#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:08:20 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717722.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_7717722
loop_
_publ_author_name
'Misawa-Suzuki, Tomoyo'
'Kataoka, Yusuke'
'Mafune, Sota'
'Niwa, Teresa'
'Nagao, Hirotaka'
_publ_section_title
;
 Ru(IV)-Ru(IV), Ru(III)-Ru(IV), and Ru(III)-Ru(III) complexes having a
 sulfato bridging ligand on the doubly oxido-/hydroxido-bridged core, and
 their crystallographic and electronic structures.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2937
_journal_page_last               2949
_journal_paper_doi               10.1039/d4dt02833c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H34 N6 O6 Ru2 S, 2(Cl O4), 0.75(O)'
_chemical_formula_sum            'C28 H34 Cl2 N6 O14.75 Ru2 S'
_chemical_formula_weight         995.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.8070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3390(2)
_cell_length_b                   10.77610(10)
_cell_length_c                   31.4769(2)
_cell_measurement_reflns_used    37688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1010
_cell_measurement_theta_min      2.7710
_cell_volume                     7578.39(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  65.00   0.50    1.70    --  108.69 -57.00 120.00   52
  2  ω     36.00  69.00   0.50    1.70    --  108.69 -57.00  90.00   66
  3  ω     36.00  61.00   0.50    1.70    --  108.69 -57.00   0.00   50
  4  ω     36.00  69.00   0.50    1.70    --  108.69 -57.00 -90.00   66
  5  ω     97.00 178.00   0.50    1.70    --  108.69  37.00   0.00  162
  6  ω    106.00 157.00   0.50    1.70    --  108.69 110.00  28.00  102
  7  ω     51.00 103.00   0.50    1.70    --  108.69 -99.00   0.00  104
  8  ω     63.00 104.00   0.50    1.70    --  108.69-110.00 -66.00   82
  9  ω     40.00 107.00   0.50    1.70    --  108.69-125.00   0.00  134
 10  ω     57.00 104.00   0.50    1.70    --  108.69-125.00  60.00   94
 11  ω     32.00  57.00   0.50    0.40    --   49.12-110.00 -66.00   50
 12  ω    -39.00  23.00   0.50    0.40    --  -49.12  37.00-180.00  124
 13  ω    -20.00  19.00   0.50    0.40    --  -49.12  19.00-180.00   78
 14  ω     -4.00  26.00   0.50    0.40    --  -49.12  19.00-150.00   60
 15  ω    -26.00  25.00   0.50    0.40    --  -49.12  19.00 -60.00  102
 16  ω    -25.00  26.00   0.50    0.40    --  -49.12  19.00 150.00  102
 17  ω    -75.00 -50.00   0.50    1.70    --  -91.75 110.00  28.00   50
 18  ω    -52.00 -26.00   0.50    1.70    --  -91.75 125.00  90.00   52
 19  ω    -82.00 -22.00   0.50    1.70    --  -91.75 125.00   0.00  120
 20  ω    -78.00 -14.00   0.50    0.40    --  -49.12 110.00  28.00  128
 21  ω    -62.00 -22.00   0.50    1.70    --  -91.75  57.00 -60.00   80
 22  ω    -62.00 -19.00   0.50    1.70    --  -91.75  57.00-120.00   86
 23  ω    -56.00 -19.00   0.50    1.70    --  -91.75  57.00-150.00   74
 24  ω    -51.00 -26.00   0.50    1.70    --  -91.75  57.00-180.00   50
 25  ω    -62.00 -37.00   0.50    1.70    --  -91.75  57.00 -30.00   50
 26  ω    -47.00 -21.00   0.50    1.70    --  -91.75  57.00 120.00   52
 27  ω   -148.00 -84.00   0.50    1.70    --  -91.75-110.00 -66.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101611000
_diffrn_orient_matrix_UB_12      0.1323554000
_diffrn_orient_matrix_UB_13      0.0192347000
_diffrn_orient_matrix_UB_21      -0.0146735000
_diffrn_orient_matrix_UB_22      -0.0448630000
_diffrn_orient_matrix_UB_23      0.0421277000
_diffrn_orient_matrix_UB_31      0.0666076000
_diffrn_orient_matrix_UB_32      -0.0301062000
_diffrn_orient_matrix_UB_33      0.0216676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            59999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.300
_diffrn_reflns_theta_min         3.957
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         15179
_refine_ls_number_restraints     1852
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0675P)²+7.4832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12957
_reflns_number_total             15179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02833c2.cif
_cod_data_source_block           exp_631_auto
_cod_depositor_comments
'Adding full bibliography for 7717718--7717722.cif.'
