#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:58:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203541.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_7203541
loop_
_publ_author_name
'Lipstman, Sophia'
'Muniappan, Sankar'
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 The effects of strong Lewis-base reagents on supramolecular hydrogen
 bonding of meso-tetra(carboxyphenyl)porphyrins
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_paper_doi               10.1039/b608852j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C54 H33 N5 O9 Ru, 2(C5 H5 N)'
_chemical_formula_sum            'C64 H43 N7 O9 Ru'
_chemical_formula_weight         1155.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.3316(18)
_cell_angle_beta                 93.617(2)
_cell_angle_gamma                106.441(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5230(6)
_cell_length_b                   16.0078(6)
_cell_length_c                   18.4755(9)
_cell_measurement_reflns_used    11673
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.42
_cell_volume                     3590.1(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.086
_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     733
_refine_ls_number_reflns         12498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                7708
_reflns_number_total             12498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B608852J.txt
_cod_data_source_block           Compound-2
_cod_database_code               7203541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.65171(3) 0.34516(3) 0.23611(2) 0.04257(18) Uani 1 1 d . . .
C1 C 0.4965(4) 0.4129(4) 0.1600(3) 0.0432(12) Uani 1 1 d . . .
C2 C 0.4460(4) 0.4824(4) 0.1758(3) 0.0476(13) Uani 1 1 d . . .
H2 H 0.3977 0.4890 0.1401 0.057 Uiso 1 1 calc R . .
C3 C 0.4797(4) 0.5373(4) 0.2512(3) 0.0457(13) Uani 1 1 d . . .
H3 H 0.4613 0.5904 0.2780 0.055 Uiso 1 1 calc R . .
C4 C 0.5500(4) 0.4982(4) 0.2826(3) 0.0438(13) Uani 1 1 d . . .
C5 C 0.5995(4) 0.5338(4) 0.3611(3) 0.0430(12) Uani 1 1 d . . .
C6 C 0.6640(4) 0.4927(4) 0.3925(3) 0.0440(13) Uani 1 1 d . . .
C7 C 0.7079(4) 0.5262(4) 0.4737(3) 0.0480(13) Uani 1 1 d . . .
H7 H 0.7008 0.5777 0.5135 0.058 Uiso 1 1 calc R . .
C8 C 0.7616(4) 0.4682(4) 0.4808(3) 0.0439(13) Uani 1 1 d . . .
H8 H 0.7998 0.4722 0.5274 0.053 Uiso 1 1 calc R . .
C9 C 0.7507(4) 0.4000(4) 0.4060(3) 0.0432(12) Uani 1 1 d . . .
C10 C 0.7956(4) 0.3294(4) 0.3892(3) 0.0421(12) Uani 1 1 d . . .
C11 C 0.7906(4) 0.2658(4) 0.3158(3) 0.0454(13) Uani 1 1 d . . .
C12 C 0.8410(4) 0.1962(4) 0.2988(3) 0.0489(14) Uani 1 1 d . . .
H12 H 0.8821 0.1840 0.3355 0.059 Uiso 1 1 calc R . .
C13 C 0.8199(4) 0.1507(4) 0.2214(3) 0.0492(14) Uani 1 1 d . . .
H13 H 0.8441 0.1015 0.1936 0.059 Uiso 1 1 calc R . .
C14 C 0.7536(4) 0.1913(4) 0.1894(3) 0.0406(12) Uani 1 1 d . . .
C15 C 0.7107(4) 0.1612(4) 0.1109(3) 0.0435(12) Uani 1 1 d . . .
C16 C 0.6420(4) 0.1970(4) 0.0795(3) 0.0413(12) Uani 1 1 d . . .
C17 C 0.5964(4) 0.1663(4) -0.0007(3) 0.0491(14) Uani 1 1 d . . .
H17 H 0.6089 0.1190 -0.0417 0.059 Uiso 1 1 calc R . .
C18 C 0.5342(4) 0.2149(4) -0.0080(3) 0.0511(14) Uani 1 1 d . . .
H18 H 0.4930 0.2077 -0.0544 0.061 Uiso 1 1 calc R . .
C19 C 0.5409(4) 0.2824(4) 0.0695(3) 0.0440(13) Uani 1 1 d . . .
C20 C 0.4882(4) 0.3458(4) 0.0865(3) 0.0450(13) Uani 1 1 d . . .
