#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002872.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_7002872
loop_
_publ_author_name
'Zhou, Yan'
'Xiao, Hong-Ping'
'Kang, Ling-Chen'
'Zuo, Jing-Lin'
'Li, Cheng-Hui'
'You, Xiao-Zeng'
_publ_section_title
;
 Synthesis and characterization of neutral iron(ii) and ruthenium(ii)
 complexes with the isocyanotriphenylborate ligand
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10256
_journal_page_last               10262
_journal_paper_doi               10.1039/b914262b
_journal_year                    2009
_chemical_formula_sum            'C148 H170 B4 N12 O3 Ru2'
_chemical_formula_weight         2410.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(14)
_cell_angle_beta                 122.53(3)
_cell_angle_gamma                90.000(13)
_cell_formula_units_Z            2
_cell_length_a                   15.973(11)
_cell_length_b                   19.944(13)
_cell_length_c                   26.817(14)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.23
_cell_volume                     7203(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker smart apex II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37990
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         14107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                11488
_reflns_number_total             14107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914262b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.0481(3) 0.21205(19) 0.38201(16) 0.0437(8) Uani 1 1 d . . .
B2 B 0.5000(3) -0.06981(16) 0.14949(17) 0.0397(8) Uani 1 1 d . . .
C1 C 0.9724(2) 0.27429(16) 0.36316(15) 0.0481(8) Uani 1 1 d . . .
C2 C 0.9172(2) 0.28311(18) 0.38897(16) 0.0501(8) Uani 1 1 d . . .
H2 H 0.9292 0.2551 0.4199 0.060 Uiso 1 1 calc R . .
C3 C 0.8430(2) 0.33378(18) 0.36949(16) 0.0535(9) Uani 1 1 d . . .
H3 H 0.8096 0.3399 0.3888 0.064 Uiso 1 1 calc R . .
C4 C 0.8219(3) 0.37196(18) 0.32408(17) 0.0569(9) Uani 1 1 d . . .
H4 H 0.7712 0.4034 0.3106 0.068 Uiso 1 1 calc R . .
C5 C 0.8741(2) 0.36648(17) 0.29543(15) 0.0528(9) Uani 1 1 d . . .
H5 H 0.8597 0.3942 0.2639 0.063 Uiso 1 1 calc R . .
C6 C 0.9491(3) 0.31717(17) 0.31664(15) 0.0520(8) Uani 1 1 d . . .
H6 H 0.9848 0.3132 0.2985 0.062 Uiso 1 1 calc R . .
C7 C 1.0995(2) 0.18883(16) 0.45028(14) 0.0451(7) Uani 1 1 d . . .
C8 C 1.1428(2) 0.23348(17) 0.49628(14) 0.0467(8) Uani 1 1 d . . .
H8 H 1.1385 0.2789 0.4872 0.056 Uiso 1 1 calc R . .
C9 C 1.1921(2) 0.21580(18) 0.55476(15) 0.0518(8) Uani 1 1 d . . .
H9 H 1.2214 0.2486 0.5840 0.062 Uiso 1 1 calc R . .
C10 C 1.1981(2) 0.14848(18) 0.57028(15) 0.0525(8) Uani 1 1 d . . .
H10 H 1.2301 0.1360 0.6098 0.063 Uiso 1 1 calc R . .
C11 C 1.1567(3) 0.10165(18) 0.52717(15) 0.0531(9) Uani 1 1 d . . .
H11 H 1.1592 0.0566 0.5369 0.064 Uiso 1 1 calc R . .
C12 C 1.1098(2) 0.12118(17) 0.46745(15) 0.0471(8) Uani 1 1 d . . .
H12 H 1.0848 0.0882 0.4384 0.057 Uiso 1 1 calc R . .
C13 C 1.13356(13) 0.22432(11) 0.36421(9) 0.0442(7) Uani 1 1 d G . .
C14 C 1.20743(16) 0.27169(11) 0.39621(9) 0.0533(9) Uani 1 1 d G . .
H14 H 1.2062 0.2977 0.4246 0.064 Uiso 1 1 calc R . .
C15 C 1.28317(14) 0.28013(10) 0.38583(10) 0.0558(9) Uani 1 1 d G . .
H15 H 1.3326 0.3118 0.4072 0.067 Uiso 1 1 calc R . .
C16 C 1.28505(14) 0.24121(12) 0.34345(10) 0.0527(8) Uani 1 1 d G . .
H16 H 1.3357 0.2469 0.3365 0.063 Uiso 1 1 calc R . .
C17 C 1.21118(16) 0.19385(11) 0.31144(9) 0.0499(8) Uani 1 1 d G . .
H17 H 1.2124 0.1678 0.2831 0.060 Uiso 1 1 calc R . .
C18 C 1.13544(13) 0.18540(10) 0.32183(9) 0.0494(8) Uani 1 1 d G . .
H18 H 1.0860 0.1537 0.3004 0.059 Uiso 1 1 calc R . .
C19 C 0.6964(2) 0.02010(14) 0.32252(13) 0.0370(6) Uani 1 1 d . . .
