#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311642.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_4311642
loop_
_publ_author_name
'Mi Hee Lim'
'Stephen J. Lippard'
_publ_section_title
;
 Fluorescence-Based Nitric Oxide Detection by Ruthenium Porphyrin
 Fluorophore Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6366
_journal_page_last               6370
_journal_paper_doi               10.1021/ic035418n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C62 H48 N7 O3.5 Ru S'
_chemical_formula_weight         1080.20
_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                90.00
_cell_angle_beta                 107.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.773(3)
_cell_length_b                   20.264(4)
_cell_length_c                   20.711(4)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.95
_cell_volume                     5104(2)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37390
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.570
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0514
_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)+(0.0627P)²+6.5386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                7564
_reflns_number_total             9023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035418nsi20040901_032945.cif
_cod_data_source_block           1
_cod_original_cell_volume        5104.3(18)
_cod_original_formula_sum        'C62 H48 N7 O3.50 Ru S'
_cod_database_code               4311642
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 0.56177(2) 0.852011(14) 0.231705(13) 0.02282(10) Uani 1 1 d . . .
S1 S 0.69217(9) 1.11817(6) 0.18039(6) 0.0430(3) Uani 1 1 d . . .
O1 O 0.5275(3) 0.70673(15) 0.22301(16) 0.0536(8) Uani 1 1 d . . .
O2 O 0.7160(3) 1.08618(17) 0.12530(15) 0.0546(8) Uani 1 1 d . . .
O3 O 0.6196(3) 1.17228(16) 0.17000(17) 0.0572(9) Uani 1 1 d . . .
N1 N 0.6514(2) 0.84620(14) 0.33254(14) 0.0261(6) Uani 1 1 d . . .
N2 N 0.4206(2) 0.86568(14) 0.25737(14) 0.0248(6) Uani 1 1 d . . .
N3 N 0.4751(2) 0.86644(14) 0.13195(14) 0.0249(6) Uani 1 1 d . . .
N4 N 0.7047(2) 0.84508(14) 0.20614(15) 0.0251(6) Uani 1 1 d . . .
N5 N 0.5854(2) 0.95794(15) 0.23791(15) 0.0290(7) Uani 1 1 d . . .
N6 N 0.6349(3) 1.05751(16) 0.21558(17) 0.0371(8) Uani 1 1 d . . .
N7 N 1.2075(3) 1.1130(2) 0.3629(2) 0.0531(10) Uani 1 1 d . . .
C1 C 0.7625(3) 0.83502(17) 0.35837(18) 0.0277(8) Uani 1 1 d . . .
C2 C 0.7927(3) 0.8336(2) 0.43132(19) 0.0339(9) Uani 1 1 d . . .
H2 H 0.8642 0.8265 0.4618 0.041 Uiso 1 1 calc R . .
C3 C 0.7002(3) 0.84416(19) 0.44803(19) 0.0341(9) Uani 1 1 d . . .
H3 H 0.6950 0.8469 0.4927 0.041 Uiso 1 1 calc R . .
C4 C 0.6106(3) 0.85062(18) 0.38622(18) 0.0279(8) Uani 1 1 d . . .
C5 C 0.4995(3) 0.85819(18) 0.38200(18) 0.0289(8) Uani 1 1 d . . .
C6 C 0.4122(3) 0.86410(17) 0.32173(18) 0.0274(8) Uani 1 1 d . . .
C7 C 0.2969(3) 0.86844(19) 0.31750(19) 0.0320(8) Uani 1 1 d . . .
H7 H 0.2676 0.8675 0.3545 0.038 Uiso 1 1 calc R . .
C8 C 0.2391(3) 0.87405(19) 0.25112(19) 0.0320(8) Uani 1 1 d . . .
H8 H 0.1615 0.8781 0.2330 0.038 Uiso 1 1 calc R . .
C9 C 0.3161(3) 0.87273(18) 0.21288(18) 0.0283(8) Uani 1 1 d . . .
C10 C 0.2881(3) 0.87747(18) 0.14244(18) 0.0290(8) Uani 1 1 d . . .
C11 C 0.3625(3) 0.87446(18) 0.10529(18) 0.0286(8) Uani 1 1 d . . .
C12 C 0.3351(3) 0.8830(2) 0.03298(18) 0.0330(8) Uani 1 1 d . . .
H12 H 0.2635 0.8894 0.0022 0.040 Uiso 1 1 calc R . .
C13 C 0.4291(3) 0.88036(19) 0.01719(18) 0.0314(8) Uani 1 1 d . . .