N21 N 0.5593(3) 0.4234(3) 0.2263(2) 0.0412(10) Uani 1 1 d . . .
N22 N 0.6892(3) 0.4177(3) 0.3530(2) 0.0402(10) Uani 1 1 d . . .
N23 N 0.7371(3) 0.2607(3) 0.2478(2) 0.0412(10) Uani 1 1 d . . .
N24 N 0.6081(3) 0.2682(3) 0.1207(2) 0.0433(10) Uani 1 1 d . . .
C25 C 0.5808(4) 0.6168(4) 0.4120(3) 0.0446(13) Uani 1 1 d . . .
C26 C 0.6503(5) 0.7052(5) 0.4262(4) 0.0704(18) Uani 1 1 d . . .
H26 H 0.7124 0.7108 0.4042 0.084 Uiso 1 1 calc R . .
C27 C 0.6324(6) 0.7867(5) 0.4717(4) 0.078(2) Uani 1 1 d . . .
H27 H 0.6805 0.8462 0.4797 0.094 Uiso 1 1 calc R . .
C28 C 0.5440(5) 0.7774(5) 0.5040(3) 0.0609(17) Uani 1 1 d . . .
C29 C 0.4767(5) 0.6910(5) 0.4952(4) 0.0697(19) Uani 1 1 d . . .
H29 H 0.4173 0.6859 0.5204 0.084 Uiso 1 1 calc R . .
C30 C 0.4950(4) 0.6112(5) 0.4497(3) 0.0598(16) Uani 1 1 d . . .
H30 H 0.4480 0.5520 0.4443 0.072 Uiso 1 1 calc R . .
C31 C 0.5231(6) 0.8628(6) 0.5515(4) 0.076(2) Uani 1 1 d . . .
O32 O 0.5820(5) 0.9408(4) 0.5598(3) 0.1053(19) Uani 1 1 d . . .
O33 O 0.4417(4) 0.8480(4) 0.5834(3) 0.0948(17) Uani 1 1 d . . .
H33 H 0.4244 0.8974 0.6159 0.114 Uiso 1 1 d R . .
C34 C 0.8588(4) 0.3240(4) 0.4562(3) 0.0452(13) Uani 1 1 d . . .
C35 C 0.8112(5) 0.2866(5) 0.5074(4) 0.0701(19) Uani 1 1 d . . .
H35 H 0.7371 0.2612 0.4993 0.084 Uiso 1 1 calc R . .
C36 C 0.8702(5) 0.2860(6) 0.5703(4) 0.082(2) Uani 1 1 d . . .
H36 H 0.8355 0.2639 0.6070 0.099 Uiso 1 1 calc R . .
C37 C 0.9757(4) 0.3157(4) 0.5819(3) 0.0474(14) Uani 1 1 d . . .
C38 C 1.0232(5) 0.3499(5) 0.5318(4) 0.077(2) Uani 1 1 d . . .
H38 H 1.0975 0.3715 0.5395 0.093 Uiso 1 1 calc R . .
C39 C 0.9670(5) 0.3550(6) 0.4682(4) 0.085(2) Uani 1 1 d . . .
H39 H 1.0029 0.3797 0.4332 0.102 Uiso 1 1 calc R . .
C40 C 1.0431(5) 0.3160(4) 0.6496(3) 0.0539(15) Uani 1 1 d . . .
O41 O 0.9926(3) 0.2955(4) 0.7021(3) 0.0843(15) Uani 1 1 d . . .
H41 H 1.0350 0.3093 0.7424 0.127 Uiso 1 1 calc R . .
O42 O 1.1366(3) 0.3336(3) 0.6536(2) 0.0584(11) Uani 1 1 d . . .
C43 C 0.7407(4) 0.0858(4) 0.0561(3) 0.0441(13) Uani 1 1 d . . .
C44 C 0.6676(4) -0.0016(4) 0.0161(3) 0.0492(14) Uani 1 1 d . . .
H44 H 0.5978 -0.0144 0.0260 0.059 Uiso 1 1 calc R . .
C45 C 0.6958(4) -0.0705(4) -0.0382(3) 0.0547(15) Uani 1 1 d . . .
H45 H 0.6451 -0.1295 -0.0646 0.066 Uiso 1 1 calc R . .
