#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518971.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1518971
loop_
_publ_author_name
'Ritter, K.'
'Pehlken, C.'
'Sorsche, D.'
'Rau, S.'
_publ_section_title
;
 Optimized synthesis of a tert-butyl-phenyl-substituted
 tetrapyridophenazine ligand and its Ru(ii) complexes and determination of
 dimerization behaviour of the complexes through supramolecular
 "Fingerhakel".
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8889
_journal_page_last               8905
_journal_paper_doi               10.1039/c5dt00214a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H80 N6 Ru, 2(F6 P),3.5(C2 H3 N)'
_chemical_formula_sum            'C75 H90.5 F12 N9.5 P2 Ru'
_chemical_formula_weight         1516.07
_chemical_name_common            Ru(tbp)2phen
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-27T17:24:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.461(2)
_cell_angle_beta                 116.670(3)
_cell_angle_gamma                92.680(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7991(4)
_cell_length_b                   16.8342(4)
_cell_length_c                   16.8521(5)
_cell_measurement_reflns_used    19703
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      76.323
_cell_measurement_theta_min      3.221
_cell_volume                     3812.4(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0458088
_diffrn_orient_matrix_UB_12      -0.0581095
_diffrn_orient_matrix_UB_13      -0.1009691
_diffrn_orient_matrix_UB_21      -0.0398621
_diffrn_orient_matrix_UB_22      -0.0673606
_diffrn_orient_matrix_UB_23      0.0280393
_diffrn_orient_matrix_UB_31      -0.0929233
_diffrn_orient_matrix_UB_32      0.0364661
_diffrn_orient_matrix_UB_33      -0.0233163
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42405
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_min         7.407
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.2341
_exptl_crystal_size_mid          0.1185
_exptl_crystal_size_min          0.0612
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15533
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0640P)²+3.1518P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.12
_reflns_number_gt                13862
_reflns_number_total             15533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00214a2.cif
_cod_data_source_block           Ru(tbp)2phen
_cod_depositor_comments
'Adding full bibliography for 1518963--1518971.cif.'
_cod_original_formula_sum        'C75 H90.50 F12 N9.50 P2 Ru'
_cod_database_code               1518971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.93805(17) 0.79801(15) 0.51088(17) 0.0265(5) Uani 1 d . .
H1 H 0.8818 0.7618 0.4639 0.032 Uiso 1 calc . .
C2 C 1.00090(18) 0.83192(15) 0.48647(17) 0.0287(5) Uani 1 d . .
H2 H 0.9868 0.8179 0.4243 0.034 Uiso 1 calc . .
C3 C 1.08525(17) 0.88708(15) 0.55496(17) 0.0262(5) Uani 1 d . .
C4 C 1.10106(16) 0.90653(15) 0.64645(17) 0.0255(4) Uani 1 d . .
H4 H 1.1556 0.9445 0.694 0.031 Uiso 1 calc . .
C5 C 1.03627(16) 0.86982(14) 0.66740(16) 0.0233(4) Uani 1 d . .
C6 C 1.05033(16) 0.88424(14) 0.76294(16) 0.0237(4) Uani 1 d . .
C7 C 1.12863(18) 0.93776(15) 0.84202(17) 0.0284(5) Uani 1 d . .
H7 H 1.1747 0.9682 0.8357 0.034 Uiso 1 calc . .
C8 C 1.13911(18) 0.94641(15) 0.93043(18) 0.0293(5) Uani 1 d . .
C9 C 1.06578(19) 0.90046(17) 0.93460(18) 0.0336(5) Uani 1 d . .
H9 H 1.0687 0.9049 0.9919 0.04 Uiso 1 calc . .
C10 C 0.98946(18) 0.84871(16) 0.85424(17) 0.0293(5) Uani 1 d . .
H10 H 0.9419 0.8188 0.8591 0.035 Uiso 1 calc . .
C11 C 0.73026(17) 0.74204(15) 0.72018(19) 0.0300(5) Uani 1 d . .
H11 H 0.7065 0.787 0.7003 0.036 Uiso 1 calc . .
C12 C 0.69219(19) 0.70768(17) 0.7663(2) 0.0337(5) Uani 1 d . .
H12 H 0.6446 0.7303 0.7776 0.04 Uiso 1 calc . .
C13 C 0.72429(18) 0.64003(16) 0.79601(19) 0.0312(5) Uani 1 d . .
C14 C 0.79503(18) 0.60869(16) 0.77489(19) 0.0305(5) Uani 1 d . .
H14 H 0.8179 0.5625 0.7921 0.037 Uiso 1 calc . .
