#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/88/4308893.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_4308893
loop_
_publ_author_name
'Jie-Sheng Huang'
'Sarana Ka-Yan Leung'
'Zhong-Yuan Zhou'
'Nianyong Zhu'
'Chi-Ming Che'
_publ_contact_author_name        'Chi-Ming Che'
_publ_section_title
;
Tuning the Reactivity of Dioxoruthenium(VI) Porphyrins toward an Arylimine
by Altering Porphyrin Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3780
_journal_page_last               3788
_journal_paper_doi               10.1021/ic0484102
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C57 H39 N5 O Ru'
_chemical_formula_weight         911.00
_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                90.00
_cell_angle_beta                 101.492(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9343(14)
_cell_length_b                   30.942(4)
_cell_length_c                   11.1807(12)
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4385.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'omega and phi 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  0.1312
_diffrn_reflns_av_sigmaI/netI    0.1729
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29938
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4388
_reflns_number_total             10102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484102si20041117_071247_3.cif
_cod_data_source_block           complex2a
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4384.9(8)
_cod_database_code               4308893
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
Ru1 Ru 0.39728(3) 1.107367(12) 0.82207(3) 0.03502(11) Uani 1 1 d . . .
O1 O 0.4769(2) 1.10277(10) 0.9913(2) 0.0381(8) Uani 1 1 d . . .
H1 H 0.4505 1.1059 1.0564 0.046 Uiso 1 1 d . . .
N1 N 0.4319(3) 1.04411(12) 0.7972(3) 0.0368(10) Uani 1 1 d . . .
N2 N 0.5351(3) 1.12553(12) 0.7731(3) 0.0367(10) Uani 1 1 d . . .
N3 N 0.3666(3) 1.17077(12) 0.8557(3) 0.0373(10) Uani 1 1 d . . .
N4 N 0.2657(3) 1.08838(12) 0.8838(3) 0.0331(9) Uani 1 1 d . . .
N5 N 0.3219(3) 1.11290(12) 0.6682(3) 0.0380(10) Uani 1 1 d . . .
C1 C 0.3738(3) 1.00819(15) 0.8168(4) 0.0392(12) Uani 1 1 d . . .
C2 C 0.4239(4) 0.96982(16) 0.7836(4) 0.0480(14) Uani 1 1 d . . .
H2 H 0.3998 0.9416 0.7867 0.058 Uiso 1 1 calc R . .
C3 C 0.5119(4) 0.98238(15) 0.7472(4) 0.0473(14) Uani 1 1 d . . .
H3 H 0.5608 0.9643 0.7217 0.057 Uiso 1 1 calc R . .
C4 C 0.5171(4) 1.02845(16) 0.7546(4) 0.0438(13) Uani 1 1 d . . .
C5 C 0.5974(3) 1.05346(16) 0.7239(4) 0.0393(12) Uani 1 1 d . . .
C6 C 0.6059(3) 1.09875(16) 0.7337(4) 0.0414(13) Uani 1 1 d . . .
C7 C 0.6872(4) 1.12418(17) 0.6997(5) 0.0522(15) Uani 1 1 d . . .
H7 H 0.7435 1.1138 0.6677 0.063 Uiso 1 1 calc R . .
C8 C 0.6683(3) 1.16572(18) 0.7221(5) 0.0520(15) Uani 1 1 d . . .
H8 H 0.7100 1.1893 0.7108 0.062 Uiso 1 1 calc R . .
C9 C 0.5707(3) 1.16712(16) 0.7671(4) 0.0399(13) Uani 1 1 d . . .
C10 C 0.5198(3) 1.20475(16) 0.7939(4) 0.0450(14) Uani 1 1 d . . .
C11 C 0.4255(4) 1.20588(16) 0.8353(4) 0.0448(13) Uani 1 1 d . . .
C12 C 0.3727(4) 1.24415(16) 0.8624(4) 0.0491(14) Uani 1 1 d . . .
H12 H 0.3952 1.2723 0.8542 0.059 Uiso 1 1 calc R . .
