118.5(11) ?
C13 N4 C19 . . 104.5(12) ?
C13 N4 Ru1 . . 110.7(10) ?
C19 N4 Ru1 . . 144.8(11) ?
C14 N5 C13 . . 107.2(14) ?
C14 N5 H5N . . 127(10) ?
C13 N5 H5N . . 126(10) ?
C26 N6 C20 . . 101.9(12) ?
C26 N6 Ru1 . . 116.0(9) ?
C20 N6 Ru1 . . 142.1(11) ?
C26 N7 C25 . . 106.2(13) ?
C26 N7 H7N . . 132(3) ?
C25 N7 H7N . . 122(3) ?
C31 N8 C27 . . 117.5(10) ?
C31 N8 Ru1 . . 122.6(10) ?
C27 N8 Ru1 . . 118.8(9) ?
C32 N9 C38 . . 111.1(13) ?
C32 N9 Ru1 . . 109.4(10) ?
C38 N9 Ru1 . . 139.0(11) ?
C33 N10 C32 . . 109.5(13) ?
C33 N10 H10N . . 126(2) ?
C32 N10 H10N . . 125(3) ?
N1 C1 C2 . . 133.6(13) ?
N1 C1 C6 . . 109.0(13) ?
C2 C1 C6 . . 117.0(12) ?
C3 C2 C1 . . 119.3(15) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 120.7(17) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C5 C4 C3 . . 123.4(18) ?
C5 C4 H4 . . 118.3 ?
C3 C4 H4 . . 118.3 ?
C4 C5 C6 . . 113.0(17) ?
C4 C5 H5 . . 123.5 ?
C6 C5 H5 . . 123.5 ?
C5 C6 N2 . . 129.8(15) ?
C5 C6 C1 . . 126.5(16) ?
N2 C6 C1 . . 103.6(12) ?
N1 C7 N2 . . 112.1(14) ?
N1 C7 C8 . . 119.1(14) ?
N2 C7 C8 . . 128.7(16) ?
C9 C8 N3 . . 123.6(14) ?
C9 C8 C7 . . 127.4(15) ?
N3 C8 C7 . . 109.0(14) ?
C8 C9 C10 . . 116.5(15) ?
C8 C9 H9 . . 121.7 ?
C10 C9 H9 . . 121.7 ?
C11 C10 C9 . . 120.5(10) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 119.5(14) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
N3 C12 C11 . . 120.4(14) ?
N3 C12 C13 . . 109.5(14) ?
C11 C12 C13 . . 129.9(15) ?
N4 C13 N5 . . 110.8(14) ?
N4 C13 C12 . . 120.5(14) ?
N5 C13 C12 . . 128.7(15) ?
N5 C14 C19 . . 110.0(15) ?
N5 C14 C15 . . 134.5(16) ?
C19 C14 C15 . . 115.5(17) ?
C16 C15 C14 . . 118.1(18) ?
C16 C15 H15 . . 121.0 ?
C14 C15 H15 . . 121.0 ?
C17 C16 C15 . . 124.2(18) ?
C17 C16 H16 . . 117.9 ?
C15 C16 H16 . . 117.9 ?
C16 C17 C18 . . 120.6(18) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C19 . . 114.7(16) ?
C17 C18 H18 . . 122.6 ?
C19 C18 H18 . . 122.6 ?
C14 C19 C18 . . 126.6(15) ?
C14 C19 N4 . . 107.5(14) ?
C18 C19 N4 . . 125.9(15) ?
N6 C20 C25 . . 111.4(13) ?
N6 C20 C21 . . 129.0(13) ?
C25 C20 C21 . . 119.6(13) ?
C22 C21 C20 . . 116.2(14) ?
C22 C21 H21 . . 121.9 ?
C20 C21 H21 . . 121.9 ?
C21 C22 C23 . . 123.5(16) ?
C21 C22 H22 . . 118.2 ?
C23 C22 H22 . . 118.2 ?
C24 C23 C22 . . 123.1(16) ?
C24 C23 H23 . . 118.5 ?
C22 C23 H23 . . 118.5 ?
C23 C24 C25 . . 115.0(16) ?
C23 C24 H24 . . 122.5 ?
C25 C24 H24 . . 122.5 ?