H13 H 0.4362 0.8844 -0.0270 0.038 Uiso 1 1 calc R . .
C14 C 0.5175(3) 0.87026(17) 0.07886(18) 0.0270(8) Uani 1 1 d . . .
C15 C 0.6291(3) 0.86512(17) 0.08305(18) 0.0271(8) Uani 1 1 d . . .
C16 C 0.7149(3) 0.85189(17) 0.14225(18) 0.0270(7) Uani 1 1 d . . .
C17 C 0.8290(3) 0.84440(18) 0.14697(19) 0.0309(8) Uani 1 1 d . . .
H17 H 0.8592 0.8476 0.1105 0.037 Uiso 1 1 calc R . .
C18 C 0.8853(3) 0.83200(18) 0.21223(19) 0.0307(8) Uani 1 1 d . . .
H18 H 0.9621 0.8241 0.2301 0.037 Uiso 1 1 calc R . .
C19 C 0.8072(3) 0.83289(17) 0.24997(18) 0.0269(8) Uani 1 1 d . . .
C20 C 0.8346(3) 0.82600(19) 0.32020(18) 0.0304(8) Uani 1 1 d . . .
C21 C 0.4700(3) 0.85872(19) 0.44644(18) 0.0295(8) Uani 1 1 d . . .
C22 C 0.4717(3) 0.8019(2) 0.4831(2) 0.0385(9) Uani 1 1 d . . .
H22 H 0.4938 0.7615 0.4678 0.046 Uiso 1 1 calc R . .
C23 C 0.4416(3) 0.8027(2) 0.5418(2) 0.0423(10) Uani 1 1 d . . .
H23 H 0.4425 0.7630 0.5664 0.051 Uiso 1 1 calc R . .
C24 C 0.4104(3) 0.8607(2) 0.5643(2) 0.0428(10) Uani 1 1 d . . .
H24 H 0.3902 0.8613 0.6048 0.051 Uiso 1 1 calc R . .
C25 C 0.4083(3) 0.9180(2) 0.5289(2) 0.0409(10) Uani 1 1 d . . .
H25 H 0.3861 0.9581 0.5445 0.049 Uiso 1 1 calc R . .
C26 C 0.4387(3) 0.9170(2) 0.47016(19) 0.0358(9) Uani 1 1 d . . .
H26 H 0.4381 0.9569 0.4459 0.043 Uiso 1 1 calc R . .
C27 C 0.1699(3) 0.8894(2) 0.10347(18) 0.0325(9) Uani 1 1 d . . .
C28 C 0.1107(3) 0.8446(2) 0.0560(2) 0.0424(10) Uani 1 1 d . . .
H28 H 0.1443 0.8045 0.0489 0.051 Uiso 1 1 calc R . .
C29 C 0.0021(4) 0.8576(3) 0.0185(2) 0.0531(13) Uani 1 1 d . . .
H29 H -0.0378 0.8266 -0.0142 0.064 Uiso 1 1 calc R . .
C30 C -0.0469(4) 0.9146(3) 0.0286(2) 0.0543(13) Uani 1 1 d . . .
H30 H -0.1210 0.9232 0.0028 0.065 Uiso 1 1 calc R . .
C31 C 0.0096(4) 0.9593(3) 0.0755(2) 0.0538(13) Uani 1 1 d . . .
H31 H -0.0253 0.9989 0.0826 0.065 Uiso 1 1 calc R . .
C32 C 0.1185(3) 0.9471(2) 0.1131(2) 0.0421(10) Uani 1 1 d . . .
H32 H 0.1577 0.9785 0.1456 0.050 Uiso 1 1 calc R . .
C33 C 0.6538(3) 0.87549(19) 0.01778(19) 0.0310(8) Uani 1 1 d . . .
C34 C 0.6864(3) 0.8234(2) -0.01528(19) 0.0339(9) Uani 1 1 d . . .
H34 H 0.7005 0.7813 0.0058 0.041 Uiso 1 1 calc R . .
C35 C 0.6983(4) 0.8326(2) -0.0788(2) 0.0428(10) Uani 1 1 d . . .
H35 H 0.7203 0.7966 -0.1011 0.051 Uiso 1 1 calc R . .
C36 C 0.6785(3) 0.8930(2) -0.1100(2) 0.0430(10) Uani 1 1 d . . .
H36 H 0.6854 0.8987 -0.1541 0.052 Uiso 1 1 calc R . .
