#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/42/4124268.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_4124268
loop_
_publ_author_name
'Matheu, Roc'
'Ertem, Mehmed Z.'
'Benet-Buchholz, Jordi'
'Coronado, Eugenio'
'Batista, Victor S.'
'Sala, Xavier'
'Llobet, Antoni'
_publ_section_title
;
 Intramolecular proton transfer boosts water oxidation catalyzed by a Ru
 complex.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150812101708002
_journal_paper_doi               10.1021/jacs.5b06541
_journal_year                    2015
_chemical_formula_sum            'C27 H19 F6 N5 O4 P Ru'
_chemical_formula_weight         723.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                91.533(3)
_cell_angle_beta                 92.887(3)
_cell_angle_gamma                96.953(4)
_cell_formula_units_Z            4
_cell_length_a                   8.6402(8)
_cell_length_b                   15.9864(15)
_cell_length_c                   19.0675(17)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.56
_cell_volume                     2609.6(4)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41758
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_min         1.070
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.241
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14325
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0689
_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/[σ²(Fo²)+(0.0239P)²+13.6174P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9910
_reflns_number_total             14325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06541_si_002.cif
_cod_data_source_block           Roc9_24bulkC_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124268
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
Ru1A Ru 0.28764(4) 0.22303(2) 0.24468(2) 0.01343(9) Uani 1 1 d . . . . .
N1A N 0.1625(5) 0.1234(3) 0.2912(2) 0.0165(8) Uani 1 1 d . . . . .
N2A N 0.4274(5) 0.1289(3) 0.2400(2) 0.0168(8) Uani 1 1 d . . . . .
N3A N 0.4919(5) 0.2766(3) 0.1958(2) 0.0143(8) Uani 1 1 d . . . . .
N5A N 0.3803(5) 0.2649(2) 0.3447(2) 0.0152(8) Uani 1 1 d . . . . .
O1A O 0.0573(4) 0.2616(2) 0.26351(18) 0.0207(8) Uani 1 1 d . . . . .
O2A O -0.1648(4) 0.2275(3) 0.3165(2) 0.0314(9) Uani 1 1 d . . . . .
O3A O 0.2808(4) 0.3668(2) 0.22971(18) 0.0186(7) Uani 1 1 d . . . . .
O4A O 0.4028(4) 0.4854(2) 0.18709(19) 0.0230(8) Uani 1 1 d . . . . .
C1A C -0.0375(6) 0.2123(3) 0.2977(3) 0.0213(11) Uani 1 1 d . . . . .
C2A C 0.0219(6) 0.1291(3) 0.3134(3) 0.0188(10) Uani 1 1 d . . . . .
C3A C -0.0590(6) 0.0644(3) 0.3490(3) 0.0236(11) Uani 1 1 d . . . . .
H3A H -0.1609 0.0690 0.3640 0.028 Uiso 1 1 calc R U . . .
C4A C 0.0119(6) -0.0066(3) 0.3620(3) 0.0235(11) Uani 1 1 d . . . . .
H4A H -0.0402 -0.0510 0.3872 0.028 Uiso 1 1 calc R U . . .
C5A C 0.1594(6) -0.0135(3) 0.3383(3) 0.0226(11) Uani 1 1 d . . . . .
H5A H 0.2092 -0.0622 0.3472 0.027 Uiso 1 1 calc R U . . .
C6A C 0.2324(6) 0.0524(3) 0.3013(2) 0.0160(10) Uani 1 1 d . . . . .
C7A C 0.3816(6) 0.0550(3) 0.2702(3) 0.0184(10) Uani 1 1 d . . . . .
C8A C 0.4713(6) -0.0120(3) 0.2671(3) 0.0232(11) Uani 1 1 d . . . . .
H8A H 0.4392 -0.0636 0.2888 0.028 Uiso 1 1 calc R U . . .
C9A C 0.6070(7) -0.0013(3) 0.2320(3) 0.0250(12) Uani 1 1 d . . . . .
H9A H 0.6693 -0.0462 0.2290 0.030 Uiso 1 1 calc R U . . .
C10A C 0.6537(6) 0.0742(3) 0.2010(3) 0.0227(11) Uani 1 1 d . . . . .
H10A H 0.7474 0.0812 0.1767 0.027 Uiso 1 1 calc R U . . .
C11A C 0.5614(6) 0.1401(3) 0.2059(2) 0.0161(10) Uani 1 1 d . . . . .
C12A C 0.5985(6) 0.2245(3) 0.1807(2) 0.0174(10) Uani 1 1 d . . . . .
C13A C 0.7339(6) 0.2532(3) 0.1472(3) 0.0213(11) Uani 1 1 d . . . . .
H13A H 0.8069 0.2157 0.1358 0.026 Uiso 1 1 calc R U . . .
C14A C 0.7594(6) 0.3370(3) 0.1309(3) 0.0245(11) Uani 1 1 d . . . . .
H14A H 0.8516 0.3580 0.1087 0.029 Uiso 1 1 calc R U . . .
C15A C 0.6509(6) 0.3905(3) 0.1469(3) 0.0196(10) Uani 1 1 d . . . . .
H15A H 0.6672 0.4484 0.1358 0.024 Uiso 1 1 calc R U . . .
C16A C 0.5185(6) 0.3582(3) 0.1794(2) 0.0153(9) Uani 1 1 d . . . . .