C20 C25 N7 . . 104.4(13) ?
C20 C25 C24 . . 122.6(15) ?
N7 C25 C24 . . 133.0(15) ?
N7 C26 N6 . . 115.8(14) ?
N7 C26 C27 . . 127.8(14) ?
N6 C26 C27 . . 115.9(12) ?
C28 C27 N8 . . 121.8(12) ?
C28 C27 C26 . . 128.3(13) ?
N8 C27 C26 . . 109.9(12) ?
C29 C28 C27 . . 118.2(13) ?
C29 C28 H28 . . 120.9 ?
C27 C28 H28 . . 120.9 ?
C28 C29 C30 . . 119.8(13) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
C31 C30 C29 . . 120.0(14) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
N8 C31 C30 . . 122.4(13) ?
N8 C31 C32 . . 106.3(13) ?
C30 C31 C32 . . 131.2(14) ?
N9 C32 N10 . . 106.7(14) ?
N9 C32 C31 . . 123.7(14) ?
N10 C32 C31 . . 129.6(15) ?
C34 C33 N10 . . 132.5(14) ?
C34 C33 C38 . . 122.2(15) ?
N10 C33 C38 . . 105.3(13) ?
C35 C34 C33 . . 114.5(15) ?
C35 C34 H34 . . 122.7 ?
C33 C34 H34 . . 122.7 ?
C34 C35 C36 . . 125.3(16) ?
C34 C35 H35 . . 117.3 ?
C36 C35 H35 . . 117.3 ?
C37 C36 C35 . . 116.4(15) ?
C37 C36 H36 . . 121.8 ?
C35 C36 H36 . . 121.8 ?
C38 C37 C36 . . 119.5(14) ?
C38 C37 H37 . . 120.2 ?
C36 C37 H37 . . 120.2 ?
C37 C38 N9 . . 131.0(14) ?
C37 C38 C33 . . 121.8(14) ?
N9 C38 C33 . . 107.2(13) ?
C40 C39 H39A . . 109.5 ?
C40 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C40 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O1 C40 C39 . . 109.7(15) ?
O1 C40 H40A . . 109.7 ?
C39 C40 H40A . . 109.7 ?
O1 C40 H40B . . 109.7 ?
C39 C40 H40B . . 109.7 ?
H40A C40 H40B . . 108.2 ?
C42 C41 O1 . . 107.0(14) ?
C42 C41 H41A . . 110.3 ?
O1 C41 H41A . . 110.3 ?
C42 C41 H41B . . 110.3 ?
O1 C41 H41B . . 110.3 ?
H41A C41 H41B . . 108.6 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 H43A . . 109.5 ?
C44 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C44 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
O2 C44 C43 . . 109.4(16) ?
O2 C44 H44A . . 109.8 ?
C43 C44 H44A . . 109.8 ?
O2 C44 H44B . . 109.8 ?
C43 C44 H44B . . 109.8 ?
H44A C44 H44B . . 108.2 ?
O2 C45 C46 . . 113.8(16) ?
O2 C45 H45A . . 108.8 ?
C46 C45 H45A . . 108.8 ?
O2 C45 H45B . . 108.8 ?
C46 C45 H45B . . 108.8 ?
H45A C45 H45B . . 107.7 ?
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 ?
C48 C47 H47A . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C48 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O3 C48 C47 . . 106.8(13) ?
O3 C48 H48A . . 110.4 ?
C47 C48 H48A . . 110.4 ?
O3 C48 H48B . . 110.4 ?
C47 C48 H48B . . 110.4 ?
H48A C48 H48B . . 108.6 ?
O3 C49 C50 . . 107.9(15) ?
O3 C49 H49A . . 110.1 ?
C50 C49 H49A . . 110.1 ?
O3 C49 H49B . . 110.1 ?
C50 C49 H49B . . 110.1 ?
H49A C49 H49B . . 108.4 ?
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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N8 . 1.983(9) ?
Ru1 N3 . 2.011(8) ?
Ru1 N1 . 2.046(13) ?
Ru1 N6 . 2.053(12) ?
Ru1 N9 . 2.094(13) ?
Ru1 N4 . 2.104(12) ?
P1 F5 . 1.570(12) ?
P1 F4 . 1.571(14) ?
