#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:02:34 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312528.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_2312528
loop_
_publ_author_name
'Wysocki, Waldemar'
'Kamecka, Anna'
'Karczmarzyk, Zbigniew'
_publ_section_title
;
Synthesis and structural characterizations of three
carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II)
complexes with derivatives of 1,10-phenanthroline.
;
_journal_coeditor_code YD3043
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first 319
_journal_page_last 330
_journal_paper_doi 10.1107/S2053229624005898
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Ru H (C14 H12 N2) (C18 H15 P)2 (C O)] P F6'
_chemical_formula_moiety 'C51 H43 N2 O P2 Ru +, F6 P -'
_chemical_formula_sum 'C51 H43 F6 N2 O P3 Ru'
_chemical_formula_weight 1007.85
_chemical_name_systematic
'Carbonylhydrido(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N)bis(triphenylphosphane-\kP)ruthenium(II) hexafluoridophosphate'
_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 mixed
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 94.141(9)
_cell_angle_beta 97.381(10)
_cell_angle_gamma 111.957(11)
_cell_formula_units_Z 2
_cell_length_a 11.7657(15)
_cell_length_b 14.1033(16)
_cell_length_c 14.9728(16)
_cell_measurement_reflns_used 3608
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 26.2090
_cell_measurement_theta_min 1.8900
_cell_volume 2265.6(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'KM4 CCD four-circle'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0717
_diffrn_reflns_av_unetI/netI 0.1238
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 13599
_diffrn_reflns_theta_full 24.996
_diffrn_reflns_theta_max 24.996
_diffrn_reflns_theta_min 1.893
_exptl_absorpt_coefficient_mu 0.518
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.28206
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.477
_exptl_crystal_description prism
_exptl_crystal_F_000 1028
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_refine_diff_density_max 1.080
_refine_diff_density_min -1.728
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.991
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 617
_refine_ls_number_reflns 7976
_refine_ls_number_restraints 11
_refine_ls_restrained_S_all 0.991
_refine_ls_R_factor_all 0.1320
_refine_ls_R_factor_gt 0.0856
_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/[\s^2^(Fo^2^)+(0.1275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2088
_refine_ls_wR_factor_ref 0.2609
_reflns_number_gt 4527
_reflns_number_total 7976
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yd3043sup1.cif
_cod_data_source_block 2_Ru29dmphen
_cod_depositor_comments
'Adding full bibliography for 2312527--2312529.cif.'
_cod_database_code 2312528
_cod_database_fobs_code 2312528
_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_hkl_file
;
0 0 2 75323.6 685.061 2
0 0 3 861.110 97.8817 2
0 0 4 2759.08 186.273 2
0 0 5 3526.60 238.296 2
0 0 5 3474.89 239.208 3
0 0 6 782.005 116.066 2
0 0 6 717.203 115.205 3
0 0 7 2181.88 223.909 2
0 0 7 2094.95 219.585 3
0 0 8 977.171 154.553 2
0 0 8 979.979 167.641 3
0 0 9 1527.79 207.871 2
0 0 9 1760.43 244.072 3
0 0 10 112.353 59.1156 3
0 0 10 152.281 76.8384 2
0 0 11 23.1319 15.5664 3
0 0 11 65.9618 74.1916 2
0 0 12 1776.18 269.417 2
0 0 12 2203.58 323.842 3
0 0 13 160.983 90.4227 2
0 0 13 309.306 131.552 3
0 0 14 76.5953 32.3359 2
0 0 14 93.4843 47.1835 3
0 0 15 49.0566 58.4725 2
0 0 15-54.2264 118.472 3
0 0 16 141.361 129.413 2
0 0 17 6.56348 36.2571 2
0 0 18 141.410 114.179 2
0 0 19-0.33060 56.0539 2
0 -1 19-40.5214 55.2378 2
0 -1 19 114.241 105.155 1
0 -1 18-6.31551 31.8481 2
0 -1 18 15.5054 50.7661 1
0 -1 17 71.4949 76.9979 2
0 -1 17 139.404 88.2868 1
0 -1 16-91.0368 110.883 3
0 -1 16 67.7680 73.1909 2
0 -1 15 5.10461 74.7126 3
0 -1 15 19.6602 44.6450 2
0 -1 14-4.96533 16.8217 3
0 -1 14 55.3813 70.4806 2
0 -1 13 1302.58 276.520 3
0 -1 13 1004.73 199.927 2
0 -1 12 890.843 224.145 3
0 -1 12 880.771 191.421 2
0 -1 11 888.010 220.764 3
0 -1 11 786.877 174.424 2
0 -1 10-48.8438 69.3426 3
0 -1 10 21.0203 15.0913 2
0 -1 9 1020.69 171.290 2
0 -1 9 1075.52 203.184 3
0 -1 8 199.819 62.8878 2
0 -1 8 240.290 91.1640 3
0 -1 7 79.9275 41.4593 2
0 -1 7 103.157 56.7647 3
0 -1 6 1270.75 176.379 3
0 -1 5 3502.06 269.338 3
0 -1 4 3628.32 241.852 3
0 -1 3 15687.7 435.061 3
0 -1 2 7624.86 230.709 1
0 -1 2 8517.99 276.483 3
0 -1 1 34448.5 465.590 3
0 -1 -1 46730.3 561.016 2
0 1 1 45054.4 529.052 2
0 1 2 37.7774 19.2112 2
0 -1 -2 32.0385 11.5059 2
0 -1 -3 10821.6 365.030 2
0 1 3 10019.5 336.327 2
0 1 4 3674.66 230.485 2
0 -1 -4 3902.07 246.483 2
0 -1 -5 11885.1 485.155 2
0 1 5 12865.3 481.081 2
0 1 6 2632.36 203.146 3
0 1 6 2886.78 244.529 2
0 1 7 438.320 95.6515 2
0 1 7 410.792 79.5409 3
0 1 8 129.646 41.3722 2
0 1 8 123.611 38.8031 3
0 1 9 1794.84 226.729 3
0 1 9 1753.86 226.404 2
0 1 10 534.850 129.852 2
0 1 10 650.230 141.174 3
0 1 11 1.12773 29.9224 2
0 1 11 14.3198 50.0165 3
0 1 12 1328.24 229.942 3
0 1 12 1093.77 211.754 2
0 1 13 80.8749 10.6020 2
0 1 13 61.6113 56.6746 3
0 1 14 18.5604 61.1460 2
0 1 14-17.4890 41.8076 3
0 1 15 10.1325 41.6085 2
0 1 16 8.19063 52.7404 2
0 1 17 13.9516 80.6725 2
0 1 18 90.6798 133.893 2
0 1 19 3.48047 86.1397 2
0 -2 20 54.5126 75.2651 1
0 -2 19-94.8165 162.862 1
0 -2 19 263.370 141.971 2
0 -2 18 71.0882 81.0772 1
0 -2 18 4.76090 84.9563 2
0 -2 17 419.921 185.560 1
0 -2 17 217.405 147.527 2
0 -2 16-21.0120 105.113 3
0 -2 16 74.8095 59.6968 2
0 -2 16-5.99525 73.9793 1
0 -2 15 694.712 238.222 3
0 -2 15 414.092 166.133 2
0 -2 15 498.464 189.910 1
0 -2 14-51.8202 70.0173 3
0 -2 14 7.84091 31.0367 2
0 -2 14 7.55931 15.5886 1
0 -2 13 229.296 117.780 3
0 -2 13 77.2846 47.7653 2
0 -2 12 412.554 152.685 3
0 -2 12 423.337 135.341 2
0 -2 11 430.771 165.423 3
0 -2 11 307.422 118.774 2
0 -2 10 70.8108 43.0052 3
0 -2 10 91.8291 64.7296 2
0 -2 9 66.5107 71.3845 3
0 -2 8 309.623 110.812 3
0 -2 7 6238.45 445.620 3
0 -2 6 2104.09 233.789 3
0 -2 5 29986.9 818.245 3
0 -2 5 26780.8 697.160 1
0 -2 4 1452.49 174.063 3
0 -2 4 1496.15 147.702 1
0 -2 3 23372.9 604.909 3
0 -2 3 21550.6 490.598 1
0 2 -3 20948.4 507.315 1
0 -2 2 29461.7 612.284 3
0 2 -2 27932.1 504.234 1
0 -2 2 27594.3 472.535 1
0 2 -1 41554.7 662.950 2
0 -2 1 42509.7 685.949 2
0 -2 1 38976.5 483.473 1
0 -2 1 40987.5 647.980 3
0 -2 0 15720.7 400.636 2
0 2 0 15455.6 392.868 2
0 -2 0 15022.6 337.998 3
0 2 0 14406.3 331.874 3
0 2 0 16885.6 349.615 1
0 -2 0 17147.8 359.345 1
0 -2 -1 29812.7 577.609 2
0 2 1 29236.6 566.923 2
0 2 1 31506.3 564.425 1
0 2 2 477.014 79.0850 2
0 -2 -2 591.524 90.1225 2
0 -2 -3 20022.7 567.582 2
0 2 3 18717.6 530.305 2
0 -2 -4 4954.36 312.603 2
0 2 4 4544.19 278.481 2
0 2 5 568.607 108.348 2
0 2 6 7563.97 416.965 2
0 2 6 7104.62 290.928 3
0 2 7 56.9781 46.0220 2
0 2 7 73.2257 53.3458 3
0 2 8 873.806 127.953 3
0 2 8 846.121 153.116 2
0 2 9 254.465 88.1863 2
0 2 9 199.983 59.6559 3
0 2 10 124.355 52.8980 2
0 2 10 189.101 78.3840 3
0 2 11 561.298 133.692 2
0 2 11 441.936 100.695 3
0 2 12 66.7564 40.0787 2
0 2 12 57.8142 58.7118 3
0 2 13 458.382 146.710 2
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0 2 18 0.32176 47.1245 2
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0 -3 19-164.217 112.641 2
0 -3 19-23.4595 43.2617 1
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0 -3 17 14.0982 48.7673 3