C15 C 0.83109(16) 0.64518(14) 0.72908(17) 0.0248(4) Uani 1 d . .
C16 C 0.90566(16) 0.61612(14) 0.70478(17) 0.0251(4) Uani 1 d . .
C17 C 0.94321(18) 0.54529(15) 0.72049(19) 0.0304(5) Uani 1 d . .
H17 H 0.9218 0.5142 0.7486 0.036 Uiso 1 calc . .
C18 C 1.01257(19) 0.51991(15) 0.6948(2) 0.0315(5) Uani 1 d . .
C19 C 1.0424(2) 0.57032(17) 0.6544(2) 0.0363(6) Uani 1 d . .
H19 H 1.089 0.5568 0.6365 0.044 Uiso 1 calc . .
C20 C 1.00302(19) 0.63999(16) 0.6409(2) 0.0319(5) Uani 1 d . .
H20 H 1.0246 0.6728 0.6143 0.038 Uiso 1 calc . .
C21 C 0.74190(17) 0.62386(15) 0.46288(17) 0.0272(5) Uani 1 d . .
H21 H 0.7836 0.5896 0.4894 0.033 Uiso 1 calc . .
C22 C 0.66586(18) 0.58893(16) 0.37120(18) 0.0306(5) Uani 1 d . .
C23 C 0.60366(18) 0.64014(16) 0.33223(18) 0.0318(5) Uani 1 d . .
H23 H 0.5533 0.6192 0.2716 0.038 Uiso 1 calc . .
C24 C 0.61641(17) 0.72357(16) 0.38394(18) 0.0298(5) Uani 1 d . .
C25 C 0.69473(16) 0.75231(15) 0.47535(17) 0.0257(4) Uani 1 d . .
C26 C 0.71203(16) 0.83605(14) 0.53171(16) 0.0243(4) Uani 1 d . .
C27 C 0.65110(17) 0.89133(15) 0.49868(18) 0.0276(5) Uani 1 d . .
C28 C 0.67170(17) 0.97255(15) 0.55876(18) 0.0282(5) Uani 1 d . .
H28 H 0.6324 1.0107 0.5394 0.034 Uiso 1 calc . .
C29 C 0.75078(17) 0.99579(15) 0.64698(18) 0.0265(5) Uani 1 d . .
C30 C 0.80807(17) 0.93583(15) 0.67370(17) 0.0258(4) Uani 1 d . .
H30 H 0.8611 0.9512 0.7329 0.031 Uiso 1 calc . .
C31 C 0.6863(2) 0.59903(19) 0.8476(2) 0.0403(6) Uani 1 d . .
C32 C 0.7702(3) 0.5965(2) 0.9394(3) 0.0531(8) Uani 1 d . .
H32A H 0.7459 0.5707 0.9716 0.08 Uiso 1 calc . .
H32B H 0.8034 0.6524 0.9776 0.08 Uiso 1 calc . .
H32C H 0.8141 0.565 0.9264 0.08 Uiso 1 calc . .
C33 C 0.6344(3) 0.5097(2) 0.7862(3) 0.0603(10) Uani 1 d . .
H33A H 0.61 0.4833 0.818 0.09 Uiso 1 calc . .
H33B H 0.6788 0.4788 0.7736 0.09 Uiso 1 calc . .
H33C H 0.5819 0.5111 0.7286 0.09 Uiso 1 calc . .
C34 C 0.6153(3) 0.6470(3) 0.8696(3) 0.0634(11) Uani 1 d . .
H34A H 0.5926 0.6198 0.902 0.095 Uiso 1 calc . .
H34B H 0.5617 0.6482 0.8126 0.095 Uiso 1 calc . .
H34C H 0.6473 0.7031 0.9081 0.095 Uiso 1 calc . .
C35 C 1.0535(2) 0.44212(17) 0.7137(2) 0.0411(6) Uani 1 d . .
C36 C 1.1177(4) 0.4616(3) 0.8173(3) 0.0834(16) Uani 1 d . .
H36A H 1.1441 0.4133 0.8304 0.125 Uiso 1 calc . .
H36B H 1.0807 0.4767 0.8491 0.125 Uiso 1 calc . .
H36C H 1.1692 0.5071 0.8382 0.125 Uiso 1 calc . .
C37 C 0.9710(3) 0.3694(2) 0.6784(5) 0.0802(16) Uani 1 d . .
H37A H 0.997 0.3206 0.6902 0.12 Uiso 1 calc . .
H37B H 0.9304 0.3582 0.6126 0.12 Uiso 1 calc . .