C17A C 0.3917(6) 0.4093(3) 0.1998(3) 0.0177(10) Uani 1 1 d . . . . .
N4A N 0.180(3) 0.1927(7) 0.1460(8) 0.020(2) Uani 0.596(17) 1 d D U P A 1
C18A C 0.136(3) 0.2527(6) 0.1038(9) 0.022(2) Uani 0.596(17) 1 d D U P A 1
H18A H 0.1648 0.3101 0.1180 0.026 Uiso 0.596(17) 1 calc R U P A 1
C19A C 0.051(3) 0.2349(6) 0.0409(10) 0.025(2) Uani 0.596(17) 1 d D U P A 1
H19A H 0.0317 0.2786 0.0101 0.029 Uiso 0.596(17) 1 calc R U P A 1
C20A C -0.0063(14) 0.1514(6) 0.0236(5) 0.0258(19) Uani 0.596(17) 1 d D U P A 1
H20A H -0.0711 0.1374 -0.0178 0.031 Uiso 0.596(17) 1 calc R U P A 1
C21A C 0.0329(13) 0.0892(5) 0.0677(5) 0.026(2) Uani 0.596(17) 1 d D U P A 1
H21A H -0.0024 0.0315 0.0566 0.031 Uiso 0.596(17) 1 calc R U P A 1
C22A C 0.1240(15) 0.1123(6) 0.1281(5) 0.0233(19) Uani 0.596(17) 1 d D U P A 1
H22A H 0.1489 0.0693 0.1586 0.028 Uiso 0.596(17) 1 calc R U P A 1
N4A' N 0.189(4) 0.1859(8) 0.1433(11) 0.014(3) Uani 0.404(17) 1 d D U P A 2
C18' C 0.128(4) 0.2435(7) 0.1038(12) 0.016(3) Uani 0.404(17) 1 d D U P A 2
H18' H 0.1400 0.3005 0.1207 0.019 Uiso 0.404(17) 1 calc R U P A 2
C19' C 0.048(4) 0.2236(8) 0.0399(13) 0.018(3) Uani 0.404(17) 1 d D U P A 2
H19' H -0.0067 0.2639 0.0165 0.022 Uiso 0.404(17) 1 calc R U P A 2
C20' C 0.0491(18) 0.1432(8) 0.0104(7) 0.020(2) Uani 0.404(17) 1 d D U P A 2
H20' H 0.0018 0.1287 -0.0350 0.024 Uiso 0.404(17) 1 calc R U P A 2
C21' C 0.1202(17) 0.0849(7) 0.0485(6) 0.019(3) Uani 0.404(17) 1 d D U P A 2
H21' H 0.1228 0.0295 0.0296 0.023 Uiso 0.404(17) 1 calc R U P A 2
C22' C 0.1874(18) 0.1082(7) 0.1142(6) 0.015(2) Uani 0.404(17) 1 d D U P A 2
H22' H 0.2352 0.0675 0.1403 0.018 Uiso 0.404(17) 1 calc R U P A 2
C23A C 0.2990(6) 0.3096(3) 0.3874(3) 0.0199(10) Uani 1 1 d . . . . .
H23A H 0.1956 0.3180 0.3726 0.024 Uiso 1 1 calc R U . . .
C24A C 0.3596(7) 0.3435(3) 0.4518(3) 0.0268(12) Uani 1 1 d . . . . .
H24A H 0.2980 0.3733 0.4813 0.032 Uiso 1 1 calc R U . . .
C25A C 0.5113(7) 0.3334(4) 0.4722(3) 0.0302(13) Uani 1 1 d . . . . .
H25A H 0.5566 0.3572 0.5158 0.036 Uiso 1 1 calc R U . . .
C26A C 0.5962(7) 0.2890(4) 0.4293(3) 0.0298(13) Uani 1 1 d . . . . .
H26A H 0.7009 0.2815 0.4425 0.036 Uiso 1 1 calc R U . . .
C27A C 0.5263(6) 0.2552(3) 0.3662(3) 0.0236(11) Uani 1 1 d . . . . .
H27A H 0.5851 0.2237 0.3368 0.028 Uiso 1 1 calc R U . . .
Ru1B Ru 0.76080(4) 0.73795(2) 0.25807(2) 0.01537(10) Uani 1 1 d . . . . .
N1B N 0.5952(5) 0.6443(2) 0.3020(2) 0.0142(8) Uani 1 1 d . . . . .
N2B N 0.8523(5) 0.6035(3) 0.2641(2) 0.0178(9) Uani 1 1 d . . . . .
N3B N 0.9901(5) 0.7331(3) 0.2108(2) 0.0150(8) Uani 1 1 d . . . . .
N4B N 0.8565(5) 0.7682(3) 0.3597(2) 0.0172(8) Uani 1 1 d . . . . .
N5B N 0.6673(5) 0.7130(3) 0.1555(2) 0.0184(9) Uani 1 1 d . . . . .
O1B O 0.5714(4) 0.7986(2) 0.27646(18) 0.0185(7) Uani 1 1 d . U . . .
O2B O 0.3253(4) 0.7925(2) 0.30902(18) 0.0206(8) Uani 1 1 d . . . . .
O3B O 0.8437(4) 0.8582(2) 0.23570(18) 0.0210(8) Uani 1 1 d . . . . .
O4B O 1.0069(5) 0.9488(2) 0.1800(2) 0.0286(9) Uani 1 1 d . . . . .
