#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:34:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126887.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_7126887
loop_
_publ_author_name
'Dutta, Moumita'
'Das, Kanu'
'Prathapa, Siriyara Jagannatha'
'Srivastava, Hemant Kumar'
'Kumar, Akshai'
_publ_section_title
;
 Selective and high yield transformation of glycerol to lactic acid using
 NNN pincer ruthenium catalysts.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9886
_journal_page_last               9889
_journal_paper_doi               10.1039/d0cc02884c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C55 H43 Cl F6 N5 P3 Ru'
_chemical_formula_sum            'C55 H43 Cl F6 N5 P3 Ru'
_chemical_formula_weight         1117.37
_chemical_name_common            '[(Bim2NNN)RuCl(PPh3)2]PF6'
_chemical_name_systematic        '[(Bim2NNN)RuCl(PPh3)2]PF6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-14 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.722(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9974(5)
_cell_length_b                   38.806(4)
_cell_length_c                   13.9459(7)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.29
_cell_volume                     5404.3(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0848
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.928
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+68.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6798
_reflns_number_total             9501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02884c2.cif
_cod_data_source_block           exp_6773_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126886--7126887.cif.
;
_cod_original_cell_volume        5404.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126887
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58587(8) 0.36262(2) 0.18391(6) 0.0246(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3478(2) 0.35097(8) 0.14440(18) 0.0380(6) Uani 1 1 d . . . . .
P1 P 0.6292(2) 0.30647(7) 0.25391(17) 0.0254(6) Uani 1 1 d . . . . .
P2 P 0.5459(2) 0.41795(7) 0.10821(17) 0.0263(6) Uani 1 1 d . . . . .
N1 N 0.5624(7) 0.3823(2) 0.3216(5) 0.0291(19) Uani 1 1 d . . . . .
N2 N 0.6636(9) 0.4069(3) 0.4491(6) 0.051(3) Uani 1 1 d . . . . .
H71 H 0.724250 0.416947 0.484965 0.061 Uiso 1 1 calc R U . . .
N3 N 0.7747(8) 0.3770(2) 0.2202(5) 0.0258(18) Uani 1 1 d . . . . .
N4 N 0.8846(8) 0.3445(2) -0.0048(6) 0.037(2) Uani 1 1 d . . . . .
H73 H 0.967864 0.347991 -0.014282 0.044 Uiso 1 1 calc R U . . .
N5 N 0.6866(8) 0.3459(2) 0.0643(5) 0.0293(19) Uani 1 1 d . . . . .
C1 C 0.6725(9) 0.3279(3) -0.0211(7) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.5581(11) 0.3119(3) -0.0638(7) 0.037(3) Uani 1 1 d . . . . .
H70 H 0.475990 0.312453 -0.035230 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5734(11) 0.2956(3) -0.1485(8) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.500266 0.284073 -0.177023 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6956(12) 0.2954(3) -0.1954(8) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.699992 0.285175 -0.255514 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8078(12) 0.3102(3) -0.1526(8) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.890058 0.309400 -0.181019 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7934(11) 0.3264(3) -0.0660(7) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.8174(8) 0.3553(3) 0.0722(6) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.8698(8) 0.3721(3) 0.1588(7) 0.028(2) Uani 1 1 d . . . . .
C9 C 1.0000(10) 0.3815(3) 0.1831(8) 0.042(3) Uani 1 1 d . . . . .
H9 H 1.067799 0.378014 0.140669 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0273(10) 0.3962(3) 0.2726(8) 0.039(3) Uani 1 1 d . . . . .
H10 H 1.114844 0.402392 0.290643 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9289(10) 0.4019(3) 0.3340(8) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.948027 0.411855 0.393717 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7982(9) 0.3924(3) 0.3061(6) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.6799(10) 0.3950(3) 0.3601(7) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.5345(12) 0.4006(4) 0.4738(8) 0.049(3) Uani 1 1 d . . . . .
C15 C 0.4659(14) 0.4067(5) 0.5548(9) 0.076(5) Uani 1 1 d . . . . .