C13 C 0.2861(4) 1.23268(15) 0.9013(5) 0.0515(15) Uani 1 1 d . . .
H13 H 0.2379 1.2512 0.9265 0.062 Uiso 1 1 calc R . .
C14 C 0.2809(3) 1.18601(15) 0.8968(4) 0.0422(13) Uani 1 1 d . . .
C15 C 0.2007(3) 1.16068(15) 0.9281(4) 0.0384(12) Uani 1 1 d . . .
C16 C 0.1936(3) 1.11586(15) 0.9214(4) 0.0368(12) Uani 1 1 d . . .
C17 C 0.1119(3) 1.08985(15) 0.9546(4) 0.0432(13) Uani 1 1 d . . .
H17 H 0.0541 1.1003 0.9837 0.052 Uiso 1 1 calc R . .
C18 C 0.1322(3) 1.04811(17) 0.9368(4) 0.0480(14) Uani 1 1 d . . .
H18 H 0.0918 1.0245 0.9512 0.058 Uiso 1 1 calc R . .
C19 C 0.2300(3) 1.04682(15) 0.8907(4) 0.0380(12) Uani 1 1 d . . .
C20 C 0.2788(3) 1.00953(15) 0.8573(4) 0.0379(12) Uani 1 1 d . . .
C21 C 0.6843(4) 1.03102(16) 0.6768(4) 0.0464(14) Uani 1 1 d . . .
C22 C 0.7742(4) 1.0182(2) 0.7529(5) 0.0729(19) Uani 1 1 d . . .
H22 H 0.7804 1.0228 0.8362 0.087 Uiso 1 1 calc R . .
C23 C 0.8561(4) 0.9989(2) 0.7126(6) 0.084(2) Uani 1 1 d . . .
H23 H 0.9178 0.9915 0.7671 0.101 Uiso 1 1 calc R . .
C24 C 0.8455(4) 0.99064(19) 0.5905(6) 0.0698(18) Uani 1 1 d . . .
H24 H 0.8991 0.9769 0.5608 0.084 Uiso 1 1 calc R . .
C25 C 0.7577(5) 1.0025(2) 0.5151(6) 0.091(2) Uani 1 1 d . . .
H25 H 0.7512 0.9977 0.4319 0.109 Uiso 1 1 calc R . .
C26 C 0.6755(4) 1.0219(2) 0.5573(5) 0.085(2) Uani 1 1 d . . .
H26 H 0.6136 1.0288 0.5027 0.102 Uiso 1 1 calc R . .
C27 C 0.5756(4) 1.24671(16) 0.7799(4) 0.0450(13) Uani 1 1 d . . .
C28 C 0.6550(4) 1.26042(18) 0.8715(5) 0.0656(17) Uani 1 1 d . . .
H28 H 0.6710 1.2450 0.9443 0.079 Uiso 1 1 calc R . .
C29 C 0.7110(4) 1.2967(2) 0.8563(7) 0.090(2) Uani 1 1 d . . .
H29 H 0.7651 1.3057 0.9192 0.108 Uiso 1 1 calc R . .
C30 C 0.6900(5) 1.3197(2) 0.7528(7) 0.092(2) Uani 1 1 d . . .
H30 H 0.7308 1.3438 0.7436 0.110 Uiso 1 1 calc R . .
C31 C 0.6086(5) 1.3079(2) 0.6604(6) 0.087(2) Uani 1 1 d . . .
H31 H 0.5919 1.3245 0.5897 0.104 Uiso 1 1 calc R . .
C32 C 0.5508(5) 1.27063(19) 0.6741(5) 0.0706(18) Uani 1 1 d . . .
H32 H 0.4957 1.2620 0.6118 0.085 Uiso 1 1 calc R . .
C33 C 0.1145(4) 1.18402(16) 0.9737(5) 0.0481(14) Uani 1 1 d . . .
C34 C 0.0147(4) 1.18778(18) 0.9023(6) 0.0673(18) Uani 1 1 d . . .
H34 H 0.0007 1.1759 0.8242 0.081 Uiso 1 1 calc R . .
