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#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006671.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_7006671
loop_
_publ_author_name
'Schäfer, Bernhard'
'Görls, Helmar'
'Presselt, Martin'
'Schmitt, Michael'
'Popp, Jürgen'
'Henry, William'
'Vos, Johannes G.'
'Rau, Sven'
_publ_section_title
;
 Derivatives of dipyrido[3,2-a:2',3'-c]phenazine and its ruthenium
 complexes, influence of arylic substitution on photophysical
 properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2225
_journal_page_last               2231
_journal_paper_doi               10.1039/b512773d
_journal_year                    2006
_chemical_formula_sum            'C58 H62 Br2 F12 N10 P2 Ru'
_chemical_formula_weight         1450.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.617(1)
_cell_angle_beta                 97.359(1)
_cell_angle_gamma                98.611(1)
_cell_formula_units_Z            2
_cell_length_a                   12.7435(3)
_cell_length_b                   15.0747(3)
_cell_length_c                   16.6350(4)
_cell_measurement_temperature    183(2)
_cell_volume                     3129.95(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22044
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9519
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.672
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         14161
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0904P)²+10.7115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                10601
_reflns_number_total             14161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512773d.txt
_cod_data_source_block           FO1978_1
_cod_original_cell_volume        3129.9(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006671
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.74133(3) 0.59807(3) 0.72791(2) 0.02611(11) Uani 1 1 d . . .
Br1 Br 0.22549(5) 1.04216(4) 0.32760(4) 0.05024(18) Uani 1 1 d . . .
Br2 Br 0.18711(6) 1.11970(5) 0.50983(4) 0.0590(2) Uani 1 1 d . . .
N1 N 0.6730(3) 0.6263(3) 0.6141(2) 0.0283(8) Uani 1 1 d . . .
N2 N 0.6495(3) 0.6930(3) 0.7574(2) 0.0304(8) Uani 1 1 d . . .
N3 N 0.4590(3) 0.8294(3) 0.4799(3) 0.0352(9) Uani 1 1 d . . .
N4 N 0.4357(3) 0.9031(3) 0.6338(3) 0.0343(9) Uani 1 1 d . . .
N5 N 0.6294(3) 0.4851(3) 0.7280(2) 0.0296(8) Uani 1 1 d . . .
N6 N 0.8212(3) 0.5009(3) 0.6870(2) 0.0278(8) Uani 1 1 d . . .
N7 N 0.8074(3) 0.5889(3) 0.8460(3) 0.0335(9) Uani 1 1 d . . .
N8 N 0.8693(3) 0.7004(3) 0.7397(3) 0.0315(9) Uani 1 1 d . . .
C1 C 0.6818(4) 0.5862(4) 0.5420(3) 0.0344(11) Uani 1 1 d . . .
H1A H 0.7226 0.5384 0.5412 0.041 Uiso 1 1 calc R . .
C2 C 0.6329(4) 0.6129(4) 0.4691(3) 0.0392(12) Uani 1 1 d . . .
H2A H 0.6402 0.5834 0.4194 0.047 Uiso 1 1 calc R . .
C3 C 0.5736(4) 0.6822(4) 0.4693(3) 0.0379(12) Uani 1 1 d . . .
H3A H 0.5399 0.7010 0.4197 0.045 Uiso 1 1 calc R . .
C4 C 0.5638(4) 0.7245(3) 0.5429(3) 0.0311(10) Uani 1 1 d . . .
C5 C 0.6127(4) 0.6928(3) 0.6136(3) 0.0287(9) Uani 1 1 d . . .
C6 C 0.6011(4) 0.7307(3) 0.6924(3) 0.0285(9) Uani 1 1 d . . .
C7 C 0.5421(4) 0.8009(3) 0.7002(3) 0.0310(10) Uani 1 1 d . . .
C8 C 0.5347(4) 0.8352(4) 0.7777(3) 0.0371(11) Uani 1 1 d . . .
H8A H 0.4963 0.8836 0.7847 0.044 Uiso 1 1 calc R . .
C9 C 0.5840(5) 0.7976(4) 0.8436(3) 0.0420(12) Uani 1 1 d . . .
H9A H 0.5799 0.8197 0.8969 0.050 Uiso 1 1 calc R . .
C10 C 0.6402(4) 0.7268(4) 0.8320(3) 0.0367(11) Uani 1 1 d . . .
H10A H 0.6732 0.7012 0.8783 0.044 Uiso 1 1 calc R . .
C11 C 0.5018(4) 0.7980(3) 0.5485(3) 0.0325(10) Uani 1 1 d . . .
C12 C 0.4917(4) 0.8362(3) 0.6266(3) 0.0302(10) Uani 1 1 d . . .