H15 H 0.505498 0.418190 0.607332 0.092 Uiso 1 1 calc R U . . .
C16 C 0.3354(14) 0.3950(4) 0.5552(9) 0.075(5) Uani 1 1 d . . . . .
H16 H 0.288801 0.397425 0.610951 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2725(12) 0.3801(3) 0.4776(8) 0.050(3) Uani 1 1 d . U . . .
H17 H 0.182691 0.374078 0.480189 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3396(10) 0.3735(3) 0.3936(8) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.298880 0.361960 0.341590 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4713(10) 0.3854(3) 0.3930(6) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.4594(10) 0.4512(3) 0.1746(8) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.3584(10) 0.4419(3) 0.2313(8) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.339592 0.418743 0.240858 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2830(13) 0.4671(4) 0.2751(11) 0.066(4) Uani 1 1 d . . . . .
H22 H 0.216862 0.460504 0.316046 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3046(15) 0.5011(4) 0.2588(13) 0.082(5) Uani 1 1 d . . . . .
H23 H 0.251000 0.517690 0.286099 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4029(15) 0.5104(3) 0.2037(12) 0.075(5) Uani 1 1 d . . . . .
H24 H 0.418253 0.533810 0.194475 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4848(13) 0.4866(3) 0.1586(10) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.552690 0.493789 0.119866 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4491(10) 0.4182(3) -0.0088(7) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.3377(12) 0.4393(4) -0.0216(8) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.311697 0.453490 0.027850 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2646(14) 0.4389(5) -0.1100(10) 0.088(6) Uani 1 1 d . . . . .
H28 H 0.190041 0.453100 -0.118938 0.105 Uiso 1 1 calc R U . . .
C29 C 0.3007(15) 0.4183(5) -0.1824(10) 0.088(6) Uani 1 1 d . . . . .
H29 H 0.252404 0.418448 -0.241068 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4094(17) 0.3971(4) -0.1683(9) 0.079(5) Uani 1 1 d . . . . .
H30 H 0.433042 0.382455 -0.217567 0.094 Uiso 1 1 calc R U . . .
C31 C 0.4848(13) 0.3968(3) -0.0828(8) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.558936 0.382414 -0.074981 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7051(9) 0.4385(3) 0.0828(7) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.7681(12) 0.4344(4) -0.0019(9) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.722017 0.423446 -0.052669 0.071 Uiso 1 1 calc R U . . .
C34 C 0.8975(13) 0.4460(4) -0.0152(11) 0.078(5) Uani 1 1 d . . . . .
H34 H 0.938550 0.442434 -0.072876 0.093 Uiso 1 1 calc R U . . .
C35 C 0.9645(14) 0.4634(4) 0.0628(12) 0.073(5) Uani 1 1 d . . . . .
H35 H 1.050444 0.472044 0.056197 0.088 Uiso 1 1 calc R U . . .
C36 C 0.9044(13) 0.4675(3) 0.1456(12) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.949997 0.478519 0.196622 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7766(11) 0.4558(3) 0.1568(9) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.736679 0.459349 0.214887 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5676(10) 0.2989(3) 0.3736(7) 0.034(2) Uani 1 1 d . . . . .
C39 C 0.4544(12) 0.2780(3) 0.3830(8) 0.048(3) Uani 1 1 d . . . . .
H39 H 0.417645 0.265983 0.330317 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3977(14) 0.2753(4) 0.4719(9) 0.066(4) Uani 1 1 d . . . . .
H40 H 0.322516 0.261482 0.477568 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4475(14) 0.2919(4) 0.5492(9) 0.066(4) Uani 1 1 d . . . . .
H41 H 0.410459 0.288484 0.608347 0.079 Uiso 1 1 calc R U . . .
C42 C 0.5537(13) 0.3141(3) 0.5416(8) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.585490 0.326464 0.595120 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6135(11) 0.3183(3) 0.4550(7) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.683877 0.333741 0.450087 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5717(11) 0.2667(3) 0.1921(7) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.6337(13) 0.2357(3) 0.2072(10) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.710712 0.234487 0.247112 0.066 Uiso 1 1 calc R U . . .