C1B C 0.4454(6) 0.7606(3) 0.2997(2) 0.0152(10) Uani 1 1 d . . . . .
C2B C 0.4565(6) 0.6708(3) 0.3164(2) 0.0164(10) Uani 1 1 d . . . . .
C3B C 0.3403(6) 0.6193(3) 0.3466(2) 0.0177(10) Uani 1 1 d . . . . .
H3B H 0.2436 0.6392 0.3555 0.021 Uiso 1 1 calc R U . . .
C4B C 0.3665(6) 0.5378(3) 0.3641(3) 0.0208(10) Uani 1 1 d . . . . .
H4B H 0.2876 0.5010 0.3844 0.025 Uiso 1 1 calc R U . . .
C5B C 0.5086(6) 0.5118(3) 0.3513(3) 0.0189(10) Uani 1 1 d . . . . .
H5B H 0.5305 0.4573 0.3643 0.023 Uiso 1 1 calc R U . . .
C6B C 0.6195(6) 0.5653(3) 0.3195(2) 0.0168(10) Uani 1 1 d . . . . .
C7B C 0.7676(6) 0.5423(3) 0.2973(2) 0.0162(10) Uani 1 1 d . . . . .
C8B C 0.8202(6) 0.4628(3) 0.3044(3) 0.0213(11) Uani 1 1 d . . . . .
H8B H 0.7618 0.4196 0.3287 0.026 Uiso 1 1 calc R U . . .
C9B C 0.9576(7) 0.4491(4) 0.2756(3) 0.0267(13) Uani 1 1 d . . . . .
H9B H 0.9953 0.3960 0.2804 0.032 Uiso 1 1 calc R U . . .
C10B C 1.0413(7) 0.5112(4) 0.2399(3) 0.0265(12) Uani 1 1 d . . . . .
H10B H 1.1350 0.5013 0.2188 0.032 Uiso 1 1 calc R U . . .
C11B C 0.9851(6) 0.5896(3) 0.2352(3) 0.0198(11) Uani 1 1 d . . . . .
C12B C 1.0601(5) 0.6621(3) 0.2010(2) 0.0165(10) Uani 1 1 d . . . . .
C13B C 1.1923(6) 0.6635(4) 0.1626(3) 0.0251(12) Uani 1 1 d . . . . .
H13B H 1.2399 0.6137 0.1554 0.030 Uiso 1 1 calc R U . . .
C14B C 1.2540(6) 0.7391(4) 0.1348(3) 0.0261(12) Uani 1 1 d . . . . .
H14B H 1.3430 0.7407 0.1074 0.031 Uiso 1 1 calc R U . . .
C15B C 1.1869(6) 0.8116(4) 0.1468(3) 0.0238(11) Uani 1 1 d . . . . .
H15B H 1.2311 0.8641 0.1299 0.029 Uiso 1 1 calc R U . . .
C16B C 1.0518(6) 0.8055(3) 0.1845(3) 0.0184(10) Uani 1 1 d . . . . .
C17B C 0.9660(6) 0.8787(3) 0.1998(3) 0.0200(10) Uani 1 1 d . . . . .
C18B C 1.0078(6) 0.7636(3) 0.3750(3) 0.0230(11) Uani 1 1 d . . . . .
H18B H 1.0677 0.7428 0.3395 0.028 Uiso 1 1 calc R U . . .
C19B C 1.0815(7) 0.7875(4) 0.4393(3) 0.0296(13) Uani 1 1 d . . . . .
H19B H 1.1896 0.7832 0.4473 0.036 Uiso 1 1 calc R U . . .
C20B C 0.9984(7) 0.8176(4) 0.4916(3) 0.0325(14) Uani 1 1 d . . . . .
H20B H 1.0466 0.8327 0.5368 0.039 Uiso 1 1 calc R U . . .
C21B C 0.8431(7) 0.8252(3) 0.4771(3) 0.0266(12) Uani 1 1 d . . . . .
H21B H 0.7825 0.8469 0.5119 0.032 Uiso 1 1 calc R U . . .
C22B C 0.7762(6) 0.8009(3) 0.4109(3) 0.0252(12) Uani 1 1 d . . . . .
H22B H 0.6696 0.8075 0.4010 0.030 Uiso 1 1 calc R U . . .
C23B C 0.6099(6) 0.6335(3) 0.1335(3) 0.0232(11) Uani 1 1 d . . . . .
H23B H 0.6102 0.5896 0.1661 0.028 Uiso 1 1 calc R U . . .
C24B C 0.5513(7) 0.6138(4) 0.0659(3) 0.0320(14) Uani 1 1 d . . . . .
H24B H 0.5095 0.5577 0.0525 0.038 Uiso 1 1 calc R U . . .
C25B C 0.5542(8) 0.6774(4) 0.0177(3) 0.0359(15) Uani 1 1 d . . . . .
H25B H 0.5199 0.6650 -0.0300 0.043 Uiso 1 1 calc R U . . .
C26B C 0.6080(7) 0.7590(4) 0.0404(3) 0.0322(13) Uani 1 1 d . . . . .
H26B H 0.6078 0.8039 0.0088 0.039 Uiso 1 1 calc R U . . .
C27B C 0.6616(6) 0.7746(4) 0.1091(3) 0.0268(12) Uani 1 1 d . . . . .
H27B H 0.6961 0.8311 0.1245 0.032 Uiso 1 1 calc R U . . .