C13 C 0.4023(4) 0.8971(3) 0.4881(3) 0.0351(11) Uani 1 1 d . . .
C14 C 0.3535(4) 0.9327(4) 0.4163(3) 0.0389(12) Uani 1 1 d . . .
H14A H 0.3645 0.9110 0.3644 0.047 Uiso 1 1 calc R . .
C15 C 0.2912(4) 0.9977(4) 0.4225(4) 0.0402(12) Uani 1 1 d . . .
C16 C 0.2774(4) 1.0320(4) 0.5006(4) 0.0398(12) Uani 1 1 d . . .
C17 C 0.3247(4) 1.0010(4) 0.5691(4) 0.0407(12) Uani 1 1 d . . .
H17A H 0.3145 1.0247 0.6206 0.049 Uiso 1 1 calc R . .
C18 C 0.3896(4) 0.9331(3) 0.5642(3) 0.0352(11) Uani 1 1 d . . .
C19 C 0.5322(4) 0.4825(4) 0.7523(3) 0.0330(10) Uani 1 1 d . . .
H19A H 0.5065 0.5374 0.7614 0.040 Uiso 1 1 calc R . .
C20 C 0.4693(4) 0.4035(4) 0.7644(3) 0.0359(11) Uani 1 1 d . . .
H20A H 0.4013 0.4049 0.7817 0.043 Uiso 1 1 calc R . .
C21 C 0.5029(4) 0.3210(4) 0.7520(3) 0.0354(11) Uani 1 1 d . . .
C22 C 0.6019(4) 0.3247(3) 0.7231(3) 0.0323(10) Uani 1 1 d . . .
H22A H 0.6280 0.2704 0.7120 0.039 Uiso 1 1 calc R . .
C23 C 0.6621(4) 0.4060(3) 0.7103(3) 0.0289(10) Uani 1 1 d . . .
C24 C 0.7682(4) 0.4157(3) 0.6808(3) 0.0277(9) Uani 1 1 d . . .
C25 C 0.8103(4) 0.3458(3) 0.6471(3) 0.0314(10) Uani 1 1 d . . .
H25A H 0.7706 0.2869 0.6429 0.038 Uiso 1 1 calc R . .
C26 C 0.9104(4) 0.3607(3) 0.6192(3) 0.0308(10) Uani 1 1 d . A .
C27 C 0.9652(4) 0.4477(3) 0.6289(3) 0.0327(10) Uani 1 1 d . . .
H27A H 1.0343 0.4612 0.6126 0.039 Uiso 1 1 calc R . .
C28 C 0.9185(4) 0.5155(3) 0.6628(3) 0.0305(10) Uani 1 1 d . . .
H28A H 0.9575 0.5747 0.6689 0.037 Uiso 1 1 calc R . .
C29 C 0.4357(5) 0.2343(4) 0.7713(3) 0.0420(12) Uani 1 1 d . . .
C30 C 0.3200(5) 0.2305(5) 0.7290(5) 0.0591(17) Uani 1 1 d . . .
H30A H 0.3198 0.2303 0.6701 0.089 Uiso 1 1 calc R . .
H30B H 0.2909 0.2832 0.7470 0.089 Uiso 1 1 calc R . .
H30C H 0.2757 0.1758 0.7432 0.089 Uiso 1 1 calc R . .
C31 C 0.4358(7) 0.2347(5) 0.8637(4) 0.0610(18) Uani 1 1 d . . .
H31A H 0.5092 0.2369 0.8906 0.091 Uiso 1 1 calc R . .
H31B H 0.3913 0.1800 0.8778 0.091 Uiso 1 1 calc R . .
H31C H 0.4068 0.2875 0.8816 0.091 Uiso 1 1 calc R . .
C32 C 0.4778(5) 0.1510(4) 0.7427(4) 0.0512(15) Uani 1 1 d . . .
H32A H 0.5513 0.1517 0.7689 0.077 Uiso 1 1 calc R . .
H32B H 0.4770 0.1507 0.6837 0.077 Uiso 1 1 calc R . .
H32C H 0.4323 0.0970 0.7570 0.077 Uiso 1 1 calc R . .
C33 C 0.9593(4) 0.2845(4) 0.5820(4) 0.0400(12) Uani 1 1 d . . .