P1 F3 . 1.586(12) ?
P1 F2 . 1.591(13) ?
P1 F1 . 1.597(12) ?
P1 F6 . 1.607(12) ?
P2 F7 . 1.525(15) ?
P2 F10 . 1.569(15) ?
P2 F12 . 1.575(14) ?
P2 F9 . 1.586(14) ?
P2 F8 . 1.607(14) ?
P2 F11 . 1.615(13) ?
O1 C40 . 1.44(2) ?
O1 C41 . 1.472(19) ?
O2 C44 . 1.40(2) ?
O2 C45 . 1.44(2) ?
O3 C49 . 1.419(19) ?
O3 C48 . 1.47(2) ?
N1 C7 . 1.34(2) ?
N1 C1 . 1.377(17) ?
N2 C7 . 1.340(19) ?
N2 C6 . 1.42(2) ?
N2 H2N . 0.90(3) ?
N3 C12 . 1.32(2) ?
N3 C8 . 1.39(2) ?
N4 C13 . 1.36(2) ?
N4 C19 . 1.449(19) ?
N5 C14 . 1.34(2) ?
N5 C13 . 1.402(19) ?
N5 H5N . 0.91(3) ?
N6 C26 . 1.36(2) ?
N6 C20 . 1.392(18) ?
N7 C26 . 1.321(19) ?
N7 C25 . 1.42(2) ?
N7 H7N . 0.90(3) ?
N8 C31 . 1.330(19) ?
N8 C27 . 1.432(18) ?
N9 C32 . 1.32(2) ?
N9 C38 . 1.380(19) ?
N10 C33 . 1.39(2) ?
N10 C32 . 1.396(19) ?
N10 H10N . 0.89(3) ?
C1 C2 . 1.38(2) ?
C1 C6 . 1.435(19) ?
C2 C3 . 1.38(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.45(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.36(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.41(2) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.49(2) ?
C8 C9 . 1.36(2) ?
C9 C10 . 1.40(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.38(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.41(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.43(2) ?
C14 C19 . 1.38(2) ?
C14 C15 . 1.42(2) ?
C15 C16 . 1.39(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.35(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.39(2) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.41(2) ?
C18 H18 . 0.9500 ?
C20 C25 . 1.41(2) ?
C20 C21 . 1.46(2) ?
C21 C22 . 1.35(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.41(2) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.37(2) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.44(2) ?
C24 H24 . 0.9500 ?
C26 C27 . 1.48(2) ?
C27 C28 . 1.386(19) ?
C28 C29 . 1.385(19) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.40(2) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.38(2) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.43(2) ?
C33 C34 . 1.38(2) ?
C33 C38 . 1.41(2) ?
C34 C35 . 1.37(2) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.43(2) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.39(2) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.34(2) ?
C37 H37 . 0.9500 ?
C39 C40 . 1.50(3) ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.40(3) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 C44 . 1.54(3) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 C46 . 1.51(2) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C47 C48 . 1.52(3) ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9900 ?
C48 H48B . 0.9900 ?
C49 C50 . 1.55(3) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N O2 . 0.90(3) 1.85(5) 2.730(18) 166(17) yes
N5 H5N O3 . 0.91(3) 1.81(5) 2.704(19) 170(18) yes
N7 H7N F8 . 0.90(3) 2.58(7) 3.30(2) 137(8) yes
N7 H7N F11 . 0.90(3) 2.05(4) 2.93(2) 167(10) yes
N10 H10N F6 1_545 0.89(3) 2.16(3) 3.028(19) 166(6) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 C1 C2 . . . . 170.7(15) ?
Ru1 N1 C1 C2 . . . . -4(3) ?
C7 N1 C1 C6 . . . . -1.8(16) ?
Ru1 N1 C1 C6 . . . . -176.8(11) ?
N1 C1 C2 C3 . . . . -174.8(15) ?
C6 C1 C2 C3 . . . . -3(2) ?
C1 C2 C3 C4 . . . . 1(2) ?
C2 C3 C4 C5 . . . . 0(3) ?
C3 C4 C5 C6 . . . . -1(3) ?
C4 C5 C6 N2 . . . . 174.9(16) ?
C4 C5 C6 C1 . . . . -1(2) ?