H37C H 0.9339 0.3836 0.7102 0.12 Uiso 1 calc . .
C38 C 1.1112(3) 0.4144(2) 0.6628(3) 0.0608(10) Uani 1 d . .
H38A H 1.1355 0.3655 0.6762 0.091 Uiso 1 calc . .
H38B H 1.1642 0.4584 0.6832 0.091 Uiso 1 calc . .
H38C H 1.0703 0.402 0.5969 0.091 Uiso 1 calc . .
C39 C 0.55618(19) 0.78175(18) 0.35056(19) 0.0365(6) Uani 1 d . .
H39 H 0.5048 0.7645 0.2903 0.044 Uiso 1 calc . .
C40 C 0.57252(18) 0.86141(17) 0.4050(2) 0.0345(5) Uani 1 d . .
H40 H 0.532 0.8974 0.3812 0.041 Uiso 1 calc . .
C41 C 1.1046(2) 0.9840(2) 0.4731(3) 0.0457(7) Uani 1 d . .
H41A H 1.1469 1.009 0.4557 0.068 Uiso 1 calc . .
H41B H 1.0886 1.0269 0.5108 0.068 Uiso 1 calc . .
H41C H 1.0468 0.9529 0.4181 0.068 Uiso 1 calc . .
C42 C 1.15480(18) 0.92541(16) 0.52853(18) 0.0295(5) Uani 1 d . .
C43 C 1.1785(2) 0.85495(18) 0.4677(2) 0.0377(6) Uani 1 d . .
H43A H 1.2222 0.8785 0.4508 0.057 Uiso 1 calc . .
H43B H 1.1203 0.8251 0.4123 0.057 Uiso 1 calc . .
H43C H 1.2079 0.8173 0.5021 0.057 Uiso 1 calc . .
C44 C 1.2489(2) 0.9746(2) 0.6148(2) 0.0413(6) Uani 1 d . .
H44A H 1.2906 0.9977 0.5956 0.062 Uiso 1 calc . .
H44B H 1.28 0.9379 0.6499 0.062 Uiso 1 calc . .
H44C H 1.2348 1.0188 0.6529 0.062 Uiso 1 calc . .
C45 C 1.2254(2) 1.00188(18) 1.02009(19) 0.0379(6) Uani 1 d . .
C46 C 1.2690(3) 0.9491(2) 1.0859(2) 0.0561(9) Uani 1 d . .
H46A H 1.291 0.9042 1.0571 0.084 Uiso 1 calc . .
H46B H 1.2209 0.9268 1.0985 0.084 Uiso 1 calc . .
H46C H 1.3223 0.9834 1.1432 0.084 Uiso 1 calc . .
C47 C 1.1906(3) 1.0732(2) 1.0651(3) 0.0673(11) Uani 1 d . .
H47A H 1.2442 1.1085 1.1216 0.101 Uiso 1 calc . .
H47B H 1.1437 1.0512 1.0793 0.101 Uiso 1 calc . .
H47C H 1.1619 1.1051 1.0231 0.101 Uiso 1 calc . .
C48 C 1.3040(2) 1.0368(2) 1.0024(2) 0.0552(9) Uani 1 d . .
H48A H 1.326 0.9916 0.974 0.083 Uiso 1 calc . .
H48B H 1.357 1.0704 1.0605 0.083 Uiso 1 calc . .
H48C H 1.2786 1.0704 0.9616 0.083 Uiso 1 calc . .
C49 C 0.77772(18) 1.07982(15) 0.71490(18) 0.0281(5) Uani 1 d . .
C50 C 0.87340(19) 1.11973(17) 0.7689(2) 0.0358(6) Uani 1 d . .
H50 H 0.921 1.0944 0.7604 0.043 Uiso 1 calc . .
C51 C 0.8988(2) 1.19705(18) 0.8354(2) 0.0407(6) Uani 1 d . .
H51 H 0.9633 1.2227 0.8705 0.049 Uiso 1 calc . .
C52 C 0.8296(2) 1.23705(16) 0.8506(2) 0.0373(6) Uani 1 d . .
C53 C 0.7345(2) 1.19689(18) 0.7963(2) 0.0403(6) Uani 1 d . .
H53 H 0.6869 1.222 0.8052 0.048 Uiso 1 calc . .
C54 C 0.70832(19) 1.12008(17) 0.7289(2) 0.0349(5) Uani 1 d . .
H54 H 0.6436 1.0952 0.6926 0.042 Uiso 1 calc . .
C55 C 0.65857(18) 0.50097(16) 0.32151(19) 0.0316(5) Uani 1 d . .