C34 C 1.0505(12) 0.2672(10) 0.6445(8) 0.052(3) Uani 0.50 1 d P A 1
H34A H 1.1133 0.3127 0.6417 0.078 Uiso 0.50 1 calc PR A 1
H34B H 1.0683 0.2074 0.6333 0.078 Uiso 0.50 1 calc PR A 1
H34C H 1.0288 0.2702 0.6988 0.078 Uiso 0.50 1 calc PR A 1
C35 C 0.8831(12) 0.2037(9) 0.5601(11) 0.051(3) Uani 0.50 1 d P A 1
H35A H 0.8372 0.2121 0.5098 0.077 Uiso 0.50 1 calc PR A 1
H35B H 0.8389 0.1910 0.6037 0.077 Uiso 0.50 1 calc PR A 1
H35C H 0.9216 0.1533 0.5519 0.077 Uiso 0.50 1 calc PR A 1
C36 C 1.0043(12) 0.3188(11) 0.5037(9) 0.047(3) Uani 0.50 1 d P A 1
H36A H 0.9613 0.3621 0.4791 0.071 Uiso 0.50 1 calc PR A 1
H36B H 1.0012 0.2679 0.4650 0.071 Uiso 0.50 1 calc PR A 1
H36C H 1.0788 0.3478 0.5177 0.071 Uiso 0.50 1 calc PR A 1
C34A C 0.9813(19) 0.2139(12) 0.6497(12) 0.082(5) Uani 0.50 1 d P A 2
H34D H 1.0337 0.2434 0.6943 0.123 Uiso 0.50 1 calc PR A 2
H34E H 1.0095 0.1637 0.6257 0.123 Uiso 0.50 1 calc PR A 2
H34F H 0.9143 0.1912 0.6704 0.123 Uiso 0.50 1 calc PR A 2
C35A C 0.8767(16) 0.2318(14) 0.5162(12) 0.078(6) Uani 0.50 1 d P A 2
H35D H 0.8584 0.2715 0.4727 0.116 Uiso 0.50 1 calc PR A 2
H35E H 0.8120 0.2084 0.5397 0.116 Uiso 0.50 1 calc PR A 2
H35F H 0.9068 0.1817 0.4940 0.116 Uiso 0.50 1 calc PR A 2
C36A C 1.0582(18) 0.3181(13) 0.5456(18) 0.100(9) Uani 0.50 1 d P A 2
H36D H 1.0412 0.3595 0.5032 0.150 Uiso 0.50 1 calc PR A 2
H36E H 1.0853 0.2672 0.5220 0.150 Uiso 0.50 1 calc PR A 2
H36F H 1.1128 0.3496 0.5878 0.150 Uiso 0.50 1 calc PR A 2
C37 C 0.7684(5) 0.5293(4) 0.8981(3) 0.0413(12) Uani 1 1 d . . .
H37A H 0.7130 0.4816 0.8776 0.050 Uiso 1 1 calc R . .
C38 C 0.8062(5) 0.5352(5) 0.9799(4) 0.0508(15) Uani 1 1 d . . .
H38A H 0.7767 0.4918 1.0145 0.061 Uiso 1 1 calc R . .
C39 C 0.8864(5) 0.6032(6) 1.0119(4) 0.0581(19) Uani 1 1 d . B .
C40 C 0.9282(5) 0.6617(6) 0.9579(4) 0.0580(18) Uani 1 1 d . . .
H40A H 0.9855 0.7083 0.9770 0.070 Uiso 1 1 calc R . .
C41 C 0.8881(4) 0.6536(4) 0.8756(3) 0.0404(12) Uani 1 1 d . . .
C42 C 0.9261(4) 0.7162(4) 0.8134(3) 0.0393(12) Uani 1 1 d . . .
C43 C 1.0124(5) 0.7846(5) 0.8304(4) 0.0526(15) Uani 1 1 d . . .
H43A H 1.0504 0.7936 0.8837 0.063 Uiso 1 1 calc R . .
C44 C 1.0435(5) 0.8399(4) 0.7698(4) 0.0503(15) Uani 1 1 d . C .
C45 C 0.9850(5) 0.8226(4) 0.6936(4) 0.0464(14) Uani 1 1 d . . .
H45A H 1.0037 0.8586 0.6501 0.056 Uiso 1 1 calc R . .
C46 C 0.8991(4) 0.7532(3) 0.6803(4) 0.0376(11) Uani 1 1 d . . .
H46A H 0.8602 0.7426 0.6274 0.045 Uiso 1 1 calc R . .
C47 C 0.9230(5) 0.6098(7) 1.1023(4) 0.089(3) Uani 1 1 d D . .