P1C P 0.0000 0.5000 0.0000 0.0256(4) Uani 1 2 d S . P . .
F1C F 0.1405(5) 0.5727(3) 0.0125(2) 0.0607(12) Uani 1 1 d . . . . .
F2C F -0.0840(6) 0.5358(3) 0.0647(2) 0.0633(13) Uani 1 1 d . . . . .
F3C F 0.0848(5) 0.4428(3) 0.0524(2) 0.0617(13) Uani 1 1 d . . . . .
P1D P 1.0000 0.5000 0.5000 0.0228(4) Uani 1 2 d S . P . .
F1D F 1.0405(5) 0.5654(3) 0.4401(2) 0.0499(10) Uani 1 1 d . . . . .
F2D F 0.8198(4) 0.4925(3) 0.47405(19) 0.0450(10) Uani 1 1 d . . . . .
F3D F 1.0256(4) 0.4248(2) 0.44657(18) 0.0395(9) Uani 1 1 d . . . . .
P1E P 0.5000 0.0000 0.0000 0.0506(8) Uani 1 2 d S . P . .
F1E F 0.5214(9) 0.0850(3) 0.0447(3) 0.116(3) Uani 1 1 d . . . . .
F2E F 0.3806(8) -0.0391(5) 0.0528(3) 0.118(2) Uani 1 1 d . . . . .
F3E F 0.6358(7) -0.0323(3) 0.0478(2) 0.0681(14) Uani 1 1 d . . . . .
P1F P 0.5000 0.0000 0.5000 0.0327(5) Uani 1 2 d S . P . .
F1F F 0.4436(6) 0.0632(3) 0.4440(2) 0.0627(13) Uani 1 1 d . . . . .
F2F F 0.4738(6) -0.0751(3) 0.4425(2) 0.0648(14) Uani 1 1 d . . . . .
F3F F 0.6732(5) 0.0208(4) 0.4787(3) 0.0778(15) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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
N2A Ru1A N1A 76.01(16) . .
N2A Ru1A N4A 94.0(5) . .
N1A Ru1A N4A 93.5(6) . .
N2A Ru1A N5A 92.66(15) . .
N1A Ru1A N5A 88.20(16) . .
N4A Ru1A N5A 173.4(4) . .
N2A Ru1A N4A' 90.0(6) . .
N1A Ru1A N4A' 92.9(8) . .
N5A Ru1A N4A' 177.3(5) . .
N2A Ru1A N3A 74.69(16) . .
N1A Ru1A N3A 150.68(14) . .
N4A Ru1A N3A 89.4(7) . .
N5A Ru1A N3A 92.26(15) . .
N4A' Ru1A N3A 88.0(10) . .
N2A Ru1A O1A 148.60(16) . .
N1A Ru1A O1A 73.37(14) . .
N4A Ru1A O1A 81.2(7) . .
N5A Ru1A O1A 93.19(14) . .
N4A' Ru1A O1A 84.8(9) . .
N3A Ru1A O1A 135.78(14) . .
N2A Ru1A O3A 143.71(15) . .
N1A Ru1A O3A 139.25(13) . .
N4A Ru1A O3A 92.0(3) . .
N5A Ru1A O3A 82.52(14) . .
N4A' Ru1A O3A 95.0(4) . .
N3A Ru1A O3A 69.63(13) . .
O1A Ru1A O3A 67.68(13) . .
C2A N1A C6A 120.7(5) . .
C2A N1A Ru1A 121.4(3) . .
C6A N1A Ru1A 117.8(3) . .
C11A N2A C7A 120.9(4) . .
C11A N2A Ru1A 120.3(3) . .
C7A N2A Ru1A 118.8(3) . .
C16A N3A C12A 119.2(4) . .
C16A N3A Ru1A 123.6(3) . .
C12A N3A Ru1A 117.2(3) . .
C27A N5A C23A 117.3(4) . .
C27A N5A Ru1A 121.6(3) . .
C23A N5A Ru1A 120.8(3) . .
C1A O1A Ru1A 118.1(3) . .
C17A O3A Ru1A 119.5(3) . .
O2A C1A O1A 125.8(5) . .
O2A C1A C2A 121.0(5) . .
O1A C1A C2A 113.3(4) . .
N1A C2A C3A 121.8(5) . .
N1A C2A C1A 113.5(5) . .
C3A C2A C1A 124.7(5) . .
C4A C3A C2A 118.4(5) . .
C3A C4A C5A 120.3(5) . .
C6A C5A C4A 118.5(5) . .
N1A C6A C5A 120.2(5) . .
N1A C6A C7A 113.3(4) . .
C5A C6A C7A 126.5(4) . .
N2A C7A C8A 121.1(5) . .
N2A C7A C6A 113.7(4) . .
C8A C7A C6A 125.2(5) . .
C9A C8A C7A 118.4(5) . .
C8A C9A C10A 120.5(5) . .
C9A C10A C11A 119.4(5) . .
N2A C11A C10A 119.7(5) . .
N2A C11A C12A 113.9(4) . .
C10A C11A C12A 126.3(5) . .
N3A C12A C13A 121.4(5) . .
N3A C12A C11A 113.6(4) . .
C13A C12A C11A 125.0(4) . .
C14A C13A C12A 118.6(4) . .
C13A C14A C15A 120.0(5) . .
C16A C15A C14A 118.7(5) . .
N3A C16A C15A 122.1(4) . .
N3A C16A C17A 113.7(4) . .