0 -3 17 70.3761 90.1514 2
0 -3 17-95.1862 116.582 1
0 -3 16 313.651 167.787 3
0 -3 16 294.065 157.878 2
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0 -3 15 85.1702 99.3666 1
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0 -3 13 314.205 154.884 3
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0 -3 13 604.195 179.940 1
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0 -3 11 62.0315 61.4790 1
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0 -3 10 777.213 186.910 1
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0 -3 9 2685.35 317.593 1
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0 -3 7 7746.25 510.715 3
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0 -3 6 8356.12 501.678 3
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0 -3 5 32522.8 911.718 3
0 -3 5 30445.6 754.688 1
0 -3 4 2312.83 232.955 3
0 3 -4 2111.96 191.240 1
0 -3 4 2109.22 179.587 1
0 3 -3 356.282 71.7712 1
0 -3 3 367.234 67.6308 1
0 -3 3 326.163 78.8486 3
0 -3 2 6956.55 356.778 2
0 -3 2 5760.40 237.247 1
0 -3 2 6014.08 324.450 3
0 3 -2 5708.63 247.170 1
0 -3 1 3601.46 240.710 2
0 3 -1 3271.23 223.265 2
0 3 -1 2951.92 168.008 1
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0 -3 1 3117.85 212.385 3
0 3 0 21369.1 571.864 2
0 -3 0 21687.7 571.031 2
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0 -3 0 23603.2 521.079 1
0 -3 0 21487.5 502.023 3
0 3 0 20517.2 486.368 3
0 -3 -1 2449.93 203.318 2
0 3 1 2176.55 181.419 2
0 3 1 2199.81 172.039 1
0 3 1 1968.99 133.031 3
0 -3 -1 2164.52 135.947 3
0 3 2 13874.5 486.206 1
0 3 2 13059.7 474.617 2
0 -3 -2 14755.3 521.429 2
0 -3 -2 11163.4 234.714 3
0 3 3 42.0368 34.9436 2
0 -3 -3 42.6574 40.1815 2
0 3 4 14423.9 547.787 2
0 -3 -4 14153.6 578.771 2
0 3 5 3660.60 297.171 2
0 3 6 18.5201 15.6911 3
0 3 6 13.0151 0.93611 3
0 3 6 33.3103 20.8075 2
0 3 7 2919.42 153.639 3
0 3 7 2184.93 108.898 3
0 3 8 453.860 120.006 2
0 3 8 393.314 62.4280 3
0 3 9 528.800 138.698 2
0 3 9 356.939 63.5559 3
0 3 10 77.5505 54.9036 2
0 3 10-6.78129 26.1069 3
0 3 11 5.49605 33.8654 2
0 3 11 3.28749 12.7207 3
0 3 12 22.8829 17.7765 2
0 3 12 51.4593 22.5433 3
0 3 13 8.24319 57.6993 2
0 3 14-13.6252 42.3387 2
0 3 15 121.607 95.8723 2
0 3 16-55.6454 58.0773 2
0 3 17 130.670 92.6347 2
0 3 18 33.5949 109.644 2
0 -4 19 0.34908 37.7912 2
0 -4 19 425.702 214.007 1
0 -4 18 551.394 262.487 3
0 -4 18 231.354 189.242 2
0 -4 18 652.046 255.785 1
0 -4 17 9.05415 69.0687 3
0 -4 17 120.449 114.899 2
0 -4 17 245.282 151.192 1
0 -4 16 415.005 238.250 3
0 -4 16 189.828 111.890 2
0 -4 16 165.783 97.4062 1
0 -4 15-25.2379 62.4538 3
0 -4 15 28.1032 44.0703 2
0 -4 15 124.285 137.538 1
0 -4 14 108.169 48.9912 3
0 -4 14 130.938 96.9097 2
0 -4 14 283.390 150.806 1
0 -4 13 305.010 126.530 1
0 -4 13 225.012 151.455 3
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0 -4 12 31.4923 102.353 3
0 -4 11 66.1152 63.9146 1
0 -4 11-17.9350 92.2418 3
0 -4 10 900.204 187.048 1
0 -4 10 1075.74 252.115 3
0 -4 9 6841.56 504.628 1
0 -4 9 6986.35 581.707 3
0 -4 8 1.97202 28.2582 1
0 -4 8 61.7964 30.7607 3
0 -4 7 1081.35 207.851 3
0 -4 7 1309.68 193.775 1
0 -4 6 7389.87 496.304 3
0 -4 6 6679.12 387.507 1
0 -4 5 4352.27 358.903 3
0 4 -5 3939.00 299.944 1
0 -4 5 3861.55 266.513 1
0 -4 4 29271.2 675.853 1
0 4 -4 30012.1 746.714 1
0 -4 3 148.536 44.0537 1
0 -4 3 195.455 68.6073 3
0 -4 3 154.963 56.2895 2
0 4 -3 171.414 50.5355 1
0 4 -2 25600.0 747.820 2
0 4 -2 25218.8 596.821 1
0 -4 2 26378.4 586.349 1
0 -4 2 25775.5 750.191 3
0 -4 1 11.6913 15.1804 3
0 4 -1 11.7624 29.4810 2
0 -4 1 62.5195 44.1356 2
0 4 -1 37.8834 13.6837 1
0 -4 1 55.6794 28.7519 1
0 -4 0 19404.6 640.260 2
0 4 0 19535.1 628.851 2
0 4 0 20339.1 552.098 1
0 -4 0 20833.8 574.639 1
0 -4 0 19837.6 553.857 3
0 -4 -1 131.001 35.1662 3
0 4 1 209.236 70.4047 2
0 4 1 156.665 52.1600 1
0 -4 -1 215.631 69.0777 2
0 4 2 7190.57 392.965 2
0 -4 -2 7719.85 426.602 2
0 4 2 6025.78 340.001 1
0 -4 -2 6124.47 231.925 3
0 4 3 5669.13 354.651 1
0 -4 -3 6073.22 181.001 3
0 4 4 8949.40 477.525 2
0 4 5 7656.47 455.438 2
0 4 6 734.539 147.675 2
0 4 7 1939.71 243.264 2
0 4 8 544.746 141.911 2
0 4 9-66.4124 62.8486 2
0 4 10 431.038 43.9598 3
0 4 10 454.380 53.1339 3
0 4 11 163.653 105.254 2
0 4 12 1059.44 210.390 2
0 4 13 18.1794 64.2396 2
0 4 14 219.573 120.043 2
0 4 15 75.6856 100.922 2
0 4 16 170.555 105.141 2
0 4 17 33.9944 111.121 2
0 -5 19 13.1076 86.8971 2
0 -5 19 241.476 173.457 3
0 -5 18 1.58686 22.2479 3
0 -5 18-48.0196 58.1106 2
0 -5 18 45.7549 83.5943 1
0 -5 17 539.164 245.909 3
0 -5 17 210.488 124.966 2
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0 -5 16 164.167 118.671 3
0 -5 16 60.5348 78.3475 2
0 -5 16-179.344 129.062 1
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0 -5 15-30.4846 71.7575 2
0 -5 15 139.995 85.7000 1
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0 -5 13 1261.90 280.172 1
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0 -5 12 325.453 153.998 1
0 -5 12 307.400 169.803 3
0 -5 11 2130.15 327.985 1
0 -5 11 1836.44 333.907 3
0 -5 10 2482.23 339.377 1
0 -5 10 1986.04 350.707 3
0 -5 9 42.1360 47.5910 1
0 -5 9-27.1559 44.0605 3
0 -5 8 7306.45 587.224 3
0 -5 8 7249.61 468.839 1
0 -5 7 1935.04 284.251 3
0 -5 7 1873.14 216.038 1
0 -5 6 5100.38 439.515 3
0 5 -6 4725.97 364.009 1
0 -5 6 4691.19 319.321 1
0 -5 5 11834.3 462.591 1
0 5 -5 12490.6 535.431 1
0 -5 4 3801.68 259.709 1
0 -5 4 4190.08 365.376 3
0 5 -4 3643.60 260.603 1
0 -5 3 3918.99 346.212 2
0 -5 3 3326.55 234.213 1
0 -5 3 3717.35 324.098 3
0 5 -3 3294.11 241.926 1
0 -5 2 89.8398 8.34359 3
0 5 -2 47.4711 33.4601 2
0 -5 2 108.101 55.1349 2
0 5 -2 133.598 46.1829 1
0 -5 2 102.174 37.0623 1
0 -5 1 26920.8 866.547 2
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0 5 -1 24168.3 662.056 1
0 -5 1 24993.2 690.698 1
0 -5 1 25127.3 753.548 3
0 -5 0 267.208 94.0220 2
0 -5 0 211.381 70.7711 1
0 -5 0 176.776 51.4777 3
0 5 0 247.786 77.1318 2
0 5 0 170.777 58.4726 1
0 -5 -1 14686.3 489.409 3
0 5 1 15561.6 646.296 2
0 5 1 13676.3 527.947 1
0 5 2-24.0655 57.4473 2
0 -5 -2-20.6671 20.7323 3
0 -5 -3 13022.9 349.326 3
0 5 3 15831.4 659.575 2
0 -5 -4 109.597 23.2347 3
0 5 4 116.724 47.3303 2
0 5 5 554.448 127.159 2
0 5 6 76.6119 18.5457 2
0 5 7-72.4827 77.3278 2
0 5 8 1036.70 200.419 2
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0 5 10 11.6718 43.2985 2
0 5 11 5.57467 32.7014 2
0 5 12 383.714 138.245 2
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0 5 14 68.0520 50.2344 2
0 5 15 133.971 103.369 2
0 5 16 23.2670 74.0304 2
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14 -10 -2-76.6504 88.8852 1
14 -10 -1 81.3242 118.482 1
14 -10 0 145.307 129.063 1
14 -10 1 94.7008 94.3558 1
14 -10 2 393.271 215.815 1
14 -10 3-80.2184 135.340 1
14 -10 4-5.01912 35.7945 1
-14 9 10-183.133 116.439 3
14 -9 -8 65.4306 105.485 1
14 -9 -7 108.753 106.047 1
14 -9 -6-90.7996 91.0329 1
14 -9 -5 106.872 114.792 1
14 -9 -4-41.8010 80.6189 1
14 -9 -3-37.1133 81.1410 1
14 -9 -2 20.9854 81.4065 1
14 -9 -1 39.2935 14.0491 1
14 -9 0-70.6627 108.448 1
14 -9 1 370.618 184.937 1
14 -9 2-112.135 89.6816 1
14 -9 3 335.514 210.651 1
14 -9 4-215.154 155.379 1
-14 8 11 0.32861 52.6309 3
-14 8 10 15.8785 35.8776 3
-14 8 9 11.0062 52.4093 3
-14 8 8 43.3208 70.6620 3
-14 8 7-179.088 117.124 3
14 -8 -7-8.74488 37.1545 1
14 -8 -6 33.2647 79.6939 1
-14 8 6-272.347 142.037 3
14 -8 -5-37.1239 86.0764 1