_cod_original_cell_volume        7578.38(11)
_cod_database_code               7717722
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H35N7O13Ru2Cl2
_chemical_oxdiff_usercomment     '298 K'
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O21-Cl3
 1.41 with sigma of 0.02
 O22-Cl3
 1.41 with sigma of 0.02
 O27-Cl3
 1.41 with sigma of 0.02
 O28-Cl3
 1.41 with sigma of 0.02
 O24-Cl3
 1.41 with sigma of 0.02
 O23-Cl3
 1.41 with sigma of 0.02
 O26-Cl3
 1.41 with sigma of 0.02
 O25-Cl3
 1.41 with sigma of 0.02
 O35-Cl4
 1.41 with sigma of 0.02
 O36-Cl5
 1.41 with sigma of 0.02
 O29-Cl5
 1.41 with sigma of 0.02
 O30-Cl5
 1.41 with sigma of 0.02
 O32-Cl5
 1.41 with sigma of 0.02
 O31-Cl4
 1.41 with sigma of 0.02
 Cl5-O33
 1.41 with sigma of 0.02
 O34-Cl5
 1.41 with sigma of 0.02
 Cl5-O36
 1.41 with sigma of 0.02
 Cl5-O35
 1.41 with sigma of 0.02
 O29-Cl4
 1.41 with sigma of 0.02
 O35-O29
 2.2 with sigma of 0.04
 O29-O31
 2.2 with sigma of 0.04
 O33-O31
 2.2 with sigma of 0.04
 O33-O29
 2.2 with sigma of 0.04
 O32-O34
 2.2 with sigma of 0.04
 O32-O30
 2.2 with sigma of 0.04
 O36-O30
 2.2 with sigma of 0.04
 O30-O34
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(O28) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O25) \\sim Ueq, Uanis(O26) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Cl4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O37) \\sim Ueq, Uanis(O38) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Cl5) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O22(0.5) O24(0.5) O28(0.5) H29A(0.6) H29B(0.6) H29C(0.4) H29D(0.4)
 C30(0.6) H30A(0.6) H30B(0.6) H30C(0.6) C31(0.4) H31A(0.4) H31B(0.4) H31C(0.4)
 O25(0.5) O37(0.5) O38(0.5) O26(0.5) O39(0.5) Cl4(0.4) O27(0.5) O23(0.5)
 O21(0.5) O35(0.4) O31(0.4) O29(0.4) O33(0.4) Cl5(0.6) O32(0.6) O34(0.6)
 O36(0.6) O30(0.6)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C47(H47A,H47B), C17(H17A,H17B), C1(H1A,H1B), C18(H18A,H18B),
 C4(H4A,H4B), C33(H33A,H33B), C32(H32A,H32B), C3(H3A,H3B), C46(H46A,H46B),
 C44(H44A,H44B), C29(H29A,H29B), C29(H29C,H29D)
6.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C28(H28), C27(H27), C38(H38), C14(H14), C57(H57), C52(H52),
 C23(H23), C9(H9), C42(H42), C13(H13), C6(H6), C11(H11), C26(H26), C56(H56),
 C25(H25), C37(H37), C8(H8), C7(H7), C35(H35), C22(H22), C49(H49), C54(H54),
 C36(H36), C51(H51), C12(H12), C20(H20), C40(H40), C21(H21), C41(H41), C55(H55),
  C50(H50)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C45(H45A,H45B,H45C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.64789(2) 0.68036(2) 0.39820(2) 0.03495(7) Uani 1 1 d . . . . .