H19 H 0.6946 -0.0223 0.3076 0.044 Uiso 1 1 calc R . .
C20 C 0.6530(2) 0.02849(16) 0.35377(13) 0.0412(7) Uani 1 1 d . . .
H20 H 0.6232 -0.0080 0.3597 0.049 Uiso 1 1 calc R . .
C21 C 0.6521(2) 0.09179(16) 0.37763(14) 0.0433(7) Uani 1 1 d . . .
C22 C 0.7018(2) 0.14191(15) 0.36763(13) 0.0416(7) Uani 1 1 d . . .
H22 H 0.7060 0.1846 0.3827 0.050 Uiso 1 1 calc R . .
C23 C 0.7451(2) 0.12963(15) 0.33579(14) 0.0410(7) Uani 1 1 d . . .
H23 H 0.7781 0.1648 0.3308 0.049 Uiso 1 1 calc R . .
C24 C 0.5964(2) 0.10291(16) 0.40791(15) 0.0453(7) Uani 1 1 d . . .
C25 C 0.4808(2) 0.08731(18) 0.35945(16) 0.0516(8) Uani 1 1 d . . .
H25A H 0.4757 0.0478 0.3375 0.077 Uiso 1 1 calc R . .
H25B H 0.4518 0.1246 0.3329 0.077 Uiso 1 1 calc R . .
H25C H 0.4461 0.0802 0.3792 0.077 Uiso 1 1 calc R . .
C26 C 0.5943(2) 0.17658(17) 0.42382(16) 0.0503(8) Uani 1 1 d . . .
H26A H 0.5456 0.1822 0.4341 0.075 Uiso 1 1 calc R . .
H26B H 0.5774 0.2045 0.3905 0.075 Uiso 1 1 calc R . .
H26C H 0.6585 0.1891 0.4568 0.075 Uiso 1 1 calc R . .
C27 C 0.6345(3) 0.05667(17) 0.45868(16) 0.0518(8) Uani 1 1 d . . .
H27A H 0.6475 0.0137 0.4482 0.078 Uiso 1 1 calc R . .
H27B H 0.5859 0.0519 0.4691 0.078 Uiso 1 1 calc R . .
H27C H 0.6948 0.0744 0.4918 0.078 Uiso 1 1 calc R . .
C28 C 0.6130(2) 0.15012(16) 0.18497(14) 0.0417(7) Uani 1 1 d . . .
H28 H 0.5804 0.1144 0.1897 0.050 Uiso 1 1 calc R . .
C29 C 0.5587(2) 0.20494(14) 0.15404(13) 0.0347(6) Uani 1 1 d . . .
H29 H 0.4908 0.2044 0.1384 0.042 Uiso 1 1 calc R . .
C30 C 0.5987(2) 0.26087(16) 0.14460(14) 0.0444(7) Uani 1 1 d . . .
C31 C 0.7026(2) 0.25747(16) 0.17128(15) 0.0473(8) Uani 1 1 d . . .
H31 H 0.7367 0.2934 0.1683 0.057 Uiso 1 1 calc R . .
C32 C 0.7528(2) 0.20091(17) 0.20154(14) 0.0455(8) Uani 1 1 d . . .
H32 H 0.8212 0.2004 0.2185 0.055 Uiso 1 1 calc R . .
C33 C 0.5372(3) 0.32017(18) 0.11037(15) 0.0511(8) Uani 1 1 d . . .
C34 C 0.4354(3) 0.29917(17) 0.05913(16) 0.0525(8) Uani 1 1 d . . .
H34A H 0.4321 0.3051 0.0226 0.079 Uiso 1 1 calc R . .
H34B H 0.3855 0.3263 0.0588 0.079 Uiso 1 1 calc R . .
H34C H 0.4242 0.2529 0.0636 0.079 Uiso 1 1 calc R . .
C35 C 0.5764(3) 0.35949(17) 0.07890(15) 0.0506(8) Uani 1 1 d . . .
H35A H 0.5264 0.3903 0.0516 0.076 Uiso 1 1 calc R . .
H35B H 0.5931 0.3292 0.0577 0.076 Uiso 1 1 calc R . .
H35C H 0.6345 0.3840 0.1074 0.076 Uiso 1 1 calc R . .
C36 C 0.5041(3) 0.36317(18) 0.14318(16) 0.0531(8) Uani 1 1 d . . .
H36A H 0.5608 0.3846 0.1760 0.080 Uiso 1 1 calc R . .
H36B H 0.4720 0.3355 0.1574 0.080 Uiso 1 1 calc R . .
H36C H 0.4584 0.3967 0.1169 0.080 Uiso 1 1 calc R . .
C37 C 0.8681(2) -0.08540(16) 0.26802(15) 0.0448(7) Uani 1 1 d . . .
H37 H 0.8287 -0.0841 0.2269 0.054 Uiso 1 1 calc R . .
C38 C 0.9192(2) -0.14519(16) 0.29504(16) 0.0494(8) Uani 1 1 d . . .
H38 H 0.9152 -0.1816 0.2722 0.059 Uiso 1 1 calc R . .