C56 C 0.6805(2) 0.44127(18) 0.3682(2) 0.0395(6) Uani 1 d . .
H56 H 0.6951 0.4558 0.4305 0.047 Uiso 1 calc . .
C57 C 0.6811(2) 0.35990(18) 0.3230(2) 0.0400(6) Uani 1 d . .
H57 H 0.6955 0.3211 0.3558 0.048 Uiso 1 calc . .
C58 C 0.6348(2) 0.47608(17) 0.22761(19) 0.0370(6) Uani 1 d . .
H58 H 0.6175 0.5142 0.194 0.044 Uiso 1 calc . .
C59 C 0.6367(2) 0.39514(18) 0.18355(19) 0.0382(6) Uani 1 d . .
H59 H 0.6216 0.3804 0.1211 0.046 Uiso 1 calc . .
C60 C 0.66066(19) 0.33550(17) 0.23026(19) 0.0335(5) Uani 1 d . .
C61 C 0.6627(2) 0.24673(18) 0.1793(2) 0.0412(6) Uani 1 d . .
C62 C 0.7084(3) 0.1966(2) 0.2464(3) 0.0619(10) Uani 1 d . .
H62A H 0.7085 0.1417 0.2122 0.093 Uiso 1 calc . .
H62B H 0.672 0.1924 0.2785 0.093 Uiso 1 calc . .
H62C H 0.7734 0.224 0.2908 0.093 Uiso 1 calc . .
C63 C 0.5587(3) 0.2021(2) 0.1097(3) 0.0582(9) Uani 1 d . .
H63A H 0.5289 0.2331 0.0668 0.087 Uiso 1 calc . .
H63B H 0.5234 0.1983 0.1428 0.087 Uiso 1 calc . .
H63C H 0.5589 0.147 0.076 0.087 Uiso 1 calc . .
C64 C 0.7208(3) 0.2508(2) 0.1275(3) 0.0628(10) Uani 1 d . .
H64A H 0.6929 0.2823 0.0847 0.094 Uiso 1 calc . .
H64B H 0.7197 0.1953 0.0936 0.094 Uiso 1 calc . .
H64C H 0.7862 0.2774 0.1716 0.094 Uiso 1 calc . .
C65 C 0.8601(3) 1.32133(19) 0.9264(2) 0.0511(8) Uani 1 d . .
C66 C 0.9061(4) 1.3859(3) 0.8996(4) 0.0879(16) Uani 1 d . .
H66A H 0.8603 1.3898 0.84 0.132 Uiso 1 calc . .
H66B H 0.9619 1.3687 0.8964 0.132 Uiso 1 calc . .
H66C H 0.9248 1.4394 0.9457 0.132 Uiso 1 calc . .
C67 C 0.7733(4) 1.3546(3) 0.9318(3) 0.0730(12) Uani 1 d . .
H67A H 0.7286 1.359 0.8721 0.11 Uiso 1 calc . .
H67B H 0.7949 1.4086 0.9775 0.11 Uiso 1 calc . .
H67C H 0.7422 1.3169 0.9491 0.11 Uiso 1 calc . .
C68 C 0.9301(6) 1.3144(4) 1.0191(3) 0.136(3) Uani 1 d . .
H68A H 0.9485 1.3676 1.0656 0.203 Uiso 1 calc . .
H68B H 0.9862 1.2973 1.0166 0.203 Uiso 1 calc . .
H68C H 0.9007 1.2739 1.0347 0.203 Uiso 1 calc . .
C70 C 0.6962(4) 0.3688(4) 0.6011(4) 0.0942(18) Uani 1 d . .
C71 C 0.6620(7) 0.2944(5) 0.6121(5) 0.148(4) Uani 1 d . .
H71A H 0.7064 0.2892 0.6716 0.222 Uiso 1 calc . .
H71B H 0.6568 0.247 0.5635 0.222 Uiso 1 calc . .
H71C H 0.5999 0.2969 0.6086 0.222 Uiso 1 calc . .
C72 C 0.4467(4) 1.0642(5) 0.8560(4) 0.114(3) Uani 1 d . .
H72A H 0.4732 1.0568 0.9167 0.171 Uiso 1 calc . .
H72B H 0.45 1.0163 0.8131 0.171 Uiso 1 calc . .
H72C H 0.3807 1.0704 0.8353 0.171 Uiso 1 calc . .
C75 C 0.5008(4) 1.1373(6) 0.8604(4) 0.104(3) Uani 1 d . .
C76 C 0.4888(5) 0.5980(5) 0.0650(5) 0.0956(18) Uani 1 d . .