C46 C 0.7963(4) -0.0534(4) -0.0535(3) 0.0464(13) Uani 1 1 d . . .
C47 C 0.8697(4) 0.0307(4) -0.0135(3) 0.0538(15) Uani 1 1 d . . .
H47 H 0.9397 0.0420 -0.0229 0.065 Uiso 1 1 calc R . .
C48 C 0.8428(4) 0.1006(4) 0.0411(3) 0.0517(14) Uani 1 1 d . . .
H48 H 0.8948 0.1587 0.0682 0.062 Uiso 1 1 calc R . .
C49 C 0.8265(4) -0.1254(4) -0.1116(3) 0.0506(14) Uani 1 1 d . . .
O50 O 0.7526(3) -0.2044(3) -0.1451(2) 0.0565(10) Uani 1 1 d . . .
H50 H 0.7752 -0.2401 -0.1788 0.085 Uiso 1 1 calc R . .
O51 O 0.9154(3) -0.1110(3) -0.1273(3) 0.0718(12) Uani 1 1 d . . .
C52 C 0.4158(4) 0.3462(4) 0.0204(3) 0.0499(14) Uani 1 1 d . . .
C53 C 0.4565(4) 0.3767(4) -0.0368(3) 0.0529(14) Uani 1 1 d . . .
H53 H 0.5302 0.4002 -0.0333 0.063 Uiso 1 1 calc R . .
C54 C 0.3911(4) 0.3732(4) -0.0996(3) 0.0526(14) Uani 1 1 d . . .
H54 H 0.4199 0.3942 -0.1388 0.063 Uiso 1 1 calc R . .
C55 C 0.2849(4) 0.3394(4) -0.1046(3) 0.0505(14) Uani 1 1 d . . .
C56 C 0.2426(4) 0.3100(5) -0.0460(3) 0.0679(19) Uani 1 1 d . . .
H56 H 0.1690 0.2872 -0.0493 0.081 Uiso 1 1 calc R . .
C57 C 0.3082(4) 0.3143(5) 0.0164(3) 0.0630(17) Uani 1 1 d . . .
H57 H 0.2796 0.2953 0.0566 0.076 Uiso 1 1 calc R . .
C58 C 0.2134(5) 0.3303(5) -0.1728(3) 0.0594(16) Uani 1 1 d . . .
O59 O 0.1178(3) 0.3050(4) -0.1783(2) 0.0845(15) Uani 1 1 d . . .
O60 O 0.2621(3) 0.3526(3) -0.2262(2) 0.0601(11) Uani 1 1 d . . .
H60 H 0.2181 0.3432 -0.2645 0.090 Uiso 1 1 calc R . .
C61 C 0.7670(4) 0.4277(4) 0.2186(3) 0.0405(12) Uani 1 1 d . . .
O62 O 0.8371(4) 0.4806(3) 0.2111(2) 0.0710(12) Uani 1 1 d . . .
N63 N 0.5148(3) 0.2504(3) 0.2578(2) 0.0472(11) Uani 1 1 d . . .
C64 C 0.4547(4) 0.2829(5) 0.3062(3) 0.0552(15) Uani 1 1 d . . .
H64 H 0.4738 0.3482 0.3314 0.066 Uiso 1 1 calc R . .
C65 C 0.3668(5) 0.2279(5) 0.3218(4) 0.0703(18) Uani 1 1 d . . .
H65 H 0.3263 0.2543 0.3569 0.084 Uiso 1 1 calc R . .
C66 C 0.3387(5) 0.1318(6) 0.2844(4) 0.076(2) Uani 1 1 d . . .
H66 H 0.2786 0.0910 0.2936 0.091 Uiso 1 1 calc R . .
C67 C 0.4017(5) 0.0968(5) 0.2324(4) 0.0701(18) Uani 1 1 d . . .
H67 H 0.3847 0.0320 0.2055 0.084 Uiso 1 1 calc R . .
C68 C 0.4886(5) 0.1592(5) 0.2216(3) 0.0574(15) Uani 1 1 d . . .
H68 H 0.5313 0.1359 0.1869 0.069 Uiso 1 1 calc R . .
N100 N 0.4181(6) 1.0044(5) 0.6713(4) 0.0890(19) Uani 1 1 d . . .
C101 C 0.3861(7) 1.0035(7) 0.7343(5) 0.104(3) Uani 1 1 d . . .