C37 C 0.6489(3) 0.9449(2) -0.0774(2) 0.0400(9) Uani 1 1 d . . .
H37 H 0.6364 0.9871 -0.0985 0.048 Uiso 1 1 calc R . .
C38 C 0.6371(3) 0.9364(2) -0.01339(19) 0.0355(9) Uani 1 1 d . . .
H38 H 0.6173 0.9730 0.0091 0.043 Uiso 1 1 calc R . .
C39 C 0.9504(3) 0.8049(2) 0.35714(19) 0.0364(9) Uani 1 1 d . . .
C40 C 0.9830(4) 0.7412(2) 0.3500(2) 0.0465(11) Uani 1 1 d . . .
H40 H 0.9320 0.7115 0.3214 0.056 Uiso 1 1 calc R . .
C41 C 1.0884(4) 0.7197(3) 0.3835(2) 0.0607(14) Uani 1 1 d . . .
H41 H 1.1091 0.6756 0.3778 0.073 Uiso 1 1 calc R . .
C42 C 1.1620(4) 0.7615(3) 0.4244(3) 0.0662(16) Uani 1 1 d . . .
H42 H 1.2343 0.7466 0.4474 0.079 Uiso 1 1 calc R . .
C43 C 1.1331(4) 0.8241(3) 0.4327(2) 0.0632(15) Uani 1 1 d . . .
H43 H 1.1854 0.8529 0.4617 0.076 Uiso 1 1 calc R . .
C44 C 1.0263(4) 0.8475(3) 0.3990(2) 0.0513(11) Uani 1 1 d . . .
H44 H 1.0067 0.8917 0.4049 0.062 Uiso 1 1 calc R . .
C45 C 0.5408(3) 0.76239(19) 0.22594(18) 0.0301(8) Uani 1 1 d . . .
C46 C 0.6369(3) 0.99180(19) 0.2030(2) 0.0367(9) Uani 1 1 d . . .
H46 H 0.6713 0.9728 0.1727 0.044 Uiso 1 1 calc R . .
C47 C 0.5469(3) 1.0041(2) 0.2730(2) 0.0405(10) Uani 1 1 d . . .
H47 H 0.5046 0.9942 0.3024 0.049 Uiso 1 1 calc R . .
C48 C 0.5766(4) 1.0649(2) 0.2606(2) 0.0415(10) Uani 1 1 d . . .
H48 H 0.5605 1.1051 0.2793 0.050 Uiso 1 1 calc R . .
C49 C 0.8149(3) 1.1389(2) 0.2445(2) 0.0404(10) Uani 1 1 d . . .
C50 C 0.8146(4) 1.1971(2) 0.2759(2) 0.0489(11) Uani 1 1 d . . .
H50 H 0.7497 1.2232 0.2650 0.059 Uiso 1 1 calc R . .
C51 C 0.9109(4) 1.2190(2) 0.3250(3) 0.0509(12) Uani 1 1 d . . .
H51 H 0.9104 1.2595 0.3480 0.061 Uiso 1 1 calc R . .
C52 C 1.0045(4) 1.1826(2) 0.3397(2) 0.0473(11) Uani 1 1 d . . .
H52 H 1.0685 1.1979 0.3734 0.057 Uiso 1 1 calc R . .
C53 C 1.1086(4) 1.0845(2) 0.3199(2) 0.0477(11) Uani 1 1 d . . .
C54 C 1.1045(4) 1.0227(2) 0.2941(3) 0.0586(13) Uani 1 1 d . . .
H54 H 1.1689 0.9961 0.3058 0.070 Uiso 1 1 calc R . .
C55 C 1.0063(4) 0.9976(2) 0.2504(3) 0.0611(14) Uani 1 1 d . . .
H55 H 1.0051 0.9538 0.2340 0.073 Uiso 1 1 calc R . .
C56 C 0.9128(4) 1.0338(2) 0.2307(2) 0.0483(11) Uani 1 1 d . . .
H56 H 0.8490 1.0165 0.1984 0.058 Uiso 1 1 calc R . .
C57 C 1.0086(3) 1.1226(2) 0.3058(2) 0.0415(10) Uani 1 1 d . . .
C58 C 0.9104(3) 1.0974(2) 0.2583(2) 0.0392(9) Uani 1 1 d . . .
C59 C 1.2500(4) 1.1667(3) 0.3320(3) 0.0642(14) Uani 1 1 d . . .
H59A H 1.2781 1.1493 0.2963 0.096 Uiso 1 1 calc R . .