C35 C -0.0646(4) 1.2089(2) 0.9452(7) 0.084(2) Uani 1 1 d . . .
H35 H -0.1316 1.2108 0.8962 0.101 Uiso 1 1 calc R . .
C36 C -0.0455(5) 1.2271(2) 1.0594(7) 0.087(2) Uani 1 1 d . . .
H36 H -0.0991 1.2412 1.0882 0.105 Uiso 1 1 calc R . .
C37 C 0.0528(5) 1.2242(2) 1.1299(6) 0.083(2) Uani 1 1 d . . .
H37 H 0.0666 1.2367 1.2071 0.099 Uiso 1 1 calc R . .
C38 C 0.1316(4) 1.20326(19) 1.0885(5) 0.0701(18) Uani 1 1 d . . .
H38 H 0.1983 1.2018 1.1382 0.084 Uiso 1 1 calc R . .
C39 C 0.2219(3) 0.96736(15) 0.8634(4) 0.0424(13) Uani 1 1 d . . .
C40 C 0.1313(4) 0.95762(18) 0.7812(5) 0.0647(18) Uani 1 1 d . . .
H40 H 0.1042 0.9776 0.7208 0.078 Uiso 1 1 calc R . .
C41 C 0.0800(4) 0.9193(2) 0.7860(6) 0.081(2) Uani 1 1 d . . .
H41 H 0.0191 0.9134 0.7285 0.097 Uiso 1 1 calc R . .
C42 C 0.1171(5) 0.88978(19) 0.8743(6) 0.0753(18) Uani 1 1 d . . .
H42 H 0.0809 0.8640 0.8782 0.090 Uiso 1 1 calc R . .
C43 C 0.2075(5) 0.89805(18) 0.9566(5) 0.0770(19) Uani 1 1 d . . .
H43 H 0.2331 0.8777 1.0164 0.092 Uiso 1 1 calc R . .
C44 C 0.2614(4) 0.93628(18) 0.9526(5) 0.0612(16) Uani 1 1 d . . .
H44 H 0.3237 0.9415 1.0085 0.073 Uiso 1 1 calc R . .
C45 C 0.2654(3) 1.11978(14) 0.5629(4) 0.0377(12) Uani 1 1 d . . .
C46 C 0.3156(4) 1.12300(15) 0.4549(4) 0.0412(13) Uani 1 1 d . . .
C47 C 0.4188(4) 1.13612(18) 0.4680(5) 0.0613(17) Uani 1 1 d . . .
H47 H 0.4565 1.1437 0.5449 0.074 Uiso 1 1 calc R . .
C48 C 0.4671(5) 1.1381(2) 0.3687(5) 0.0722(19) Uani 1 1 d . . .
H48 H 0.5372 1.1468 0.3791 0.087 Uiso 1 1 calc R . .
C49 C 0.4131(5) 1.12769(18) 0.2573(5) 0.0654(17) Uani 1 1 d . . .
H49 H 0.4448 1.1304 0.1899 0.078 Uiso 1 1 calc R . .
C50 C 0.3134(5) 1.1133(2) 0.2428(5) 0.0742(19) Uani 1 1 d . . .
H50 H 0.2780 1.1048 0.1657 0.089 Uiso 1 1 calc R . .
C51 C 0.2624(5) 1.11100(18) 0.3395(5) 0.0662(17) Uani 1 1 d . . .
H51 H 0.1929 1.1015 0.3276 0.079 Uiso 1 1 calc R . .
C52 C 0.1484(4) 1.12491(16) 0.5513(4) 0.0436(13) Uani 1 1 d . . .
C53 C 0.0941(4) 1.15626(18) 0.4751(5) 0.0688(18) Uani 1 1 d . . .
H53 H 0.1299 1.1743 0.4307 0.083 Uiso 1 1 calc R . .
C54 C -0.0124(5) 1.1606(2) 0.4656(7) 0.095(2) Uani 1 1 d . . .
H54 H -0.0489 1.1816 0.4145 0.114 Uiso 1 1 calc R . .