C39 C 0.9739(3) -0.14891(17) 0.35429(16) 0.0532(9) Uani 1 1 d . . .
C40 C 0.9802(2) -0.09138(17) 0.38660(16) 0.0493(8) Uani 1 1 d . . .
H40 H 1.0193 -0.0922 0.4277 0.059 Uiso 1 1 calc R . .
C41 C 0.9289(3) -0.03407(17) 0.35792(15) 0.0528(9) Uani 1 1 d . . .
H41 H 0.9331 0.0029 0.3803 0.063 Uiso 1 1 calc R . .
C42 C 1.0291(2) -0.21290(17) 0.38467(15) 0.0491(8) Uani 1 1 d . . .
C43 C 0.9528(3) -0.27173(18) 0.36179(16) 0.0540(9) Uani 1 1 d . . .
H43A H 0.9272 -0.2795 0.3207 0.081 Uiso 1 1 calc R . .
H43B H 0.8992 -0.2603 0.3666 0.081 Uiso 1 1 calc R . .
H43C H 0.9851 -0.3116 0.3840 0.081 Uiso 1 1 calc R . .
C44 C 1.1049(2) -0.23025(18) 0.36919(15) 0.0507(8) Uani 1 1 d . . .
H44A H 1.0715 -0.2387 0.3275 0.076 Uiso 1 1 calc R . .
H44B H 1.1411 -0.2696 0.3906 0.076 Uiso 1 1 calc R . .
H44C H 1.1502 -0.1935 0.3796 0.076 Uiso 1 1 calc R . .
C45 C 1.0749(3) -0.21451(18) 0.45079(16) 0.0518(8) Uani 1 1 d . . .
H45A H 1.0792 -0.2601 0.4635 0.078 Uiso 1 1 calc R . .
H45B H 1.0342 -0.1892 0.4604 0.078 Uiso 1 1 calc R . .
H45C H 1.1401 -0.1953 0.4705 0.078 Uiso 1 1 calc R . .
C46 C 0.9375(2) 0.03898(16) 0.21401(14) 0.0412(7) Uani 1 1 d . . .
H46 H 0.9843 0.0362 0.2544 0.049 Uiso 1 1 calc R . .
C47 C 0.9700(2) 0.03336(16) 0.17479(14) 0.0427(7) Uani 1 1 d . . .
H47 H 1.0376 0.0299 0.1899 0.051 Uiso 1 1 calc R . .
C48 C 0.9023(2) 0.03279(16) 0.11303(14) 0.0436(7) Uani 1 1 d . . .
C49 C 0.8035(2) 0.04160(16) 0.09588(13) 0.0437(7) Uani 1 1 d . . .
H49 H 0.7543 0.0426 0.0558 0.052 Uiso 1 1 calc R . .
C50 C 0.7775(2) 0.04874(15) 0.13590(13) 0.0413(7) Uani 1 1 d . . .
H50 H 0.7105 0.0545 0.1215 0.050 Uiso 1 1 calc R . .
C51 C 0.9350(2) 0.01949(16) 0.06993(14) 0.0463(8) Uani 1 1 d . . .
C52 C 0.8753(3) 0.06381(17) 0.01508(15) 0.0480(8) Uani 1 1 d . . .
H52A H 0.8077 0.0485 -0.0076 0.072 Uiso 1 1 calc R . .
H52B H 0.9036 0.0613 -0.0086 0.072 Uiso 1 1 calc R . .
H52C H 0.8770 0.1094 0.0271 0.072 Uiso 1 1 calc R . .
C53 C 0.9129(3) -0.05437(16) 0.05143(15) 0.0494(8) Uani 1 1 d . . .
H53A H 0.9571 -0.0824 0.0844 0.074 Uiso 1 1 calc R . .
H53B H 0.9222 -0.0626 0.0194 0.074 Uiso 1 1 calc R . .
H53C H 0.8455 -0.0644 0.0389 0.074 Uiso 1 1 calc R . .
C54 C 1.0459(2) 0.03456(17) 0.09685(15) 0.0469(7) Uani 1 1 d . . .
H54A H 1.0584 0.0812 0.1069 0.070 Uiso 1 1 calc R . .
H54B H 1.0632 0.0238 0.0686 0.070 Uiso 1 1 calc R . .
H54C H 1.0852 0.0080 0.1318 0.070 Uiso 1 1 calc R . .
C55 C 0.9131(2) 0.11562(14) 0.30917(12) 0.0322(6) Uani 1 1 d . . .
C56 C 0.6731(2) 0.00054(15) 0.20247(13) 0.0388(7) Uani 1 1 d . . .
C57 C 0.4237(2) -0.01238(15) 0.14609(14) 0.0422(7) Uani 1 1 d . . .
C58 C 0.3783(2) 0.03387(17) 0.09985(15) 0.0487(8) Uani 1 1 d . . .
H58 H 0.3863 0.0289 0.0681 0.058 Uiso 1 1 calc R . .
C59 C 0.3207(2) 0.08807(18) 0.09938(15) 0.0518(9) Uani 1 1 d . . .