C7 N2 C6 C5 . . . . -174.4(16) ?
C7 N2 C6 C1 . . . . 1.9(15) ?
N1 C1 C6 C5 . . . . 176.4(14) ?
C2 C1 C6 C5 . . . . 3(2) ?
N1 C1 C6 N2 . . . . -0.1(14) ?
C2 C1 C6 N2 . . . . -174.0(12) ?
C1 N1 C7 N2 . . . . 3.2(17) ?
Ru1 N1 C7 N2 . . . . 179.6(10) ?
C1 N1 C7 C8 . . . . -173.6(13) ?
Ru1 N1 C7 C8 . . . . 2.9(18) ?
C6 N2 C7 N1 . . . . -3.3(18) ?
C6 N2 C7 C8 . . . . 173.1(15) ?
C12 N3 C8 C9 . . . . -6(3) ?
Ru1 N3 C8 C9 . . . . -176.8(13) ?
C12 N3 C8 C7 . . . . 174.9(11) ?
Ru1 N3 C8 C7 . . . . 4.3(16) ?
N1 C7 C8 C9 . . . . 176.6(16) ?
N2 C7 C8 C9 . . . . 0(3) ?
N1 C7 C8 N3 . . . . -5(2) ?
N2 C7 C8 N3 . . . . 179.2(15) ?
N3 C8 C9 C10 . . . . 3(3) ?
C7 C8 C9 C10 . . . . -178.2(16) ?
C8 C9 C10 C11 . . . . -1(3) ?
C9 C10 C11 C12 . . . . 3(3) ?
C8 N3 C12 C11 . . . . 7(2) ?
Ru1 N3 C12 C11 . . . . 177.5(11) ?
C8 N3 C12 C13 . . . . -177.8(11) ?
Ru1 N3 C12 C13 . . . . -7.5(17) ?
C10 C11 C12 N3 . . . . -6(2) ?
C10 C11 C12 C13 . . . . -179.5(16) ?
C19 N4 C13 N5 . . . . 1.4(15) ?
Ru1 N4 C13 N5 . . . . -177.6(9) ?
C19 N4 C13 C12 . . . . -175.6(13) ?
Ru1 N4 C13 C12 . . . . 5.4(17) ?
C14 N5 C13 N4 . . . . -0.9(17) ?
C14 N5 C13 C12 . . . . 175.8(15) ?
N3 C12 C13 N4 . . . . 1(2) ?
C11 C12 C13 N4 . . . . 175.2(15) ?
N3 C12 C13 N5 . . . . -175.7(14) ?
C11 C12 C13 N5 . . . . -1(3) ?
C13 N5 C14 C19 . . . . 0.0(18) ?
C13 N5 C14 C15 . . . . -177.4(18) ?
N5 C14 C15 C16 . . . . 175.0(18) ?
C19 C14 C15 C16 . . . . -2(2) ?
C14 C15 C16 C17 . . . . 3(3) ?
C15 C16 C17 C18 . . . . 0(3) ?
C16 C17 C18 C19 . . . . -3(2) ?
N5 C14 C19 C18 . . . . -179.3(16) ?
C15 C14 C19 C18 . . . . -1(3) ?
N5 C14 C19 N4 . . . . 0.9(18) ?
C15 C14 C19 N4 . . . . 178.9(13) ?
C17 C18 C19 C14 . . . . 4(2) ?
C17 C18 C19 N4 . . . . -176.0(14) ?
C13 N4 C19 C14 . . . . -1.4(16) ?
Ru1 N4 C19 C14 . . . . 176.9(12) ?
C13 N4 C19 C18 . . . . 178.8(15) ?
Ru1 N4 C19 C18 . . . . -3(3) ?
C26 N6 C20 C25 . . . . -3.7(15) ?
Ru1 N6 C20 C25 . . . . 175.7(11) ?
C26 N6 C20 C21 . . . . 177.7(14) ?
Ru1 N6 C20 C21 . . . . -3(2) ?
N6 C20 C21 C22 . . . . 179.8(14) ?
C25 C20 C21 C22 . . . . 1(2) ?
C20 C21 C22 C23 . . . . -3(2) ?
C21 C22 C23 C24 . . . . 1(2) ?
C22 C23 C24 C25 . . . . 2(2) ?