H101 H 0.3792 0.9491 0.7468 0.125 Uiso 1 1 calc R . .
C102 C 0.3621(8) 1.0704(8) 0.7834(6) 0.118(3) Uani 1 1 d . . .
H102 H 0.3385 1.0629 0.8290 0.142 Uiso 1 1 calc R . .
C103 C 0.3697(8) 1.1461(9) 0.7711(7) 0.118(4) Uani 1 1 d . . .
H103 H 0.3500 1.1936 0.8066 0.142 Uiso 1 1 calc R . .
C104 C 0.4068(10) 1.1587(8) 0.7057(9) 0.141(4) Uani 1 1 d . . .
H104 H 0.4133 1.2140 0.6948 0.169 Uiso 1 1 calc R . .
C105 C 0.4351(9) 1.0830(10) 0.6553(6) 0.136(4) Uani 1 1 d . . .
H105 H 0.4653 1.0887 0.6113 0.163 Uiso 1 1 calc R . .
N106 N 0.8231(4) -0.3293(4) -0.2360(3) 0.0642(14) Uani 1 1 d . . .
C107 C 0.9274(5) -0.3139(5) -0.2265(4) 0.0727(19) Uani 1 1 d . . .
H107 H 0.9728 -0.2533 -0.1971 0.087 Uiso 1 1 calc R . .
C108 C 0.9707(6) -0.3837(6) -0.2583(4) 0.082(2) Uani 1 1 d . . .
H108 H 1.0444 -0.3706 -0.2511 0.098 Uiso 1 1 calc R . .
C109 C 0.9072(7) -0.4697(5) -0.2990(4) 0.081(2) Uani 1 1 d . . .
H109 H 0.9358 -0.5181 -0.3205 0.097 Uiso 1 1 calc R . .
C110 C 0.7997(6) -0.4880(5) -0.3099(4) 0.0753(19) Uani 1 1 d . . .
H110 H 0.7531 -0.5484 -0.3385 0.090 Uiso 1 1 calc R . .
C111 C 0.7638(5) -0.4156(5) -0.2778(4) 0.0704(19) Uani 1 1 d . . .
H111 H 0.6902 -0.4277 -0.2858 0.084 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'
O O 0.0106 0.0060 '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'
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
C61 Ru N21 91.88(19) . . ?
C61 Ru N24 92.01(19) . . ?
N21 Ru N24 90.72(15) . . ?
C61 Ru N22 90.86(19) . . ?
N21 Ru N22 89.30(15) . . ?
N24 Ru N22 177.13(17) . . ?
C61 Ru N23 91.76(19) . . ?
N21 Ru N23 176.35(17) . . ?
N24 Ru N23 89.42(15) . . ?
N22 Ru N23 90.38(15) . . ?
C61 Ru N63 178.8(2) . . ?
N21 Ru N63 87.08(16) . . ?
N24 Ru N63 88.59(16) . . ?
N22 Ru N63 88.54(16) . . ?
N23 Ru N63 89.28(16) . . ?
N21 C1 C20 124.5(4) . . ?
N21 C1 C2 110.1(4) . . ?
C20 C1 C2 125.3(4) . . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 106.1(4) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
N21 C4 C5 126.0(4) . . ?
N21 C4 C3 110.1(4) . . ?
C5 C4 C3 123.9(5) . . ?
C4 C5 C6 123.8(5) . . ?
C4 C5 C25 117.2(4) . . ?
C6 C5 C25 119.0(4) . . ?
N22 C6 C5 125.8(4) . . ?
N22 C6 C7 111.1(4) . . ?
C5 C6 C7 123.0(5) . . ?
C8 C7 C6 105.3(4) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 H7 127.3 . . ?
C7 C8 C9 108.4(4) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
C10 C9 N22 126.0(4) . . ?
C10 C9 C8 125.8(4) . . ?
N22 C9 C8 108.3(4) . . ?
C9 C10 C11 126.3(4) . . ?
C9 C10 C34 116.3(4) . . ?
C11 C10 C34 117.4(4) . . ?
N23 C11 C10 125.6(4) . . ?
N23 C11 C12 108.7(4) . . ?
C10 C11 C12 125.7(4) . . ?
C13 C12 C11 108.1(4) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C12 C13 C14 106.6(4) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N23 C14 C15 126.2(4) . . ?