H59 H 0.2937 0.1189 0.0686 0.062 Uiso 1 1 calc R . .
C60 C 0.3054(2) 0.09467(16) 0.14390(15) 0.0475(8) Uani 1 1 d . . .
H60 H 0.2648 0.1291 0.1425 0.057 Uiso 1 1 calc R . .
C61 C 0.3481(2) 0.05190(16) 0.19099(16) 0.0495(8) Uani 1 1 d . . .
H61 H 0.3383 0.0575 0.2219 0.059 Uiso 1 1 calc R . .
C62 C 0.4075(2) -0.00115(16) 0.19185(15) 0.0470(8) Uani 1 1 d . . .
H62 H 0.4371 -0.0299 0.2242 0.056 Uiso 1 1 calc R . .
C63 C 0.5167(2) -0.13350(15) 0.19189(13) 0.0410(7) Uani 1 1 d . . .
C64 C 0.4382(2) -0.16424(16) 0.19247(15) 0.0486(8) Uani 1 1 d . . .
H64 H 0.3758 -0.1442 0.1715 0.058 Uiso 1 1 calc R . .
C65 C 0.4494(2) -0.22307(16) 0.22286(14) 0.0461(7) Uani 1 1 d . . .
H65 H 0.3943 -0.2432 0.2198 0.055 Uiso 1 1 calc R . .
C66 C 0.5397(2) -0.25133(17) 0.25681(14) 0.0455(7) Uani 1 1 d . . .
H66 H 0.5469 -0.2904 0.2776 0.055 Uiso 1 1 calc R . .
C67 C 0.6234(2) -0.22188(16) 0.26086(14) 0.0448(7) Uani 1 1 d . . .
H67 H 0.6863 -0.2405 0.2849 0.054 Uiso 1 1 calc R . .
C68 C 0.6092(2) -0.16351(16) 0.22758(14) 0.0439(7) Uani 1 1 d . . .
H68 H 0.6640 -0.1443 0.2295 0.053 Uiso 1 1 calc R . .
C69 C 0.46981(15) -0.09746(10) 0.08244(7) 0.0391(7) Uani 1 1 d G . .
C70 C 0.52084(13) -0.07664(10) 0.05648(8) 0.0490(8) Uani 1 1 d G . .
H70 H 0.5726 -0.0460 0.0759 0.059 Uiso 1 1 calc R . .
C71 C 0.49448(15) -0.10157(11) 0.00148(8) 0.0457(7) Uani 1 1 d G . .
H71 H 0.5286 -0.0876 -0.0159 0.055 Uiso 1 1 calc R . .
C72 C 0.41709(15) -0.14734(11) -0.02756(7) 0.0461(8) Uani 1 1 d G . .
H72 H 0.3995 -0.1640 -0.0644 0.055 Uiso 1 1 calc R . .
C73 C 0.36606(14) -0.16816(10) -0.00159(9) 0.0537(9) Uani 1 1 d G . .
H73 H 0.3143 -0.1988 -0.0210 0.064 Uiso 1 1 calc R . .
C74 C 0.39242(15) -0.14323(11) 0.05340(9) 0.0515(8) Uani 1 1 d G . .
H74 H 0.3583 -0.1572 0.0708 0.062 Uiso 1 1 calc R . .
N1 N 0.97672(18) 0.15125(13) 0.34089(11) 0.0418(6) Uani 1 1 d . . .
N2 N 0.60158(19) -0.03163(12) 0.17720(12) 0.0418(6) Uani 1 1 d . . .
N3 N 0.74271(19) 0.07053(11) 0.31168(11) 0.0359(5) Uani 1 1 d . . .
N4 N 0.71112(17) 0.14533(12) 0.20886(11) 0.0364(5) Uani 1 1 d . . .
N5 N 0.87251(18) -0.02968(13) 0.29812(11) 0.0378(5) Uani 1 1 d . . .
N6 N 0.84183(17) 0.04815(12) 0.19555(10) 0.0341(5) Uani 1 1 d . . .
O1 O 0.9010(3) 0.0491(2) 0.4803(2) 0.0482(11) Uani 0.50 1 d P . .
H1D H 0.9109 0.0811 0.4632 0.058 Uiso 0.50 1 d PR . .
H1A H 0.9532 0.0253 0.4994 0.058 Uiso 0.50 1 d PR . .
O2 O 0.1839(4) 0.9847(2) 0.3511(2) 0.0554(12) Uani 0.50 1 d P A 1
H2B H 0.1560 1.0004 0.3162 0.066 Uiso 0.50 1 d PR A 1
H2C H 0.2181 0.9504 0.3543 0.066 Uiso 0.50 1 d PR A 1
O3 O 0.2805(3) 1.0664(2) 0.4179(2) 0.0515(11) Uani 0.50 1 d P B 2
H3A H 0.2591 1.0762 0.4444 0.062 Uiso 0.50 1 d PR B 2
H3B H 0.2774 1.1064 0.3971 0.062 Uiso 0.50 1 d PR B 2
Ru1 Ru 0.794056(16) 0.058347(12) 0.254249(10) 0.03274(8) 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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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'
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
C1 B1 C7 114.4(3) . . ?