C48 C 0.8328(10) 0.6282(12) 1.1481(9) 0.066(4) Uiso 0.50 1 d PD B 1
H48A H 0.8134 0.6870 1.1344 0.099 Uiso 0.50 1 calc PR B 1
H48B H 0.8560 0.6280 1.2065 0.099 Uiso 0.50 1 calc PR B 1
H48C H 0.7705 0.5816 1.1329 0.099 Uiso 0.50 1 calc PR B 1
C49 C 0.9408(18) 0.5174(9) 1.1314(13) 0.096(6) Uiso 0.50 1 d PD B 1
H49A H 0.9379 0.4759 1.0844 0.144 Uiso 0.50 1 calc PR B 1
H49B H 0.8849 0.4946 1.1642 0.144 Uiso 0.50 1 calc PR B 1
H49C H 1.0112 0.5223 1.1643 0.144 Uiso 0.50 1 calc PR B 1
C50 C 1.0305(9) 0.6676(11) 1.1286(10) 0.070(4) Uiso 0.50 1 d PD B 1
H50A H 1.0274 0.7291 1.1121 0.105 Uiso 0.50 1 calc PR B 1
H50B H 1.0859 0.6433 1.1030 0.105 Uiso 0.50 1 calc PR B 1
H50C H 1.0477 0.6677 1.1877 0.105 Uiso 0.50 1 calc PR B 1
C48A C 0.912(3) 0.7068(11) 1.122(2) 0.161(12) Uiso 0.50 1 d PD B 2
H48D H 0.8987 0.7379 1.0720 0.241 Uiso 0.50 1 calc PR B 2
H48E H 0.9776 0.7370 1.1548 0.241 Uiso 0.50 1 calc PR B 2
H48F H 0.8513 0.7079 1.1534 0.241 Uiso 0.50 1 calc PR B 2
C49A C 0.8445(13) 0.5799(14) 1.1606(10) 0.081(5) Uiso 0.50 1 d PD B 2
H49D H 0.7997 0.6264 1.1671 0.121 Uiso 0.50 1 calc PR B 2
H49E H 0.8838 0.5700 1.2134 0.121 Uiso 0.50 1 calc PR B 2
H49F H 0.7990 0.5238 1.1391 0.121 Uiso 0.50 1 calc PR B 2
C50A C 1.0430(6) 0.6217(11) 1.1249(9) 0.057(3) Uiso 0.50 1 d PD B 2
H50D H 1.0743 0.6830 1.1143 0.085 Uiso 0.50 1 calc PR B 2
H50E H 1.0727 0.5787 1.0925 0.085 Uiso 0.50 1 calc PR B 2
H50F H 1.0600 0.6112 1.1827 0.085 Uiso 0.50 1 calc PR B 2
C51 C 1.1374(5) 0.9171(5) 0.7853(4) 0.075(2) Uani 1 1 d D . .
C52 C 1.1180(16) 0.9929(10) 0.7295(11) 0.077(5) Uiso 0.50 1 d PD C 1
H52A H 1.1784 1.0421 0.7403 0.115 Uiso 0.50 1 calc PR C 1
H52B H 1.0519 1.0148 0.7395 0.115 Uiso 0.50 1 calc PR C 1
H52C H 1.1111 0.9707 0.6729 0.115 Uiso 0.50 1 calc PR C 1
C53 C 1.2260(13) 0.8869(14) 0.7431(13) 0.063(5) Uiso 0.50 1 d PD C 1
H53A H 1.2888 0.9340 0.7506 0.094 Uiso 0.50 1 calc PR C 1
H53B H 1.2008 0.8755 0.6850 0.094 Uiso 0.50 1 calc PR C 1
H53C H 1.2453 0.8316 0.7664 0.094 Uiso 0.50 1 calc PR C 1
C54 C 1.1859(13) 0.9258(12) 0.8742(5) 0.067(4) Uiso 0.50 1 d PD C 1
H54A H 1.2452 0.9761 0.8824 0.100 Uiso 0.50 1 calc PR C 1
H54B H 1.2126 0.8701 0.8895 0.100 Uiso 0.50 1 calc PR C 1
H54C H 1.1310 0.9368 0.9079 0.100 Uiso 0.50 1 calc PR C 1
C52A C 1.2408(18) 0.888(3) 0.766(2) 0.135(15) Uiso 0.50 1 d PD C 2
H52D H 1.2991 0.9392 0.7759 0.202 Uiso 0.50 1 calc PR C 2
H52E H 1.2322 0.8678 0.7083 0.202 Uiso 0.50 1 calc PR C 2
H52F H 1.2579 0.8391 0.7997 0.202 Uiso 0.50 1 calc PR C 2
C53A C 1.0989(17) 1.0056(9) 0.7654(14) 0.086(6) Uiso 0.50 1 d PD C 2
H53D H 1.1595 1.0547 0.7756 0.130 Uiso 0.50 1 calc PR C 2
H53E H 1.0444 1.0159 0.7996 0.130 Uiso 0.50 1 calc PR C 2
H53F H 1.0681 1.0033 0.7081 0.130 Uiso 0.50 1 calc PR C 2
C54A C 1.146(2) 0.9617(17) 0.8694(8) 0.114(8) Uiso 0.50 1 d PD C 2
H54D H 1.2065 1.0112 0.8767 0.171 Uiso 0.50 1 calc PR C 2
H54E H 1.1579 0.9176 0.9104 0.171 Uiso 0.50 1 calc PR C 2
H54F H 1.0798 0.9853 0.8754 0.171 Uiso 0.50 1 calc PR C 2
P2 P 0.5000 0.0000 0.0000 0.0533(6) Uani 1 2 d S . .
