#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:51:45 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717258.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_7717258
loop_
_publ_author_name
'Mishra, Ramranjan'
'Chatterjee, Pritha'
'Butcher, Ray J.'
'Patra, Ashis K.'
_publ_section_title
;
 A serendipitous crossed aldol reaction in the ligand periphery of a
 Ru(II) polypyridyl complex in silica bed: prospects for delivering
 anticancer agents for photoactivated chemotherapy.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18484
_journal_page_last               18493
_journal_paper_doi               10.1039/d4dt02337d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'2(C49 H38 N8 O2 Ru), 6(N O3), 2(H3 O), H2 O, 4(C2 H3 N)'
_chemical_formula_sum            'C106 H96 N26 O25 Ru2'
_chemical_formula_weight         2336.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.404(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.809(3)
_cell_length_b                   20.790(6)
_cell_length_c                   21.430(6)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.53
_cell_volume                     5138(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105756
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         2.330
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12796
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+20.8555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9920
_reflns_number_total             12796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02337d2.cif
_cod_data_source_block           '[1-Ac]'
_cod_depositor_comments          'Adding full bibliography for 7717258.cif.'
_cod_database_code               7717258
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB = O1W-H1WC
 0.82 with sigma of 0.02
 H1WA-H1WB = H1WA-H1WC = H1WB-H1WC
 1.339 with sigma of 0.02
 O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.02
 H2WA-H2WB
 1.297 with sigma of 0.02
3. Rigid bond restraints
 O1A, O1B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N12, C50, C51, N12A, C50A, C51A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N13, C52, C53, N13A, C52A, C53A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O1A \\sim O1B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
N12 \\sim C50 \\sim C51 \\sim N12A \\sim C50A \\sim C51A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
N13 \\sim C52 \\sim C53 \\sim N13A \\sim C52A \\sim C53A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Same fragment restrains
{N12, C50, C51} sigma for 1-2: 0.005, 1-3: 0.04
as
{N12A, C50A, C51A}
{N12, C50, C51} sigma for 1-2: 0.005, 1-3: 0.04
as
{N13, C52, C53}
{N12, C50, C51} sigma for 1-2: 0.005, 1-3: 0.04
as
{N13A, C52A, C53A}
6. Others
 Sof(O1B)=Sof(H1B)=Sof(H44A)=1-FVAR(1)
 Sof(O1A)=Sof(H1A)=Sof(H44)=FVAR(1)
 Sof(N12A)=Sof(C50A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2)
 Sof(N12)=Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(2)
 Sof(N13A)=Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(N13)=Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(3)
 Fixed Sof: O2W(0.5) H2WA(0.5) H2WB(0.5)
7.a Ternary CH refined with riding coordinates:
 C44(H44), C44(H44A)
7.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C48(H48), C49(H49)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C51A(H51D,H51E,
 H51F), C53(H53A,H53B,H53C), C53A(H53D,H53E,H53F)
7.e Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37421(3) 0.25387(2) 0.30383(2) 0.01566(8) Uani 1 1 d . . . . .
O2 O 0.0577(4) 0.5721(2) 0.0317(2) 0.0630(12) Uani 1 1 d . . . . .
O1A O -0.1020(6) 0.4458(3) 0.1515(4) 0.043(2) Uani 0.516(8) 1 d . U P A 1
H1A H -0.113760 0.429698 0.185497 0.065 Uiso 0.516(8) 1 calc GR . P A 1
O1B O -0.0635(6) 0.4921(3) 0.1910(3) 0.0339(18) Uani 0.484(8) 1 d . U P A 2
H1B H -0.091435 0.464719 0.212261 0.051 Uiso 0.484(8) 1 calc GR . P A 2
O3 O 0.3058(4) 0.46471(18) 0.52491(17) 0.0582(12) Uani 1 1 d . . . . .
O4 O 0.3876(4) 0.3766(3) 0.5093(2) 0.0749(16) Uani 1 1 d . . . . .
O5 O 0.2440(3) 0.41248(17) 0.43832(15) 0.0416(9) Uani 1 1 d . . . . .
O6 O -0.0561(5) 0.6425(2) 0.4724(2) 0.0679(13) Uani 1 1 d . . . . .
O7 O -0.0511(4) 0.7175(2) 0.4058(2) 0.0558(11) Uani 1 1 d . . . . .
O8 O 0.0676(4) 0.6371(3) 0.4114(3) 0.0729(14) Uani 1 1 d . . . . .
O9 O -0.1241(3) 0.3786(2) 0.2581(2) 0.0548(11) Uani 1 1 d . . . . .
O10 O -0.0746(4) 0.45122(19) 0.3313(2) 0.0626(12) Uani 1 1 d . . . . .
O11 O -0.0268(3) 0.35230(19) 0.3523(2) 0.0546(11) Uani 1 1 d . . . . .
O1W O 0.0314(3) 0.43490(14) 0.44633(12) 0.0214(6) Uani 1 1 d D . . . .
H1WA H 0.076(3) 0.4623(14) 0.4393(17) 0.032 Uiso 1 1 d DR . . . .