14 -8 -4 194.780 147.682 1
14 -8 -3 40.7096 72.6530 1
14 -8 -2-0.38430 39.1785 1
14 -8 -1 70.9455 62.0278 1
14 -8 0 68.2755 92.4017 1
14 -8 1 51.5851 84.7864 1
14 -8 2 19.1801 70.9428 1
14 -8 3 59.9585 85.9331 1
14 -8 4-14.2886 88.3357 1
14 -8 5 130.525 131.377 1
-14 7 12-57.3595 60.0144 3
-14 7 11 12.7402 43.9103 3
-14 7 10-141.171 97.7735 3
-14 7 9 30.7917 60.5203 3
-14 7 8 53.0149 101.302 3
-14 7 7-138.860 101.855 3
14 -7 -6-9.81118 76.4026 1
-14 7 6 78.8332 65.2723 3
14 -7 -5-22.9115 28.3130 1
-14 7 5 69.5452 117.879 3
14 -7 -4 125.190 106.178 1
-14 7 4 18.7008 75.3117 3
14 -7 -3 158.016 112.207 1
14 -7 -2 52.4427 74.2713 1
14 -7 -1 120.034 94.0421 1
14 -7 0 216.813 143.628 1
14 -7 1-84.0980 97.1849 1
14 -7 2 329.347 195.872 1
14 -7 3-36.9565 117.009 1
14 -7 4 563.597 287.042 1
14 -7 5 94.2138 49.2600 1
-14 6 11-64.3122 62.2534 3
-14 6 10 20.8747 29.8460 3
-14 6 9 29.5023 65.8755 3
-14 6 8 37.4170 74.7495 3
-14 6 7 31.4039 74.4261 3
-14 6 6 0.32657 38.8498 3
-14 6 5 58.5945 107.552 3
14 -6 -4 29.0686 45.5647 1
-14 6 4 6.87495 19.7975 3
14 -6 -3 43.9434 66.7511 1
-14 6 3 2.04951 17.5960 3
14 -6 -2 117.483 93.4986 1
-14 6 2 156.469 87.3043 3
14 -6 -1 30.1584 60.1151 1
14 -6 0-2.64122 74.6480 1
14 -6 1 194.283 150.667 1
14 -6 2 133.266 115.107 1
14 -6 3 520.615 265.641 1
14 -6 4-143.987 183.183 1
14 -6 5 255.056 191.725 1
-14 5 11 0.27541 36.6313 3
-14 5 10 0.27809 24.4653 3
-14 5 9-111.590 83.3877 3
-14 5 8 68.2196 96.4479 3
-14 5 7 2.32733 56.7359 3
-14 5 6 49.1986 91.4510 3
-14 5 5-299.365 145.977 3
-14 5 4 7.46665 16.7388 3
-14 5 3 46.3252 56.6905 3
14 -5 -2 74.1232 74.7339 1
-14 5 2-92.9531 84.9115 3
14 -5 -1 307.147 164.537 1
-14 5 1 158.570 129.581 3
14 -5 0 24.0159 50.0552 1
14 -5 1 276.802 170.859 1
14 -5 2 8.70046 42.5235 1
14 -5 3 496.587 244.700 1
14 -5 4 121.906 161.470 1
14 -5 5 146.108 134.486 1
14 -5 6 84.3535 104.782 1
-14 4 10 29.7033 91.7753 3
-14 4 9-101.636 81.0183 3
-14 4 8 74.9725 80.4984 3
-14 4 7-55.9523 60.5219 3
-14 4 6-259.790 131.277 3
-14 4 5-14.1584 29.9584 3
-14 4 4 14.7796 11.7032 3
-14 4 3 24.3740 33.9538 3
-14 4 2 19.6795 34.7007 3
-14 4 1 162.573 150.160 3
14 -4 0 280.864 159.131 1
-14 4 0 132.772 119.866 3
14 -4 1-62.7662 107.191 1
14 -4 2 526.127 249.798 1
14 -4 3-631.423 272.419 1
14 -4 4 652.866 290.783 1
14 -4 5-17.7084 47.2960 1
14 -4 6-198.142 237.904 1
-14 3 8 75.2868 112.391 3
-14 3 7 81.5121 95.8241 3
-14 3 6 118.981 122.893 3
-14 3 5 110.345 103.295 3
-14 3 4 45.7364 67.9307 3
-14 3 3 58.9711 81.7323 3
-14 3 2 169.724 126.313 3
-14 3 1 6.61264 49.7585 3
-14 3 0 94.7737 57.1055 3
-14 3 -1 87.2942 150.641 3
14 -3 2 123.146 126.264 1
14 -3 3 354.463 198.899 1
14 -3 4-64.2540 88.7149 1
14 -3 5 97.7303 112.460 1
-14 2 7-136.831 99.5223 3
-14 2 6-93.9297 83.0300 3
-14 2 5-0.33214 4.93907 3
-14 2 4-49.6939 60.5390 3
-14 2 3 60.6653 70.2258 3
-14 2 2 54.7588 117.282 3
-14 2 1 131.981 124.142 3
-14 2 0 34.9208 131.320 3
-14 2 -1 61.4190 47.0437 3
-14 1 4 30.5643 67.2666 3
-14 1 3 16.7947 37.5738 3
-14 1 2 80.8548 112.897 3
-14 1 1 37.9345 86.4222 3
-14 1 0-163.375 126.132 3
15 -11 -6 73.0956 101.084 1
15 -11 -5 12.1537 28.6607 1
15 -11 -4 33.5048 65.4537 1
15 -11 -3-7.70195 37.8779 1
15 -11 -2-154.344 130.568 1
15 -10 -6-186.416 136.738 1
15 -10 -5-20.7100 75.0973 1
15 -10 -4-10.1001 87.6114 1
15 -10 -3 118.820 119.312 1
15 -10 -2 277.909 196.082 1
15 -10 -1 157.458 131.082 1
15 -10 0 227.955 175.601 1
15 -10 1-123.331 147.188 1
15 -9 -6 164.177 121.407 1
15 -9 -5 273.520 158.842 1
15 -9 -4 45.1711 80.3187 1
15 -9 -3 421.232 188.927 1
15 -9 -2-17.5810 89.6165 1
15 -9 -1 265.962 172.985 1
15 -9 0-218.015 151.323 1
15 -9 1 257.158 192.760 1
15 -9 2-5.09848 72.3247 1
15 -8 -4-149.291 112.416 1
15 -8 -3 74.0826 93.6481 1
15 -8 -2-47.7597 68.4516 1
15 -8 -1 140.162 108.689 1
15 -8 0 289.343 195.205 1
15 -8 1 34.9939 95.3866 1
15 -8 2 137.844 95.5799 1
15 -7 -3-184.428 122.896 1
15 -7 -2 344.533 186.014 1
15 -7 -1 84.0988 86.9211 1
15 -7 0 171.829 136.205 1
15 -7 1 119.062 150.685 1
15 -7 2 284.983 199.461 1
15 -7 3-177.703 148.186 1
15 -6 -1 20.8130 25.7873 1
15 -6 0 74.4637 90.1802 1
15 -6 1 461.428 217.311 1
15 -6 2-68.1578 92.1963 1
15 -6 3 198.911 138.921 1
15 -5 2 51.4951 111.877 1
0 0 0 0.00 0.00 0
TITL AK_Ru_29dmphen_20221011_autored in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 11.765689 14.103288 14.972815 94.1410 97.3810 111.9570
ZERR 2.00 0.001540 0.001599 0.001603 0.0090 0.0098 0.0114
LATT 1
SFAC C H N O F P Ru
UNIT 90.00 86.00 4.00 2.00 12.00 6.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 51839
_shelx_res_file
;
shelx.res created by SHELXL-2014/7
TITL SIR92 run in space group P -1
CELL 0.71073 11.7657 14.1033 14.9728 94.141 97.381 111.957
ZERR 2.00 0.0015 0.0016 0.0016 0.009 0.010 0.011
LATT 1
SFAC C H N O F P RU
UNIT 102 86 4 2 12 6 2
MERG 2
FMAP 2
PLAN 10
OMIT -2 50
ACTA
BOND $H
DELU 0.01 0.01 C2 C16
DELU 0.01 0.01 C4 C12
DELU 0.01 0.01 C7 C14
DELU 0.01 0.01 C9 C15
DELU 0.01 0.01 C5 C6
DELU 0.01 0.01 P3 F3A
DELU 0.01 0.01 P3 F5A
DELU 0.01 0.01 C9 N10
DELU 0.01 0.01 C43 C44
DELU 0.01 0.01 C73 C74
DELU 0.01 0.01 C83 C84
CONF
L.S. 50
TEMP 25.00
WGHT 0.127500
FVAR 1.41444 0.55347
C2 1 0.854967 0.269275 0.905469 11.00000 0.08384 0.10192 =
0.06439 0.03200 0.01423 0.03102
C3 1 0.816945 0.191318 0.958990 11.00000 0.09984 0.13206 =
0.09966 0.06486 0.02324 0.02589
AFIX 43
H3 2 0.809758 0.205806 1.019102 11.00000 -1.50000
AFIX 0
C4 1 0.789563 0.090613 0.921301 11.00000 0.08921 0.11316 =
0.12061 0.08997 0.02112 0.02709
AFIX 43
H4 2 0.760081 0.037583 0.956371 11.00000 -1.50000
AFIX 0
C5 1 0.782851 -0.031718 0.797527 11.00000 0.11712 0.08108 =
0.19165 0.08309 0.01611 0.03047
AFIX 43
H5 2 0.755320 -0.086131 0.831473 11.00000 -1.50000
AFIX 0
C6 1 0.801257 -0.050506 0.711891 11.00000 0.12843 0.04771 =
0.19937 0.03675 -0.00573 0.02528
AFIX 43
H6 2 0.789575 -0.117260 0.689304 11.00000 -1.50000
AFIX 0
C7 1 0.858585 0.011814 0.567920 11.00000 0.13161 0.07761 =
0.12506 -0.02937 -0.00404 0.04392
AFIX 43
H7 2 0.850650 -0.053306 0.543452 11.00000 -1.50000
AFIX 0
C8 1 0.890305 0.089984 0.518219 11.00000 0.12051 0.07600 =
0.12009 -0.01768 0.00699 0.03415
AFIX 43
H8 2 0.903568 0.078291 0.459244 11.00000 -1.50000
AFIX 0
C9 1 0.903991 0.189801 0.553652 11.00000 0.08550 0.09608 =
0.07418 -0.00058 0.00162 0.04327
C11 1 0.842419 0.150657 0.783677 11.00000 0.05517 0.06089 =
0.09419 0.03959 0.00897 0.01350
C12 1 0.804240 0.067039 0.835595 11.00000 0.07100 0.09272 =
0.11978 0.06684 0.02033 0.02301
C13 1 0.857630 0.127689 0.693405 11.00000 0.06734 0.04651 =
0.09592 0.01768 -0.00731 0.02531
C14 1 0.837425 0.027550 0.656045 11.00000 0.09111 0.04791 =
0.13159 0.01296 -0.00024 0.02804
C15 1 0.934901 0.273703 0.494778 11.00000 0.09464 0.13922 =
0.07198 0.03521 0.01954 0.02991
C16 1 0.884596 0.378976 0.946119 11.00000 0.12513 0.12578 =
0.07118 -0.00853 0.02077 0.05780
C21 1 0.981740 0.452604 0.646960 11.00000 0.09130 0.06586 =
0.07391 0.02532 0.01357 0.03008
C31 1 0.707896 0.471282 0.679210 11.00000 0.05780 0.05280 =
0.06968 0.02667 0.00398 0.02311
C32 1 0.803196 0.566138 0.709273 11.00000 0.06792 0.04999 =
0.06918 0.02280 0.01219 0.02266
AFIX 43
H32 2 0.882774 0.569496 0.729938 11.00000 -1.50000
AFIX 0
C33 1 0.781801 0.656094 0.709036 11.00000 0.08822 0.04494 =
0.07962 0.01907 0.01232 0.01315
AFIX 43
H33 2 0.846847 0.719423 0.729150 11.00000 -1.50000
AFIX 0