F21 F 0.3950(4) 0.0467(3) -0.0028(3) 0.0777(13) Uani 1 1 d . . .
F22 F 0.5109(5) -0.0008(4) 0.0955(3) 0.1004(18) Uani 1 1 d . . .
F23 F 0.5707(5) 0.0953(3) 0.0069(4) 0.1052(19) Uani 1 1 d . . .
P3 P 0.5000 0.5000 0.0000 0.0466(5) Uani 1 2 d S . .
F31 F 0.5933(4) 0.5156(4) 0.0739(2) 0.0769(13) Uani 1 1 d . . .
F32 F 0.4411(4) 0.4183(3) 0.0441(3) 0.0750(13) Uani 1 1 d . . .
F33 F 0.4364(3) 0.5678(3) 0.0435(2) 0.0562(9) Uani 1 1 d . . .
P1 P 0.72491(13) 0.39793(11) 0.35612(12) 0.0501(4) Uani 1 1 d . . .
F11 F 0.7360(4) 0.4969(3) 0.3234(3) 0.0718(12) Uani 1 1 d . . .
F12 F 0.6195(3) 0.4157(3) 0.3935(3) 0.0765(13) Uani 1 1 d . . .
F13 F 0.7965(4) 0.4383(3) 0.4379(3) 0.0755(12) Uani 1 1 d . . .
F14 F 0.8285(3) 0.3808(3) 0.3196(3) 0.0816(14) Uani 1 1 d . . .
F15 F 0.6502(4) 0.3612(5) 0.2741(4) 0.110(2) Uani 1 1 d . . .
F16 F 0.7125(4) 0.3004(3) 0.3895(5) 0.110(2) Uani 1 1 d . . .
N1AN N 0.2251(7) 0.8266(6) 0.2330(6) 0.099(2) Uiso 1 1 d . . .
C1AN C 0.2255(15) 0.9201(13) 0.1064(12) 0.162(6) Uiso 1 1 d . . .
H1A1 H 0.1782 0.9651 0.1103 0.243 Uiso 1 1 calc . . .
H1A2 H 0.2011 0.8820 0.0568 0.243 Uiso 1 1 calc . . .
H1A3 H 0.2988 0.9503 0.1048 0.243 Uiso 1 1 calc . . .
C2AN C 0.2232(8) 0.8647(7) 0.1767(7) 0.091(3) Uiso 1 1 d . . .
N2AN N 0.8006(11) 0.2675(9) 0.0114(8) 0.147(4) Uiso 1 1 d . . .
C3AN C 0.6545(10) 0.3000(8) 0.0919(8) 0.107(3) Uiso 1 1 d . . .
H3A1 H 0.5930 0.3145 0.0558 0.161 Uiso 1 1 calc . . .
H3A2 H 0.6794 0.3491 0.1330 0.161 Uiso 1 1 calc . . .
H3A3 H 0.6331 0.2444 0.1187 0.161 Uiso 1 1 calc . . .
C4AN C 0.7355(9) 0.2890(8) 0.0476(7) 0.097(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ru N5 78.61(16) . . ?
N6 Ru N7 92.41(16) . . ?
N5 Ru N7 94.41(17) . . ?
N6 Ru N8 96.20(16) . . ?
N5 Ru N8 170.86(16) . . ?
N7 Ru N8 78.17(17) . . ?
N6 Ru N1 95.07(15) . . ?
N5 Ru N1 90.71(16) . . ?
N7 Ru N1 171.65(17) . . ?
N8 Ru N1 97.29(16) . . ?
N6 Ru N2 173.69(16) . . ?
N5 Ru N2 98.77(16) . . ?
N7 Ru N2 93.52(16) . . ?
N8 Ru N2 87.13(16) . . ?
N1 Ru N2 79.16(16) . . ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Ru 114.5(3) . . ?
C1 N1 Ru 127.7(3) . . ?
C6 N2 C10 117.3(4) . . ?
C6 N2 Ru 114.2(3) . . ?
C10 N2 Ru 128.2(3) . . ?
C11 N3 C13 116.1(5) . . ?
C12 N4 C18 116.7(5) . . ?
C19 N5 C23 118.1(4) . . ?
C19 N5 Ru 125.5(3) . . ?
C23 N5 Ru 116.0(3) . . ?
C28 N6 C24 117.9(4) . . ?
C28 N6 Ru 125.6(3) . . ?