H1WB H 0.023(4) 0.4070(13) 0.4195(13) 0.032 Uiso 1 1 d DR . . . .
H1WC H 0.045(4) 0.4212(17) 0.4817(9) 0.032 Uiso 1 1 d DR . . . .
O2W O 0.1111(5) 0.5325(3) 0.4945(3) 0.0219(12) Uani 0.5 1 d D . P . .
H2WA H 0.095(5) 0.5694(16) 0.483(4) 0.033 Uiso 0.5 1 d DR . P . .
H2WB H 0.1800(19) 0.529(3) 0.501(5) 0.033 Uiso 0.5 1 d DR . P . .
N1 N 0.4855(3) 0.32944(15) 0.33583(15) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.4556(3) 0.26064(15) 0.23362(15) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.2943(3) 0.18058(15) 0.24542(15) 0.0173(6) Uani 1 1 d . . . . .
N4 N 0.3032(3) 0.23883(15) 0.38409(15) 0.0177(6) Uani 1 1 d . . . . .
N5 N 0.4903(3) 0.18793(15) 0.35408(15) 0.0178(6) Uani 1 1 d . . . . .
N6 N 0.2478(3) 0.32109(16) 0.25883(16) 0.0196(7) Uani 1 1 d . . . . .
N7 N 0.5678(3) 0.06170(16) 0.54712(16) 0.0205(7) Uani 1 1 d . . . . .
N8 N 0.3674(3) 0.11639(16) 0.57886(15) 0.0195(7) Uani 1 1 d . . . . .
N9 N 0.3131(3) 0.41813(19) 0.49122(17) 0.0295(8) Uani 1 1 d . . . . .
N10 N -0.0128(4) 0.6675(2) 0.4304(2) 0.0470(11) Uani 1 1 d . . . . .
N11 N -0.0750(4) 0.3935(2) 0.3140(2) 0.0432(11) Uani 1 1 d . . . . .
C1 C 0.4912(4) 0.3654(2) 0.38842(19) 0.0231(8) Uani 1 1 d . . . . .
H1 H 0.439908 0.355770 0.415787 0.028 Uiso 1 1 calc R . . . .
C2 C 0.5683(4) 0.4157(2) 0.4045(2) 0.0287(9) Uani 1 1 d . . . . .
H2 H 0.568892 0.440660 0.441737 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6456(4) 0.4295(2) 0.3651(2) 0.0282(9) Uani 1 1 d . . . . .
H3 H 0.700467 0.463331 0.375472 0.034 Uiso 1 1 calc R . . . .
C4 C 0.6404(4) 0.3927(2) 0.31063(19) 0.0232(8) Uani 1 1 d . . . . .
H4 H 0.692106 0.400984 0.283216 0.028 Uiso 1 1 calc R . . . .
C5 C 0.5595(3) 0.34367(18) 0.29634(17) 0.0172(7) Uani 1 1 d . . . . .
C6 C 0.5429(3) 0.30385(18) 0.23808(17) 0.0168(7) Uani 1 1 d . . . . .
C7 C 0.6065(3) 0.30661(19) 0.19079(18) 0.0199(8) Uani 1 1 d . . . . .
H7 H 0.668373 0.336556 0.194345 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5803(3) 0.26548(19) 0.13770(18) 0.0195(8) Uani 1 1 d . . . . .
C9 C 0.6503(3) 0.26725(19) 0.08734(18) 0.0204(8) Uani 1 1 d . . . . .
C10 C 0.7421(4) 0.3103(2) 0.09079(19) 0.0255(9) Uani 1 1 d . . . . .
H10 H 0.759435 0.339778 0.125424 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8085(4) 0.3110(2) 0.0449(2) 0.0279(9) Uani 1 1 d . . . . .
H11 H 0.870426 0.340951 0.048519 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7861(4) 0.2688(2) -0.0063(2) 0.0253(9) Uani 1 1 d . . . . .
C13 C 0.8592(4) 0.2677(2) -0.0559(2) 0.0330(10) Uani 1 1 d . . . . .
H13A H 0.808953 0.271175 -0.098563 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.902683 0.227238 -0.052609 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.913499 0.303934 -0.048759 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.6936(4) 0.2266(2) -0.0102(2) 0.0320(10) Uani 1 1 d . . . . .
H14 H 0.676447 0.197407 -0.045068 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6258(4) 0.2258(2) 0.0348(2) 0.0315(10) Uani 1 1 d . . . . .
H15 H 0.562226 0.196939 0.030105 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4895(3) 0.22115(19) 0.13507(18) 0.0197(8) Uani 1 1 d . . . . .
H16 H 0.469380 0.192752 0.099691 0.024 Uiso 1 1 calc R . . . .
C17 C 0.4288(3) 0.21865(18) 0.18427(17) 0.0170(7) Uani 1 1 d . . . . .
C18 C 0.3371(3) 0.17272(18) 0.19102(18) 0.0178(7) Uani 1 1 d . . . . .