N6 C20 C25 N7 . . . . 1.8(17) ?
C21 C20 C25 N7 . . . . -179.5(13) ?
N6 C20 C25 C24 . . . . -176.6(13) ?
C21 C20 C25 C24 . . . . 2(2) ?
C26 N7 C25 C20 . . . . 1.0(17) ?
C26 N7 C25 C24 . . . . 179.2(17) ?
C23 C24 C25 C20 . . . . -4(2) ?
C23 C24 C25 N7 . . . . 178.2(17) ?
C25 N7 C26 N6 . . . . -3.7(19) ?
C25 N7 C26 C27 . . . . -175.4(15) ?
C20 N6 C26 N7 . . . . 4.6(17) ?
Ru1 N6 C26 N7 . . . . -175.0(10) ?
C20 N6 C26 C27 . . . . 177.3(12) ?
Ru1 N6 C26 C27 . . . . -2.3(16) ?
C31 N8 C27 C28 . . . . -2(2) ?
Ru1 N8 C27 C28 . . . . -170.4(12) ?
C31 N8 C27 C26 . . . . 175.9(14) ?
Ru1 N8 C27 C26 . . . . 7.5(19) ?
N7 C26 C27 C28 . . . . -14(3) ?
N6 C26 C27 C28 . . . . 174.6(15) ?
N7 C26 C27 N8 . . . . 168.6(16) ?
N6 C26 C27 N8 . . . . -3.1(19) ?
N8 C27 C28 C29 . . . . 0(2) ?
C26 C27 C28 C29 . . . . -177.6(15) ?
C27 C28 C29 C30 . . . . 0(2) ?
C28 C29 C30 C31 . . . . 3(2) ?
C27 N8 C31 C30 . . . . 5(2) ?
Ru1 N8 C31 C30 . . . . 172.6(11) ?
C27 N8 C31 C32 . . . . -175.9(14) ?
Ru1 N8 C31 C32 . . . . -8.0(19) ?
C29 C30 C31 N8 . . . . -5(2) ?
C29 C30 C31 C32 . . . . 175.5(15) ?
C38 N9 C32 N10 . . . . -4.2(18) ?
Ru1 N9 C32 N10 . . . . -177.8(10) ?
C38 N9 C32 C31 . . . . 175.8(14) ?
Ru1 N9 C32 C31 . . . . 2.3(19) ?
C33 N10 C32 N9 . . . . 4.3(18) ?
C33 N10 C32 C31 . . . . -175.8(15) ?
N8 C31 C32 N9 . . . . 3(2) ?
C30 C31 C32 N9 . . . . -177.4(15) ?
N8 C31 C32 N10 . . . . -176.7(16) ?
C30 C31 C32 N10 . . . . 3(3) ?
C32 N10 C33 C34 . . . . 177.4(16) ?
C32 N10 C33 C38 . . . . -2.7(17) ?
N10 C33 C34 C35 . . . . -177.1(16) ?
C38 C33 C34 C35 . . . . 3(2) ?
C33 C34 C35 C36 . . . . -2(2) ?
C34 C35 C36 C37 . . . . 0(2) ?
C35 C36 C37 C38 . . . . 3(2) ?
C36 C37 C38 N9 . . . . 176.7(14) ?
C36 C37 C38 C33 . . . . -2(2) ?
C32 N9 C38 C37 . . . . -176.3(15) ?
Ru1 N9 C38 C37 . . . . -6(3) ?
C32 N9 C38 C33 . . . . 2.6(17) ?
Ru1 N9 C38 C33 . . . . 173.4(12) ?
C34 C33 C38 C37 . . . . -1(2) ?
N10 C33 C38 C37 . . . . 179.2(14) ?
C34 C33 C38 N9 . . . . -180.0(14) ?
N10 C33 C38 N9 . . . . 0.1(16) ?
C41 O1 C40 C39 . . . . 179.7(15) ?
C40 O1 C41 C42 . . . . 178.4(18) ?
C45 O2 C44 C43 . . . . -178.1(18) ?
C44 O2 C45 C46 . . . . 78(2) ?
C49 O3 C48 C47 . . . . 175.3(17) ?
C48 O3 C49 C50 . . . . -158.7(15) ?