C55 C -0.0659(5) 1.1340(2) 0.5310(7) 0.095(2) Uani 1 1 d . . .
H55 H -0.1382 1.1374 0.5252 0.114 Uiso 1 1 calc R . .
C56 C -0.0133(4) 1.1027(2) 0.6040(6) 0.0763(19) Uani 1 1 d . . .
H56 H -0.0501 1.0841 0.6461 0.092 Uiso 1 1 calc R . .
C57 C 0.0937(4) 1.09828(18) 0.6158(5) 0.0550(15) Uani 1 1 d . . .
H57 H 0.1296 1.0773 0.6675 0.066 Uiso 1 1 calc R . .
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 O1 178.27(15) . . ?
N5 Ru1 N1 93.00(15) . . ?
O1 Ru1 N1 88.55(13) . . ?
N5 Ru1 N2 93.03(15) . . ?
O1 Ru1 N2 87.72(13) . . ?
N1 Ru1 N2 90.02(14) . . ?
N5 Ru1 N4 91.21(14) . . ?
O1 Ru1 N4 88.05(12) . . ?
N1 Ru1 N4 89.45(14) . . ?
N2 Ru1 N4 175.75(14) . . ?
N5 Ru1 N3 89.81(15) . . ?
O1 Ru1 N3 88.64(13) . . ?
N1 Ru1 N3 177.19(14) . . ?
N2 Ru1 N3 89.85(14) . . ?
N4 Ru1 N3 90.48(14) . . ?
Ru1 O1 H1 125.4 . . ?
C4 N1 C1 105.7(4) . . ?
C4 N1 Ru1 126.8(3) . . ?
C1 N1 Ru1 127.5(3) . . ?
C6 N2 C9 107.4(4) . . ?
C6 N2 Ru1 126.4(3) . . ?
C9 N2 Ru1 126.1(3) . . ?
C14 N3 C11 107.3(4) . . ?
C14 N3 Ru1 126.3(3) . . ?
C11 N3 Ru1 126.3(3) . . ?
C19 N4 C16 107.6(4) . . ?
C19 N4 Ru1 126.8(3) . . ?
C16 N4 Ru1 125.5(3) . . ?
C45 N5 Ru1 175.0(4) . . ?
N1 C1 C20 124.8(4) . . ?
N1 C1 C2 109.6(4) . . ?
C20 C1 C2 125.5(4) . . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 125.4(4) . . ?
N1 C4 C3 109.9(4) . . ?
C5 C4 C3 124.7(4) . . ?
C4 C5 C6 125.8(4) . . ?
C4 C5 C21 118.5(4) . . ?
C6 C5 C21 115.7(4) . . ?
N2 C6 C5 125.4(4) . . ?
N2 C6 C7 109.1(4) . . ?
C5 C6 C7 125.5(4) . . ?
C8 C7 C6 108.0(5) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 126.4(4) . . ?
N2 C9 C8 108.2(4) . . ?
C10 C9 C8 125.4(5) . . ?
C11 C10 C9 125.1(5) . . ?
C11 C10 C27 118.9(4) . . ?
C9 C10 C27 116.0(4) . . ?
N3 C11 C10 126.1(5) . . ?
N3 C11 C12 108.4(4) . . ?
C10 C11 C12 125.5(5) . . ?
C13 C12 C11 108.5(4) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
C12 C13 C14 107.0(4) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 125.6(4) . . ?
N3 C14 C13 108.7(4) . . ?
C15 C14 C13 125.6(4) . . ?
C16 C15 C14 126.1(4) . . ?
C16 C15 C33 116.9(4) . . ?
C14 C15 C33 117.0(4) . . ?
N4 C16 C15 125.9(4) . . ?
N4 C16 C17 108.0(4) . . ?
C15 C16 C17 126.1(4) . . ?
C18 C17 C16 109.0(4) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
C17 C18 C19 106.8(4) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C20 125.5(4) . . ?
N4 C19 C18 108.6(4) . . ?
C20 C19 C18 125.8(4) . . ?