C34 1 0.667200 0.651991 0.679785 11.00000 0.07841 0.04907 =
0.08798 0.02892 0.02138 0.03193
AFIX 43
H34 2 0.653187 0.712700 0.680683 11.00000 -1.50000
AFIX 0
C35 1 0.572035 0.561057 0.649096 11.00000 0.07550 0.05896 =
0.09353 0.02931 0.01834 0.03615
AFIX 43
H35 2 0.492863 0.558852 0.628867 11.00000 -1.50000
AFIX 0
C36 1 0.593744 0.470553 0.648063 11.00000 0.06216 0.05036 =
0.09350 0.01954 0.01631 0.01332
AFIX 43
H36 2 0.528556 0.408006 0.625510 11.00000 -1.50000
AFIX 0
C41 1 0.620483 0.288874 0.757813 11.00000 0.05581 0.06701 =
0.06554 0.02594 0.00551 0.01458
C42 1 0.583019 0.345392 0.819813 11.00000 0.08674 0.09124 =
0.07621 0.02804 0.02134 0.02542
AFIX 43
H42 2 0.609766 0.416304 0.819507 11.00000 -1.50000
AFIX 0
C43 1 0.509030 0.301248 0.880722 11.00000 0.11836 0.13607 =
0.08605 0.05048 0.04748 0.05307
AFIX 43
H43 2 0.488148 0.341755 0.922176 11.00000 -1.50000
AFIX 0
C44 1 0.466939 0.199255 0.880150 11.00000 0.08324 0.15824 =
0.11490 0.08841 0.03871 0.03556
AFIX 43
H44 2 0.413987 0.168393 0.920050 11.00000 -1.50000
AFIX 0
C45 1 0.501063 0.138946 0.821009 11.00000 0.09269 0.08458 =
0.13018 0.05580 0.01698 0.00898
AFIX 43
H45 2 0.472026 0.068030 0.821930 11.00000 -1.50000
AFIX 0
C46 1 0.577336 0.183129 0.761158 11.00000 0.07841 0.05988 =
0.11548 0.04903 0.02069 0.00609
AFIX 43
H46 2 0.600720 0.142003 0.722152 11.00000 -1.50000
AFIX 0
C51 1 0.653925 0.286923 0.568328 11.00000 0.06509 0.05127 =
0.07146 0.01591 0.00618 0.02161
C52 1 0.574609 0.186090 0.545260 11.00000 0.16410 0.06406 =
0.09061 0.01343 0.00143 0.01202
AFIX 43
H52 2 0.548732 0.145713 0.590942 11.00000 -1.50000
AFIX 0
C53 1 0.530902 0.141683 0.453182 11.00000 0.24461 0.08999 =
0.07530 -0.03103 0.00305 0.00272
AFIX 43
H53 2 0.477497 0.072727 0.438840 11.00000 -1.50000
AFIX 0
C54 1 0.567958 0.201240 0.384913 11.00000 0.14853 0.11361 =
0.06998 -0.02470 -0.02976 0.05095
AFIX 43
H54 2 0.544340 0.171806 0.324412 11.00000 -1.50000
AFIX 0
C55 1 0.636499 0.299299 0.406285 11.00000 0.14083 0.11196 =
0.06185 0.01303 -0.00596 0.07387
AFIX 43
H55 2 0.656942 0.340623 0.360404 11.00000 -1.50000
AFIX 0
C56 1 0.679431 0.342997 0.496367 11.00000 0.11130 0.07883 =
0.06945 0.02089 -0.00584 0.03502
AFIX 43
H56 2 0.727603 0.413297 0.508814 11.00000 -1.50000
AFIX 0
C61 1 1.252136 0.511950 0.806497 11.00000 0.05944 0.04194 =
0.05854 0.01272 0.00597 0.01876
C62 1 1.377055 0.529577 0.825764 11.00000 0.05397 0.07665 =
0.08886 0.01935 0.01949 0.01735
AFIX 43
H62 2 1.402009 0.474427 0.820702 11.00000 -1.50000
AFIX 0
C63 1 1.465281 0.628601 0.852519 11.00000 0.04847 0.07713 =
0.09776 0.00764 -0.00410 0.00084
AFIX 43
H63 2 1.548752 0.639239 0.867187 11.00000 -1.50000
AFIX 0
C64 1 1.431069 0.709496 0.857436 11.00000 0.09300 0.06468 =
0.08474 0.01497 0.01032 0.01175
AFIX 43
H64 2 1.491618 0.775545 0.875099 11.00000 -1.50000
AFIX 0
C65 1 1.310657 0.696874 0.837272 11.00000 0.08999 0.05564 =
0.08734 0.00226 0.01524 0.01998
AFIX 43
H65 2 1.288260 0.753516 0.840310 11.00000 -1.50000
AFIX 0
C66 1 1.220913 0.597865 0.811931 11.00000 0.07670 0.06155 =
0.06411 0.01360 0.01086 0.02231
AFIX 43
H66 2 1.137818 0.588720 0.798238 11.00000 -1.50000
AFIX 0
C71 1 1.159098 0.326666 0.881800 11.00000 0.05901 0.04858 =
0.05466 0.01162 0.00457 0.01843
C72 1 1.121451 0.220424 0.882439 11.00000 0.05487 0.06819 =
0.06985 0.03152 0.00812 0.02309
AFIX 43
H72 2 1.093781 0.176547 0.827850 11.00000 -1.50000
AFIX 0
C73 1 1.124985 0.180281 0.963040 11.00000 0.09888 0.05960 =
0.08166 0.02294 0.00653 0.03231
AFIX 43
H73 2 1.100811 0.109400 0.962162 11.00000 -1.50000
AFIX 0
C74 1 1.162698 0.241305 1.043375 11.00000 0.10056 0.09936 =
0.07348 0.03824 0.00699 0.04432
AFIX 43
H74 2 1.162194 0.212417 1.097301 11.00000 -1.50000
AFIX 0
C75 1 1.202765 0.348591 1.045543 11.00000 0.10674 0.08902 =
0.06291 0.01958 0.00581 0.03752
AFIX 43
H75 2 1.230432 0.391850 1.100476 11.00000 -1.50000
AFIX 0
C76 1 1.200050 0.388526 0.963572 11.00000 0.08411 0.07869 =
0.05453 0.03043 0.00980 0.03131
AFIX 43
H76 2 1.226921 0.459577 0.964270 11.00000 -1.50000
AFIX 0
C81 1 1.208222 0.331022 0.693273 11.00000 0.05517 0.04856 =
0.05947 0.01913 0.00407 0.02030
C82 1 1.226621 0.385235 0.617953 11.00000 0.09252 0.07355 =
0.05824 0.01867 0.01483 0.04154
AFIX 43
H82 2 1.209306 0.444230 0.615264 11.00000 -1.50000
AFIX 0
C83 1 1.271137 0.348635 0.547914 11.00000 0.08125 0.08266 =
0.05875 0.01246 0.02461 0.02926
AFIX 43
H83 2 1.282107 0.383096 0.497041 11.00000 -1.50000
AFIX 0
C84 1 1.299150 0.264588 0.551008 11.00000 0.07535 0.07088 =
0.07983 -0.00040 0.01885 0.02975
AFIX 43
H84 2 1.328577 0.241136 0.502834 11.00000 -1.50000
AFIX 0
C85 1 1.283882 0.214693 0.625225 11.00000 0.07993 0.06730 =
0.09348 0.00348 0.01689 0.03646
AFIX 43
H85 2 1.303050 0.156558 0.627657 11.00000 -1.50000
AFIX 0
C86 1 1.241053 0.247953 0.696291 11.00000 0.08340 0.05728 =
0.07586 0.02165 0.01702 0.03121
AFIX 43
H86 2 1.234046 0.213816 0.747440 11.00000 -1.50000
AFIX 0
N1 3 0.866400 0.245661 0.817571 11.00000 0.06604 0.06302 =
0.06805 0.02353 0.00982 0.01914
N10 3 0.892529 0.209154 0.641069 11.00000 0.06034 0.06489 =
0.05751 0.01357 0.00511 0.02492
O22 4 1.020614 0.520321 0.604272 11.00000 0.12991 0.09033 =
0.09831 0.05402 0.03103 0.04153
P1 6 0.727076 0.349693 0.681755 11.00000 0.05204 0.04314 =
0.05993 0.01836 0.00487 0.01707
P2 6 1.137065 0.379986 0.776801 11.00000 0.05410 0.04880 =
0.04959 0.01765 0.00694 0.02140
RU1 7 0.929084 0.356202 0.724471 11.00000 0.05893 0.04533 =
0.05738 0.01818 0.00810 0.01853
H1 2 0.944988 0.448816 0.808441 11.00000 -1.50000
F1 5 0.030804 -0.119676 0.697766 11.00000 0.12101 0.16112 =
0.11592 0.02922 -0.00259 0.03796
F2 5 0.246580 -0.065274 0.862080 11.00000 0.12278 0.13755 =
0.10753 0.04574 -0.00659 0.00321
PART 1
F3A 5 0.036214 -0.090243 0.847367 21.00000 0.10302 0.17515 =
0.09966 0.05959 0.03587 0.03959
F4A 5 0.094896 -0.189003 0.821097 21.00000 0.20613 0.13935 =
0.18302 0.12814 0.04686 0.04950
F5A 5 0.224281 -0.111811 0.724246 21.00000 0.24616 0.29256 =
0.15728 -0.00014 0.04347 0.21117
F6A 5 0.186725 0.026431 0.763680 21.00000 0.11319 0.07889 =
0.16523 0.08603 0.04556 0.02299
PART 2
F3B 5 0.056629 -0.066119 0.829728 -21.00000 0.20446 0.23478 =
0.27537 0.04984 0.18389 0.07791
F4B 5 0.100102 -0.208284 0.774623 -21.00000 0.10399 0.02378 =
0.36307 -0.02698 -0.04769 0.00502
F5B 5 0.229827 -0.074048 0.716263 -21.00000 0.06379 0.35914 =
0.10101 0.02615 0.02822 0.04220
F6B 5 0.154472 0.014316 0.796365 -21.00000 0.25077 0.05810 =
0.43777 0.03463 0.22820 0.03815
PART 0
P3 6 0.139217 -0.088960 0.780748 11.00000 0.09872 0.07009 =
0.08703 0.02675 0.01324 0.02672
HKLF 4
REM SIR92 run in space group P -1
REM R1 = 0.0856 for 4527 Fo > 4sig(Fo) and 0.1320 for all 7976 data
REM 617 parameters refined using 11 restraints
END
WGHT 0.1162 0.0000
REM Highest difference peak 1.080, deepest hole -1.728, 1-sigma level 0.121
Q1 1 0.8836 0.3704 0.7931 11.00000 0.05 0.95
Q2 1 0.8420 0.2611 0.6819 11.00000 0.05 0.81
Q3 1 0.9797 0.3311 0.6554 11.00000 0.05 0.80
Q4 1 0.8785 0.4468 0.7461 11.00000 0.05 0.76
Q5 1 1.0506 0.3842 0.7169 11.00000 0.05 0.75
Q6 1 0.8059 0.3367 0.7209 11.00000 0.05 0.74
Q7 1 0.9490 0.4976 0.8851 11.00000 0.05 0.71
Q8 1 0.9809 0.2636 0.6995 11.00000 0.05 0.58
Q9 1 1.0173 0.3793 0.7990 11.00000 0.05 0.50
Q10 1 1.1942 0.3629 0.7204 11.00000 0.05 0.45
;
_shelx_res_checksum 15745
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C C2 0.8550(8) 0.2693(8) 0.9055(6) 0.084(3) Uani d 1 . .