N23 C14 C13 109.1(4) . . ?
C15 C14 C13 124.6(4) . . ?
C14 C15 C16 125.2(5) . . ?
C14 C15 C43 117.7(4) . . ?
C16 C15 C43 117.1(4) . . ?
N24 C16 C15 125.3(4) . . ?
N24 C16 C17 108.8(4) . . ?
C15 C16 C17 126.0(5) . . ?
C18 C17 C16 108.6(5) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
C17 C18 C19 107.4(4) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
C20 C19 N24 127.2(4) . . ?
C20 C19 C18 125.5(4) . . ?
N24 C19 C18 107.3(4) . . ?
C19 C20 C1 126.0(4) . . ?
C19 C20 C52 117.5(4) . . ?
C1 C20 C52 116.5(4) . . ?
C4 N21 C1 106.2(4) . . ?
C4 N21 Ru 127.1(3) . . ?
C1 N21 Ru 126.6(3) . . ?
C6 N22 C9 106.9(4) . . ?
C6 N22 Ru 127.5(3) . . ?
C9 N22 Ru 125.6(3) . . ?
C14 N23 C11 107.5(4) . . ?
C14 N23 Ru 126.3(3) . . ?
C11 N23 Ru 126.2(3) . . ?
C16 N24 C19 107.8(4) . . ?
C16 N24 Ru 127.3(3) . . ?
C19 N24 Ru 124.9(3) . . ?
C30 C25 C26 116.8(5) . . ?
C30 C25 C5 121.9(5) . . ?
C26 C25 C5 121.2(5) . . ?
C25 C26 C27 122.8(6) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 117.9(7) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 C31 118.6(7) . . ?
C29 C28 C31 120.4(6) . . ?
C28 C29 C30 120.5(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.8(6) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
O32 C31 O33 123.9(7) . . ?
O32 C31 C28 121.5(7) . . ?
O33 C31 C28 114.6(8) . . ?
C31 O33 H33 120.4 . . ?
C35 C34 C39 117.5(5) . . ?
C35 C34 C10 121.0(5) . . ?
C39 C34 C10 121.5(5) . . ?
C34 C35 C36 120.1(6) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 122.4(6) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C38 C37 C36 118.2(5) . . ?
C38 C37 C40 117.6(5) . . ?
C36 C37 C40 124.1(6) . . ?
C37 C38 C39 121.8(6) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 119.9(6) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O42 C40 O41 123.6(5) . . ?
O42 C40 C37 122.0(5) . . ?
O41 C40 C37 114.4(5) . . ?
C40 O41 H41 109.5 . . ?
C48 C43 C44 117.4(5) . . ?
C48 C43 C15 121.0(5) . . ?
C44 C43 C15 121.6(5) . . ?
C43 C44 C45 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 C49 119.7(5) . . ?
C45 C46 C49 120.9(5) . . ?
C46 C47 C48 120.8(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 120.8(5) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
O51 C49 O50 122.5(5) . . ?
O51 C49 C46 121.9(5) . . ?
O50 C49 C46 115.5(5) . . ?
C49 O50 H50 109.5 . . ?
C53 C52 C57 119.6(5) . . ?
C53 C52 C20 120.2(5) . . ?
C57 C52 C20 120.2(5) . . ?
C52 C53 C54 120.9(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 119.5(5) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 C58 120.7(5) . . ?
C56 C55 C58 119.1(5) . . ?
C57 C56 C55 120.0(5) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 119.9(6) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
O59 C58 O60 123.3(5) . . ?
O59 C58 C55 123.3(5) . . ?
O60 C58 C55 113.4(5) . . ?
C58 O60 H60 109.5 . . ?
O62 C61 Ru 176.9(5) . . ?
C68 N63 C64 118.6(5) . . ?
C68 N63 Ru 120.7(4) . . ?
C64 N63 Ru 120.7(4) . . ?
N63 C64 C65 124.1(6) . . ?
N63 C64 H64 118.0 . . ?
C65 C64 H64 118.0 . . ?
C64 C65 C66 117.9(6) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C65 C66 C67 118.4(7) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C68 C67 C66 118.3(7) . . ?
C68 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
N63 C68 C67 122.7(6) . . ?
N63 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C101 N100 C105 117.8(8) . . ?
N100 C101 C102 125.9(10) . . ?