C15A C16A C17A 124.2(4) . .
O4A C17A O3A 126.9(5) . .
O4A C17A C16A 119.6(5) . .
O3A C17A C16A 113.5(4) . .
C18A N4A C22A 117.1(7) . .
C18A N4A Ru1A 121.3(6) . .
C22A N4A Ru1A 120.3(8) . .
N4A C18A C19A 123.1(7) . .
C18A C19A C20A 118.5(8) . .
C21A C20A C19A 118.8(6) . .
C22A C21A C20A 118.7(7) . .
N4A C22A C21A 123.4(7) . .
C18' N4A' C22' 117.2(8) . .
C18' N4A' Ru1A 118.8(9) . .
C22' N4A' Ru1A 124.0(8) . .
N4A' C18' C19' 123.0(7) . .
C18' C19' C20' 118.4(8) . .
C21' C20' C19' 118.8(7) . .
C22' C21' C20' 119.0(7) . .
N4A' C22' C21' 123.1(7) . .
N5A C23A C24A 122.8(5) . .
C25A C24A C23A 118.5(5) . .
C26A C25A C24A 119.5(5) . .
C25A C26A C27A 118.7(5) . .
N5A C27A C26A 123.1(5) . .
O3B Ru1B O1B 79.10(14) . .
O3B Ru1B N5B 91.89(16) . .
O1B Ru1B N5B 87.68(14) . .
O3B Ru1B N4B 85.74(15) . .
O1B Ru1B N4B 91.54(15) . .
N5B Ru1B N4B 177.61(17) . .
O3B Ru1B N1B 153.25(14) . .
O1B Ru1B N1B 74.98(14) . .
N5B Ru1B N1B 93.54(16) . .
N4B Ru1B N1B 88.44(15) . .
O3B Ru1B N3B 73.05(14) . .
O1B Ru1B N3B 150.81(15) . .
N5B Ru1B N3B 84.73(15) . .
N4B Ru1B N3B 94.88(15) . .
N1B Ru1B N3B 133.54(15) . .
O3B Ru1B N2B 138.56(15) . .
O1B Ru1B N2B 142.26(15) . .
N5B Ru1B N2B 92.38(15) . .
N4B Ru1B N2B 89.62(15) . .
N1B Ru1B N2B 67.34(15) . .
N3B Ru1B N2B 66.35(15) . .
C6B N1B C2B 118.2(5) . .
C6B N1B Ru1B 126.7(3) . .
C2B N1B Ru1B 115.0(3) . .
C11B N2B C7B 120.9(4) . .
C11B N2B Ru1B 120.7(4) . .
C7B N2B Ru1B 118.4(3) . .
C16B N3B C12B 119.6(4) . .
C16B N3B Ru1B 114.8(3) . .
C12B N3B Ru1B 125.3(3) . .
C18B N4B C22B 116.5(4) . .
C18B N4B Ru1B 120.1(3) . .
C22B N4B Ru1B 123.1(3) . .
C27B N5B C23B 117.8(5) . .
C27B N5B Ru1B 121.6(4) . .
C23B N5B Ru1B 120.6(3) . .
C1B O1B Ru1B 122.4(3) . .
C17B O3B Ru1B 124.3(3) . .
O2B C1B O1B 125.6(5) . .
O2B C1B C2B 120.9(5) . .
O1B C1B C2B 113.5(4) . .
N1B C2B C3B 122.1(5) . .
N1B C2B C1B 114.0(4) . .
C3B C2B C1B 123.8(4) . .
C2B C3B C4B 119.2(5) . .
C5B C4B C3B 118.7(5) . .
C4B C5B C6B 119.6(5) . .
N1B C6B C5B 122.2(4) . .
N1B C6B C7B 113.0(5) . .
C5B C6B C7B 124.6(4) . .
N2B C7B C8B 120.3(4) . .
N2B C7B C6B 113.8(4) . .
C8B C7B C6B 125.8(5) . .
C9B C8B C7B 118.6(5) . .
C8B C9B C10B 120.7(5) . .
C9B C10B C11B 118.4(5) . .
N2B C11B C10B 121.0(5) . .
N2B C11B C12B 113.5(4) . .
C10B C11B C12B 125.5(5) . .
N3B C12B C13B 120.8(5) . .
N3B C12B C11B 113.5(4) . .
C13B C12B C11B 125.6(5) . .
C12B C13B C14B 118.9(5) . .
C15B C14B C13B 120.4(5) . .
C14B C15B C16B 117.8(5) . .
N3B C16B C15B 122.4(5) . .
N3B C16B C17B 114.4(4) . .
C15B C16B C17B 123.3(5) . .
O4B C17B O3B 124.8(5) . .
O4B C17B C16B 122.7(5) . .
O3B C17B C16B 112.5(4) . .
N4B C18B C19B 123.5(5) . .
C20B C19B C18B 119.7(5) . .
C19B C20B C21B 118.2(5) . .
C20B C21B C22B 119.2(5) . .
N4B C22B C21B 122.8(5) . .
N5B C23B C24B 122.6(5) . .
C23B C24B C25B 118.9(6) . .
C26B C25B C24B 118.6(5) . .
C27B C26B C25B 119.4(5) . .
N5B C27B C26B 122.5(5) . .
F1C P1C F1C 180.0 2_565 .
F1C P1C F3C 90.0(2) 2_565 2_565
F1C P1C F3C 90.0(2) . 2_565
F1C P1C F3C 90.0(2) 2_565 .