N9 N 0.4249(4) 0.5591(4) 0.0500(5) 0.120(2) Uani 1 d . .
N1 N 0.79026(14) 0.85870(12) 0.61879(14) 0.0234(4) Uani 1 d . .
N2 N 0.95458(14) 0.81502(11) 0.59974(13) 0.0222(4) Uani 1 d . .
N3 N 0.98028(13) 0.83936(12) 0.76845(13) 0.0223(4) Uani 1 d . .
N4 N 0.93488(14) 0.66323(12) 0.66417(14) 0.0236(4) Uani 1 d . .
N5 N 0.80009(13) 0.71342(12) 0.70273(14) 0.0234(4) Uani 1 d . .
N6 N 0.75765(14) 0.70267(12) 0.51371(14) 0.0245(4) Uani 1 d . .
N7 N 0.7248(4) 0.4297(4) 0.5930(4) 0.1055(17) Uani 1 d . .
N8 N 0.5450(4) 1.1977(6) 0.8672(4) 0.129(3) Uani 1 d . .
C77 C 0.5849(5) 0.6445(6) 0.0900(5) 0.145(4) Uani 1 d . .
H77A H 0.6189 0.6729 0.1558 0.217 Uiso 1 calc . .
H77B H 0.5757 0.6846 0.0565 0.217 Uiso 1 calc . .
H77C H 0.6216 0.606 0.0738 0.217 Uiso 1 calc . .
F1 F 0.8563(3) 0.8327(4) 0.1234(3) 0.1398(18) Uani 1 d . .
F2A F 0.9341(4) 0.8032(5) 0.2557(4) 0.086(2) Uani 0.642(13) d A 1
F3A F 0.7952(5) 0.7165(3) 0.1492(5) 0.107(2) Uani 0.642(13) d A 1
F4A F 0.8529(11) 0.9081(3) 0.2409(9) 0.166(5) Uani 0.642(13) d A 1
F5A F 0.7197(5) 0.8235(7) 0.1362(7) 0.124(4) Uani 0.642(13) d A 1
F2B F 0.9009(16) 0.8868(14) 0.2895(12) 0.228(13) Uani 0.358(13) d A 2
F3B F 0.906(2) 0.7646(17) 0.214(3) 0.253(15) Uani 0.358(13) d A 2
F4B F 0.7673(10) 0.8916(10) 0.1865(10) 0.096(4) Uani 0.358(13) d A 2
F5B F 0.7485(16) 0.7606(13) 0.1106(12) 0.187(12) Uani 0.358(13) d A 2
F6 F 0.8009(3) 0.7975(3) 0.2692(3) 0.1336(15) Uani 1 d . .
F8 F 0.61508(16) 0.90540(18) 0.6911(2) 0.0748(7) Uani 1 d . .
F10 F 0.39512(18) 0.8284(2) 0.6061(2) 0.0995(10) Uani 1 d . .
F7A F 0.5352(10) 0.8112(14) 0.5839(9) 0.095(5) Uani 0.355(17) d B 1
F9A F 0.5326(15) 0.8170(16) 0.7152(18) 0.165(10) Uani 0.355(17) d B 1
F11A F 0.4732(15) 0.9258(13) 0.7127(13) 0.119(6) Uani 0.355(17) d B 1
F12A F 0.4676(16) 0.9152(15) 0.5796(17) 0.197(11) Uani 0.355(17) d B 1
F11B F 0.4926(6) 0.9591(6) 0.6948(7) 0.104(3) Uani 0.645(17) d B 2
F12B F 0.4774(4) 0.8913(5) 0.5548(4) 0.0743(19) Uani 0.645(17) d B 2
F9B F 0.5333(4) 0.8470(7) 0.7433(5) 0.102(3) Uani 0.645(17) d B 2
F7B F 0.5191(5) 0.7794(3) 0.6039(7) 0.088(3) Uani 0.645(17) d B 2
P1 P 0.50369(5) 0.86875(5) 0.64896(6) 0.04095(17) Uani 1 d . .
P2 P 0.82809(8) 0.81562(6) 0.19624(7) 0.0592(2) Uani 1 d . .
Ru1 Ru 0.86916(2) 0.76492(2) 0.64450(2) 0.02139(6) Uani 1 d . .
C100 C 0.5 0.5 0.5 0.40(2) Uani 1 d . .