Ru2 Ru 0.73330(2) 0.57041(2) 0.37924(2) 0.03500(7) Uani 1 1 d . . . . .
Ru3 Ru 0.75137(2) 0.42314(2) 0.61221(2) 0.03693(8) Uani 1 1 d . . . . .
Ru4 Ru 0.82853(2) 0.31613(2) 0.58233(2) 0.03718(8) Uani 1 1 d . . . . .
S1 S 0.76691(4) 0.67676(8) 0.47471(3) 0.04174(19) Uani 1 1 d . U . . .
S2 S 0.69935(4) 0.32730(8) 0.51478(3) 0.04300(19) Uani 1 1 d . U . . .
Cl1 Cl 0.82863(5) 0.52656(10) 0.23427(4) 0.0601(2) Uani 1 1 d . U . . .
Cl2 Cl 0.80910(7) -0.02672(12) 0.71764(4) 0.0786(4) Uani 1 1 d . U . . .
Cl3 Cl 0.50285(7) -0.24170(15) 0.65650(6) 0.0970(5) Uani 1 1 d D U . . .
O2 O 0.66269(10) 0.4953(2) 0.39536(8) 0.0382(5) Uani 1 1 d . . . . .
O8 O 0.81522(10) 0.5003(2) 0.58833(8) 0.0409(5) Uani 1 1 d . . . . .
O1 O 0.71159(10) 0.7420(2) 0.37673(8) 0.0396(5) Uani 1 1 d . . . . .
O7 O 0.77353(11) 0.2542(2) 0.61155(8) 0.0416(5) Uani 1 1 d . . . . .
O3 O 0.70060(12) 0.6892(2) 0.46391(8) 0.0449(6) Uani 1 1 d . U . . .
O4 O 0.77853(11) 0.5714(2) 0.44693(8) 0.0449(6) Uani 1 1 d . U . . .
O10 O 0.76464(12) 0.3068(3) 0.52049(8) 0.0484(6) Uani 1 1 d . U . . .
O9 O 0.69549(11) 0.4263(3) 0.54762(9) 0.0485(6) Uani 1 1 d . U . . .
O6 O 0.79311(13) 0.7902(3) 0.46450(10) 0.0557(7) Uani 1 1 d . U . . .
O5 O 0.79060(13) 0.6432(3) 0.52111(9) 0.0544(7) Uani 1 1 d . U . . .
O11 O 0.67126(13) 0.3719(3) 0.47043(9) 0.0544(7) Uani 1 1 d . U . . .
N6 N 0.69392(13) 0.5485(3) 0.31254(10) 0.0408(6) Uani 1 1 d . U . . .
N4 N 0.76628(14) 0.3924(3) 0.36846(10) 0.0449(7) Uani 1 1 d . U . . .
N3 N 0.58590(13) 0.6832(3) 0.33708(10) 0.0427(7) Uani 1 1 d . U . . .
N9 N 0.80281(14) 0.4452(3) 0.67648(10) 0.0449(7) Uani 1 1 d . U . . .
N11 N 0.88743(14) 0.3363(3) 0.54394(11) 0.0489(7) Uani 1 1 d . U . . .
N5 N 0.81404(14) 0.6244(3) 0.37075(11) 0.0483(7) Uani 1 1 d . U . . .
N1 N 0.62096(14) 0.8677(3) 0.39803(10) 0.0450(7) Uani 1 1 d . U . . .
N12 N 0.89986(13) 0.3188(3) 0.63824(10) 0.0436(7) Uani 1 1 d . U . . .