F1C P1C F3C 90.0(2) . .
F3C P1C F3C 180.0 2_565 .
F1C P1C F2C 89.7(2) 2_565 .
F1C P1C F2C 90.3(2) . .
F3C P1C F2C 91.2(2) 2_565 .
F3C P1C F2C 88.8(2) . .
F1C P1C F2C 90.3(2) 2_565 2_565
F1C P1C F2C 89.7(2) . 2_565
F3C P1C F2C 88.8(2) 2_565 2_565
F3C P1C F2C 91.2(2) . 2_565
F2C P1C F2C 180.0 . 2_565
F1D P1D F1D 180.0 2_766 .
F1D P1D F3D 89.4(2) 2_766 2_766
F1D P1D F3D 90.7(2) . 2_766
F1D P1D F3D 90.6(2) 2_766 .
F1D P1D F3D 89.3(2) . .
F3D P1D F3D 180.0 2_766 .
F1D P1D F2D 90.6(2) 2_766 .
F1D P1D F2D 89.4(2) . .
F3D P1D F2D 89.68(18) 2_766 .
F3D P1D F2D 90.32(18) . .
F1D P1D F2D 89.4(2) 2_766 2_766
F1D P1D F2D 90.6(2) . 2_766
F3D P1D F2D 90.32(18) 2_766 2_766
F3D P1D F2D 89.68(18) . 2_766
F2D P1D F2D 180.0 . 2_766
F2E P1E F2E 180.0 . 2_655
F2E P1E F1E 90.3(4) . 2_655
F2E P1E F1E 89.7(4) 2_655 2_655
F2E P1E F1E 89.7(4) . .
F2E P1E F1E 90.3(4) 2_655 .
F1E P1E F1E 180.0 2_655 .
F2E P1E F3E 88.4(3) . .
F2E P1E F3E 91.6(3) 2_655 .
F1E P1E F3E 90.7(3) 2_655 .
F1E P1E F3E 89.3(3) . .
F2E P1E F3E 91.6(3) . 2_655
F2E P1E F3E 88.4(3) 2_655 2_655
F1E P1E F3E 89.3(3) 2_655 2_655
F1E P1E F3E 90.7(3) . 2_655
F3E P1E F3E 180.0(3) . 2_655
F3F P1F F3F 180.0 . 2_656
F3F P1F F1F 89.3(3) . 2_656
F3F P1F F1F 90.7(3) 2_656 2_656
F3F P1F F1F 90.7(3) . .
F3F P1F F1F 89.3(3) 2_656 .
F1F P1F F1F 180.0 2_656 .
F3F P1F F2F 89.8(3) . .
F3F P1F F2F 90.2(3) 2_656 .
F1F P1F F2F 89.6(2) 2_656 .
F1F P1F F2F 90.4(2) . .
F3F P1F F2F 90.2(3) . 2_656
F3F P1F F2F 89.8(3) 2_656 2_656
F1F P1F F2F 90.4(2) 2_656 2_656
F1F P1F F2F 89.6(2) . 2_656
F2F P1F F2F 180.0 . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1A N2A 2.043(4) .
Ru1A N1A 2.061(4) .
Ru1A N4A 2.077(8) .
Ru1A N5A 2.091(4) .
Ru1A N4A' 2.114(11) .
Ru1A N3A 2.136(4) .
Ru1A O1A 2.197(3) .
Ru1A O3A 2.330(3) .
N1A C2A 1.318(6) .
N1A C6A 1.364(6) .
N2A C11A 1.351(6) .
N2A C7A 1.354(6) .
N3A C16A 1.345(6) .
N3A C12A 1.350(6) .
N5A C27A 1.335(6) .
N5A C23A 1.347(6) .
O1A C1A 1.281(6) .
O2A C1A 1.224(6) .
O3A C17A 1.273(6) .
O4A C17A 1.240(6) .
C1A C2A 1.514(7) .
C2A C3A 1.389(7) .
C3A C4A 1.375(7) .
C4A C5A 1.389(7) .
C5A C6A 1.389(7) .
C6A C7A 1.442(7) .
C7A C8A 1.397(6) .
C8A C9A 1.375(8) .
C9A C10A 1.383(8) .
C10A C11A 1.401(6) .
C11A C12A 1.449(7) .
C12A C13A 1.396(7) .
C13A C14A 1.377(7) .
C14A C15A 1.383(7) .
C15A C16A 1.380(7) .
C16A C17A 1.504(6) .
N4A C18A 1.344(7) .
N4A C22A 1.345(10) .
C18A C19A 1.379(8) .
C19A C20A 1.391(12) .
C20A C21A 1.381(10) .
C21A C22A 1.377(9) .
N4A' C18' 1.345(8) .
N4A' C22' 1.345(10) .
C18' C19' 1.380(8) .
C19' C20' 1.390(12) .
C20' C21' 1.380(10) .
C21' C22' 1.377(9) .
C23A C24A 1.380(7) .
C24A C25A 1.379(8) .
C25A C26A 1.366(8) .
C26A C27A 1.384(7) .
Ru1B O3B 2.032(4) .
Ru1B O1B 2.041(3) .
Ru1B N5B 2.088(4) .
Ru1B N4B 2.089(4) .
Ru1B N1B 2.159(4) .
Ru1B N3B 2.227(4) .
Ru1B N2B 2.382(4) .