C1 B1 N1 103.1(2) . . ?
C7 B1 N1 107.3(3) . . ?
C1 B1 C13 112.6(3) . . ?
C7 B1 C13 111.4(2) . . ?
N1 B1 C13 107.2(3) . . ?
N2 B2 C63 108.0(2) . . ?
N2 B2 C57 103.6(2) . . ?
C63 B2 C57 114.9(3) . . ?
N2 B2 C69 107.1(3) . . ?
C63 B2 C69 109.6(2) . . ?
C57 B2 C69 113.1(2) . . ?
C6 C1 C2 115.7(3) . . ?
C6 C1 B1 123.3(3) . . ?
C2 C1 B1 120.6(3) . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.2(4) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 123.3(4) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C12 114.5(3) . . ?
C8 C7 B1 122.4(3) . . ?
C12 C7 B1 122.9(3) . . ?
C7 C8 C9 124.4(3) . . ?
C7 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 122.3(3) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 B1 118.08(17) . . ?
C18 C13 B1 121.76(17) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 N3 123.7(3) . . ?
C20 C19 H19 118.1 . . ?
N3 C19 H19 118.1 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 114.1(3) . . ?
C22 C21 C24 124.2(3) . . ?
C20 C21 C24 121.7(3) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N3 C23 C22 124.3(3) . . ?
N3 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C27 C24 C21 109.6(3) . . ?
C27 C24 C26 113.6(3) . . ?
C21 C24 C26 113.5(3) . . ?
C27 C24 C25 110.3(3) . . ?
C21 C24 C25 106.8(3) . . ?
C26 C24 C25 102.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 123.0(3) . . ?
N4 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C30 123.8(3) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C31 113.8(3) . . ?
C29 C30 C33 122.6(3) . . ?
C31 C30 C33 123.6(3) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N4 C32 C31 125.5(3) . . ?
N4 C32 H32 117.3 . . ?
C31 C32 H32 117.3 . . ?
C30 C33 C35 114.9(3) . . ?
C30 C33 C36 114.2(3) . . ?
C35 C33 C36 114.2(3) . . ?
C30 C33 C34 111.5(3) . . ?
C35 C33 C34 101.6(3) . . ?
C36 C33 C34 98.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 124.0(3) . . ?
N5 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 118.0(3) . . ?
C38 C39 C42 120.2(3) . . ?
C40 C39 C42 121.8(3) . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N5 C41 C40 122.2(3) . . ?
N5 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C45 C42 C39 115.0(3) . . ?
C45 C42 C44 111.3(3) . . ?
C39 C42 C44 111.4(3) . . ?
C45 C42 C43 103.2(3) . . ?
C39 C42 C43 108.4(3) . . ?
C44 C42 C43 106.9(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 C47 122.7(3) . . ?
N6 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C48 121.4(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 113.8(3) . . ?
C49 C48 C51 124.0(3) . . ?
C47 C48 C51 122.2(3) . . ?
C50 C49 C48 121.8(3) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 N6 125.0(3) . . ?
C49 C50 H50 117.5 . . ?
N6 C50 H50 117.5 . . ?
C48 C51 C52 109.7(3) . . ?
C48 C51 C53 107.4(3) . . ?
C52 C51 C53 109.1(3) . . ?
C48 C51 C54 112.8(3) . . ?
C52 C51 C54 107.7(3) . . ?
C53 C51 C54 110.2(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 Ru1 175.3(2) . . ?
N2 C56 Ru1 173.0(3) . . ?
C58 C57 C62 114.8(3) . . ?
C58 C57 B2 121.8(3) . . ?
C62 C57 B2 123.0(3) . . ?
C57 C58 C59 122.5(3) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C60 C59 C58 119.6(4) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C61 121.3(3) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C60 C61 C62 118.7(3) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C57 C62 C61 123.0(3) . . ?
C57 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C68 C63 C64 115.4(3) . . ?
C68 C63 B2 122.0(3) . . ?
C64 C63 B2 122.5(3) . . ?
C65 C64 C63 122.9(3) . . ?
C65 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 120.3(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 118.2(3) . . ?
C66 C67 H67 120.9 . . ?
C68 C67 H67 120.9 . . ?
C63 C68 C67 122.7(3) . . ?
C63 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 B2 121.90(17) . . ?
C74 C69 B2 118.09(17) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C55 N1 B1 168.3(3) . . ?
C56 N2 B2 170.9(3) . . ?
C23 N3 C19 115.1(3) . . ?
C23 N3 Ru1 122.2(2) . . ?
C19 N3 Ru1 122.42(19) . . ?
C28 N4 C32 114.2(3) . . ?
C28 N4 Ru1 122.7(2) . . ?
C32 N4 Ru1 123.05(19) . . ?
C37 N5 C41 116.2(3) . . ?
C37 N5 Ru1 121.7(2) . . ?
C41 N5 Ru1 122.1(2) . . ?
C46 N6 C50 115.2(3) . . ?
C46 N6 Ru1 122.6(2) . . ?