N2 N 0.57471(13) 0.6555(3) 0.42237(10) 0.0453(7) Uani 1 1 d . U . . .
O12 O 0.67304(16) 0.2146(3) 0.52506(11) 0.0704(9) Uani 1 1 d . U . . .
N8 N 0.68092(14) 0.3635(3) 0.63418(11) 0.0483(7) Uani 1 1 d . U . . .
N10 N 0.85689(15) 0.1295(3) 0.58215(11) 0.0501(7) Uani 1 1 d . U . . .
N7 N 0.72019(15) 0.5983(3) 0.62821(11) 0.0498(7) Uani 1 1 d . U . . .
O16 O 0.8026(2) 0.5985(4) 0.26150(15) 0.0898(12) Uani 1 1 d . U . . .
C10 C 0.56950(17) 0.7979(4) 0.32163(13) 0.0495(9) Uani 1 1 d . U . . .
C43 C 0.82614(18) 0.3527(4) 0.70488(12) 0.0481(8) Uani 1 1 d . U . . .
H43 H 0.818143 0.270912 0.695659 0.058 Uiso 1 1 calc R U . . .
C28 C 0.67545(17) 0.6413(4) 0.28317(12) 0.0450(8) Uani 1 1 d . U . . .
H28 H 0.680914 0.723040 0.292947 0.054 Uiso 1 1 calc R U . . .
C24 C 0.68911(19) 0.4303(4) 0.29826(13) 0.0486(9) Uani 1 1 d . U . . .
C19 C 0.84936(18) 0.5298(4) 0.36430(14) 0.0545(9) Uani 1 1 d . U . . .
C15 C 0.7839(2) 0.3144(4) 0.40994(14) 0.0535(9) Uani 1 1 d . U . . .
H15A H 0.750694 0.313713 0.422724 0.064 Uiso 1 1 calc R U . . .
H15B H 0.817390 0.354223 0.431184 0.064 Uiso 1 1 calc R U . . .
C47 C 0.8818(2) 0.0988(4) 0.63023(15) 0.0584(10) Uani 1 1 d . U . . .
H47A H 0.906326 0.024718 0.633603 0.070 Uiso 1 1 calc R U . . .
H47B H 0.849384 0.082606 0.642996 0.070 Uiso 1 1 calc R U . . .
O19 O 0.7836(2) -0.1085(5) 0.74188(17) 0.1122(16) Uani 1 1 d . U . . .
C27 C 0.6486(2) 0.6174(4) 0.23894(14) 0.0585(10) Uani 1 1 d . U . . .
H27 H 0.635307 0.682349 0.219075 0.070 Uiso 1 1 calc R U . . .
C38 C 0.66216(19) 0.2457(5) 0.63084(15) 0.0589(10) Uani 1 1 d . U . . .
H38 H 0.682091 0.186337 0.618999 0.071 Uiso 1 1 calc R U . . .
C53 C 0.91902(18) 0.2055(4) 0.65410(14) 0.0542(9) Uani 1 1 d . U . . .
C17 C 0.8184(2) 0.4102(4) 0.35035(16) 0.0590(10) Uani 1 1 d . U . . .
H17A H 0.846643 0.342782 0.360476 0.071 Uiso 1 1 calc R U . . .
H17B H 0.804508 0.406955 0.318199 0.071 Uiso 1 1 calc R U . . .
O14 O 0.8715(2) 0.5994(5) 0.22154(19) 0.1128(16) Uani 1 1 d . U . . .
C1 C 0.6717(2) 0.9520(4) 0.42209(17) 0.0623(11) Uani 1 1 d . U . . .
H1A H 0.684166 0.929350 0.453248 0.075 Uiso 1 1 calc R U . . .
H1B H 0.705394 0.937505 0.410508 0.075 Uiso 1 1 calc R U . . .
C34 C 0.65188(18) 0.4512(5) 0.65036(13) 0.0563(10) Uani 1 1 d . U . . .