C19 C 0.2942(3) 0.12533(19) 0.14659(19) 0.0217(8) Uani 1 1 d . . . . .
H19 H 0.325298 0.120019 0.109557 0.026 Uiso 1 1 calc R . . . .
C20 C 0.2047(4) 0.08556(19) 0.15699(19) 0.0225(8) Uani 1 1 d . . . . .
H20 H 0.174284 0.052983 0.126968 0.027 Uiso 1 1 calc R . . . .
C21 C 0.1609(3) 0.09391(19) 0.2112(2) 0.0220(8) Uani 1 1 d . . . . .
H21 H 0.099409 0.067611 0.218757 0.026 Uiso 1 1 calc R . . . .
C22 C 0.2084(3) 0.14152(19) 0.25448(19) 0.0198(8) Uani 1 1 d . . . . .
H22 H 0.178944 0.146706 0.292090 0.024 Uiso 1 1 calc R . . . .
C23 C 0.2091(3) 0.26632(19) 0.39828(19) 0.0211(8) Uani 1 1 d . . . . .
H23 H 0.163615 0.294414 0.367937 0.025 Uiso 1 1 calc R . . . .
C24 C 0.1756(4) 0.2553(2) 0.4558(2) 0.0242(8) Uani 1 1 d . . . . .
H24 H 0.110216 0.276910 0.464913 0.029 Uiso 1 1 calc R . . . .
C25 C 0.2379(3) 0.21269(19) 0.49941(19) 0.0204(8) Uani 1 1 d . . . . .
H25 H 0.216049 0.204782 0.538875 0.025 Uiso 1 1 calc R . . . .
C26 C 0.3338(3) 0.18129(17) 0.48462(18) 0.0167(7) Uani 1 1 d . . . . .
C27 C 0.4025(3) 0.13328(17) 0.52653(18) 0.0174(7) Uani 1 1 d . . . . .
C28 C 0.4324(3) 0.07177(19) 0.61667(18) 0.0192(8) Uani 1 1 d . . . . .
C29 C 0.3991(4) 0.0523(2) 0.67385(18) 0.0222(8) Uani 1 1 d . . . . .
H29 H 0.330796 0.069338 0.684276 0.027 Uiso 1 1 calc R . . . .
C30 C 0.4657(4) 0.0093(2) 0.7136(2) 0.0256(9) Uani 1 1 d . . . . .
H30 H 0.442761 -0.004052 0.751423 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5684(4) -0.0160(2) 0.6992(2) 0.0286(9) Uani 1 1 d . . . . .
H31 H 0.614071 -0.045422 0.727955 0.034 Uiso 1 1 calc R . . . .
C32 C 0.6030(4) 0.0013(2) 0.64478(19) 0.0251(9) Uani 1 1 d . . . . .
H32 H 0.672339 -0.015846 0.635817 0.030 Uiso 1 1 calc R . . . .
C33 C 0.5341(3) 0.04555(19) 0.60122(18) 0.0202(8) Uani 1 1 d . . . . .
C34 C 0.5027(3) 0.10466(18) 0.50983(17) 0.0173(7) Uani 1 1 d . . . . .
C35 C 0.5347(3) 0.12363(18) 0.45048(18) 0.0169(7) Uani 1 1 d . . . . .
C36 C 0.6340(3) 0.0986(2) 0.43190(19) 0.0214(8) Uani 1 1 d . . . . .
H36 H 0.683561 0.068901 0.458380 0.026 Uiso 1 1 calc R . . . .
C37 C 0.6568(3) 0.1182(2) 0.37459(19) 0.0232(8) Uani 1 1 d . . . . .
H37 H 0.722151 0.101608 0.360684 0.028 Uiso 1 1 calc R . . . .
C38 C 0.5835(3) 0.16269(19) 0.33673(19) 0.0201(8) Uani 1 1 d . . . . .
H38 H 0.600393 0.175509 0.297168 0.024 Uiso 1 1 calc R . . . .
C39 C 0.4664(3) 0.16821(18) 0.41038(17) 0.0157(7) Uani 1 1 d . . . . .
C40 C 0.3652(3) 0.19679(17) 0.42728(17) 0.0155(7) Uani 1 1 d . . . . .
C41 C 0.1854(4) 0.3113(2) 0.1995(2) 0.0248(9) Uani 1 1 d . . . . .
H41 H 0.196279 0.272358 0.178376 0.030 Uiso 1 1 calc R . . . .
C42 C 0.1058(4) 0.3554(2) 0.1675(2) 0.0328(10) Uani 1 1 d . . . . .
H42 H 0.062557 0.346110 0.125752 0.039 Uiso 1 1 calc R . . . .
C43 C 0.0892(4) 0.4137(2) 0.1967(2) 0.0323(10) Uani 1 1 d . . . . .
C44 C 0.0069(5) 0.4634(3) 0.1598(3) 0.0471(14) Uani 1 1 d . . . . .