C C3 0.8169(10) 0.1913(10) 0.9590(8) 0.113(4) Uani d 1 . .
H H3 0.8098 0.2058 1.0191 0.169 Uiso calc 1 . .
C C4 0.7896(10) 0.0906(10) 0.9213(9) 0.107(4) Uani d 1 . .
H H4 0.7601 0.0376 0.9564 0.160 Uiso calc 1 . .
C C5 0.7829(12) -0.0317(10) 0.7975(11) 0.130(5) Uani d 1 . .
H H5 0.7553 -0.0861 0.8315 0.195 Uiso calc 1 . .
C C6 0.8013(12) -0.0505(8) 0.7119(11) 0.130(5) Uani d 1 . .
H H6 0.7896 -0.1173 0.6893 0.195 Uiso calc 1 . .
C C7 0.8586(11) 0.0118(9) 0.5679(9) 0.115(4) Uani d 1 . .
H H7 0.8507 -0.0533 0.5435 0.173 Uiso calc 1 . .
C C8 0.8903(10) 0.0900(8) 0.5182(9) 0.110(4) Uani d 1 . .
H H8 0.9036 0.0783 0.4592 0.164 Uiso calc 1 . .
C C9 0.9040(9) 0.1898(8) 0.5537(6) 0.085(2) Uani d 1 . .
C C11 0.8424(7) 0.1507(7) 0.7837(6) 0.072(2) Uani d 1 . .
C C12 0.8042(8) 0.0670(8) 0.8356(8) 0.094(3) Uani d 1 . .
C C13 0.8576(7) 0.1277(6) 0.6934(6) 0.071(2) Uani d 1 . .
C C14 0.8374(9) 0.0275(7) 0.6560(8) 0.092(3) Uani d 1 . .
C C15 0.9349(10) 0.2737(9) 0.4948(7) 0.105(3) Uani d 1 . .
C C16 0.8846(10) 0.3790(9) 0.9461(7) 0.105(3) Uani d 1 . .
C C21 0.9817(8) 0.4526(7) 0.6470(6) 0.076(2) Uani d 1 . .
C C31 0.7079(7) 0.4713(5) 0.6792(5) 0.0592(19) Uani d 1 . .
C C32 0.8032(7) 0.5661(6) 0.7093(5) 0.0616(19) Uani d 1 . .
H H32 0.8828 0.5695 0.7299 0.092 Uiso calc 1 . .
C C33 0.7818(8) 0.6561(6) 0.7090(6) 0.074(2) Uani d 1 . .
H H33 0.8468 0.7194 0.7292 0.111 Uiso calc 1 . .
C C34 0.6672(8) 0.6520(6) 0.6798(6) 0.068(2) Uani d 1 . .
H H34 0.6532 0.7127 0.6807 0.102 Uiso calc 1 . .
C C35 0.5720(8) 0.5611(6) 0.6491(6) 0.072(2) Uani d 1 . .
H H35 0.4929 0.5589 0.6289 0.107 Uiso calc 1 . .
C C36 0.5937(7) 0.4706(6) 0.6481(6) 0.070(2) Uani d 1 . .
H H36 0.5286 0.4080 0.6255 0.106 Uiso calc 1 . .
C C41 0.6205(7) 0.2889(6) 0.7578(5) 0.065(2) Uani d 1 . .
C C42 0.5830(8) 0.3454(8) 0.8198(6) 0.086(3) Uani d 1 . .
H H42 0.6098 0.4163 0.8195 0.129 Uiso calc 1 . .
C C43 0.5090(10) 0.3012(10) 0.8807(7) 0.108(4) Uani d 1 . .
H H43 0.4881 0.3418 0.9222 0.161 Uiso calc 1 . .
C C44 0.4669(10) 0.1993(11) 0.8802(9) 0.116(4) Uani d 1 . .
H H44 0.4140 0.1684 0.9201 0.174 Uiso calc 1 . .
C C45 0.5011(10) 0.1389(8) 0.8210(9) 0.108(4) Uani d 1 . .
H H45 0.4720 0.0680 0.8219 0.162 Uiso calc 1 . .
C C46 0.5773(8) 0.1831(7) 0.7612(7) 0.088(3) Uani d 1 . .
H H46 0.6007 0.1420 0.7222 0.132 Uiso calc 1 . .
C C51 0.6539(7) 0.2869(6) 0.5683(5) 0.063(2) Uani d 1 . .
C C52 0.5746(12) 0.1861(7) 0.5453(8) 0.118(4) Uani d 1 . .
H H52 0.5487 0.1457 0.5909 0.176 Uiso calc 1 . .
C C53 0.5309(14) 0.1417(10) 0.4532(8) 0.160(6) Uani d 1 . .
H H53 0.4775 0.0727 0.4388 0.239 Uiso calc 1 . .
C C54 0.5680(12) 0.2012(10) 0.3849(7) 0.117(4) Uani d 1 . .
H H54 0.5443 0.1718 0.3244 0.176 Uiso calc 1 . .
C C55 0.6365(11) 0.2993(9) 0.4063(6) 0.100(3) Uani d 1 . .
H H55 0.6569 0.3406 0.3604 0.149 Uiso calc 1 . .
C C56 0.6794(9) 0.3430(7) 0.4964(6) 0.088(3) Uani d 1 . .
H H56 0.7276 0.4133 0.5088 0.133 Uiso calc 1 . .
C C61 1.2521(7) 0.5120(5) 0.8065(5) 0.0536(17) Uani d 1 . .
C C62 1.3771(7) 0.5296(7) 0.8258(6) 0.074(2) Uani d 1 . .
H H62 1.4020 0.4744 0.8207 0.112 Uiso calc 1 . .
C C63 1.4653(8) 0.6286(7) 0.8525(6) 0.083(3) Uani d 1 . .
H H63 1.5488 0.6392 0.8672 0.125 Uiso calc 1 . .
C C64 1.4311(9) 0.7095(7) 0.8574(6) 0.087(3) Uani d 1 . .
H H64 1.4916 0.7755 0.8751 0.130 Uiso calc 1 . .
C C65 1.3107(9) 0.6969(7) 0.8373(6) 0.080(3) Uani d 1 . .
H H65 1.2883 0.7535 0.8403 0.121 Uiso calc 1 . .
C C66 1.2209(8) 0.5979(6) 0.8119(5) 0.069(2) Uani d 1 . .
H H66 1.1378 0.5887 0.7982 0.103 Uiso calc 1 . .
C C71 1.1591(7) 0.3267(5) 0.8818(5) 0.0550(17) Uani d 1 . .
C C72 1.1215(6) 0.2204(6) 0.8824(5) 0.064(2) Uani d 1 . .
H H72 1.0938 0.1765 0.8279 0.095 Uiso calc 1 . .
C C73 1.1250(8) 0.1803(7) 0.9630(6) 0.080(2) Uani d 1 . .
H H73 1.1008 0.1094 0.9622 0.119 Uiso calc 1 . .
C C74 1.1627(9) 0.2413(8) 1.0434(6) 0.089(3) Uani d 1 . .
H H74 1.1622 0.2124 1.0973 0.133 Uiso calc 1 . .
C C75 1.2028(9) 0.3486(7) 1.0455(6) 0.087(3) Uani d 1 . .
H H75 1.2304 0.3919 1.1005 0.130 Uiso calc 1 . .
C C76 1.2001(8) 0.3885(7) 0.9636(5) 0.072(2) Uani d 1 . .
H H76 1.2269 0.4596 0.9643 0.107 Uiso calc 1 . .
C C81 1.2082(6) 0.3310(5) 0.6933(5) 0.0542(17) Uani d 1 . .
C C82 1.2266(8) 0.3852(6) 0.6180(5) 0.071(2) Uani d 1 . .
H H82 1.2093 0.4442 0.6153 0.107 Uiso calc 1 . .
C C83 1.2711(8) 0.3486(7) 0.5479(6) 0.074(2) Uani d 1 . .
H H83 1.2821 0.3831 0.4970 0.110 Uiso calc 1 . .
C C84 1.2991(8) 0.2646(7) 0.5510(6) 0.075(2) Uani d 1 . .