H59B H 1.3096 1.1889 0.3665 0.096 Uiso 1 1 calc R . .
H59C H 1.1909 1.1984 0.3121 0.096 Uiso 1 1 calc R . .
C60 C 1.2955(4) 1.0660(3) 0.3929(3) 0.0729(16) Uani 1 1 d . . .
H60A H 1.2671 1.0304 0.4148 0.109 Uiso 1 1 calc R . .
H60B H 1.3556 1.0886 0.4267 0.109 Uiso 1 1 calc R . .
H60C H 1.3228 1.0476 0.3574 0.109 Uiso 1 1 calc R . .
O4 O 1.0000 0.0000 0.5000 0.094(2) Uani 1 2 d SDU . .
C61 C 0.8884(9) 0.0072(7) 0.4776(7) 0.081(4) Uani 0.493(11) 1 d PDU A 1
H61A H 0.8678 0.0422 0.5049 0.097 Uiso 0.493(11) 1 calc PR A 1
H61B H 0.8545 -0.0345 0.4863 0.097 Uiso 0.493(11) 1 calc PR A 1
C62 C 0.844(3) 0.023(2) 0.4093(13) 0.121(9) Uani 0.493(11) 1 d PDU A 1
H62A H 0.7636 0.0278 0.3983 0.182 Uiso 0.493(11) 1 calc PR A 1
H62B H 0.8604 -0.0118 0.3814 0.182 Uiso 0.493(11) 1 calc PR A 1
H62C H 0.8750 0.0650 0.4001 0.182 Uiso 0.493(11) 1 calc PR A 1
C61A C 0.9582(11) 0.0312(7) 0.4367(6) 0.083(4) Uani 0.507(11) 1 d PDU A 2
H61C H 0.9963 0.0741 0.4398 0.100 Uiso 0.507(11) 1 calc PR A 2
H61D H 0.9807 0.0042 0.4033 0.100 Uiso 0.507(11) 1 calc PR A 2
C62A C 0.8476(19) 0.043(2) 0.4096(11) 0.135(12) Uani 0.507(11) 1 d PDU A 2
H62D H 0.8335 0.0647 0.3654 0.203 Uiso 0.507(11) 1 calc PR A 2
H62E H 0.8231 0.0720 0.4401 0.203 Uiso 0.507(11) 1 calc PR A 2
H62F H 0.8072 0.0014 0.4039 0.203 Uiso 0.507(11) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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
C45 Ru1 N3 93.02(14) . . y
C45 Ru1 N2 91.61(14) . . y
N3 Ru1 N2 89.70(11) . . y
C45 Ru1 N4 92.25(14) . . y
N3 Ru1 N4 89.94(12) . . y
N2 Ru1 N4 176.14(11) . . y
C45 Ru1 N1 91.97(14) . . y
N3 Ru1 N1 175.01(11) . . y
N2 Ru1 N1 90.32(11) . . y
N4 Ru1 N1 89.70(12) . . y
C45 Ru1 N5 179.58(15) . . y
N3 Ru1 N5 86.61(11) . . y
N2 Ru1 N5 88.20(11) . . y
N4 Ru1 N5 87.94(11) . . y
N1 Ru1 N5 88.41(11) . . y
O3 S1 O2 121.6(2) . . ?
O3 S1 N6 106.16(19) . . ?
O2 S1 N6 103.84(18) . . ?
O3 S1 C49 108.7(2) . . ?
O2 S1 C49 110.7(2) . . ?
N6 S1 C49 104.32(18) . . ?
C4 N1 C1 107.4(3) . . ?
C4 N1 Ru1 126.1(2) . . ?
C1 N1 Ru1 126.4(2) . . ?
C6 N2 C9 107.8(3) . . ?
C6 N2 Ru1 125.9(2) . . ?
C9 N2 Ru1 126.2(2) . . ?
C14 N3 C11 106.9(3) . . ?
C14 N3 Ru1 126.5(2) . . ?
C11 N3 Ru1 126.6(2) . . ?
C19 N4 C16 107.6(3) . . ?
C19 N4 Ru1 125.9(2) . . ?
C16 N4 Ru1 126.4(2) . . ?
C46 N5 C47 105.0(3) . . ?
C46 N5 Ru1 124.8(3) . . ?
C47 N5 Ru1 130.1(3) . . ?
C46 N6 C48 106.5(3) . . ?
C46 N6 S1 126.1(3) . . ?