C24 N6 Ru 116.4(3) . . ?
C41 N7 C37 117.8(5) . . ?
C41 N7 Ru 116.6(3) . . ?
C37 N7 Ru 125.1(4) . . ?
C42 N8 C46 117.8(5) . . ?
C42 N8 Ru 116.6(3) . . ?
C46 N8 Ru 125.6(4) . . ?
N1 C1 C2 121.9(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 119.2(5) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C11 119.3(5) . . ?
C3 C4 C11 122.7(4) . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 120.8(4) . . ?
N2 C6 C7 122.7(4) . . ?
N2 C6 C5 115.8(4) . . ?
C7 C6 C5 121.5(4) . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C12 122.5(4) . . ?
C6 C7 C12 118.6(4) . . ?
C9 C8 C7 118.7(5) . . ?
C8 C9 C10 119.8(5) . . ?
N2 C10 C9 122.6(5) . . ?
N3 C11 C12 121.9(5) . . ?
N3 C11 C4 118.3(5) . . ?
C12 C11 C4 119.8(4) . . ?
N4 C12 C11 121.3(4) . . ?
N4 C12 C7 118.7(5) . . ?
C11 C12 C7 120.0(4) . . ?
N3 C13 C18 122.3(5) . . ?
N3 C13 C14 118.4(5) . . ?
C18 C13 C14 119.2(5) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 Br1 119.3(5) . . ?
C16 C15 Br1 120.8(4) . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 Br2 118.5(5) . . ?
C15 C16 Br2 120.1(4) . . ?
C16 C17 C18 119.8(5) . . ?
N4 C18 C13 121.6(5) . . ?
N4 C18 C17 118.6(5) . . ?
C13 C18 C17 119.8(5) . . ?
N5 C19 C20 122.3(5) . . ?
C19 C20 C21 121.3(5) . . ?
C20 C21 C22 115.7(5) . . ?
C20 C21 C29 120.7(5) . . ?
C22 C21 C29 123.6(5) . . ?
C23 C22 C21 121.0(5) . . ?
N5 C23 C22 121.3(4) . . ?
N5 C23 C24 114.2(4) . . ?
C22 C23 C24 124.4(4) . . ?
N6 C24 C25 121.5(4) . . ?
N6 C24 C23 114.0(4) . . ?
C25 C24 C23 124.5(4) . . ?
C24 C25 C26 121.1(4) . . ?
C27 C26 C25 116.5(4) . . ?
C27 C26 C33 121.2(4) . . ?
C25 C26 C33 122.3(4) . . ?
C26 C27 C28 119.9(4) . . ?
N6 C28 C27 123.0(5) . . ?
C21 C29 C32 112.6(5) . . ?
C21 C29 C30 109.3(5) . . ?
C32 C29 C30 108.0(5) . . ?
C21 C29 C31 107.7(5) . . ?
C32 C29 C31 109.7(5) . . ?
C30 C29 C31 109.4(5) . . ?
C35 C33 C36A 128.6(11) . . ?
C35 C33 C34 111.4(10) . . ?
C36A C33 C34 75.5(14) . . ?
C35 C33 C35A 33.3(9) . . ?
C36A C33 C35A 108.8(15) . . ?
C34 C33 C35A 138.5(10) . . ?
C35 C33 C26 113.5(7) . . ?
C36A C33 C26 112.7(8) . . ?
C34 C33 C26 106.1(6) . . ?
C35A C33 C26 109.4(8) . . ?
C35 C33 C36 108.2(10) . . ?
C36A C33 C36 34.8(11) . . ?
C34 C33 C36 109.7(9) . . ?
C35A C33 C36 79.0(12) . . ?
C26 C33 C36 107.9(7) . . ?
C35 C33 C34A 72.6(11) . . ?
C36A C33 C34A 111.6(14) . . ?
C34 C33 C34A 41.8(9) . . ?
C35A C33 C34A 105.0(13) . . ?
C26 C33 C34A 109.0(7) . . ?
C36 C33 C34A 138.8(10) . . ?
N7 C37 C38 122.3(6) . . ?
C37 C38 C39 120.6(6) . . ?
C40 C39 C38 116.6(6) . . ?
C40 C39 C47 124.2(7) . . ?
C38 C39 C47 119.3(6) . . ?
C39 C40 C41 121.2(6) . . ?
N7 C41 C40 121.4(5) . . ?
N7 C41 C42 114.0(5) . . ?
C40 C41 C42 124.6(6) . . ?
N8 C42 C43 122.7(5) . . ?
N8 C42 C41 114.2(5) . . ?
C43 C42 C41 123.2(5) . . ?
C42 C43 C44 120.1(6) . . ?
C45 C44 C43 116.8(6) . . ?