H H84 1.3286 0.2411 0.5028 0.112 Uiso calc 1 . .
C C85 1.2839(8) 0.2147(7) 0.6252(6) 0.078(2) Uani d 1 . .
H H85 1.3031 0.1566 0.6277 0.117 Uiso calc 1 . .
C C86 1.2411(8) 0.2480(6) 0.6963(6) 0.070(2) Uani d 1 . .
H H86 1.2340 0.2138 0.7474 0.105 Uiso calc 1 . .
N N1 0.8664(6) 0.2457(5) 0.8176(5) 0.0668(17) Uani d 1 . .
N N10 0.8925(5) 0.2092(5) 0.6411(4) 0.0609(16) Uani d 1 . .
O O22 1.0206(7) 0.5203(5) 0.6043(5) 0.103(2) Uani d 1 . .
P P1 0.72708(17) 0.34969(14) 0.68176(13) 0.0519(5) Uani d 1 . .
P P2 1.13706(17) 0.37999(14) 0.77680(12) 0.0500(5) Uani d 1 . .
Ru Ru1 0.92908(5) 0.35620(4) 0.72447(4) 0.0539(3) Uani d 1 . .
H H1 0.945(6) 0.449(6) 0.808(5) 0.081 Uiso d 1 . .
F F1 0.0308(6) -0.1197(6) 0.6978(5) 0.139(2) Uani d 1 . .
F F2 0.2466(6) -0.0653(6) 0.8621(5) 0.138(3) Uani d 1 . .
F F3A 0.036(2) -0.090(3) 0.8474(15) 0.126(7) Uani d 0.55(4) A 1
F F4A 0.095(3) -0.189(2) 0.821(2) 0.174(12) Uani d 0.55(4) A 1
F F5A 0.224(3) -0.112(3) 0.724(2) 0.201(15) Uani d 0.55(4) A 1
F F6A 0.1867(19) 0.0264(14) 0.7637(14) 0.117(7) Uani d 0.55(4) A 1
F F3B 0.057(4) -0.066(5) 0.830(3) 0.23(2) Uani d 0.45(4) A 2
F F4B 0.100(2) -0.2083(13) 0.775(3) 0.181(17) Uani d 0.45(4) A 2
F F5B 0.230(2) -0.074(4) 0.716(2) 0.19(2) Uani d 0.45(4) A 2
F F6B 0.154(3) 0.014(2) 0.796(4) 0.24(2) Uani d 0.45(4) A 2
P P3 0.1392(3) -0.0890(2) 0.78075(19) 0.0864(8) Uani d 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
C2 0.084(6) 0.102(6) 0.064(6) 0.031(6) 0.014(5) 0.032(5)
C3 0.100(8) 0.132(10) 0.100(8) 0.026(8) 0.023(6) 0.065(8)
C4 0.089(7) 0.113(9) 0.121(8) 0.027(7) 0.021(7) 0.090(8)
C5 0.117(9) 0.081(9) 0.192(13) 0.030(7) 0.016(10) 0.083(10)
C6 0.128(10) 0.048(6) 0.199(13) 0.025(6) -0.006(11) 0.037(9)
C7 0.132(10) 0.078(7) 0.125(9) 0.044(7) -0.004(8) -0.029(7)
C8 0.121(9) 0.076(7) 0.120(9) 0.034(7) 0.007(7) -0.018(7)
C9 0.085(6) 0.096(7) 0.074(5) 0.043(5) 0.002(5) -0.001(5)
C11 0.055(5) 0.061(5) 0.094(7) 0.014(4) 0.009(4) 0.040(5)
C12 0.071(6) 0.093(8) 0.120(7) 0.023(5) 0.020(6) 0.067(7)
C13 0.067(5) 0.047(4) 0.096(7) 0.025(4) -0.007(5) 0.018(4)
C14 0.091(7) 0.048(5) 0.132(8) 0.028(5) 0.000(6) 0.013(5)
C15 0.095(7) 0.139(9) 0.072(6) 0.030(7) 0.020(5) 0.035(6)
C16 0.125(9) 0.126(8) 0.071(6) 0.058(7) 0.021(6) -0.009(6)
C21 0.091(6) 0.066(5) 0.074(6) 0.030(5) 0.014(5) 0.025(5)
C31 0.058(5) 0.053(4) 0.070(5) 0.023(4) 0.004(4) 0.027(4)
C32 0.068(5) 0.050(4) 0.069(5) 0.023(4) 0.012(4) 0.023(4)
C33 0.088(6) 0.045(4) 0.080(6) 0.013(4) 0.012(5) 0.019(4)
C34 0.078(6) 0.049(5) 0.088(6) 0.032(4) 0.021(5) 0.029(4)
C35 0.075(5) 0.059(5) 0.094(6) 0.036(4) 0.018(5) 0.029(5)
C36 0.062(5) 0.050(5) 0.093(6) 0.013(4) 0.016(5) 0.020(4)
C41 0.056(5) 0.067(5) 0.066(5) 0.015(4) 0.006(4) 0.026(4)
C42 0.087(6) 0.091(7) 0.076(6) 0.025(5) 0.021(5) 0.028(5)
C43 0.118(9) 0.136(9) 0.086(7) 0.053(8) 0.047(6) 0.050(7)
C44 0.083(7) 0.158(10) 0.115(9) 0.036(8) 0.039(7) 0.088(9)
C45 0.093(8) 0.085(7) 0.130(10) 0.009(6) 0.017(7) 0.056(7)
C46 0.078(6) 0.060(5) 0.115(8) 0.006(4) 0.021(5) 0.049(5)
C51 0.065(5) 0.051(4) 0.071(5) 0.022(4) 0.006(4) 0.016(4)
C52 0.164(11) 0.064(6) 0.091(8) 0.012(7) 0.001(7) 0.013(6)
C53 0.245(18) 0.090(9) 0.075(8) 0.003(9) 0.003(9) -0.031(7)
C54 0.149(11) 0.114(10) 0.070(7) 0.051(9) -0.030(7) -0.025(7)
C55 0.141(9) 0.112(8) 0.062(6) 0.074(8) -0.006(6) 0.013(6)
C56 0.111(7) 0.079(6) 0.069(6) 0.035(6) -0.006(5) 0.021(5)
C61 0.059(5) 0.042(4) 0.059(4) 0.019(3) 0.006(3) 0.013(3)
C62 0.054(5) 0.077(6) 0.089(6) 0.017(4) 0.019(4) 0.019(5)
C63 0.048(5) 0.077(6) 0.098(7) 0.001(5) -0.004(4) 0.008(5)
C64 0.093(7) 0.065(6) 0.085(6) 0.012(5) 0.010(5) 0.015(5)
C65 0.090(7) 0.056(5) 0.087(6) 0.020(5) 0.015(5) 0.002(5)
C66 0.077(5) 0.062(5) 0.064(5) 0.022(4) 0.011(4) 0.014(4)
C71 0.059(4) 0.049(4) 0.055(4) 0.018(3) 0.005(3) 0.012(3)
C72 0.055(4) 0.068(5) 0.070(5) 0.023(4) 0.008(4) 0.032(4)
C73 0.099(7) 0.060(5) 0.082(6) 0.032(5) 0.007(5) 0.023(4)
C74 0.101(7) 0.099(7) 0.073(5) 0.044(6) 0.007(5) 0.038(5)
C75 0.107(7) 0.089(7) 0.063(5) 0.038(6) 0.006(5) 0.020(5)
C76 0.084(6) 0.079(6) 0.055(5) 0.031(5) 0.010(4) 0.030(4)
C81 0.055(4) 0.049(4) 0.059(4) 0.020(3) 0.004(3) 0.019(3)
C82 0.093(6) 0.074(5) 0.058(5) 0.042(5) 0.015(4) 0.019(4)
C83 0.081(6) 0.083(6) 0.059(5) 0.029(5) 0.025(4) 0.012(4)
C84 0.075(6) 0.071(5) 0.080(6) 0.030(5) 0.019(5) 0.000(5)
C85 0.080(6) 0.067(6) 0.093(7) 0.036(5) 0.017(5) 0.003(5)
C86 0.083(6) 0.057(5) 0.076(5) 0.031(4) 0.017(4) 0.022(4)
N1 0.066(4) 0.063(4) 0.068(4) 0.019(4) 0.010(3) 0.024(4)
N10 0.060(4) 0.065(4) 0.058(4) 0.025(3) 0.005(3) 0.014(3)
O22 0.130(6) 0.090(5) 0.098(5) 0.042(4) 0.031(4) 0.054(4)
P1 0.0520(11) 0.0431(10) 0.0599(11) 0.0171(9) 0.0049(9) 0.0184(9)
P2 0.0541(11) 0.0488(10) 0.0496(10) 0.0214(9) 0.0069(8) 0.0177(8)
Ru1 0.0589(4) 0.0453(4) 0.0574(4) 0.0185(3) 0.0081(3) 0.0182(3)
F1 0.121(5) 0.161(6) 0.116(5) 0.038(5) -0.003(4) 0.029(5)
F2 0.123(5) 0.138(6) 0.108(5) 0.003(4) -0.007(4) 0.046(4)
F3A 0.103(11) 0.175(17) 0.100(10) 0.040(11) 0.036(9) 0.060(11)
F4A 0.21(2) 0.14(2) 0.18(2) 0.050(16) 0.047(15) 0.128(17)
F5A 0.25(3) 0.29(3) 0.16(2) 0.21(3) 0.043(17) 0.000(19)
F6A 0.113(11) 0.079(9) 0.165(14) 0.023(8) 0.046(11) 0.086(9)
F3B 0.20(3) 0.23(4) 0.28(4) 0.08(3) 0.18(3) 0.05(3)
F4B 0.104(15) 0.024(8) 0.36(4) 0.005(8) -0.05(2) -0.027(15)
F5B 0.064(12) 0.36(5) 0.101(17) 0.042(18) 0.028(10) 0.03(2)
F6B 0.25(3) 0.058(14) 0.44(5) 0.038(14) 0.23(4) 0.035(19)
P3 0.0987(19) 0.0701(17) 0.0870(17) 0.0267(15) 0.0132(15) 0.0268(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C2 C3 . . 119.3(10) ?
N1 C2 C16 . . 121.8(8) ?
C3 C2 C16 . . 118.9(10) ?
C2 C3 C4 . . 118.7(11) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C12 C4 C3 . . 122.4(9) ?
C12 C4 H4 . . 118.8 ?
C3 C4 H4 . . 118.8 ?
C6 C5 C12 . . 121.2(11) ?
C6 C5 H5 . . 119.4 ?
C12 C5 H5 . . 119.4 ?