N1B C6B 1.352(6) .
N1B C2B 1.357(6) .
N2B C11B 1.337(6) .
N2B C7B 1.342(7) .
N3B C16B 1.336(7) .
N3B C12B 1.361(6) .
N4B C18B 1.336(6) .
N4B C22B 1.355(6) .
N5B C27B 1.344(7) .
N5B C23B 1.354(7) .
O1B C1B 1.285(6) .
O2B C1B 1.229(5) .
O3B C17B 1.302(6) .
O4B C17B 1.210(6) .
C1B C2B 1.492(7) .
C2B C3B 1.379(7) .
C3B C4B 1.396(7) .
C4B C5B 1.375(7) .
C5B C6B 1.381(7) .
C6B C7B 1.453(7) .
C7B C8B 1.408(6) .
C8B C9B 1.371(7) .
C9B C10B 1.373(9) .
C10B C11B 1.401(7) .
C11B C12B 1.445(8) .
C12B C13B 1.386(7) .
C13B C14B 1.390(8) .
C14B C15B 1.376(7) .
C15B C16B 1.396(7) .
C16B C17B 1.490(7) .
C18B C19B 1.376(7) .
C19B C20B 1.368(8) .
C20B C21B 1.378(8) .
C21B C22B 1.387(7) .
C23B C24B 1.375(7) .
C24B C25B 1.388(9) .
C25B C26B 1.381(9) .
C26B C27B 1.374(8) .
P1C F1C 1.579(4) 2_565
P1C F1C 1.579(4) .
P1C F3C 1.585(4) 2_565
P1C F3C 1.585(4) .
P1C F2C 1.590(4) .
P1C F2C 1.590(4) 2_565
P1D F1D 1.593(4) 2_766
P1D F1D 1.593(4) .
P1D F3D 1.598(3) 2_766
P1D F3D 1.598(3) .
P1D F2D 1.599(3) .
P1D F2D 1.599(3) 2_766
P1E F2E 1.565(6) .
P1E F2E 1.565(6) 2_655
P1E F1E 1.570(4) 2_655
P1E F1E 1.570(4) .
P1E F3E 1.593(4) .
P1E F3E 1.593(4) 2_655
P1F F3F 1.569(5) .
P1F F3F 1.569(5) 2_656
P1F F1F 1.588(4) 2_656
P1F F1F 1.588(4) .
P1F F2F 1.591(4) .
P1F F2F 1.591(4) 2_656
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
Ru1A O1A C1A O2A 174.6(4)
Ru1A O1A C1A C2A -5.9(5)
C6A N1A C2A C3A 1.5(7)
Ru1A N1A C2A C3A -175.6(4)
C6A N1A C2A C1A -179.9(4)
Ru1A N1A C2A C1A 2.9(6)
O2A C1A C2A N1A -178.3(5)
O1A C1A C2A N1A 2.2(6)
O2A C1A C2A C3A 0.2(8)
O1A C1A C2A C3A -179.3(5)
N1A C2A C3A C4A 1.0(8)
C1A C2A C3A C4A -177.4(5)
C2A C3A C4A C5A -1.6(8)
C3A C4A C5A C6A -0.2(8)
C2A N1A C6A C5A -3.3(7)
Ru1A N1A C6A C5A 173.9(4)
C2A N1A C6A C7A 176.5(4)
Ru1A N1A C6A C7A -6.3(5)
C4A C5A C6A N1A 2.6(7)
C4A C5A C6A C7A -177.1(5)
C11A N2A C7A C8A 0.0(7)
Ru1A N2A C7A C8A 178.6(4)
C11A N2A C7A C6A -177.2(4)
Ru1A N2A C7A C6A 1.4(5)
N1A C6A C7A N2A 3.1(6)
C5A C6A C7A N2A -177.1(5)
N1A C6A C7A C8A -174.0(5)
C5A C6A C7A C8A 5.8(8)
N2A C7A C8A C9A -0.7(7)
C6A C7A C8A C9A 176.3(5)
C7A C8A C9A C10A 0.5(8)
C8A C9A C10A C11A 0.2(8)
C7A N2A C11A C10A 0.7(7)
Ru1A N2A C11A C10A -177.9(4)
C7A N2A C11A C12A -176.1(4)
Ru1A N2A C11A C12A 5.3(6)
C9A C10A C11A N2A -0.8(7)
C9A C10A C11A C12A 175.6(5)
C16A N3A C12A C13A -1.4(7)
Ru1A N3A C12A C13A 178.4(4)
C16A N3A C12A C11A 175.5(4)
Ru1A N3A C12A C11A -4.7(5)
N2A C11A C12A N3A -0.1(6)
C10A C11A C12A N3A -176.7(5)
N2A C11A C12A C13A 176.6(5)
C10A C11A C12A C13A 0.0(8)
N3A C12A C13A C14A 1.5(8)
C11A C12A C13A C14A -175.0(5)
C12A C13A C14A C15A -0.9(8)
C13A C14A C15A C16A 0.3(8)
C12A N3A C16A C15A 0.7(7)
Ru1A N3A C16A C15A -179.1(4)
C12A N3A C16A C17A -179.3(4)
Ru1A N3A C16A C17A 1.0(5)
C14A C15A C16A N3A -0.1(7)
C14A C15A C16A C17A 179.8(5)
Ru1A O3A C17A O4A 178.6(4)