C1 C20 C19 125.8(4) . . ?
C1 C20 C39 117.4(4) . . ?
C19 C20 C39 116.8(4) . . ?
C26 C21 C22 117.0(5) . . ?
C26 C21 C5 121.5(5) . . ?
C22 C21 C5 121.5(5) . . ?
C21 C22 C23 123.0(5) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 120.6(5) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 119.3(5) . . ?
C28 C27 C10 119.6(5) . . ?
C32 C27 C10 121.1(5) . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 121.5(6) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.3(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 119.9(5) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C38 117.1(5) . . ?
C34 C33 C15 121.1(5) . . ?
C38 C33 C15 121.8(4) . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.2(6) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.7(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 121.6(5) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C40 C39 C44 117.8(5) . . ?
C40 C39 C20 121.4(4) . . ?
C44 C39 C20 120.8(4) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 120.5(6) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.7(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 119.7(5) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
N5 C45 C46 120.0(4) . . ?
N5 C45 C52 118.7(4) . . ?
C46 C45 C52 121.3(4) . . ?
C47 C46 C51 118.1(5) . . ?
C47 C46 C45 120.4(4) . . ?
C51 C46 C45 121.5(4) . . ?
C46 C47 C48 120.8(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C57 C52 C53 119.3(5) . . ?
C57 C52 C45 120.3(4) . . ?
C53 C52 C45 120.4(5) . . ?
C54 C53 C52 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.4(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.0(6) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 120.2(5) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
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 N5 1.808(4) . ?
Ru1 O1 1.971(3) . ?
Ru1 N1 2.039(4) . ?
Ru1 N2 2.045(4) . ?
Ru1 N4 2.045(3) . ?
Ru1 N3 2.051(4) . ?
O1 H1 0.8685 . ?
N1 C4 1.373(5) . ?
N1 C1 1.383(5) . ?
N2 C6 1.371(6) . ?
N2 C9 1.373(6) . ?
N3 C14 1.366(5) . ?
N3 C11 1.372(6) . ?
N4 C19 1.374(5) . ?
N4 C16 1.388(5) . ?
N5 C45 1.274(5) . ?
C1 C20 1.392(6) . ?
C1 C2 1.436(6) . ?
C2 C3 1.341(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(6) . ?
C5 C6 1.408(6) . ?
C5 C21 1.503(6) . ?
C6 C7 1.424(6) . ?
C7 C8 1.341(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.450(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(6) . ?
C10 C11 1.388(6) . ?
C10 C27 1.509(7) . ?
C11 C12 1.430(6) . ?
C12 C13 1.328(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.446(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(6) . ?
C15 C16 1.391(6) . ?
C15 C33 1.500(6) . ?
C16 C17 1.435(6) . ?
C17 C18 1.341(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.459(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(6) . ?
C20 C39 1.506(6) . ?
C21 C26 1.347(7) . ?
C21 C22 1.355(6) . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.324(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.365(6) . ?
C27 C32 1.379(7) . ?
C28 C29 1.366(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.339(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.381(6) . ?
C33 C38 1.392(7) . ?
C34 C35 1.380(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.359(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.371(6) . ?
C39 C44 1.406(7) . ?
C40 C41 1.365(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.360(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.484(6) . ?
C45 C52 1.501(6) . ?
C46 C47 1.374(6) . ?
C46 C51 1.386(6) . ?
C47 C48 1.380(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.341(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.344(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(8) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.380(7) . ?
C52 C53 1.386(7) . ?
C53 C54 1.366(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.359(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.372(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
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
N5 Ru1 N1 C4 89.3(4) . . . . ?
O1 Ru1 N1 C4 -91.4(4) . . . . ?
N2 Ru1 N1 C4 -3.7(4) . . . . ?
N4 Ru1 N1 C4 -179.5(4) . . . . ?
N3 Ru1 N1 C4 -91(3) . . . . ?
N5 Ru1 N1 C1 -89.2(4) . . . . ?
O1 Ru1 N1 C1 90.1(4) . . . . ?