C46 C 0.5838(17) 0.2061(3) 0.1641(10) 0.070(4) Uani 1 1 d . . . . .
H46 H 0.628401 0.185320 0.174677 0.083 Uiso 1 1 calc R U . . .
C47 C 0.4709(17) 0.2069(4) 0.1067(10) 0.072(5) Uani 1 1 d . . . . .
H47 H 0.438219 0.186781 0.077709 0.086 Uiso 1 1 calc R U . . .
C48 C 0.4052(16) 0.2375(4) 0.0915(9) 0.068(4) Uani 1 1 d . . . . .
H48 H 0.325908 0.238167 0.053893 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4561(13) 0.2672(3) 0.1317(8) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.413151 0.288019 0.118538 0.064 Uiso 1 1 calc R U . . .
C50 C 0.8124(10) 0.2980(3) 0.2622(7) 0.033(2) Uani 1 1 d . . . . .
C51 C 0.8928(11) 0.3038(3) 0.3446(9) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.854208 0.308571 0.402465 0.062 Uiso 1 1 calc R U . . .
C52 C 1.0311(12) 0.3023(4) 0.3400(10) 0.063(4) Uani 1 1 d . . . . .
H52 H 1.084279 0.307370 0.394745 0.076 Uiso 1 1 calc R U . . .
C53 C 1.0910(11) 0.2938(3) 0.2581(11) 0.057(4) Uani 1 1 d . . . . .
H53 H 1.183770 0.292475 0.257083 0.068 Uiso 1 1 calc R U . . .
C54 C 1.0127(12) 0.2870(3) 0.1767(9) 0.052(3) Uani 1 1 d . . . . .
H54 H 1.052268 0.281074 0.119990 0.062 Uiso 1 1 calc R U . . .
C55 C 0.8733(10) 0.2892(3) 0.1793(8) 0.042(3) Uani 1 1 d . . . . .
H55 H 0.820860 0.284614 0.123883 0.050 Uiso 1 1 calc R U . . .
P1_1 P 0.9014(11) 0.4008(3) 0.6762(9) 0.066(5) Uani 0.55(2) 1 d D U P A 1
F1_1 F 0.8034(19) 0.3705(5) 0.6503(18) 0.109(8) Uani 0.55(2) 1 d D U P A 1
F2_1 F 0.798(2) 0.4271(4) 0.6299(17) 0.092(7) Uani 0.55(2) 1 d D U P A 1
F3_1 F 0.997(2) 0.4314(5) 0.703(2) 0.132(9) Uani 0.55(2) 1 d D U P A 1
F4_1 F 1.011(2) 0.3748(5) 0.712(2) 0.125(9) Uani 0.55(2) 1 d D U P A 1
F5_1 F 0.830(3) 0.4047(7) 0.7725(14) 0.150(10) Uani 0.55(2) 1 d D U P A 1
F6_1 F 0.963(3) 0.3982(7) 0.5759(15) 0.156(10) Uani 0.55(2) 1 d D U P A 1
P1_2 P 0.9034(14) 0.4020(4) 0.6744(10) 0.069(6) Uani 0.45(2) 1 d D U P A 2
F1_2 F 1.044(2) 0.3957(8) 0.638(2) 0.129(10) Uani 0.45(2) 1 d D U P A 2
F2_2 F 0.871(3) 0.4272(7) 0.5882(17) 0.121(10) Uani 0.45(2) 1 d D U P A 2
F3_2 F 0.7623(19) 0.4103(8) 0.711(3) 0.145(11) Uani 0.45(2) 1 d D U P A 2
F4_2 F 0.932(4) 0.3789(7) 0.7643(16) 0.131(10) Uani 0.45(2) 1 d D U P A 2
F5_2 F 0.846(3) 0.3728(7) 0.608(2) 0.137(10) Uani 0.45(2) 1 d D U P A 2
F6_2 F 0.960(3) 0.4325(6) 0.7373(14) 0.086(7) Uani 0.45(2) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
N3 Ru1 N1 79.2(3) . . ?