N10 N 0.4613 0.4347 0.4827 0.194(18) Uani 0.5 d C 1
C101 C 0.4613 0.4347 0.4827 0.24(3) Uani 0.5 d C 2
H10A H 0.501 0.3951 0.4751 0.355 Uiso 0.5 d D 2
H10B H 0.4016 0.4225 0.4259 0.355 Uiso 0.5 d E 2
H10C H 0.4485 0.4311 0.5324 0.355 Uiso 0.5 d F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 8 -9 0.0192
-2 -8 9 0.042
-1 4 8 0.087
7 -8 -4 0.0759
8 -1 3 0.0528
-9 1 1 0.0418
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N2 C1 C2 123.0(2) .
C1 C2 C3 120.0(2) .
C2 C3 C4 117.0(2) .
C2 C3 C42 120.4(2) .
C4 C3 C42 122.6(2) .
C5 C4 C3 120.7(2) .
N2 C5 C4 121.6(2) .
N2 C5 C6 114.53(19) .
C4 C5 C6 123.8(2) .
N3 C6 C7 121.7(2) .
N3 C6 C5 114.4(2) .
C7 C6 C5 123.9(2) .
C6 C7 C8 121.0(2) .
C7 C8 C9 116.5(2) .
C7 C8 C45 123.3(2) .
C9 C8 C45 120.2(2) .
C10 C9 C8 120.3(2) .
N3 C10 C9 123.1(2) .
N5 C11 C12 122.9(2) .
C11 C12 C13 120.6(2) .
C12 C13 C14 116.2(2) .
C12 C13 C31 123.7(2) .
C14 C13 C31 120.1(2) .
C15 C14 C13 121.1(2) .
N5 C15 C14 121.6(2) .
N5 C15 C16 114.1(2) .
C14 C15 C16 124.3(2) .
N4 C16 C17 121.4(2) .
N4 C16 C15 115.1(2) .
C17 C16 C15 123.5(2) .
C16 C17 C18 121.2(2) .
C19 C18 C17 116.2(2) .
C19 C18 C35 123.6(2) .
C17 C18 C35 120.2(2) .
C20 C19 C18 120.1(2) .
N4 C20 C19 123.4(2) .
N6 C21 C22 124.0(2) .
C23 C22 C21 117.7(2) .
C23 C22 C55 123.9(2) .
C21 C22 C55 118.4(2) .
C22 C23 C24 120.3(2) .
C23 C24 C25 117.5(2) .
C23 C24 C39 124.9(2) .
C25 C24 C39 117.7(2) .
N6 C25 C24 122.6(2) .
N6 C25 C26 116.8(2) .
C24 C25 C26 120.5(2) .
N1 C26 C27 122.6(2) .
N1 C26 C25 116.5(2) .
C27 C26 C25 120.9(2) .
C26 C27 C28 117.8(2) .
C26 C27 C40 117.8(2) .
C28 C27 C40 124.4(2) .
C29 C28 C27 119.9(2) .
C28 C29 C30 118.2(2) .
C28 C29 C49 123.6(2) .
C30 C29 C49 118.3(2) .
N1 C30 C29 123.4(2) .
C13 C31 C32 109.9(2) .
C13 C31 C33 108.8(3) .
C32 C31 C33 109.3(3) .
C13 C31 C34 111.3(3) .
C32 C31 C34 108.6(3) .
C33 C31 C34 108.9(3) .
C36 C35 C38 109.5(3) .
C36 C35 C18 108.4(3) .
C38 C35 C18 112.0(3) .
C36 C35 C37 110.5(4) .
C38 C35 C37 106.8(3) .
C18 C35 C37 109.7(3) .
C40 C39 C24 121.5(2) .
C39 C40 C27 121.5(2) .
C3 C42 C41 107.8(2) .
C3 C42 C44 111.8(2) .
C41 C42 C44 109.5(2) .
C3 C42 C43 109.0(2) .
C41 C42 C43 109.9(2) .
C44 C42 C43 108.9(2) .
C47 C45 C48 109.6(3) .
C47 C45 C8 108.7(3) .
C48 C45 C8 112.4(2) .
C47 C45 C46 109.8(3) .
C48 C45 C46 107.9(3) .
C8 C45 C46 108.4(2) .
C50 C49 C54 118.0(2) .
C50 C49 C29 121.0(2) .
C54 C49 C29 121.0(2) .
C49 C50 C51 120.8(2) .
C50 C51 C52 121.4(3) .
C53 C52 C51 117.3(3) .
C53 C52 C65 122.4(3) .
C51 C52 C65 120.3(3) .
C52 C53 C54 121.7(3) .
C53 C54 C49 120.8(3) .
C56 C55 C58 117.7(2) .
C56 C55 C22 121.1(2) .
C58 C55 C22 121.1(3) .
C55 C56 C57 121.0(3) .
C60 C57 C56 121.5(3) .