C5 C6 C14 . . 122.0(12) ?
C5 C6 H6 . . 119.0 ?
C14 C6 H6 . . 119.0 ?
C8 C7 C14 . . 120.3(10) ?
C8 C7 H7 . . 119.9 ?
C14 C7 H7 . . 119.9 ?
C7 C8 C9 . . 121.2(11) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
N10 C9 C8 . . 119.9(10) ?
N10 C9 C15 . . 120.7(9) ?
C8 C9 C15 . . 119.4(10) ?
N1 C11 C13 . . 120.6(7) ?
N1 C11 C12 . . 122.2(10) ?
C13 C11 C12 . . 117.1(9) ?
C4 C12 C5 . . 123.7(11) ?
C4 C12 C11 . . 116.1(10) ?
C5 C12 C11 . . 120.2(11) ?
N10 C13 C14 . . 120.3(9) ?
N10 C13 C11 . . 117.5(7) ?
C14 C13 C11 . . 122.2(8) ?
C6 C14 C7 . . 123.9(11) ?
C6 C14 C13 . . 117.3(11) ?
C7 C14 C13 . . 118.8(10) ?
O22 C21 Ru1 . . 174.0(8) ?
C36 C31 C32 . . 117.3(7) ?
C36 C31 P1 . . 119.1(6) ?
C32 C31 P1 . . 123.5(6) ?
C31 C32 C33 . . 120.9(7) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C34 C33 C32 . . 120.0(8) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.9(7) ?
C33 C34 H34 . . 119.5 ?
C35 C34 H34 . . 119.5 ?
C34 C35 C36 . . 119.2(8) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C31 C36 C35 . . 121.7(7) ?
C31 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
C42 C41 C46 . . 116.0(8) ?
C42 C41 P1 . . 122.5(6) ?
C46 C41 P1 . . 121.4(7) ?
C43 C42 C41 . . 122.9(10) ?
C43 C42 H42 . . 118.5 ?
C41 C42 H42 . . 118.5 ?
C44 C43 C42 . . 119.2(11) ?
C44 C43 H43 . . 120.4 ?
C42 C43 H43 . . 120.4 ?
C43 C44 C45 . . 120.8(11) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C46 C45 C44 . . 120.2(10) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.8(10) ?
C45 C46 H46 . . 119.6 ?
C41 C46 H46 . . 119.6 ?
C52 C51 C56 . . 115.2(8) ?
C52 C51 P1 . . 125.9(7) ?
C56 C51 P1 . . 118.8(6) ?
C51 C52 C53 . . 121.4(10) ?
C51 C52 H52 . . 119.3 ?
C53 C52 H52 . . 119.3 ?
C54 C53 C52 . . 119.7(11) ?
C54 C53 H53 . . 120.1 ?
C52 C53 H53 . . 120.1 ?
C55 C54 C53 . . 119.2(10) ?
C55 C54 H54 . . 120.4 ?
C53 C54 H54 . . 120.4 ?
C54 C55 C56 . . 121.1(10) ?
C54 C55 H55 . . 119.5 ?
C56 C55 H55 . . 119.5 ?
C55 C56 C51 . . 123.0(9) ?
C55 C56 H56 . . 118.5 ?
C51 C56 H56 . . 118.5 ?
C62 C61 C66 . . 117.1(7) ?
C62 C61 P2 . . 119.7(6) ?
C66 C61 P2 . . 123.2(6) ?
C61 C62 C63 . . 120.6(8) ?
C61 C62 H62 . . 119.7 ?
C63 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.4(8) ?
C64 C63 H63 . . 119.8 ?
C62 C63 H63 . . 119.8 ?
C63 C64 C65 . . 121.4(9) ?
C63 C64 H64 . . 119.3 ?
C65 C64 H64 . . 119.3 ?
C64 C65 C66 . . 118.8(9) ?
C64 C65 H65 . . 120.6 ?
C66 C65 H65 . . 120.6 ?
C61 C66 C65 . . 121.7(8) ?
C61 C66 H66 . . 119.2 ?
C65 C66 H66 . . 119.2 ?
C76 C71 C72 . . 117.9(7) ?
C76 C71 P2 . . 120.8(6) ?
C72 C71 P2 . . 121.0(6) ?
C73 C72 C71 . . 120.5(8) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C74 C73 C72 . . 121.4(8) ?
C74 C73 H73 . . 119.3 ?
C72 C73 H73 . . 119.3 ?
C73 C74 C75 . . 119.8(9) ?
C73 C74 H74 . . 120.1 ?
C75 C74 H74 . . 120.1 ?
C76 C75 C74 . . 118.3(9) ?
C76 C75 H75 . . 120.9 ?
C74 C75 H75 . . 120.9 ?
C71 C76 C75 . . 122.1(8) ?
C71 C76 H76 . . 119.0 ?
C75 C76 H76 . . 119.0 ?
C86 C81 C82 . . 118.8(7) ?
C86 C81 P2 . . 127.0(6) ?
C82 C81 P2 . . 114.2(5) ?
C83 C82 C81 . . 118.2(8) ?
C83 C82 H82 . . 120.9 ?
C81 C82 H82 . . 120.9 ?
C84 C83 C82 . . 122.0(8) ?
C84 C83 H83 . . 119.0 ?
C82 C83 H83 . . 119.0 ?
C85 C84 C83 . . 119.1(8) ?
C85 C84 H84 . . 120.5 ?
C83 C84 H84 . . 120.5 ?
C84 C85 C86 . . 121.2(8) ?
C84 C85 H85 . . 119.4 ?
C86 C85 H85 . . 119.4 ?
C81 C86 C85 . . 120.6(8) ?
C81 C86 H86 . . 119.7 ?
C85 C86 H86 . . 119.7 ?
C11 N1 C2 . . 121.2(8) ?
C11 N1 Ru1 . . 113.8(5) ?
C2 N1 Ru1 . . 125.0(6) ?
C9 N10 C13 . . 119.3(7) ?
C9 N10 Ru1 . . 130.4(6) ?
C13 N10 Ru1 . . 110.2(5) ?
C51 P1 C31 . . 101.1(3) ?
C51 P1 C41 . . 107.2(4) ?
C31 P1 C41 . . 100.8(4) ?
C51 P1 Ru1 . . 114.5(3) ?
C31 P1 Ru1 . . 117.6(2) ?
C41 P1 Ru1 . . 114.0(3) ?
C81 P2 C71 . . 108.4(3) ?
C81 P2 C61 . . 100.1(3) ?
C71 P2 C61 . . 100.8(3) ?
C81 P2 Ru1 . . 113.9(2) ?
C71 P2 Ru1 . . 114.1(2) ?
C61 P2 Ru1 . . 118.0(2) ?
C21 Ru1 N1 . . 178.6(3) ?
C21 Ru1 N10 . . 103.6(3) ?
N1 Ru1 N10 . . 77.7(2) ?
C21 Ru1 P1 . . 88.3(3) ?
N1 Ru1 P1 . . 91.18(18) ?
N10 Ru1 P1 . . 94.07(16) ?
C21 Ru1 P2 . . 90.1(3) ?
N1 Ru1 P2 . . 90.29(18) ?
N10 Ru1 P2 . . 92.11(16) ?
P1 Ru1 P2 . . 173.82(7) ?
C21 Ru1 H1 . . 91(3) ?
N1 Ru1 H1 . . 88(3) ?
N10 Ru1 H1 . . 165(3) ?
P1 Ru1 H1 . . 86(2) ?
P2 Ru1 H1 . . 88(2) ?
P3 F3A F4A . . 51.3(11) ?
P3 F4A F3A . . 59.2(14) ?
P3 F3B F6B . . 58.5(19) ?
P3 F6B F3B . . 59(2) ?
F6B P3 F3B . . 63(3) ?
F6B P3 F5B . . 96(2) ?
F3B P3 F5B . . 157(4) ?
F4A P3 F5A . . 98.1(18) ?
F4A P3 F6A . . 165.7(14) ?
F5A P3 F6A . . 92.5(18) ?
F6B P3 F2 . . 87.7(19) ?
F3B P3 F2 . . 97(2) ?
F4A P3 F2 . . 79.5(11) ?
F5B P3 F2 . . 89.9(13) ?
F5A P3 F2 . . 85.5(15) ?
F6A P3 F2 . . 92.0(7) ?
F6B P3 F1 . . 96(2) ?
F3B P3 F1 . . 85(2) ?
F4A P3 F1 . . 97.8(12) ?
F5B P3 F1 . . 89.5(12) ?
F5A P3 F1 . . 92.7(15) ?
F6A P3 F1 . . 91.1(8) ?
F2 P3 F1 . . 176.5(5) ?
F6B P3 F4B . . 168.3(18) ?
F3B P3 F4B . . 106(3) ?
F5B P3 F4B . . 95(2) ?
F2 P3 F4B . . 93.9(13) ?
F1 P3 F4B . . 82.7(13) ?
F4A P3 F3A . . 69.5(18) ?
F5A P3 F3A . . 167(2) ?
F6A P3 F3A . . 100.0(16) ?
F2 P3 F3A . . 93.5(8) ?
F1 P3 F3A . . 87.6(8) ?
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
C2 N1 . 1.370(10) ?
C2 C3 . 1.379(13) ?
C2 C16 . 1.514(13) ?
C3 C4 . 1.391(15) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.351(15) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.351(18) ?
C5 C12 . 1.384(16) ?
C5 H5 . 0.9300 ?
C6 C14 . 1.402(15) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.338(16) ?
C7 C14 . 1.391(15) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.411(12) ?
C8 H8 . 0.9300 ?
C9 N10 . 1.352(10) ?
C9 C15 . 1.490(13) ?
C11 N1 . 1.309(10) ?
C11 C13 . 1.416(12) ?
C11 C12 . 1.422(11) ?
C13 N10 . 1.401(10) ?
C13 C14 . 1.402(11) ?
C21 O22 . 1.169(9) ?
C21 Ru1 . 1.834(9) ?
C31 C36 . 1.360(10) ?
C31 C32 . 1.382(10) ?
C31 P1 . 1.814(7) ?
C32 C33 . 1.383(10) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.341(11) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.348(11) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.392(10) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.397(12) ?
C41 C46 . 1.391(11) ?
C41 P1 . 1.819(8) ?
C42 C43 . 1.363(12) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.334(15) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.381(15) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.366(13) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C52 . 1.366(11) ?
C51 C56 . 1.380(11) ?
C51 P1 . 1.802(8) ?
C52 C53 . 1.418(14) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.380(16) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.304(13) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.388(13) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C62 . 1.383(10) ?