N3 Ru1 N5 78.8(3) . . ?
N1 Ru1 N5 157.7(3) . . ?
N3 Ru1 P2 89.8(2) . . ?
N1 Ru1 P2 93.1(2) . . ?
N5 Ru1 P2 90.2(2) . . ?
N3 Ru1 P1 90.0(2) . . ?
N1 Ru1 P1 89.1(2) . . ?
N5 Ru1 P1 87.6(2) . . ?
P2 Ru1 P1 177.79(9) . . ?
N3 Ru1 Cl1 174.1(2) . . ?
N1 Ru1 Cl1 97.1(2) . . ?
N5 Ru1 Cl1 105.2(2) . . ?
P2 Ru1 Cl1 85.84(9) . . ?
P1 Ru1 Cl1 94.44(9) . . ?
C38 P1 C44 100.4(5) . . ?
C38 P1 C50 106.7(5) . . ?
C44 P1 C50 99.5(5) . . ?
C38 P1 Ru1 116.8(4) . . ?
C44 P1 Ru1 121.3(3) . . ?
C50 P1 Ru1 110.0(3) . . ?
C20 P2 C32 103.1(5) . . ?
C20 P2 C26 101.7(5) . . ?
C32 P2 C26 104.4(5) . . ?
C20 P2 Ru1 118.5(4) . . ?
C32 P2 Ru1 110.1(3) . . ?
C26 P2 Ru1 117.2(4) . . ?
C13 N1 C19 105.6(8) . . ?
C13 N1 Ru1 111.3(6) . . ?
C19 N1 Ru1 142.9(7) . . ?
C13 N2 C14 109.1(9) . . ?
C8 N3 C12 122.6(8) . . ?
C8 N3 Ru1 119.5(6) . . ?
C12 N3 Ru1 118.0(6) . . ?
C7 N4 C6 107.7(8) . . ?
C7 N5 C1 105.4(8) . . ?
C7 N5 Ru1 110.5(6) . . ?
C1 N5 Ru1 144.2(6) . . ?
N5 C1 C6 110.7(9) . . ?
N5 C1 C2 129.4(9) . . ?
C6 C1 C2 119.9(9) . . ?
C3 C2 C1 116.8(10) . . ?
C2 C3 C4 122.8(11) . . ?
C5 C4 C3 120.2(10) . . ?
C4 C5 C6 117.1(11) . . ?
C5 C6 C1 123.0(10) . . ?
C5 C6 N4 132.0(10) . . ?
C1 C6 N4 105.0(9) . . ?
N5 C7 N4 111.2(8) . . ?
N5 C7 C8 119.9(8) . . ?
N4 C7 C8 128.7(8) . . ?
N3 C8 C9 120.1(9) . . ?
N3 C8 C7 111.2(8) . . ?
C9 C8 C7 128.6(9) . . ?
C8 C9 C10 118.2(10) . . ?
C11 C10 C9 121.2(10) . . ?
C10 C11 C12 118.7(10) . . ?
N3 C12 C11 119.1(9) . . ?
N3 C12 C13 112.6(8) . . ?
C11 C12 C13 128.2(9) . . ?
N2 C13 N1 110.5(9) . . ?
N2 C13 C12 130.5(9) . . ?
N1 C13 C12 118.9(8) . . ?
C15 C14 N2 133.5(12) . . ?
C15 C14 C19 120.9(11) . . ?
N2 C14 C19 105.6(9) . . ?
C14 C15 C16 117.1(12) . . ?
C17 C16 C15 122.7(11) . . ?
C16 C17 C18 121.6(12) . . ?
C19 C18 C17 115.8(10) . . ?
N1 C19 C18 128.9(9) . . ?
N1 C19 C14 109.2(9) . . ?
C18 C19 C14 121.7(9) . . ?
C21 C20 C25 119.4(11) . . ?