C48 N6 S1 127.3(3) . . ?
C53 N7 C59 114.1(4) . . ?
C53 N7 C60 115.0(4) . . ?
C59 N7 C60 109.6(4) . . ?
N1 C1 C20 125.6(3) . . ?
N1 C1 C2 109.0(3) . . ?
C20 C1 C2 125.4(3) . . ?
C3 C2 C1 107.0(3) . . ?
C2 C3 C4 107.9(3) . . ?
N1 C4 C5 125.9(3) . . ?
N1 C4 C3 108.7(3) . . ?
C5 C4 C3 125.4(3) . . ?
C6 C5 C4 125.4(3) . . ?
C6 C5 C21 116.5(3) . . ?
C4 C5 C21 118.1(3) . . ?
N2 C6 C5 126.2(3) . . ?
N2 C6 C7 108.7(3) . . ?
C5 C6 C7 125.2(3) . . ?
C8 C7 C6 107.2(3) . . ?
C7 C8 C9 107.7(3) . . ?
N2 C9 C10 126.3(3) . . ?
N2 C9 C8 108.6(3) . . ?
C10 C9 C8 125.0(3) . . ?
C11 C10 C9 125.0(3) . . ?
C11 C10 C27 117.0(3) . . ?
C9 C10 C27 117.9(3) . . ?
N3 C11 C10 125.8(3) . . ?
N3 C11 C12 108.8(3) . . ?
C10 C11 C12 125.3(3) . . ?
C13 C12 C11 107.3(3) . . ?
C12 C13 C14 107.9(3) . . ?
N3 C14 C15 126.1(3) . . ?
N3 C14 C13 109.1(3) . . ?
C15 C14 C13 124.8(3) . . ?
C16 C15 C14 125.2(3) . . ?
C16 C15 C33 119.7(3) . . ?
C14 C15 C33 115.1(3) . . ?
N4 C16 C15 125.7(3) . . ?
N4 C16 C17 108.4(3) . . ?
C15 C16 C17 125.9(3) . . ?
C18 C17 C16 107.9(3) . . ?
C17 C18 C19 107.2(3) . . ?
N4 C19 C20 126.4(3) . . ?
N4 C19 C18 108.8(3) . . ?
C20 C19 C18 124.6(3) . . ?
C19 C20 C1 125.3(3) . . ?
C19 C20 C39 116.9(3) . . ?
C1 C20 C39 117.7(3) . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 C5 121.5(3) . . ?
C26 C21 C5 120.1(3) . . ?
C21 C22 C23 120.9(4) . . ?
C24 C23 C22 119.8(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 119.7(4) . . ?
C25 C26 C21 120.8(4) . . ?
C28 C27 C32 118.5(4) . . ?
C28 C27 C10 121.3(4) . . ?
C32 C27 C10 120.2(4) . . ?
C27 C28 C29 120.5(5) . . ?
C30 C29 C28 120.2(5) . . ?
C29 C30 C31 120.4(4) . . ?
C30 C31 C32 120.0(5) . . ?
C27 C32 C31 120.4(4) . . ?
C38 C33 C34 118.4(4) . . ?
C38 C33 C15 120.3(3) . . ?
C34 C33 C15 121.1(3) . . ?
C35 C34 C33 120.3(4) . . ?
C36 C35 C34 120.7(4) . . ?
C37 C36 C35 119.6(4) . . ?
C36 C37 C38 120.2(4) . . ?
C33 C38 C37 120.8(4) . . ?
C40 C39 C44 118.3(4) . . ?
C40 C39 C20 119.6(4) . . ?
C44 C39 C20 122.1(4) . . ?
C39 C40 C41 121.3(5) . . ?
C42 C41 C40 120.1(5) . . ?
C43 C42 C41 120.3(5) . . ?
C42 C43 C44 120.9(5) . . ?
C39 C44 C43 119.1(5) . . ?
O1 C45 Ru1 179.3(3) . . ?
N5 C46 N6 111.5(3) . . ?
C48 C47 N5 111.1(4) . . ?
C47 C48 N6 105.9(4) . . ?
C50 C49 C58 122.9(4) . . ?
C50 C49 S1 116.0(3) . . ?
C58 C49 S1 121.0(3) . . ?
C49 C50 C51 119.6(4) . . ?
C52 C51 C50 120.5(4) . . ?
C51 C52 C57 121.3(4) . . ?
C54 C53 N7 122.6(4) . . ?
C54 C53 C57 119.2(4) . . ?