C45 C44 C51 120.8(6) . . ?
C43 C44 C51 122.4(6) . . ?
C44 C45 C46 120.5(6) . . ?
N8 C46 C45 122.2(5) . . ?
C39 C47 C50A 114.2(7) . . ?
C39 C47 C49A 120.0(9) . . ?
C50A C47 C49A 123.5(10) . . ?
C39 C47 C48 110.3(8) . . ?
C50A C47 C48 132.9(10) . . ?
C49A C47 C48 30.4(8) . . ?
C39 C47 C50 115.2(9) . . ?
C50A C47 C50 28.1(8) . . ?
C49A C47 C50 123.0(11) . . ?
C48 C47 C50 115.8(11) . . ?
C39 C47 C48A 100.6(15) . . ?
C50A C47 C48A 96.0(16) . . ?
C49A C47 C48A 88.9(16) . . ?
C48 C47 C48A 61.0(15) . . ?
C50 C47 C48A 68.0(15) . . ?
C39 C47 C49 109.6(11) . . ?
C50A C47 C49 77.5(11) . . ?
C49A C47 C49 70.9(12) . . ?
C48 C47 C49 101.3(12) . . ?
C50 C47 C49 103.2(12) . . ?
C48A C47 C49 149.1(17) . . ?
C53A C51 C54A 78.7(14) . . ?
C53A C51 C52A 126.4(18) . . ?
C54A C51 C52A 114.0(18) . . ?
C53A C51 C52 26.8(10) . . ?
C54A C51 C52 103.0(14) . . ?
C52A C51 C52 105.5(17) . . ?
C53A C51 C53 120.2(13) . . ?
C54A C51 C53 128.2(15) . . ?
C52A C51 C53 14.9(18) . . ?
C52 C51 C53 95.9(12) . . ?
C53A C51 C44 110.0(10) . . ?
C54A C51 C44 111.9(11) . . ?
C52A C51 C44 111.6(17) . . ?
C52 C51 C44 110.3(9) . . ?
C53 C51 C44 105.5(9) . . ?
C53A C51 C54 106.7(12) . . ?
C54A C51 C54 30.2(11) . . ?
C52A C51 C54 88.0(15) . . ?
C52 C51 C54 127.2(12) . . ?
C53 C51 C54 102.9(12) . . ?
C44 C51 C54 111.3(8) . . ?
C51 C53A C54A 50.7(7) . . ?
C51 C54A C53A 50.6(7) . . ?
F23 P2 F23 179.999(1) 2_655 . ?
F23 P2 F22 90.3(4) 2_655 . ?
F23 P2 F22 89.7(4) . . ?
F23 P2 F22 89.7(4) 2_655 2_655 ?
F23 P2 F22 90.3(4) . 2_655 ?
F22 P2 F22 180.0 . 2_655 ?
F23 P2 F21 89.6(3) 2_655 2_655 ?
F23 P2 F21 90.4(3) . 2_655 ?
F22 P2 F21 89.0(3) . 2_655 ?
F22 P2 F21 91.0(3) 2_655 2_655 ?
F23 P2 F21 90.4(3) 2_655 . ?
F23 P2 F21 89.6(3) . . ?
F22 P2 F21 91.0(3) . . ?
F22 P2 F21 89.0(3) 2_655 . ?
F21 P2 F21 180.0 2_655 . ?
F31 P3 F31 179.998(2) 2_665 . ?
F31 P3 F32 89.8(3) 2_665 2_665 ?
F31 P3 F32 90.2(3) . 2_665 ?
F31 P3 F32 90.2(3) 2_665 . ?
F31 P3 F32 89.8(3) . . ?
F32 P3 F32 180.000(1) 2_665 . ?
F31 P3 F33 90.2(2) 2_665 2_665 ?
F31 P3 F33 89.8(2) . 2_665 ?
F32 P3 F33 90.1(2) 2_665 2_665 ?
F32 P3 F33 89.9(2) . 2_665 ?
F31 P3 F33 89.8(2) 2_665 . ?
F31 P3 F33 90.2(2) . . ?
F32 P3 F33 89.9(2) 2_665 . ?
F32 P3 F33 90.1(2) . . ?
F33 P3 F33 179.998(1) 2_665 . ?
F14 P1 F16 90.2(3) . . ?
F14 P1 F13 90.0(3) . . ?
F16 P1 F13 91.3(3) . . ?
F14 P1 F15 91.8(3) . . ?
F16 P1 F15 90.6(4) . . ?
F13 P1 F15 177.4(3) . . ?
F14 P1 F11 90.8(3) . . ?
F16 P1 F11 179.0(3) . . ?
F13 P1 F11 88.4(3) . . ?
F15 P1 F11 89.7(3) . . ?