C21 C20 P2 119.4(9) . . ?
C25 C20 P2 120.8(9) . . ?
C20 C21 C22 120.1(12) . . ?
C23 C22 C21 121.0(14) . . ?
C24 C23 C22 119.3(14) . . ?
C23 C24 C25 123.0(14) . . ?
C24 C25 C20 117.1(12) . . ?
C31 C26 C27 119.5(10) . . ?
C31 C26 P2 120.7(9) . . ?
C27 C26 P2 119.8(9) . . ?
C26 C27 C28 119.3(13) . . ?
C29 C28 C27 121.0(14) . . ?
C28 C29 C30 119.1(12) . . ?
C29 C30 C31 121.7(14) . . ?
C30 C31 C26 119.4(12) . . ?
C33 C32 C37 116.8(10) . . ?
C33 C32 P2 123.7(9) . . ?
C37 C32 P2 119.0(8) . . ?
C32 C33 C34 123.1(14) . . ?
C33 C34 C35 117.3(14) . . ?
C36 C35 C34 120.2(13) . . ?
C35 C36 C37 121.2(14) . . ?
C36 C37 C32 121.4(12) . . ?
C39 C38 C43 117.6(10) . . ?
C39 C38 P1 119.1(8) . . ?
C43 C38 P1 122.3(8) . . ?
C40 C39 C38 119.3(12) . . ?
C41 C40 C39 122.2(13) . . ?
C40 C41 C42 120.1(12) . . ?
C41 C42 C43 120.5(12) . . ?
C42 C43 C38 120.0(11) . . ?
C45 C44 C49 117.4(11) . . ?
C45 C44 P1 122.4(9) . . ?
C49 C44 P1 120.1(9) . . ?
C44 C45 C46 121.0(13) . . ?
C47 C46 C45 121.0(14) . . ?
C46 C47 C48 119.4(12) . . ?
C49 C48 C47 120.1(13) . . ?
C48 C49 C44 121.1(13) . . ?
C55 C50 C51 118.3(10) . . ?
C55 C50 P1 117.8(8) . . ?
C51 C50 P1 123.5(8) . . ?
C52 C51 C50 119.6(12) . . ?
C53 C52 C51 121.9(13) . . ?
C52 C53 C54 119.1(11) . . ?
C53 C54 C55 119.8(12) . . ?
C50 C55 C54 121.2(11) . . ?
F4_1 P1_1 F5_1 97.2(15) . . ?
F4_1 P1_1 F6_1 87.1(13) . . ?
F5_1 P1_1 F6_1 175.5(15) . . ?
F4_1 P1_1 F3_1 90.3(10) . . ?
F5_1 P1_1 F3_1 90.9(11) . . ?
F6_1 P1_1 F3_1 90.3(11) . . ?
F4_1 P1_1 F1_1 90.6(10) . . ?
F5_1 P1_1 F1_1 88.1(11) . . ?
F6_1 P1_1 F1_1 90.7(11) . . ?
F3_1 P1_1 F1_1 178.7(12) . . ?
F4_1 P1_1 F2_1 174.4(15) . . ?
F5_1 P1_1 F2_1 88.4(13) . . ?
F6_1 P1_1 F2_1 87.3(12) . . ?
F3_1 P1_1 F2_1 89.3(10) . . ?
F1_1 P1_1 F2_1 89.9(10) . . ?
F1_2 P1_2 F4_2 92.3(12) . . ?
F1_2 P1_2 F3_2 177.2(14) . . ?
F4_2 P1_2 F3_2 89.3(12) . . ?
F1_2 P1_2 F5_2 90.1(12) . . ?
F4_2 P1_2 F5_2 96.2(17) . . ?
F3_2 P1_2 F5_2 92.0(12) . . ?
F1_2 P1_2 F6_2 89.8(11) . . ?
F4_2 P1_2 F6_2 86.4(14) . . ?
F3_2 P1_2 F6_2 88.0(11) . . ?
F5_2 P1_2 F6_2 177.4(16) . . ?