N2 Ru1 N1 C1 177.8(4) . . . . ?
N4 Ru1 N1 C1 2.0(4) . . . . ?
N3 Ru1 N1 C1 91(3) . . . . ?
N5 Ru1 N2 C6 -89.2(4) . . . . ?
O1 Ru1 N2 C6 92.4(4) . . . . ?
N1 Ru1 N2 C6 3.8(4) . . . . ?
N4 Ru1 N2 C6 87(2) . . . . ?
N3 Ru1 N2 C6 -179.0(4) . . . . ?
N5 Ru1 N2 C9 86.9(4) . . . . ?
O1 Ru1 N2 C9 -91.5(4) . . . . ?
N1 Ru1 N2 C9 179.9(4) . . . . ?
N4 Ru1 N2 C9 -97(2) . . . . ?
N3 Ru1 N2 C9 -2.9(4) . . . . ?
N5 Ru1 N3 C14 87.8(4) . . . . ?
O1 Ru1 N3 C14 -91.4(4) . . . . ?
N1 Ru1 N3 C14 -92(3) . . . . ?
N2 Ru1 N3 C14 -179.1(4) . . . . ?
N4 Ru1 N3 C14 -3.4(4) . . . . ?
N5 Ru1 N3 C11 -88.7(4) . . . . ?
O1 Ru1 N3 C11 92.1(4) . . . . ?
N1 Ru1 N3 C11 92(3) . . . . ?
N2 Ru1 N3 C11 4.4(4) . . . . ?
N4 Ru1 N3 C11 -179.9(4) . . . . ?
N5 Ru1 N4 C19 90.4(4) . . . . ?
O1 Ru1 N4 C19 -91.2(3) . . . . ?
N1 Ru1 N4 C19 -2.6(3) . . . . ?
N2 Ru1 N4 C19 -85(2) . . . . ?
N3 Ru1 N4 C19 -179.8(3) . . . . ?
N5 Ru1 N4 C16 -86.5(3) . . . . ?
O1 Ru1 N4 C16 92.0(3) . . . . ?
N1 Ru1 N4 C16 -179.5(3) . . . . ?
N2 Ru1 N4 C16 98(2) . . . . ?
N3 Ru1 N4 C16 3.3(3) . . . . ?
O1 Ru1 N5 C45 10(8) . . . . ?
N1 Ru1 N5 C45 164(4) . . . . ?
N2 Ru1 N5 C45 -106(4) . . . . ?
N4 Ru1 N5 C45 74(4) . . . . ?
N3 Ru1 N5 C45 -16(4) . . . . ?
C4 N1 C1 C20 -178.3(4) . . . . ?
Ru1 N1 C1 C20 0.5(6) . . . . ?
C4 N1 C1 C2 -1.0(5) . . . . ?
Ru1 N1 C1 C2 177.8(3) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
C20 C1 C2 C3 178.6(4) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 N1 C4 C5 -179.3(4) . . . . ?
Ru1 N1 C4 C5 1.9(7) . . . . ?
C1 N1 C4 C3 0.3(5) . . . . ?
Ru1 N1 C4 C3 -178.5(3) . . . . ?
C2 C3 C4 N1 0.6(6) . . . . ?
C2 C3 C4 C5 -179.8(5) . . . . ?
N1 C4 C5 C6 1.4(8) . . . . ?
C3 C4 C5 C6 -178.1(4) . . . . ?
N1 C4 C5 C21 -179.1(4) . . . . ?
C3 C4 C5 C21 1.4(7) . . . . ?
C9 N2 C6 C5 -178.9(4) . . . . ?
Ru1 N2 C6 C5 -2.2(7) . . . . ?
C9 N2 C6 C7 -1.2(5) . . . . ?
Ru1 N2 C6 C7 175.5(3) . . . . ?
C4 C5 C6 N2 -1.3(8) . . . . ?
C21 C5 C6 N2 179.2(4) . . . . ?
C4 C5 C6 C7 -178.7(5) . . . . ?
C21 C5 C6 C7 1.8(7) . . . . ?