H44 H 0.010061 0.496936 0.193601 0.057 Uiso 0.516(8) 1 calc R . P A 1
H44A H -0.048689 0.435184 0.130132 0.057 Uiso 0.484(8) 1 calc R . P A 2
C45 C 0.0587(6) 0.4981(4) 0.1154(4) 0.079(2) Uani 1 1 d . . . . .
H45A H 0.094859 0.465004 0.092742 0.095 Uiso 1 1 calc R . . . .
H45B H 0.123539 0.522597 0.141853 0.095 Uiso 1 1 calc R . . . .
C46 C -0.0001(5) 0.5440(3) 0.0647(3) 0.0481(14) Uani 1 1 d . . . . .
C47 C -0.1254(5) 0.5529(3) 0.0561(3) 0.0535(15) Uani 1 1 d . . . . .
H47A H -0.164507 0.511365 0.046749 0.080 Uiso 1 1 calc GR . . . .
H47B H -0.152830 0.582588 0.020509 0.080 Uiso 1 1 calc GR . . . .
H47C H -0.142844 0.570816 0.095294 0.080 Uiso 1 1 calc GR . . . .
C48 C 0.1535(4) 0.4234(2) 0.2582(2) 0.0323(10) Uani 1 1 d . . . . .
H48 H 0.144558 0.462104 0.280116 0.039 Uiso 1 1 calc R . . . .
C49 C 0.2306(4) 0.3768(2) 0.2877(2) 0.0255(9) Uani 1 1 d . . . . .
H49 H 0.273142 0.384441 0.329947 0.031 Uiso 1 1 calc R . . . .
N12 N 0.290(4) 0.5959(17) 0.2775(6) 0.069(3) Uani 0.201(19) 1 d D U P B 1
C50 C 0.325(5) 0.5844(14) 0.3320(6) 0.065(2) Uani 0.201(19) 1 d D U P B 1
C51 C 0.363(4) 0.5549(13) 0.3918(7) 0.067(3) Uani 0.201(19) 1 d D U P B 1
H51A H 0.394659 0.587556 0.423727 0.100 Uiso 0.201(19) 1 calc GR . P B 1
H51B H 0.423415 0.523280 0.389068 0.100 Uiso 0.201(19) 1 calc GR . P B 1
H51C H 0.297643 0.533145 0.404236 0.100 Uiso 0.201(19) 1 calc GR . P B 1
N12A N 0.3305(10) 0.6074(4) 0.2900(4) 0.071(2) Uani 0.799(19) 1 d D U P B 2
C50A C 0.3279(14) 0.5862(5) 0.3404(3) 0.0632(16) Uani 0.799(19) 1 d D U P B 2
C51A C 0.3272(10) 0.5650(4) 0.4025(3) 0.065(2) Uani 0.799(19) 1 d D U P B 2
H51D H 0.298513 0.599570 0.426124 0.098 Uiso 0.799(19) 1 calc GR . P B 2
H51E H 0.406102 0.553295 0.424415 0.098 Uiso 0.799(19) 1 calc GR . P B 2
H51F H 0.276425 0.527428 0.400333 0.098 Uiso 0.799(19) 1 calc GR . P B 2
N13 N 0.0468(15) 0.6328(6) 0.1835(6) 0.073(3) Uani 0.497(18) 1 d D U P C 1
C52 C 0.0746(19) 0.6720(6) 0.2233(5) 0.062(2) Uani 0.497(18) 1 d D U P C 1
C53 C 0.101(3) 0.7212(7) 0.2689(7) 0.062(3) Uani 0.497(18) 1 d D U P C 1
H53A H 0.063234 0.761234 0.251039 0.093 Uiso 0.497(18) 1 calc GR . P C 1
H53B H 0.184742 0.727529 0.280623 0.093 Uiso 0.497(18) 1 calc GR . P C 1
H53C H 0.071956 0.709352 0.307037 0.093 Uiso 0.497(18) 1 calc GR . P C 1
N13A N 0.0203(13) 0.6597(7) 0.1719(5) 0.068(3) Uani 0.503(18) 1 d D U P C 2
C52A C 0.0585(18) 0.6884(7) 0.2190(5) 0.061(2) Uani 0.503(18) 1 d D U P C 2
C53A C 0.096(3) 0.7199(8) 0.2777(6) 0.059(3) Uani 0.503(18) 1 d D U P C 2
H53D H 0.040019 0.711955 0.304854 0.089 Uiso 0.503(18) 1 calc GR . P C 2
H53E H 0.100635 0.766282 0.270381 0.089 Uiso 0.503(18) 1 calc GR . P C 2
H53F H 0.172023 0.703613 0.298937 0.089 Uiso 0.503(18) 1 calc GR . P C 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'
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
N1 Ru1 N4 100.32(12) . . ?
N1 Ru1 N5 91.59(13) . . ?
N1 Ru1 N6 89.17(13) . . ?
N2 Ru1 N1 79.52(13) . . ?
N2 Ru1 N3 79.83(13) . . ?
N2 Ru1 N4 172.98(13) . . ?
N2 Ru1 N5 93.88(12) . . ?
N2 Ru1 N6 91.00(12) . . ?
N3 Ru1 N1 159.35(12) . . ?