F1_2 P1_2 F2_2 90.2(12) . . ?
F4_2 P1_2 F2_2 176.2(16) . . ?
F3_2 P1_2 F2_2 88.1(12) . . ?
F5_2 P1_2 F2_2 86.6(15) . . ?
F6_2 P1_2 F2_2 90.8(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.010(8) . ?
Ru1 N1 2.089(7) . ?
Ru1 N5 2.092(8) . ?
Ru1 P2 2.417(3) . ?
Ru1 P1 2.418(3) . ?
Ru1 Cl1 2.459(2) . ?
P1 C38 1.830(10) . ?
P1 C44 1.845(11) . ?
P1 C50 1.859(10) . ?
P2 C20 1.829(11) . ?
P2 C32 1.830(10) . ?
P2 C26 1.857(10) . ?
N1 C13 1.362(12) . ?
N1 C19 1.386(12) . ?
N2 C13 1.342(12) . ?
N2 C14 1.374(14) . ?
N3 C8 1.323(11) . ?
N3 C12 1.348(11) . ?
N4 C7 1.361(11) . ?
N4 C6 1.407(13) . ?
N5 C7 1.357(11) . ?
N5 C1 1.383(12) . ?
C1 C6 1.388(13) . ?
C1 C2 1.408(14) . ?
C2 C3 1.354(14) . ?
C3 C4 1.413(16) . ?
C4 C5 1.372(16) . ?
C5 C6 1.374(14) . ?
C7 C8 1.448(13) . ?
C8 C9 1.379(13) . ?
C9 C10 1.389(15) . ?
C10 C11 1.352(15) . ?
C11 C12 1.395(13) . ?
C12 C13 1.435(13) . ?
C14 C15 1.370(16) . ?
C14 C19 1.397(14) . ?
C15 C16 1.382(19) . ?
C16 C17 1.355(17) . ?
C17 C18 1.400(14) . ?
C18 C19 1.396(14) . ?
C20 C21 1.361(15) . ?
C20 C25 1.419(16) . ?
C21 C22 1.391(16) . ?
C22 C23 1.36(2) . ?
C23 C24 1.33(2) . ?
C24 C25 1.402(18) . ?
C26 C31 1.384(15) . ?
C26 C27 1.387(16) . ?
C27 C28 1.403(16) . ?
C28 C29 1.35(2) . ?
C29 C30 1.37(2) . ?
C30 C31 1.380(16) . ?
C32 C33 1.374(15) . ?
C32 C37 1.398(15) . ?
C33 C34 1.389(17) . ?
C34 C35 1.42(2) . ?
C35 C36 1.337(19) . ?
C36 C37 1.373(16) . ?
C38 C39 1.404(15) . ?
C38 C43 1.420(14) . ?
C39 C40 1.391(15) . ?
C40 C41 1.332(19) . ?
C41 C42 1.376(18) . ?
C42 C43 1.382(15) . ?
C44 C45 1.366(15) . ?
C44 C49 1.397(15) . ?
C45 C46 1.377(17) . ?
C46 C47 1.35(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.368(16) . ?
C50 C55 1.375(14) . ?
C50 C51 1.389(15) . ?
C51 C52 1.389(16) . ?
C52 C53 1.356(18) . ?
C53 C54 1.373(17) . ?
C54 C55 1.398(15) . ?
P1_1 F4_1 1.551(11) . ?
P1_1 F5_1 1.555(12) . ?
P1_1 F6_1 1.556(12) . ?
P1_1 F3_1 1.558(12) . ?
P1_1 F1_1 1.561(12) . ?
P1_1 F2_1 1.574(11) . ?
P1_2 F1_2 1.543(13) . ?
P1_2 F4_2 1.555(12) . ?
P1_2 F3_2 1.559(13) . ?
P1_2 F5_2 1.559(12) . ?
P1_2 F6_2 1.561(12) . ?
P1_2 F2_2 1.572(12) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N5 C1 C6 -0.5(11) . . . . ?
Ru1 N5 C1 C6 -178.5(9) . . . . ?