N2 C6 C7 C8 2.1(6) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
C6 C7 C8 C9 -2.1(6) . . . . ?
C6 N2 C9 C10 177.0(4) . . . . ?
Ru1 N2 C9 C10 0.3(6) . . . . ?
C6 N2 C9 C8 -0.1(5) . . . . ?
Ru1 N2 C9 C8 -176.8(3) . . . . ?
C7 C8 C9 N2 1.5(5) . . . . ?
C7 C8 C9 C10 -175.7(5) . . . . ?
N2 C9 C10 C11 2.3(8) . . . . ?
C8 C9 C10 C11 179.0(5) . . . . ?
N2 C9 C10 C27 -179.9(4) . . . . ?
C8 C9 C10 C27 -3.2(7) . . . . ?
C14 N3 C11 C10 179.5(5) . . . . ?
Ru1 N3 C11 C10 -3.5(7) . . . . ?
C14 N3 C11 C12 -1.3(5) . . . . ?
Ru1 N3 C11 C12 175.7(3) . . . . ?
C9 C10 C11 N3 -0.6(8) . . . . ?
C27 C10 C11 N3 -178.3(4) . . . . ?
C9 C10 C11 C12 -179.7(5) . . . . ?
C27 C10 C11 C12 2.6(7) . . . . ?
N3 C11 C12 C13 1.7(6) . . . . ?
C10 C11 C12 C13 -179.1(5) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C11 N3 C14 C15 179.8(4) . . . . ?
Ru1 N3 C14 C15 2.8(7) . . . . ?
C11 N3 C14 C13 0.5(5) . . . . ?
Ru1 N3 C14 C13 -176.5(3) . . . . ?
C12 C13 C14 N3 0.5(6) . . . . ?
C12 C13 C14 C15 -178.8(5) . . . . ?
N3 C14 C15 C16 -0.8(8) . . . . ?
C13 C14 C15 C16 178.3(5) . . . . ?
N3 C14 C15 C33 178.8(4) . . . . ?
C13 C14 C15 C33 -2.0(7) . . . . ?
C19 N4 C16 C15 179.9(4) . . . . ?
Ru1 N4 C16 C15 -2.8(6) . . . . ?
C19 N4 C16 C17 1.1(5) . . . . ?
Ru1 N4 C16 C17 178.5(3) . . . . ?
C14 C15 C16 N4 0.9(7) . . . . ?
C33 C15 C16 N4 -178.8(4) . . . . ?
C14 C15 C16 C17 179.3(4) . . . . ?
C33 C15 C16 C17 -0.4(7) . . . . ?
N4 C16 C17 C18 -0.7(5) . . . . ?
C15 C16 C17 C18 -179.4(4) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C16 N4 C19 C20 178.1(4) . . . . ?
Ru1 N4 C19 C20 0.8(6) . . . . ?
C16 N4 C19 C18 -1.2(5) . . . . ?
Ru1 N4 C19 C18 -178.5(3) . . . . ?
C17 C18 C19 N4 0.7(5) . . . . ?
C17 C18 C19 C20 -178.5(4) . . . . ?
N1 C1 C20 C19 -3.6(8) . . . . ?
C2 C1 C20 C19 179.5(4) . . . . ?
N1 C1 C20 C39 174.9(4) . . . . ?
C2 C1 C20 C39 -1.9(7) . . . . ?
N4 C19 C20 C1 3.0(7) . . . . ?
C18 C19 C20 C1 -177.9(4) . . . . ?
N4 C19 C20 C39 -175.6(4) . . . . ?
C18 C19 C20 C39 3.6(7) . . . . ?
C4 C5 C21 C26 86.9(7) . . . . ?
C6 C5 C21 C26 -93.5(6) . . . . ?
C4 C5 C21 C22 -91.7(6) . . . . ?
C6 C5 C21 C22 87.8(6) . . . . ?
C26 C21 C22 C23 3.3(9) . . . . ?
C5 C21 C22 C23 -178.0(6) . . . . ?
C21 C22 C23 C24 -2.5(10) . . . . ?