N3 Ru1 N4 100.14(12) . . ?
N3 Ru1 N5 89.55(13) . . ?
N3 Ru1 N6 91.43(13) . . ?
N4 Ru1 N6 96.02(12) . . ?
N5 Ru1 N4 79.10(12) . . ?
N5 Ru1 N6 175.12(12) . . ?
C44 O1A H1A 109.5 . . ?
C44 O1B H1B 109.5 . . ?
H1WA O1W H1WB 111(3) . . ?
H1WA O1W H1WC 115(3) . . ?
H1WB O1W H1WC 113(3) . . ?
H2WA O2W H2WB 108(3) . . ?
C1 N1 Ru1 127.9(3) . . ?
C1 N1 C5 118.3(3) . . ?
C5 N1 Ru1 113.7(2) . . ?
C6 N2 Ru1 119.0(2) . . ?
C6 N2 C17 121.9(3) . . ?
C17 N2 Ru1 118.9(2) . . ?
C18 N3 Ru1 113.4(2) . . ?
C22 N3 Ru1 128.2(3) . . ?
C22 N3 C18 118.4(3) . . ?
C23 N4 Ru1 128.3(3) . . ?
C23 N4 C40 117.9(3) . . ?
C40 N4 Ru1 113.7(2) . . ?
C38 N5 Ru1 127.3(3) . . ?
C38 N5 C39 117.8(3) . . ?
C39 N5 Ru1 114.9(2) . . ?
C41 N6 Ru1 121.4(3) . . ?
C41 N6 C49 117.3(4) . . ?
C49 N6 Ru1 121.2(3) . . ?
C34 N7 C33 116.5(3) . . ?
C27 N8 C28 116.6(3) . . ?
O3 N9 O4 120.3(5) . . ?
O3 N9 O5 119.6(4) . . ?
O4 N9 O5 120.0(4) . . ?
O6 N10 O8 118.3(5) . . ?
O7 N10 O6 120.3(5) . . ?
O7 N10 O8 121.3(5) . . ?
O9 N11 O10 119.4(5) . . ?
O11 N11 O9 121.0(5) . . ?
O11 N11 O10 119.6(5) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C5 113.1(3) . . ?
N2 C6 C7 120.0(3) . . ?
C7 C6 C5 126.9(3) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 C16 117.8(3) . . ?
C16 C8 C9 121.5(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 C15 117.5(4) . . ?
C15 C9 C8 121.1(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 C14 117.5(4) . . ?
C14 C12 C13 120.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14 118.9 . . ?
C15 C14 C12 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C9 C15 H15 119.8 . . ?
C14 C15 C9 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C8 C16 H16 119.9 . . ?
C17 C16 C8 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
N2 C17 C16 119.5(3) . . ?
N2 C17 C18 113.2(3) . . ?
C16 C17 C18 127.2(4) . . ?
N3 C18 C17 114.7(3) . . ?
N3 C18 C19 121.3(3) . . ?
C19 C18 C17 124.0(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(4) . . ?
C22 C21 H21 120.6 . . ?
N3 C22 C21 122.8(4) . . ?
N3 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.5(4) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 123.1(3) . . ?
C40 C26 C25 118.1(3) . . ?
C40 C26 C27 118.7(3) . . ?
N8 C27 C26 117.8(3) . . ?
N8 C27 C34 121.7(3) . . ?
C34 C27 C26 120.4(3) . . ?
N8 C28 C29 118.9(4) . . ?
N8 C28 C33 121.4(3) . . ?
C33 C28 C29 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
N7 C33 C28 121.7(4) . . ?
N7 C33 C32 119.3(4) . . ?
C28 C33 C32 119.0(4) . . ?
N7 C34 C27 122.0(3) . . ?
N7 C34 C35 118.8(3) . . ?
C27 C34 C35 119.2(3) . . ?
C36 C35 C34 122.1(3) . . ?
C39 C35 C34 119.5(3) . . ?
C39 C35 C36 118.4(3) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.4(4) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
N5 C38 C37 122.6(4) . . ?
N5 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N5 C39 C35 122.9(3) . . ?
N5 C39 C40 116.0(3) . . ?
C35 C39 C40 121.1(3) . . ?
N4 C40 C26 122.7(3) . . ?
N4 C40 C39 116.3(3) . . ?
C26 C40 C39 121.0(3) . . ?
N6 C41 H41 118.5 . . ?
N6 C41 C42 123.0(4) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.5(5) . . ?
C48 C43 C42 116.8(4) . . ?
C48 C43 C44 123.6(5) . . ?
O1A C44 C43 112.2(5) . . ?
O1A C44 H44 100.1 . . ?
O1A C44 C45 126.7(6) . . ?
O1B C44 C43 116.5(5) . . ?
O1B C44 H44A 100.9 . . ?
O1B C44 C45 121.1(6) . . ?
C43 C44 H44 100.1 . . ?
C43 C44 H44A 100.9 . . ?
C45 C44 C43 111.8(4) . . ?
C45 C44 H44 100.1 . . ?