C59 C58 C55 120.8(3) .
C58 C59 C60 121.8(3) .
C57 C60 C59 117.1(2) .
C57 C60 C61 122.6(3) .
C59 C60 C61 120.3(3) .
C62 C61 C63 108.4(3) .
C62 C61 C64 108.4(3) .
C63 C61 C64 109.9(3) .
C62 C61 C60 111.8(3) .
C63 C61 C60 108.5(2) .
C64 C61 C60 109.8(3) .
C68 C65 C52 110.6(3) .
C68 C65 C67 109.8(4) .
C52 C65 C67 112.0(3) .
C68 C65 C66 110.4(5) .
C52 C65 C66 108.1(3) .
C67 C65 C66 105.9(4) .
N7 C70 C71 179.3(8) .
N8 C75 C72 177.5(7) .
N9 C76 C77 173.1(7) .
C30 N1 C26 118.2(2) .
C30 N1 Ru1 128.42(17) .
C26 N1 Ru1 113.29(15) .
C1 N2 C5 117.61(19) .
C1 N2 Ru1 126.35(16) .
C5 N2 Ru1 116.04(15) .
C10 N3 C6 117.4(2) .
C10 N3 Ru1 126.20(16) .
C6 N3 Ru1 116.34(15) .
C20 N4 C16 117.7(2) .
C20 N4 Ru1 126.50(17) .
C16 N4 Ru1 115.78(15) .
C11 N5 C15 117.5(2) .
C11 N5 Ru1 126.28(17) .
C15 N5 Ru1 116.22(15) .
C21 N6 C25 117.8(2) .
C21 N6 Ru1 128.83(17) .
C25 N6 Ru1 113.31(15) .
F12A P1 F9A 175.4(14) .
F12A P1 F11A 92.4(9) .
F9A P1 F11A 87.8(9) .
F12A P1 F7A 87.3(8) .
F9A P1 F7A 92.5(8) .
F11A P1 F7A 179.5(8) .
F12A P1 F10 85.2(9) .
F9A P1 F10 90.4(9) .
F11A P1 F10 78.2(8) .
F7A P1 F10 102.1(7) .
F10 P1 F11B 95.3(4) .
F10 P1 F9B 93.2(3) .
F11B P1 F9B 90.4(5) .
F10 P1 F7B 86.9(3) .
F11B P1 F7B 177.7(4) .
F9B P1 F7B 89.8(4) .
F12A P1 F8 96.1(9) .
F9A P1 F8 88.3(9) .
F11A P1 F8 104.1(8) .
F7A P1 F8 75.6(6) .
F10 P1 F8 177.26(19) .
F11B P1 F8 87.4(3) .
F9B P1 F8 86.4(3) .
F7B P1 F8 90.4(3) .
F10 P1 F12B 88.6(2) .
F11B P1 F12B 89.9(4) .
F9B P1 F12B 178.2(3) .
F7B P1 F12B 89.8(4) .
F8 P1 F12B 91.8(2) .
F5B P2 F3B 102.1(16) .
F5B P2 F6 100.1(8) .
F4A P2 F6 94.3(4) .
F3B P2 F6 95.8(10) .
F5B P2 F1 79.9(8) .
F4A P2 F1 86.3(4) .
F3B P2 F1 83.4(10) .
F6 P2 F1 179.1(3) .
F4A P2 F2A 93.0(6) .
F6 P2 F2A 89.9(3) .
F1 P2 F2A 89.4(3) .
F4A P2 F5A 89.5(6) .
F6 P2 F5A 88.6(3) .
F1 P2 F5A 92.1(3) .
F2A P2 F5A 177.1(4) .
F5B P2 F2B 169.3(14) .
F3B P2 F2B 88.6(16) .
F6 P2 F2B 77.6(11) .
F1 P2 F2B 102.5(11) .
F4A P2 F3A 176.2(6) .
F6 P2 F3A 83.1(4) .
F1 P2 F3A 96.4(4) .
F2A P2 F3A 89.7(4) .
F5A P2 F3A 87.8(5) .
F5B P2 F4B 89.9(11) .
F3B P2 F4B 164.5(12) .
F6 P2 F4B 91.7(4) .
F1 P2 F4B 89.2(4) .
F2B P2 F4B 79.7(9) .
N5 Ru1 N3 95.76(8) .
N5 Ru1 N2 172.64(8) .
N3 Ru1 N2 78.69(8) .
N5 Ru1 N6 89.74(8) .
N3 Ru1 N6 172.80(8) .
N2 Ru1 N6 96.20(8) .
N5 Ru1 N4 78.73(8) .