C7 N5 C1 C2 179.0(11) . . . . ?
Ru1 N5 C1 C2 1.0(19) . . . . ?
N5 C1 C2 C3 -179.5(11) . . . . ?
C6 C1 C2 C3 -0.1(16) . . . . ?
C1 C2 C3 C4 -2.5(18) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -3.1(18) . . . . ?
C4 C5 C6 C1 0.7(18) . . . . ?
C4 C5 C6 N4 -178.5(11) . . . . ?
N5 C1 C6 C5 -179.5(10) . . . . ?
C2 C1 C6 C5 1.0(17) . . . . ?
N5 C1 C6 N4 -0.1(12) . . . . ?
C2 C1 C6 N4 -179.7(9) . . . . ?
C7 N4 C6 C5 179.9(12) . . . . ?
C7 N4 C6 C1 0.6(12) . . . . ?
C1 N5 C7 N4 0.9(11) . . . . ?
Ru1 N5 C7 N4 179.6(7) . . . . ?
C1 N5 C7 C8 -174.3(9) . . . . ?
Ru1 N5 C7 C8 4.5(12) . . . . ?
C6 N4 C7 N5 -1.0(12) . . . . ?
C6 N4 C7 C8 173.6(10) . . . . ?
C12 N3 C8 C9 2.8(15) . . . . ?
Ru1 N3 C8 C9 -179.3(8) . . . . ?
C12 N3 C8 C7 -179.5(9) . . . . ?
Ru1 N3 C8 C7 -1.6(11) . . . . ?
N5 C7 C8 N3 -2.1(14) . . . . ?
N4 C7 C8 N3 -176.3(10) . . . . ?
N5 C7 C8 C9 175.3(10) . . . . ?
N4 C7 C8 C9 1.1(19) . . . . ?
N3 C8 C9 C10 -0.4(16) . . . . ?
C7 C8 C9 C10 -177.6(10) . . . . ?
C8 C9 C10 C11 -1.1(17) . . . . ?
C9 C10 C11 C12 0.3(17) . . . . ?
C8 N3 C12 C11 -3.6(15) . . . . ?
Ru1 N3 C12 C11 178.5(8) . . . . ?
C8 N3 C12 C13 179.7(9) . . . . ?
Ru1 N3 C12 C13 1.7(11) . . . . ?
C10 C11 C12 N3 2.0(16) . . . . ?
C10 C11 C12 C13 178.2(11) . . . . ?
C14 N2 C13 N1 3.1(14) . . . . ?
C14 N2 C13 C12 -173.1(12) . . . . ?
C19 N1 C13 N2 -2.6(12) . . . . ?
Ru1 N1 C13 N2 -178.9(7) . . . . ?
C19 N1 C13 C12 174.2(9) . . . . ?
Ru1 N1 C13 C12 -2.1(12) . . . . ?
N3 C12 C13 N2 176.4(11) . . . . ?
C11 C12 C13 N2 0(2) . . . . ?
N3 C12 C13 N1 0.4(14) . . . . ?
C11 C12 C13 N1 -176.0(11) . . . . ?
C13 N2 C14 C15 178.7(16) . . . . ?
C13 N2 C14 C19 -2.3(14) . . . . ?
N2 C14 C15 C16 -176.9(15) . . . . ?
C19 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C13 N1 C19 C18 -174.1(11) . . . . ?
Ru1 N1 C19 C18 0(2) . . . . ?
C13 N1 C19 C14 1.1(12) . . . . ?
Ru1 N1 C19 C14 175.4(9) . . . . ?
C17 C18 C19 N1 178.9(11) . . . . ?
C17 C18 C19 C14 4.3(17) . . . . ?
C15 C14 C19 N1 179.8(13) . . . . ?
N2 C14 C19 N1 0.7(14) . . . . ?
C15 C14 C19 C18 -5(2) . . . . ?
N2 C14 C19 C18 176.3(11) . . . . ?
C32 P2 C20 C21 -159.1(9) . . . . ?