C50 N6 Ru1 122.2(2) . . ?
H1D O1 H1A 109.8 . . ?
H2B O2 H2C 109.5 . . ?
H3A O3 H3B 109.5 . . ?
C55 Ru1 C56 177.04(12) . . ?
C55 Ru1 N6 91.29(11) . . ?
C56 Ru1 N6 91.61(12) . . ?
C55 Ru1 N5 91.15(11) . . ?
C56 Ru1 N5 88.29(12) . . ?
N6 Ru1 N5 89.49(10) . . ?
C55 Ru1 N3 89.17(11) . . ?
C56 Ru1 N3 87.95(12) . . ?
N6 Ru1 N3 178.36(9) . . ?
N5 Ru1 N3 92.07(10) . . ?
C55 Ru1 N4 90.48(11) . . ?
C56 Ru1 N4 90.06(12) . . ?
N6 Ru1 N4 90.89(10) . . ?
N5 Ru1 N4 178.31(9) . . ?
N3 Ru1 N4 87.53(10) . . ?
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
B1 C1 1.613(5) . ?
B1 C7 1.620(5) . ?
B1 N1 1.623(4) . ?
B1 C13 1.689(4) . ?
B2 N2 1.571(4) . ?
B2 C63 1.628(5) . ?
B2 C57 1.638(5) . ?
B2 C69 1.685(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.394(5) . ?
C2 C3 1.426(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.317(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.369(4) . ?
C7 C12 1.406(5) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.350(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.355(4) . ?
C19 N3 1.369(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.419(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(5) . ?
C21 C24 1.509(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 N3 1.335(4) . ?
C23 H23 0.9300 . ?
C24 C27 1.478(5) . ?
C24 C26 1.536(4) . ?
C24 C25 1.618(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N4 1.340(4) . ?
C28 C29 1.364(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.412(5) . ?
C30 C33 1.495(5) . ?
C31 C32 1.369(4) . ?
C31 H31 0.9300 . ?
C32 N4 1.361(4) . ?
C32 H32 0.9300 . ?
C33 C35 1.512(5) . ?
C33 C36 1.514(5) . ?
C33 C34 1.519(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N5 1.353(4) . ?
C37 C38 1.406(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.342(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.409(5) . ?
C39 C42 1.516(5) . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 N5 1.355(4) . ?
C41 H41 0.9300 . ?
C42 C45 1.512(5) . ?
C42 C44 1.516(5) . ?
C42 C43 1.560(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N6 1.342(4) . ?
C46 C47 1.405(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.409(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(5) . ?
C48 C51 1.527(5) . ?
C49 C50 1.350(5) . ?
C49 H49 0.9300 . ?
C50 N6 1.359(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.532(4) . ?
C51 C53 1.534(5) . ?
C51 C54 1.541(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N1 1.154(4) . ?
C55 Ru1 2.019(3) . ?
C56 N2 1.159(4) . ?
C56 Ru1 2.026(3) . ?
C57 C58 1.396(5) . ?
C57 C62 1.402(5) . ?
C58 C59 1.415(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.348(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.364(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.413(4) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.392(4) . ?
C63 C64 1.404(5) . ?
C64 C65 1.384(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.347(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.409(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.409(4) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9300 . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 C73 1.3900 . ?
C72 H72 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
N3 Ru1 2.112(3) . ?
N4 Ru1 2.124(3) . ?
N5 Ru1 2.110(3) . ?
N6 Ru1 2.096(3) . ?
O1 H1D 0.8499 . ?
O1 H1A 0.8500 . ?
O2 H2B 0.8500 . ?
O2 H2C 0.8501 . ?
O3 H3A 0.9600 . ?
O3 H3B 0.9601 . ?
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 B1 C1 C6 155.6(3) . . . . ?
N1 B1 C1 C6 -88.2(4) . . . . ?
C13 B1 C1 C6 27.0(4) . . . . ?
C7 B1 C1 C2 -32.1(4) . . . . ?
N1 B1 C1 C2 84.2(3) . . . . ?
C13 B1 C1 C2 -160.6(3) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
B1 C1 C2 C3 -174.0(3) . . . . ?
C1 C2 C3 C4 3.1(5) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
B1 C1 C6 C5 172.0(3) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C1 B1 C7 C8 -48.6(4) . . . . ?
N1 B1 C7 C8 -162.4(3) . . . . ?
C13 B1 C7 C8 80.5(4) . . . . ?
C1 B1 C7 C12 136.3(3) . . . . ?
N1 B1 C7 C12 22.5(4) . . . . ?
C13 B1 C7 C12 -94.6(4) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
B1 C7 C8 C9 -176.0(3) . . . . ?
C7 C8 C9 C10 -1.7(6) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C8 C7 C12 C11 3.0(5) . . . . ?
B1 C7 C12 C11 178.5(3) . . . . ?
C10 C11 C12 C7 -3.4(6) . . . . ?
C1 B1 C13 C14 71.0(3) . . . . ?
C7 B1 C13 C14 -59.1(3) . . . . ?
N1 B1 C13 C14 -176.29(17) . . . . ?