N7 C53 C57 118.1(4) . . ?
C53 C54 C55 120.6(4) . . ?
C56 C55 C54 122.2(5) . . ?
C55 C56 C58 119.9(4) . . ?
C52 C57 C58 119.4(4) . . ?
C52 C57 C53 121.6(4) . . ?
C58 C57 C53 118.9(4) . . ?
C56 C58 C57 118.7(4) . . ?
C56 C58 C49 125.1(4) . . ?
C57 C58 C49 116.1(4) . . ?
C61 O4 C61 180.000(2) . 3_756 ?
C61 O4 C61A 115.1(8) . 3_756 ?
C61 O4 C61A 64.9(8) 3_756 3_756 ?
C61 O4 C61A 64.9(8) . . ?
C61 O4 C61A 115.1(8) 3_756 . ?
C61A O4 C61A 180.0(6) 3_756 . ?
O4 C61 C62 115.6(18) . . ?
C62A C61A O4 120.8(15) . . ?
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 C45 1.834(4) . y
Ru1 N3 2.045(3) . y
Ru1 N2 2.049(3) . y
Ru1 N4 2.055(3) . y
Ru1 N1 2.056(3) . y
Ru1 N5 2.166(3) . y
S1 O3 1.410(3) . y
S1 O2 1.424(3) . y
S1 N6 1.704(3) . y
S1 C49 1.768(4) . ?
O1 C45 1.139(5) . y
N1 C4 1.367(4) . ?
N1 C1 1.374(4) . ?
N2 C6 1.370(4) . ?
N2 C9 1.378(4) . ?
N3 C14 1.368(4) . ?
N3 C11 1.383(4) . ?
N4 C19 1.368(4) . ?
N4 C16 1.376(4) . ?
N5 C46 1.310(5) . ?
N5 C47 1.364(5) . ?
N6 C46 1.359(5) . ?
N6 C48 1.369(5) . ?
N7 C53 1.426(6) . ?
N7 C59 1.450(6) . ?
N7 C60 1.458(6) . ?
C1 C20 1.396(5) . ?
C1 C2 1.441(5) . ?
C2 C3 1.345(5) . ?
C3 C4 1.439(5) . ?
C4 C5 1.403(5) . ?
C5 C6 1.402(5) . ?
C5 C21 1.493(5) . ?
C6 C7 1.450(5) . ?
C7 C8 1.352(5) . ?
C8 C9 1.440(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.395(5) . ?
C10 C27 1.498(5) . ?
C11 C12 1.441(5) . ?
C12 C13 1.339(5) . ?
C13 C14 1.437(5) . ?
C14 C15 1.406(5) . ?
C15 C16 1.398(5) . ?
C15 C33 1.494(5) . ?
C16 C17 1.438(5) . ?
C17 C18 1.347(5) . ?
C18 C19 1.444(5) . ?
C19 C20 1.395(5) . ?
C20 C39 1.505(5) . ?
C21 C22 1.376(5) . ?
C21 C26 1.385(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.369(6) . ?
C24 C25 1.368(6) . ?
C25 C26 1.385(5) . ?
C27 C28 1.381(6) . ?
C27 C32 1.385(6) . ?
C28 C29 1.393(6) . ?
C29 C30 1.359(7) . ?
C30 C31 1.364(7) . ?
C31 C32 1.393(6) . ?
C33 C38 1.379(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.382(6) . ?
C35 C36 1.372(6) . ?
C36 C37 1.365(6) . ?
C37 C38 1.389(5) . ?
C39 C40 1.377(6) . ?
C39 C44 1.387(6) . ?
C40 C41 1.383(6) . ?
C41 C42 1.354(8) . ?
C42 C43 1.346(8) . ?
C43 C44 1.411(7) . ?
C47 C48 1.338(6) . ?
C49 C50 1.347(6) . ?
C49 C58 1.436(6) . ?
C50 C51 1.407(6) . ?
C51 C52 1.357(6) . ?
C52 C57 1.413(6) . ?
C53 C54 1.358(6) . ?
C53 C57 1.444(6) . ?
C54 C55 1.399(7) . ?
C55 C56 1.353(6) . ?
C56 C58 1.414(6) . ?
C57 C58 1.431(6) . ?
O4 C61 1.366(11) . ?
O4 C61 1.366(11) 3_756 ?
O4 C61A 1.405(11) 3_756 ?
O4 C61A 1.405(11) . ?
C61 C62 1.39(2) . ?
C61A C62A 1.37(2) . ?