N100 C101 H101 117.1 . . ?
C102 C101 H101 117.1 . . ?
C103 C102 C101 121.0(11) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C104 119.9(10) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 116.1(10) . . ?
C103 C104 H104 122.0 . . ?
C105 C104 H104 122.0 . . ?
N100 C105 C104 119.2(10) . . ?
N100 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C111 N106 C107 115.9(6) . . ?
N106 C107 C108 122.4(7) . . ?
N106 C107 H107 118.8 . . ?
C108 C107 H107 118.8 . . ?
C109 C108 C107 119.2(7) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C108 C109 C110 120.0(7) . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 117.1(7) . . ?
C111 C110 H110 121.4 . . ?
C109 C110 H110 121.4 . . ?
N106 C111 C110 125.4(6) . . ?
N106 C111 H111 117.3 . . ?
C110 C111 H111 117.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C61 1.857(6) . ?
Ru N21 2.041(4) . ?
Ru N24 2.047(4) . ?
Ru N22 2.055(4) . ?
Ru N23 2.060(4) . ?
Ru N63 2.185(5) . ?
C1 N21 1.381(6) . ?
C1 C20 1.418(7) . ?
C1 C2 1.427(7) . ?
C2 C3 1.358(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.458(6) . ?
C3 H3 0.9500 . ?
C4 N21 1.360(6) . ?
C4 C5 1.422(7) . ?
C5 C6 1.425(7) . ?
C5 C25 1.465(7) . ?
C6 N22 1.343(6) . ?
C6 C7 1.445(7) . ?
C7 C8 1.361(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(7) . ?
C9 N22 1.391(6) . ?
C10 C11 1.401(7) . ?
C10 C34 1.499(6) . ?
C11 N23 1.376(6) . ?
C11 C12 1.429(7) . ?
C12 C13 1.354(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.444(6) . ?
C13 H13 0.9500 . ?
C14 N23 1.365(6) . ?
C14 C15 1.403(6) . ?
C15 C16 1.404(6) . ?
C15 C43 1.485(7) . ?
C16 N24 1.370(6) . ?
C16 C17 1.441(6) . ?
C17 C18 1.324(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.477(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(7) . ?
C19 N24 1.385(6) . ?
C20 C52 1.518(7) . ?
C25 C30 1.387(7) . ?
C25 C26 1.392(8) . ?
C26 C27 1.407(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(9) . ?
C28 C31 1.488(9) . ?
C29 C30 1.389(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O32 1.231(9) . ?
C31 O33 1.281(9) . ?
O33 H33 0.9300 . ?
C34 C35 1.372(8) . ?
C34 C39 1.383(8) . ?
C35 C36 1.372(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.350(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.328(9) . ?
C37 C40 1.498(7) . ?
C38 C39 1.396(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O42 1.207(6) . ?
C40 O41 1.292(7) . ?
O41 H41 0.8400 . ?
C43 C48 1.395(7) . ?
C43 C44 1.399(7) . ?
C44 C45 1.400(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(8) . ?
C46 C49 1.481(7) . ?
C47 C48 1.403(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O51 1.229(6) . ?
C49 O50 1.302(7) . ?
O50 H50 0.8400 . ?
C52 C53 1.380(8) . ?
C52 C57 1.388(8) . ?
C53 C54 1.391(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(8) . ?
C55 C58 1.482(7) . ?
C56 C57 1.382(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O59 1.227(7) . ?
C58 O60 1.307(7) . ?
O60 H60 0.8400 . ?
C61 O62 1.128(6) . ?
N63 C68 1.330(7) . ?
N63 C64 1.330(7) . ?
C64 C65 1.372(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.399(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.413(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
N100 C101 1.270(10) . ?
N100 C105 1.343(14) . ?
C101 C102 1.304(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.279(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.442(15) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
N106 C111 1.331(8) . ?
N106 C107 1.351(8) . ?
C107 C108 1.392(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.340(10) . ?
C108 H108 0.9500 . ?
C109 C110 1.388(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.361(9) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O33 H33 N100 0.93 1.73 2.640(8) 166.8 .
O50 H50 N106 0.84 1.80 2.625(6) 167.6 .
O41 H41 O59 0.84 1.82 2.635(5) 164.4 1_656
O60 H60 O42 0.84 1.75 2.590(5) 173.6 1_454