C1 B1 C13 C18 -113.6(2) . . . . ?
C7 B1 C13 C18 116.4(2) . . . . ?
N1 B1 C13 C18 -0.8(3) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
B1 C13 C14 C15 175.6(2) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
B1 C13 C18 C17 -175.4(2) . . . . ?
N3 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -2.1(4) . . . . ?
C19 C20 C21 C24 174.6(3) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C24 C21 C22 C23 -175.1(3) . . . . ?
C21 C22 C23 N3 0.7(5) . . . . ?
C22 C21 C24 C27 -124.7(3) . . . . ?
C20 C21 C24 C27 58.9(4) . . . . ?
C22 C21 C24 C26 3.4(4) . . . . ?
C20 C21 C24 C26 -173.0(3) . . . . ?
C22 C21 C24 C25 115.9(3) . . . . ?
C20 C21 C24 C25 -60.5(4) . . . . ?
N4 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
C28 C29 C30 C33 179.8(3) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C33 C30 C31 C32 -179.6(3) . . . . ?
C30 C31 C32 N4 0.0(6) . . . . ?
C29 C30 C33 C35 -151.1(3) . . . . ?
C31 C30 C33 C35 30.4(5) . . . . ?
C29 C30 C33 C36 74.1(4) . . . . ?
C31 C30 C33 C36 -104.4(4) . . . . ?
C29 C30 C33 C34 -36.1(5) . . . . ?
C31 C30 C33 C34 145.4(3) . . . . ?
N5 C37 C38 C39 2.1(5) . . . . ?
C37 C38 C39 C40 -2.3(5) . . . . ?
C37 C38 C39 C42 179.4(3) . . . . ?
C38 C39 C40 C41 2.1(6) . . . . ?
C42 C39 C40 C41 -179.7(3) . . . . ?
C39 C40 C41 N5 -1.4(6) . . . . ?
C38 C39 C42 C45 -171.0(3) . . . . ?
C40 C39 C42 C45 10.8(5) . . . . ?
C38 C39 C42 C44 61.2(5) . . . . ?
C40 C39 C42 C44 -117.0(4) . . . . ?
C38 C39 C42 C43 -56.2(5) . . . . ?
C40 C39 C42 C43 125.6(4) . . . . ?
N6 C46 C47 C48 -4.1(5) . . . . ?
C46 C47 C48 C49 3.0(5) . . . . ?
C46 C47 C48 C51 -173.5(3) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C51 C48 C49 C50 175.4(3) . . . . ?
C48 C49 C50 N6 -0.1(5) . . . . ?
C49 C48 C51 C52 41.2(4) . . . . ?
C47 C48 C51 C52 -142.5(3) . . . . ?
C49 C48 C51 C53 -77.2(4) . . . . ?
C47 C48 C51 C53 99.0(4) . . . . ?
C49 C48 C51 C54 161.2(3) . . . . ?
C47 C48 C51 C54 -22.6(4) . . . . ?
N2 B2 C57 C58 82.1(4) . . . . ?
C63 B2 C57 C58 -160.3(3) . . . . ?
C69 B2 C57 C58 -33.4(4) . . . . ?
N2 B2 C57 C62 -90.7(4) . . . . ?
C63 B2 C57 C62 26.8(4) . . . . ?
C69 B2 C57 C62 153.7(3) . . . . ?
C62 C57 C58 C59 0.3(5) . . . . ?
B2 C57 C58 C59 -173.1(3) . . . . ?
C57 C58 C59 C60 -2.5(5) . . . . ?
C58 C59 C60 C61 3.1(5) . . . . ?
C59 C60 C61 C62 -1.6(5) . . . . ?
C58 C57 C62 C61 1.3(5) . . . . ?
B2 C57 C62 C61 174.6(3) . . . . ?
C60 C61 C62 C57 -0.7(5) . . . . ?
N2 B2 C63 C68 -26.0(4) . . . . ?
C57 B2 C63 C68 -141.1(3) . . . . ?
C69 B2 C63 C68 90.3(3) . . . . ?
N2 B2 C63 C64 157.7(3) . . . . ?
C57 B2 C63 C64 42.7(4) . . . . ?
C69 B2 C63 C64 -86.0(4) . . . . ?
C68 C63 C64 C65 -4.4(5) . . . . ?
B2 C63 C64 C65 172.0(3) . . . . ?
C63 C64 C65 C66 4.3(5) . . . . ?
C64 C65 C66 C67 -1.1(5) . . . . ?
C65 C66 C67 C68 -1.4(5) . . . . ?
C64 C63 C68 C67 1.7(5) . . . . ?
B2 C63 C68 C67 -174.8(3) . . . . ?
C66 C67 C68 C63 1.1(5) . . . . ?
N2 B2 C69 C70 -10.6(3) . . . . ?
C63 B2 C69 C70 -127.4(2) . . . . ?
C57 B2 C69 C70 102.9(3) . . . . ?
N2 B2 C69 C74 168.42(17) . . . . ?
C63 B2 C69 C74 51.6(3) . . . . ?