N3 Ru1 N4 89.94(8) .
N2 Ru1 N4 96.32(7) .
N6 Ru1 N4 95.70(8) .
N5 Ru1 N1 97.42(7) .
N3 Ru1 N1 94.72(8) .
N2 Ru1 N1 87.91(7) .
N6 Ru1 N1 79.93(8) .
N4 Ru1 N1 174.25(7) .
N10 C100 N10 180 2_666
C101 C100 C101 180 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.349(3) .
C1 C2 1.383(3) .
C2 C3 1.392(4) .
C3 C4 1.393(3) .
C3 C42 1.529(3) .
C4 C5 1.389(3) .
C5 N2 1.363(3) .
C5 C6 1.476(3) .
C6 N3 1.361(3) .
C6 C7 1.391(3) .
C7 C8 1.391(4) .
C8 C9 1.401(4) .
C8 C45 1.530(3) .
C9 C10 1.376(4) .
C10 N3 1.354(3) .
C11 N5 1.344(3) .
C11 C12 1.383(4) .
C12 C13 1.384(4) .
C13 C14 1.404(3) .
C13 C31 1.524(4) .
C14 C15 1.377(3) .
C15 N5 1.367(3) .
C15 C16 1.477(3) .
C16 N4 1.353(3) .
C16 C17 1.388(3) .
C17 C18 1.396(3) .
C18 C19 1.395(4) .
C18 C35 1.529(4) .
C19 C20 1.374(4) .
C20 N4 1.344(3) .
C21 N6 1.329(3) .
C21 C22 1.411(4) .
C22 C23 1.387(4) .
C22 C55 1.478(3) .
C23 C24 1.406(4) .
C24 C25 1.414(3) .
C24 C39 1.436(4) .
C25 N6 1.369(3) .
C25 C26 1.423(3) .
C26 N1 1.369(3) .
C26 C27 1.401(3) .
C27 C28 1.404(3) .
C27 C40 1.439(4) .
C28 C29 1.386(4) .
C29 C30 1.410(3) .
C29 C49 1.480(3) .
C30 N1 1.324(3) .
C31 C32 1.533(5) .
C31 C33 1.533(5) .
C31 C34 1.535(4) .
C35 C36 1.509(6) .
C35 C38 1.525(4) .
C35 C37 1.531(5) .
C39 C40 1.359(4) .
C41 C42 1.530(4) .
C42 C44 1.534(4) .
C42 C43 1.542(3) .
C45 C47 1.518(5) .
C45 C48 1.526(4) .
C45 C46 1.535(5) .
C49 C50 1.389(4) .
C49 C54 1.392(3) .
C50 C51 1.389(4) .
C51 C52 1.395(4) .
C52 C53 1.383(4) .
C52 C65 1.535(4) .
C53 C54 1.389(4) .
C55 C56 1.390(4) .
C55 C58 1.393(4) .
C56 C57 1.394(4) .
C57 C60 1.389(4) .
C58 C59 1.388(4) .
C59 C60 1.391(4) .
C60 C61 1.536(4) .
C61 C62 1.521(5) .
C61 C63 1.534(5) .
C61 C64 1.535(5) .
C65 C68 1.493(6) .
C65 C67 1.536(5) .
C65 C66 1.544(6) .
C70 N7 1.164(8) .
C70 C71 1.427(9) .
C72 C75 1.432(11) .
C75 N8 1.156(11) .
C76 N9 1.066(8) .
C76 C77 1.499(9) .
N1 Ru1 2.0675(19) .
N2 Ru1 2.0561(19) .
N3 Ru1 2.0520(19) .
N4 Ru1 2.0638(19) .
N5 Ru1 2.0500(19) .
N6 Ru1 2.061(2) .
F1 P2 1.563(4) .
F2A P2 1.576(6) .
F3A P2 1.603(5) .
F4A P2 1.496(6) .
F5A P2 1.583(6) .
F2B P2 1.593(15) .
F3B P2 1.497(13) .
F4B P2 1.631(10) .
F5B P2 1.455(12) .
F6 P2 1.562(4) .
F8 P1 1.594(2) .
F10 P1 1.568(3) .
F7A P1 1.546(11) .
F9A P1 1.510(14) .
F11A P1 1.517(15) .
F12A P1 1.484(14) .
F11B P1 1.582(7) .
F12B P1 1.600(5) .
F9B P1 1.587(7) .
F7B P1 1.589(6) .
C100 C101 1.13339(2) 2_666
C100 N10 1.13339(2) 2_666
C100 N10 1.13342(4) .
C100 C101 1.13342(4) .