C61 C66 . 1.391(10) ?
C61 P2 . 1.826(7) ?
C62 C63 . 1.384(11) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.345(12) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.350(12) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.388(11) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C76 . 1.368(10) ?
C71 C72 . 1.396(10) ?
C71 P2 . 1.821(7) ?
C72 C73 . 1.372(11) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.346(12) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.403(12) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.388(11) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C86 . 1.366(9) ?
C81 C82 . 1.402(10) ?
C81 P2 . 1.822(7) ?
C82 C83 . 1.380(10) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.346(11) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.353(12) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.360(11) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
N1 Ru1 . 2.153(6) ?
N10 Ru1 . 2.206(6) ?
P1 Ru1 . 2.3461(19) ?
P2 Ru1 . 2.3601(19) ?
Ru1 H1 . 1.69(7) ?
F1 P3 . 1.569(7) ?
F2 P3 . 1.556(7) ?
F3A P3 . 1.66(3) ?
F3A F4A . 1.81(5) ?
F4A P3 . 1.510(17) ?
F5A P3 . 1.50(2) ?
F6A P3 . 1.563(15) ?
F3B P3 . 1.40(3) ?
F3B F6B . 1.45(7) ?
F4B P3 . 1.562(19) ?
F5B P3 . 1.50(3) ?
F6B P3 . 1.40(3) ?
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
C86 H86 F6A 1_465 0.93 2.53 3.21(3) 131 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
N1 C2 C3 C4 . . . . -1.0(15) ?
C16 C2 C3 C4 . . . . 179.9(10) ?
C2 C3 C4 C12 . . . . 3.1(17) ?
C12 C5 C6 C14 . . . . -3(2) ?
C14 C7 C8 C9 . . . . 0.5(19) ?
C7 C8 C9 N10 . . . . 4.1(16) ?
C7 C8 C9 C15 . . . . -177.8(11) ?
C3 C4 C12 C5 . . . . 177.2(11) ?
C3 C4 C12 C11 . . . . -3.7(16) ?
C6 C5 C12 C4 . . . . -178.8(12) ?
C6 C5 C12 C11 . . . . 2(2) ?
N1 C11 C12 C4 . . . . 2.4(13) ?
C13 C11 C12 C4 . . . . -179.6(9) ?
N1 C11 C12 C5 . . . . -178.4(10) ?
C13 C11 C12 C5 . . . . -0.4(14) ?
N1 C11 C13 N10 . . . . -3.3(12) ?
C12 C11 C13 N10 . . . . 178.6(7) ?
N1 C11 C13 C14 . . . . 177.5(8) ?
C12 C11 C13 C14 . . . . -0.6(13) ?
C5 C6 C14 C7 . . . . 179.3(13) ?
C5 C6 C14 C13 . . . . 1.8(19) ?
C8 C7 C14 C6 . . . . 178.5(12) ?
C8 C7 C14 C13 . . . . -4.0(17) ?
N10 C13 C14 C6 . . . . -179.3(9) ?
C11 C13 C14 C6 . . . . -0.1(14) ?
N10 C13 C14 C7 . . . . 3.1(14) ?
C11 C13 C14 C7 . . . . -177.7(9) ?
C36 C31 C32 C33 . . . . 1.2(12) ?
P1 C31 C32 C33 . . . . -177.4(6) ?
C31 C32 C33 C34 . . . . 0.3(12) ?
C32 C33 C34 C35 . . . . -1.0(13) ?
C33 C34 C35 C36 . . . . 0.1(13) ?
C32 C31 C36 C35 . . . . -2.2(12) ?
P1 C31 C36 C35 . . . . 176.5(6) ?
C34 C35 C36 C31 . . . . 1.6(13) ?
C46 C41 C42 C43 . . . . 0.2(14) ?
P1 C41 C42 C43 . . . . -176.0(8) ?
C41 C42 C43 C44 . . . . -2.0(17) ?
C42 C43 C44 C45 . . . . 2.3(19) ?
C43 C44 C45 C46 . . . . -0.9(19) ?
C44 C45 C46 C41 . . . . -0.9(17) ?
C42 C41 C46 C45 . . . . 1.2(14) ?
P1 C41 C46 C45 . . . . 177.5(8) ?
C56 C51 C52 C53 . . . . 5.0(17) ?
P1 C51 C52 C53 . . . . -174.1(10) ?
C51 C52 C53 C54 . . . . -1(2) ?
C52 C53 C54 C55 . . . . -4(2) ?
C53 C54 C55 C56 . . . . 4(2) ?
C54 C55 C56 C51 . . . . 0.4(17) ?
C52 C51 C56 C55 . . . . -5.0(15) ?
P1 C51 C56 C55 . . . . 174.1(8) ?
C66 C61 C62 C63 . . . . 2.4(12) ?
P2 C61 C62 C63 . . . . -177.0(7) ?
C61 C62 C63 C64 . . . . -2.1(14) ?
C62 C63 C64 C65 . . . . 0.5(15) ?
C63 C64 C65 C66 . . . . 0.7(15) ?
C62 C61 C66 C65 . . . . -1.2(11) ?
P2 C61 C66 C65 . . . . 178.1(7) ?
C64 C65 C66 C61 . . . . -0.3(13) ?
C76 C71 C72 C73 . . . . 0.5(12) ?
P2 C71 C72 C73 . . . . -172.3(6) ?
C71 C72 C73 C74 . . . . 1.0(13) ?
C72 C73 C74 C75 . . . . -1.8(15) ?
C73 C74 C75 C76 . . . . 1.1(15) ?
C72 C71 C76 C75 . . . . -1.2(12) ?
P2 C71 C76 C75 . . . . 171.6(7) ?
C74 C75 C76 C71 . . . . 0.4(14) ?
C86 C81 C82 C83 . . . . 3.4(12) ?
P2 C81 C82 C83 . . . . -175.1(6) ?
C81 C82 C83 C84 . . . . -1.3(13) ?
C82 C83 C84 C85 . . . . -0.4(14) ?
C83 C84 C85 C86 . . . . 0.0(14) ?
C82 C81 C86 C85 . . . . -3.9(12) ?
P2 C81 C86 C85 . . . . 174.4(7) ?
C84 C85 C86 C81 . . . . 2.2(14) ?
C13 C11 N1 C2 . . . . -178.4(7) ?
C12 C11 N1 C2 . . . . -0.4(13) ?
C13 C11 N1 Ru1 . . . . -0.3(10) ?
C12 C11 N1 Ru1 . . . . 177.7(6) ?
C3 C2 N1 C11 . . . . -0.3(13) ?
C16 C2 N1 C11 . . . . 178.9(8) ?
C3 C2 N1 Ru1 . . . . -178.2(7) ?
C16 C2 N1 Ru1 . . . . 1.0(12) ?
C8 C9 N10 C13 . . . . -4.9(12) ?
C15 C9 N10 C13 . . . . 177.0(8) ?
C8 C9 N10 Ru1 . . . . 171.8(7) ?
C15 C9 N10 Ru1 . . . . -6.3(12) ?
C14 C13 N10 C9 . . . . 1.4(12) ?
C11 C13 N10 C9 . . . . -177.8(7) ?
C14 C13 N10 Ru1 . . . . -175.9(7) ?
C11 C13 N10 Ru1 . . . . 4.9(8) ?
C52 C51 P1 C31 . . . . -136.7(9) ?
C56 C51 P1 C31 . . . . 44.2(7) ?
C52 C51 P1 C41 . . . . -31.7(10) ?
C56 C51 P1 C41 . . . . 149.3(7) ?
C52 C51 P1 Ru1 . . . . 95.9(9) ?
C56 C51 P1 Ru1 . . . . -83.2(7) ?
C36 C31 P1 C51 . . . . 49.5(7) ?
C32 C31 P1 C51 . . . . -131.9(7) ?
C36 C31 P1 C41 . . . . -60.5(7) ?
C32 C31 P1 C41 . . . . 118.0(7) ?
C36 C31 P1 Ru1 . . . . 175.0(6) ?
C32 C31 P1 Ru1 . . . . -6.5(8) ?
C42 C41 P1 C51 . . . . -127.3(7) ?
C46 C41 P1 C51 . . . . 56.6(8) ?
C42 C41 P1 C31 . . . . -22.0(8) ?
C46 C41 P1 C31 . . . . 161.9(7) ?
C42 C41 P1 Ru1 . . . . 104.8(7) ?
C46 C41 P1 Ru1 . . . . -71.2(7) ?
C86 C81 P2 C71 . . . . 17.3(8) ?
C82 C81 P2 C71 . . . . -164.4(6) ?
C86 C81 P2 C61 . . . . 122.3(7) ?
C82 C81 P2 C61 . . . . -59.4(6) ?
C86 C81 P2 Ru1 . . . . -110.8(7) ?
C82 C81 P2 Ru1 . . . . 67.4(6) ?
C76 C71 P2 C81 . . . . 133.2(7) ?
C72 C71 P2 C81 . . . . -54.2(7) ?
C76 C71 P2 C61 . . . . 28.7(7) ?
C72 C71 P2 C61 . . . . -158.7(6) ?
C76 C71 P2 Ru1 . . . . -98.8(6) ?
C72 C71 P2 Ru1 . . . . 73.8(6) ?
C62 C61 P2 C81 . . . . -47.4(7) ?
C66 C61 P2 C81 . . . . 133.3(6) ?
C62 C61 P2 C71 . . . . 63.7(7) ?
C66 C61 P2 C71 . . . . -115.6(7) ?
C62 C61 P2 Ru1 . . . . -171.4(5) ?
C66 C61 P2 Ru1 . . . . 9.3(7) ?
F3B F6B P3 F5B . . . . 171(3) ?
F3B F6B P3 F2 . . . . -99(3) ?
F3B F6B P3 F1 . . . . 81(3) ?
F3B F6B P3 F4B . . . . -1(12) ?
F6B F3B P3 F5B . . . . -24(7) ?
F6B F3B P3 F2 . . . . 84(3) ?
F6B F3B P3 F1 . . . . -99(3) ?
F6B F3B P3 F4B . . . . 180(2) ?
F3A F4A P3 F5A . . . . -178.4(18) ?
F3A F4A P3 F6A . . . . 44(6) ?
F3A F4A P3 F2 . . . . 97.8(11) ?
F3A F4A P3 F1 . . . . -84.4(11) ?
F4A F3A P3 F5A . . . . 8(8) ?
F4A F3A P3 F6A . . . . -170.0(15) ?
F4A F3A P3 F2 . . . . -77.4(13) ?
F4A F3A P3 F1 . . . . 99.3(13) ?