Ru1A O3A C17A C16A -1.6(5)
N3A C16A C17A O4A -179.6(4)
C15A C16A C17A O4A 0.4(7)
N3A C16A C17A O3A 0.5(6)
C15A C16A C17A O3A -179.5(5)
C22A N4A C18A C19A -6(4)
Ru1A N4A C18A C19A -174(2)
N4A C18A C19A C20A 7(4)
C18A C19A C20A C21A -4(3)
C19A C20A C21A C22A 2(2)
C18A N4A C22A C21A 3(3)
Ru1A N4A C22A C21A 170.8(11)
C20A C21A C22A N4A -1(2)
C22' N4A' C18' C19' 8(5)
Ru1A N4A' C18' C19' -174(3)
N4A' C18' C19' C20' -9(5)
C18' C19' C20' C21' 5(4)
C19' C20' C21' C22' 0(3)
C18' N4A' C22' C21' -3(4)
Ru1A N4A' C22' C21' 179.0(16)
C20' C21' C22' N4A' -1(3)
C27A N5A C23A C24A -1.1(8)
Ru1A N5A C23A C24A -175.3(4)
N5A C23A C24A C25A 1.9(8)
C23A C24A C25A C26A -1.3(9)
C24A C25A C26A C27A -0.1(9)
C23A N5A C27A C26A -0.4(8)
Ru1A N5A C27A C26A 173.8(5)
C25A C26A C27A N5A 1.0(9)
Ru1B O1B C1B O2B -176.7(4)
Ru1B O1B C1B C2B 4.1(5)
C6B N1B C2B C3B -1.2(7)
Ru1B N1B C2B C3B -177.9(3)
C6B N1B C2B C1B 176.0(4)
Ru1B N1B C2B C1B -0.7(5)
O2B C1B C2B N1B 178.8(4)
O1B C1B C2B N1B -2.0(6)
O2B C1B C2B C3B -4.0(7)
O1B C1B C2B C3B 175.2(4)
N1B C2B C3B C4B 0.9(7)
C1B C2B C3B C4B -176.0(4)
C2B C3B C4B C5B 0.8(7)
C3B C4B C5B C6B -2.2(7)
C2B N1B C6B C5B -0.3(7)
Ru1B N1B C6B C5B 176.0(3)
C2B N1B C6B C7B 176.1(4)
Ru1B N1B C6B C7B -7.7(6)
C4B C5B C6B N1B 2.0(7)
C4B C5B C6B C7B -173.9(5)
C11B N2B C7B C8B 2.3(7)
Ru1B N2B C7B C8B -177.6(3)
C11B N2B C7B C6B -174.2(4)
Ru1B N2B C7B C6B 5.8(5)
N1B C6B C7B N2B 0.3(6)
C5B C6B C7B N2B 176.5(4)
N1B C6B C7B C8B -176.0(4)
C5B C6B C7B C8B 0.2(8)
N2B C7B C8B C9B -1.3(7)
C6B C7B C8B C9B 174.8(5)
C7B C8B C9B C10B -0.7(8)
C8B C9B C10B C11B 1.7(8)
C7B N2B C11B C10B -1.3(7)
Ru1B N2B C11B C10B 178.6(4)
C7B N2B C11B C12B 179.3(4)
Ru1B N2B C11B C12B -0.7(5)
C9B C10B C11B N2B -0.7(8)
C9B C10B C11B C12B 178.6(5)
C16B N3B C12B C13B -1.6(7)
Ru1B N3B C12B C13B 171.1(4)
C16B N3B C12B C11B 177.2(4)
Ru1B N3B C12B C11B -10.0(5)
N2B C11B C12B N3B 6.2(6)
C10B C11B C12B N3B -173.1(5)
N2B C11B C12B C13B -175.0(5)
C10B C11B C12B C13B 5.7(8)
N3B C12B C13B C14B 0.9(7)
C11B C12B C13B C14B -177.8(5)
C12B C13B C14B C15B 1.6(8)
C13B C14B C15B C16B -3.1(8)
C12B N3B C16B C15B 0.0(7)
Ru1B N3B C16B C15B -173.5(4)
C12B N3B C16B C17B -179.0(4)
Ru1B N3B C16B C17B 7.5(5)
C14B C15B C16B N3B 2.3(8)
C14B C15B C16B C17B -178.8(5)
Ru1B O3B C17B O4B 171.9(4)
Ru1B O3B C17B C16B -7.4(6)
N3B C16B C17B O4B 179.7(5)
C15B C16B C17B O4B 0.7(8)
N3B C16B C17B O3B -0.9(6)
C15B C16B C17B O3B -179.9(5)
C22B N4B C18B C19B 2.1(8)
Ru1B N4B C18B C19B 175.8(5)
N4B C18B C19B C20B 0.2(9)
C18B C19B C20B C21B -1.9(9)
C19B C20B C21B C22B 1.2(9)
C18B N4B C22B C21B -2.8(8)
Ru1B N4B C22B C21B -176.3(4)
C20B C21B C22B N4B 1.2(9)
C27B N5B C23B C24B 1.9(8)
Ru1B N5B C23B C24B -178.1(4)
N5B C23B C24B C25B 1.6(9)
C23B C24B C25B C26B -3.6(9)
C24B C25B C26B C27B 2.1(9)
C23B N5B C27B C26B -3.5(8)
Ru1B N5B C27B C26B 176.6(4)
C25B C26B C27B N5B 1.5(9)