F14 P1 F12 179.8(3) . . ?
F16 P1 F12 89.9(3) . . ?
F13 P1 F12 89.8(3) . . ?
F15 P1 F12 88.4(3) . . ?
F11 P1 F12 89.1(2) . . ?
N1AN C2AN C1AN 175.9(14) . . ?
N2AN C4AN C3AN 170.9(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N6 2.052(4) . ?
Ru N5 2.051(4) . ?
Ru N7 2.053(4) . ?
Ru N8 2.056(4) . ?
Ru N1 2.063(4) . ?
Ru N2 2.065(4) . ?
Br1 C15 1.880(5) . ?
Br2 C16 1.894(5) . ?
N1 C5 1.352(6) . ?
N1 C1 1.353(6) . ?
N2 C6 1.357(6) . ?
N2 C10 1.355(7) . ?
N3 C11 1.331(7) . ?
N3 C13 1.348(7) . ?
N4 C12 1.330(6) . ?
N4 C18 1.352(7) . ?
N5 C19 1.347(6) . ?
N5 C23 1.358(6) . ?
N6 C28 1.342(6) . ?
N6 C24 1.353(6) . ?
N7 C41 1.340(7) . ?
N7 C37 1.351(7) . ?
N8 C42 1.338(7) . ?
N8 C46 1.343(7) . ?
C1 C2 1.389(7) . ?
C2 C3 1.378(7) . ?
C3 C4 1.393(7) . ?
C4 C5 1.390(7) . ?
C4 C11 1.462(7) . ?
C5 C6 1.448(7) . ?
C6 C7 1.399(7) . ?
C7 C8 1.396(7) . ?
C7 C12 1.460(7) . ?
C8 C9 1.372(8) . ?
C9 C10 1.392(8) . ?
C11 C12 1.435(7) . ?
C13 C18 1.400(8) . ?
C13 C14 1.432(7) . ?
C14 C15 1.359(7) . ?
C15 C16 1.425(9) . ?
C16 C17 1.349(8) . ?
C17 C18 1.417(7) . ?
C19 C20 1.368(7) . ?
C20 C21 1.393(8) . ?
C21 C22 1.400(7) . ?
C21 C29 1.518(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.485(6) . ?
C24 C25 1.388(7) . ?
C25 C26 1.402(7) . ?
C26 C27 1.386(7) . ?
C26 C33 1.536(7) . ?
C27 C28 1.396(7) . ?
C29 C32 1.525(9) . ?
C29 C30 1.542(9) . ?
C29 C31 1.536(8) . ?
C33 C35 1.445(15) . ?
C33 C36A 1.495(18) . ?
C33 C34 1.516(13) . ?
C33 C35A 1.531(17) . ?
C33 C36 1.561(16) . ?
C33 C34A 1.599(17) . ?
C37 C38 1.381(8) . ?
C38 C39 1.377(10) . ?
C39 C40 1.377(10) . ?
C39 C47 1.512(9) . ?
C40 C41 1.393(8) . ?
C41 C42 1.497(8) . ?
C42 C43 1.385(8) . ?
C43 C44 1.386(9) . ?
C44 C45 1.382(9) . ?
C44 C51 1.529(9) . ?
C45 C46 1.386(8) . ?
C47 C50A 1.509(4) . ?
C47 C49A 1.512(4) . ?
C47 C48 1.512(4) . ?
C47 C50 1.515(4) . ?
C47 C48A 1.524(4) . ?
C47 C49 1.527(4) . ?
C51 C53A 1.519(3) . ?
C51 C54A 1.520(3) . ?
C51 C52A 1.520(3) . ?
C51 C52 1.521(3) . ?
C51 C53 1.521(3) . ?
C51 C54 1.522(3) . ?
C53A C54A 1.93(3) . ?
P2 F23 1.570(5) 2_655 ?
P2 F23 1.570(5) . ?
P2 F22 1.577(5) . ?
P2 F22 1.577(5) 2_655 ?
P2 F21 1.598(4) 2_655 ?
P2 F21 1.598(4) . ?
P3 F31 1.583(4) 2_665 ?
P3 F31 1.583(4) . ?
P3 F32 1.592(4) 2_665 ?
P3 F32 1.592(4) . ?
P3 F33 1.606(4) 2_665 ?
P3 F33 1.606(4) . ?
P1 F14 1.574(4) . ?
P1 F16 1.579(5) . ?
P1 F13 1.588(5) . ?
P1 F15 1.594(5) . ?
P1 F11 1.596(5) . ?
P1 F12 1.605(4) . ?
N1AN C2AN 1.111(12) . ?
C1AN C2AN 1.456(19) . ?
N2AN C4AN 1.164(15) . ?
C3AN C4AN 1.371(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152314