C22 C23 C24 C25 1.7(10) . . . . ?
C23 C24 C25 C26 -1.9(11) . . . . ?
C22 C21 C26 C25 -3.4(10) . . . . ?
C5 C21 C26 C25 177.9(6) . . . . ?
C24 C25 C26 C21 2.9(11) . . . . ?
C11 C10 C27 C28 96.3(6) . . . . ?
C9 C10 C27 C28 -81.7(6) . . . . ?
C11 C10 C27 C32 -86.4(6) . . . . ?
C9 C10 C27 C32 95.6(6) . . . . ?
C32 C27 C28 C29 -2.0(8) . . . . ?
C10 C27 C28 C29 175.4(5) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C28 C29 C30 C31 2.2(11) . . . . ?
C29 C30 C31 C32 -2.5(10) . . . . ?
C28 C27 C32 C31 1.5(9) . . . . ?
C10 C27 C32 C31 -175.8(5) . . . . ?
C30 C31 C32 C27 0.7(9) . . . . ?
C16 C15 C33 C34 -72.8(6) . . . . ?
C14 C15 C33 C34 107.4(6) . . . . ?
C16 C15 C33 C38 108.0(6) . . . . ?
C14 C15 C33 C38 -71.7(6) . . . . ?
C38 C33 C34 C35 -1.5(8) . . . . ?
C15 C33 C34 C35 179.3(5) . . . . ?
C33 C34 C35 C36 0.8(10) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C35 C36 C37 C38 -0.6(10) . . . . ?
C36 C37 C38 C33 -0.2(10) . . . . ?
C34 C33 C38 C37 1.2(9) . . . . ?
C15 C33 C38 C37 -179.6(5) . . . . ?
C1 C20 C39 C40 -107.5(5) . . . . ?
C19 C20 C39 C40 71.1(6) . . . . ?
C1 C20 C39 C44 71.3(6) . . . . ?
C19 C20 C39 C44 -110.1(5) . . . . ?
C44 C39 C40 C41 0.7(8) . . . . ?
C20 C39 C40 C41 179.6(5) . . . . ?
C39 C40 C41 C42 0.8(9) . . . . ?
C40 C41 C42 C43 -1.5(10) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C43 C44 C39 0.9(9) . . . . ?
C40 C39 C44 C43 -1.6(8) . . . . ?
C20 C39 C44 C43 179.6(5) . . . . ?
Ru1 N5 C45 C46 124(4) . . . . ?
Ru1 N5 C45 C52 -56(4) . . . . ?
N5 C45 C46 C47 -26.6(7) . . . . ?
C52 C45 C46 C47 152.8(5) . . . . ?
N5 C45 C46 C51 150.2(5) . . . . ?
C52 C45 C46 C51 -30.3(7) . . . . ?
C51 C46 C47 C48 1.4(8) . . . . ?
C45 C46 C47 C48 178.3(5) . . . . ?
C46 C47 C48 C49 0.7(9) . . . . ?
C47 C48 C49 C50 -3.0(9) . . . . ?
C48 C49 C50 C51 3.2(10) . . . . ?
C49 C50 C51 C46 -1.1(9) . . . . ?
C47 C46 C51 C50 -1.2(8) . . . . ?
C45 C46 C51 C50 -178.1(5) . . . . ?
N5 C45 C52 C57 -41.6(7) . . . . ?
C46 C45 C52 C57 139.0(5) . . . . ?
N5 C45 C52 C53 138.8(5) . . . . ?
C46 C45 C52 C53 -40.6(7) . . . . ?
C57 C52 C53 C54 0.4(9) . . . . ?
C45 C52 C53 C54 -179.9(5) . . . . ?
C52 C53 C54 C55 -0.1(11) . . . . ?
C53 C54 C55 C56 -1.2(12) . . . . ?
C54 C55 C56 C57 2.0(11) . . . . ?
C55 C56 C57 C52 -1.7(10) . . . . ?
C53 C52 C57 C56 0.4(8) . . . . ?
C45 C52 C57 C56 -179.2(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129409