C45 C44 H44A 100.9 . . ?
C44 C45 H45A 105.5 . . ?
C44 C45 H45B 105.5 . . ?
C44 C45 C46 127.1(6) . . ?
H45A C45 H45B 106.1 . . ?
C46 C45 H45A 105.5 . . ?
C46 C45 H45B 105.5 . . ?
O2 C46 C45 119.4(6) . . ?
O2 C46 C47 122.6(5) . . ?
C47 C46 C45 118.0(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48 119.9 . . ?
C49 C48 C43 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
N6 C49 C48 122.6(4) . . ?
N6 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
N12 C50 C51 166(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12A C50A C51A 176.0(11) . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N13 C52 C53 176(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N13A C52A C53A 174(2) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
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 N1 2.069(3) . ?
Ru1 N2 1.957(3) . ?
Ru1 N3 2.067(3) . ?
Ru1 N4 2.093(3) . ?
Ru1 N5 2.070(3) . ?
Ru1 N6 2.120(3) . ?
O2 C46 1.231(7) . ?
O1A H1A 0.8400 . ?
O1A C44 1.312(8) . ?
O1B H1B 0.8400 . ?
O1B C44 1.316(8) . ?
O3 N9 1.222(5) . ?
O4 N9 1.234(5) . ?
O5 N9 1.252(5) . ?
O6 N10 1.239(6) . ?
O7 N10 1.208(6) . ?
O8 N10 1.279(6) . ?
O9 N11 1.253(6) . ?
O10 N11 1.256(6) . ?
O11 N11 1.237(6) . ?
O1W H1WA 0.810(17) . ?
O1W H1WB 0.808(16) . ?
O1W H1WC 0.794(16) . ?
O2W H2WA 0.815(19) . ?
O2W H2WB 0.799(19) . ?
N1 C1 1.342(5) . ?
N1 C5 1.373(5) . ?
N2 C6 1.355(5) . ?
N2 C17 1.355(5) . ?
N3 C18 1.376(5) . ?
N3 C22 1.345(5) . ?
N4 C23 1.341(5) . ?
N4 C40 1.366(5) . ?
N5 C38 1.342(5) . ?
N5 C39 1.360(5) . ?
N6 C41 1.342(5) . ?
N6 C49 1.349(5) . ?
N7 C33 1.347(5) . ?
N7 C34 1.328(5) . ?
N8 C27 1.324(5) . ?
N8 C28 1.356(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 C6 1.476(5) . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(5) . ?
C8 C9 1.494(5) . ?
C8 C16 1.405(5) . ?
C9 C10 1.396(6) . ?
C9 C15 1.397(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C12 C13 1.506(5) . ?
C12 C14 1.389(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
C17 C18 1.475(5) . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(5) . ?
C26 C27 1.465(5) . ?
C26 C40 1.395(5) . ?
C27 C34 1.436(5) . ?
C28 C29 1.424(5) . ?
C28 C33 1.421(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.363(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.415(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.432(6) . ?
C34 C35 1.457(5) . ?
C35 C36 1.415(5) . ?
C35 C39 1.397(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.449(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(7) . ?
C43 C44 1.521(6) . ?
C43 C48 1.386(7) . ?
C44 H44 1.0000 . ?
C44 H44A 1.0000 . ?
C44 C45 1.431(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.501(8) . ?
C46 C47 1.463(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.386(6) . ?
C49 H49 0.9500 . ?
N12 C50 1.176(7) . ?
C50 C51 1.404(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N12A C50A 1.175(7) . ?
C50A C51A 1.403(7) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
N13 C52 1.175(7) . ?
C52 C53 1.403(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N13A C52A 1.175(7) . ?