C57 B2 C69 C74 -78.1(3) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
B2 C69 C70 C71 178.9(2) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
B2 C69 C74 C73 -179.0(2) . . . . ?
Ru1 C55 N1 B1 -17(4) . . . . ?
C1 B1 N1 C55 -8.2(16) . . . . ?
C7 B1 N1 C55 112.9(15) . . . . ?
C13 B1 N1 C55 -127.2(14) . . . . ?
Ru1 C56 N2 B2 17(4) . . . . ?
C63 B2 N2 C56 -82.1(19) . . . . ?
C57 B2 N2 C56 40(2) . . . . ?
C69 B2 N2 C56 160.0(18) . . . . ?
C22 C23 N3 C19 -2.4(4) . . . . ?
C22 C23 N3 Ru1 171.9(2) . . . . ?
C20 C19 N3 C23 1.8(4) . . . . ?
C20 C19 N3 Ru1 -172.4(2) . . . . ?
C29 C28 N4 C32 2.3(4) . . . . ?
C29 C28 N4 Ru1 -177.7(2) . . . . ?
C31 C32 N4 C28 -2.0(5) . . . . ?
C31 C32 N4 Ru1 178.0(3) . . . . ?
C38 C37 N5 C41 -1.3(5) . . . . ?
C38 C37 N5 Ru1 179.6(3) . . . . ?
C40 C41 N5 C37 1.0(5) . . . . ?
C40 C41 N5 Ru1 -180.0(3) . . . . ?
C47 C46 N6 C50 2.7(4) . . . . ?
C47 C46 N6 Ru1 -178.8(2) . . . . ?
C49 C50 N6 C46 -0.7(4) . . . . ?
C49 C50 N6 Ru1 -179.2(2) . . . . ?
N1 C55 Ru1 C56 -56(5) . . . . ?
N1 C55 Ru1 N6 136(3) . . . . ?
N1 C55 Ru1 N5 -135(3) . . . . ?
N1 C55 Ru1 N3 -43(3) . . . . ?
N1 C55 Ru1 N4 45(3) . . . . ?
N2 C56 Ru1 C55 10(4) . . . . ?
N2 C56 Ru1 N6 179(100) . . . . ?
N2 C56 Ru1 N5 89(2) . . . . ?
N2 C56 Ru1 N3 -3(2) . . . . ?
N2 C56 Ru1 N4 -90(2) . . . . ?
C46 N6 Ru1 C55 40.2(2) . . . . ?
C50 N6 Ru1 C55 -141.4(2) . . . . ?
C46 N6 Ru1 C56 -139.2(2) . . . . ?
C50 N6 Ru1 C56 39.2(2) . . . . ?
C46 N6 Ru1 N5 -50.9(2) . . . . ?
C50 N6 Ru1 N5 127.5(2) . . . . ?
C46 N6 Ru1 N3 147(3) . . . . ?
C50 N6 Ru1 N3 -35(3) . . . . ?
C46 N6 Ru1 N4 130.7(2) . . . . ?
C50 N6 Ru1 N4 -50.9(2) . . . . ?
C37 N5 Ru1 C55 -136.4(2) . . . . ?
C41 N5 Ru1 C55 44.6(3) . . . . ?
C37 N5 Ru1 C56 46.5(3) . . . . ?
C41 N5 Ru1 C56 -132.5(3) . . . . ?
C37 N5 Ru1 N6 -45.2(2) . . . . ?
C41 N5 Ru1 N6 135.9(3) . . . . ?
C37 N5 Ru1 N3 134.3(2) . . . . ?
C41 N5 Ru1 N3 -44.6(3) . . . . ?
C37 N5 Ru1 N4 58(3) . . . . ?
C41 N5 Ru1 N4 -121(3) . . . . ?
C23 N3 Ru1 C55 43.3(2) . . . . ?
C19 N3 Ru1 C55 -142.9(2) . . . . ?
C23 N3 Ru1 C56 -137.4(3) . . . . ?
C19 N3 Ru1 C56 36.5(2) . . . . ?
C23 N3 Ru1 N6 -63(3) . . . . ?
C19 N3 Ru1 N6 111(3) . . . . ?
C23 N3 Ru1 N5 134.4(2) . . . . ?
C19 N3 Ru1 N5 -51.7(2) . . . . ?
C23 N3 Ru1 N4 -47.2(2) . . . . ?
C19 N3 Ru1 N4 126.6(2) . . . . ?
C28 N4 Ru1 C55 -146.8(3) . . . . ?
C32 N4 Ru1 C55 33.1(3) . . . . ?
C28 N4 Ru1 C56 30.2(3) . . . . ?
C32 N4 Ru1 C56 -149.8(3) . . . . ?
C28 N4 Ru1 N6 121.9(2) . . . . ?
C32 N4 Ru1 N6 -58.2(3) . . . . ?
C28 N4 Ru1 N5 19(3) . . . . ?
C32 N4 Ru1 N5 -161(3) . . . . ?
C28 N4 Ru1 N3 -57.7(2) . . . . ?
C32 N4 Ru1 N3 122.3(3) . . . . ?