C26 P2 C20 C21 92.8(9) . . . . ?
Ru1 P2 C20 C21 -37.2(10) . . . . ?
C32 P2 C20 C25 28.9(10) . . . . ?
C26 P2 C20 C25 -79.2(10) . . . . ?
Ru1 P2 C20 C25 150.8(8) . . . . ?
C25 C20 C21 C22 -1.7(17) . . . . ?
P2 C20 C21 C22 -173.8(9) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 C20 0(2) . . . . ?
C21 C20 C25 C24 0.5(18) . . . . ?
P2 C20 C25 C24 172.5(10) . . . . ?
C20 P2 C26 C31 178.3(10) . . . . ?
C32 P2 C26 C31 71.3(11) . . . . ?
Ru1 P2 C26 C31 -50.9(11) . . . . ?
C20 P2 C26 C27 -3.5(12) . . . . ?
C32 P2 C26 C27 -110.5(11) . . . . ?
Ru1 P2 C26 C27 127.3(10) . . . . ?
C31 C26 C27 C28 -1(2) . . . . ?
P2 C26 C27 C28 -179.3(12) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
C27 C26 C31 C30 1(2) . . . . ?
P2 C26 C31 C30 178.7(11) . . . . ?
C20 P2 C32 C33 -141.9(10) . . . . ?
C26 P2 C32 C33 -35.9(11) . . . . ?
Ru1 P2 C32 C33 90.7(10) . . . . ?
C20 P2 C32 C37 46.7(9) . . . . ?
C26 P2 C32 C37 152.6(9) . . . . ?
Ru1 P2 C32 C37 -80.7(9) . . . . ?
C37 C32 C33 C34 1.3(19) . . . . ?
P2 C32 C33 C34 -170.4(11) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C33 C32 C37 C36 -1.1(17) . . . . ?
P2 C32 C37 C36 170.9(9) . . . . ?
C44 P1 C38 C39 -27.6(10) . . . . ?
C50 P1 C38 C39 -130.9(9) . . . . ?
Ru1 P1 C38 C39 105.6(9) . . . . ?
C44 P1 C38 C43 164.5(9) . . . . ?
C50 P1 C38 C43 61.2(10) . . . . ?
Ru1 P1 C38 C43 -62.3(9) . . . . ?
C43 C38 C39 C40 -4.1(17) . . . . ?
P1 C38 C39 C40 -172.6(10) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 4(2) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C41 C42 C43 C38 -1.5(19) . . . . ?
C39 C38 C43 C42 5.0(16) . . . . ?
P1 C38 C43 C42 173.0(9) . . . . ?
C38 P1 C44 C45 -75.4(10) . . . . ?
C50 P1 C44 C45 33.7(10) . . . . ?
Ru1 P1 C44 C45 154.1(8) . . . . ?
C38 P1 C44 C49 100.7(9) . . . . ?
C50 P1 C44 C49 -150.2(9) . . . . ?
Ru1 P1 C44 C49 -29.8(10) . . . . ?
C49 C44 C45 C46 0.1(18) . . . . ?
P1 C44 C45 C46 176.3(10) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C44 -3(2) . . . . ?
C45 C44 C49 C48 1.9(18) . . . . ?
P1 C44 C49 C48 -174.4(10) . . . . ?
C38 P1 C50 C55 156.1(9) . . . . ?
C44 P1 C50 C55 52.2(9) . . . . ?
Ru1 P1 C50 C55 -76.2(9) . . . . ?
C38 P1 C50 C51 -31.5(11) . . . . ?
C44 P1 C50 C51 -135.5(10) . . . . ?
Ru1 P1 C50 C51 96.2(10) . . . . ?
C55 C50 C51 C52 3.3(18) . . . . ?
P1 C50 C51 C52 -169.1(10) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 0.2(19) . . . . ?
C51 C50 C55 C54 -1.7(17) . . . . ?
P1 C50 C55 C54 171.1(9) . . . . ?
C53 C54 C55 C50 0.0(19) . . . . ?