C52A C53A 1.404(7) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
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
_geom_hbond_publ_flag
O1A H1A O9 0.84 1.91 2.738(9) 168.5 . yes
O1B H1B O9 0.84 2.12 2.931(8) 163.1 . yes
O1B H1B O10 0.84 2.53 3.155(8) 131.8 . yes
O1B H1B N11 0.84 2.61 3.366(8) 150.6 . yes
O1W H1WA O2W 0.810(17) 1.87(3) 2.378(7) 120(3) . yes
O1W H1WB O11 0.808(16) 1.829(18) 2.624(5) 168(5) . yes
O1W H1WB N11 0.808(16) 2.32(3) 2.971(6) 138(4) . yes
O1W H1WC O6 0.794(16) 1.64(3) 2.344(5) 147(4) 3_566 yes
O2W H2WA O6 0.815(19) 2.32(4) 2.992(7) 141(6) . yes
O2W H2WA O8 0.815(19) 2.06(5) 2.788(8) 149(9) . yes
O2W H2WA N10 0.815(19) 2.54(3) 3.323(8) 162(6) . yes
O2W H2WB O3 0.799(19) 1.98(4) 2.656(7) 142(6) . yes
C1 H1 O4 0.95 2.26 3.101(5) 146.9 . yes
C2 H2 O3 0.95 2.47 3.116(6) 124.9 3_666 yes
C4 H4 O9 0.95 2.39 3.230(5) 147.0 1_655 yes
C4 H4 N11 0.95 2.69 3.346(6) 126.6 1_655 yes
C16 H16 O4 0.95 2.44 3.384(6) 171.5 4_565 yes
C19 H19 O3 0.95 2.50 3.237(6) 134.0 4_565 yes
C19 H19 O4 0.95 2.42 3.358(5) 170.3 4_565 yes
C19 H19 N9 0.95 2.63 3.503(5) 152.8 4_565 yes
C21 H21 O1B 0.95 2.60 3.351(8) 136.7 2_545 yes
C21 H21 O10 0.95 2.64 3.205(6) 118.7 2_545 yes
C22 H22 N13A 0.95 2.64 3.428(15) 140.4 2_545 yes
C23 H23 O11 0.95 2.51 3.279(5) 138.2 . yes
C24 H24 O6 0.95 2.32 3.133(6) 143.0 3_566 yes
C38 H38 N2 0.95 2.63 3.142(5) 114.4 . yes
C38 H38 N12 0.95 2.80 3.42(3) 123.7 2_645 yes
C38 H38 N12A 0.95 2.61 3.303(7) 130.1 2_645 yes
C41 H41 O7 0.95 2.48 3.142(6) 126.5 2_545 yes
C41 H41 N3 0.95 2.52 3.077(5) 117.9 . yes
C49 H49 O5 0.95 2.49 3.283(5) 141.1 . yes
C51 H51C O5 0.98 2.73 3.51(3) 137.7 . yes
C53 H53A O9 0.98 2.56 3.344(17) 136.7 2 yes
C53A H53D O7 0.98 2.62 3.55(2) 158.4 . yes
C53A H53E O9 0.98 2.44 3.420(18) 173.3 2 yes
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
Ru1 N1 C1 C2 -178.8(3) . . . . ?
Ru1 N1 C5 C4 -179.6(3) . . . . ?
Ru1 N1 C5 C6 1.8(4) . . . . ?
Ru1 N2 C6 C5 -3.4(4) . . . . ?
Ru1 N2 C6 C7 175.9(3) . . . . ?
Ru1 N2 C17 C16 -177.4(3) . . . . ?
Ru1 N2 C17 C18 0.8(4) . . . . ?
Ru1 N3 C18 C17 -1.4(4) . . . . ?
Ru1 N3 C18 C19 179.4(3) . . . . ?
Ru1 N3 C22 C21 179.6(3) . . . . ?
Ru1 N4 C23 C24 -175.4(3) . . . . ?
Ru1 N4 C40 C26 178.6(3) . . . . ?
Ru1 N4 C40 C39 -1.8(4) . . . . ?
Ru1 N5 C38 C37 179.9(3) . . . . ?
Ru1 N5 C39 C35 179.6(3) . . . . ?
Ru1 N5 C39 C40 -1.0(4) . . . . ?
Ru1 N6 C41 C42 -177.0(3) . . . . ?
Ru1 N6 C49 C48 176.2(3) . . . . ?
O1A C44 C45 C46 27.1(14) . . . . ?
O1B C44 C45 C46 -45.7(13) . . . . ?
N1 C1 C2 C3 -1.2(7) . . . . ?
N1 C5 C6 N2 0.9(5) . . . . ?
N1 C5 C6 C7 -178.4(4) . . . . ?
N2 C6 C7 C8 0.9(6) . . . . ?
N2 C17 C18 N3 0.4(5) . . . . ?
N2 C17 C18 C19 179.6(4) . . . . ?
N3 C18 C19 C20 0.9(6) . . . . ?
N4 C23 C24 C25 -2.5(6) . . . . ?
N5 C39 C40 N4 1.8(5) . . . . ?
N5 C39 C40 C26 -178.5(3) . . . . ?
N6 C41 C42 C43 1.1(7) . . . . ?
N7 C34 C35 C36 -1.1(6) . . . . ?
N7 C34 C35 C39 179.3(3) . . . . ?
N8 C27 C34 N7 -2.7(6) . . . . ?
N8 C27 C34 C35 177.9(3) . . . . ?
N8 C28 C29 C30 -177.7(4) . . . . ?
N8 C28 C33 N7 -2.9(6) . . . . ?
N8 C28 C33 C32 176.5(4) . . . . ?
C1 N1 C5 C4 1.7(6) . . . . ?
C1 N1 C5 C6 -177.0(3) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 N1 -1.6(6) . . . . ?
C3 C4 C5 C6 176.9(4) . . . . ?
C4 C5 C6 N2 -177.7(4) . . . . ?
C4 C5 C6 C7 3.0(6) . . . . ?
C5 N1 C1 C2 -0.2(6) . . . . ?
C5 C6 C7 C8 -179.9(4) . . . . ?
C6 N2 C17 C16 -2.4(5) . . . . ?
C6 N2 C17 C18 175.7(3) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C6 C7 C8 C16 -1.2(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C7 C8 C9 C15 179.0(4) . . . . ?
C7 C8 C16 C17 -0.3(6) . . . . ?
C8 C9 C10 C11 178.6(4) . . . . ?
C8 C9 C15 C14 -177.9(4) . . . . ?
C8 C16 C17 N2 2.0(6) . . . . ?
C8 C16 C17 C18 -175.8(4) . . . . ?
C9 C8 C16 C17 177.1(3) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C9 C15 C14 2.2(7) . . . . ?
C10 C11 C12 C13 -178.5(4) . . . . ?
C10 C11 C12 C14 1.0(7) . . . . ?
C11 C12 C14 C15 -0.3(7) . . . . ?
C12 C14 C15 C9 -1.3(8) . . . . ?
C13 C12 C14 C15 179.2(4) . . . . ?
C15 C9 C10 C11 -1.6(6) . . . . ?
C16 C8 C9 C10 -178.5(4) . . . . ?
C16 C8 C9 C15 1.7(6) . . . . ?
C16 C17 C18 N3 178.4(4) . . . . ?
C16 C17 C18 C19 -2.4(6) . . . . ?
C17 N2 C6 C5 -178.4(3) . . . . ?
C17 N2 C6 C7 1.0(5) . . . . ?
C17 C18 C19 C20 -178.2(4) . . . . ?
C18 N3 C22 C21 -0.3(6) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 N3 1.0(6) . . . . ?
C22 N3 C18 C17 178.5(3) . . . . ?
C22 N3 C18 C19 -0.7(5) . . . . ?
C23 N4 C40 C26 0.5(5) . . . . ?
C23 N4 C40 C39 -179.8(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 -177.4(4) . . . . ?
C24 C25 C26 C40 2.8(6) . . . . ?
C25 C26 C27 N8 4.1(6) . . . . ?
C25 C26 C27 C34 -177.5(4) . . . . ?
C25 C26 C40 N4 -3.1(6) . . . . ?
C25 C26 C40 C39 177.3(3) . . . . ?
C26 C27 C34 N7 179.0(3) . . . . ?
C26 C27 C34 C35 -0.4(5) . . . . ?
C27 N8 C28 C29 179.4(4) . . . . ?
C27 N8 C28 C33 1.1(5) . . . . ?
C27 C26 C40 N4 177.1(3) . . . . ?
C27 C26 C40 C39 -2.5(5) . . . . ?
C27 C34 C35 C36 178.4(4) . . . . ?
C27 C34 C35 C39 -1.3(5) . . . . ?
C28 N8 C27 C26 179.8(3) . . . . ?
C28 N8 C27 C34 1.5(5) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C28 C33 N7 178.8(4) . . . . ?
C29 C28 C33 C32 -1.8(6) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 N7 -179.0(4) . . . . ?
C31 C32 C33 C28 1.6(6) . . . . ?
C33 N7 C34 C27 0.9(5) . . . . ?
C33 N7 C34 C35 -179.6(3) . . . . ?
C33 C28 C29 C30 0.6(6) . . . . ?
C34 N7 C33 C28 1.7(6) . . . . ?
C34 N7 C33 C32 -177.6(4) . . . . ?
C34 C35 C36 C37 178.9(4) . . . . ?
C34 C35 C39 N5 -179.6(3) . . . . ?
C34 C35 C39 C40 1.1(5) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C35 C39 C40 N4 -178.8(3) . . . . ?
C35 C39 C40 C26 0.9(6) . . . . ?
C36 C35 C39 N5 0.7(6) . . . . ?
C36 C35 C39 C40 -178.6(3) . . . . ?
C36 C37 C38 N5 0.3(6) . . . . ?
C38 N5 C39 C35 0.5(5) . . . . ?
C38 N5 C39 C40 179.9(3) . . . . ?
C39 N5 C38 C37 -1.1(6) . . . . ?
C39 C35 C36 C37 -1.4(6) . . . . ?
C40 N4 C23 C24 2.3(6) . . . . ?
C40 C26 C27 N8 -176.1(3) . . . . ?
C40 C26 C27 C34 2.3(5) . . . . ?
C41 N6 C49 C48 -0.8(6) . . . . ?
C41 C42 C43 C44 176.4(4) . . . . ?
C41 C42 C43 C48 -1.4(7) . . . . ?
C42 C43 C44 O1A 71.0(7) . . . . ?
C42 C43 C44 O1B 136.6(6) . . . . ?
C42 C43 C44 C45 -78.2(7) . . . . ?
C42 C43 C48 C49 0.6(6) . . . . ?
C43 C44 C45 C46 170.9(7) . . . . ?
C43 C48 C49 N6 0.5(7) . . . . ?
C44 C43 C48 C49 -177.1(4) . . . . ?
C44 C45 C46 O2 177.2(8) . . . . ?
C44 C45 C46 C47 -3.5(12) . . . . ?
C48 C43 C44 O1A -111.3(7) . . . . ?
C48 C43 C44 O1B -45.8(8) . . . . ?
C48 C43 C44 C45 99.5(7) . . . . ?
C49 N6 C41 C42 0.0(6) . . . . ?