C39 C 0.8100(2) 0.5634(4) 0.69010(14) 0.0572(10) Uani 1 1 d . U . . .
C18 C 0.7151(2) 0.3356(4) 0.33380(14) 0.0538(9) Uani 1 1 d . U . . .
H18A H 0.684609 0.308277 0.347145 0.065 Uiso 1 1 calc R U . . .
H18B H 0.728862 0.263894 0.320894 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6021(2) 0.9024(4) 0.34985(14) 0.0549(9) Uani 1 1 d . U . . .
H4A H 0.576327 0.974701 0.345494 0.066 Uiso 1 1 calc R U . . .
H4B H 0.637199 0.923817 0.340768 0.066 Uiso 1 1 calc R U . . .
C5 C 0.54728(19) 0.7598(4) 0.42950(13) 0.0535(9) Uani 1 1 d . U . . .
C48 C 0.91273(18) 0.2311(4) 0.53494(14) 0.0562(9) Uani 1 1 d . U . . .
C33 C 0.7771(2) 0.6571(4) 0.65661(16) 0.0620(11) Uani 1 1 d . U . . .
H33A H 0.801866 0.683124 0.638209 0.074 Uiso 1 1 calc R U . . .
H33B H 0.767721 0.729591 0.671597 0.074 Uiso 1 1 calc R U . . .
C14 C 0.55817(18) 0.5836(4) 0.31479(14) 0.0541(9) Uani 1 1 d . U . . .
H14 H 0.568972 0.504625 0.326251 0.065 Uiso 1 1 calc R U . . .
C57 C 0.93037(18) 0.4201(4) 0.65648(14) 0.0547(10) Uani 1 1 d . U . . .
H57 H 0.917488 0.497824 0.644717 0.066 Uiso 1 1 calc R U . . .
C52 C 0.89470(19) 0.4430(5) 0.52404(16) 0.0608(11) Uani 1 1 d . U . . .
H52 H 0.878142 0.515787 0.531178 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8368(2) 0.7395(4) 0.37980(16) 0.0613(11) Uani 1 1 d . U . . .
H23 H 0.812132 0.803580 0.383804 0.074 Uiso 1 1 calc R U . . .
C9 C 0.55373(18) 0.5445(4) 0.43013(14) 0.0549(9) Uani 1 1 d . U . . .
H9 H 0.572504 0.472591 0.424740 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8612(2) 0.3762(5) 0.74684(14) 0.0664(12) Uani 1 1 d . U . . .
H42 H 0.878250 0.311515 0.765850 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5141(2) 0.5967(6) 0.27530(16) 0.0695(12) Uani 1 1 d . U . . .
H13 H 0.494896 0.527117 0.260217 0.083 Uiso 1 1 calc R U . . .
C6 C 0.4991(2) 0.7548(5) 0.44648(17) 0.0697(12) Uani 1 1 d . U . . .
H6 H 0.481374 0.827723 0.452265 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5260(2) 0.8146(5) 0.28189(16) 0.0692(12) Uani 1 1 d . U . . .
H11 H 0.515469 0.894340 0.271166 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6785(2) 0.5777(4) 0.65605(17) 0.0654(11) Uani 1 1 d . U . . .
H32A H 0.700198 0.590236 0.687039 0.079 Uiso 1 1 calc R U . . .
H32B H 0.646542 0.638658 0.648044 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6418(2) 0.4974(5) 0.22456(15) 0.0710(13) Uani 1 1 d . U . . .
H26 H 0.622788 0.479806 0.194910 0.085 Uiso 1 1 calc R U . . .
C56 C 0.9810(2) 0.4107(6) 0.69270(16) 0.0715(13) Uani 1 1 d . U . . .
H56 H 1.002141 0.481394 0.705086 0.086 Uiso 1 1 calc R U . . .
C25 C 0.6634(2) 0.4019(5) 0.25425(15) 0.0688(13) Uani 1 1 d . U . . .
H25 H 0.660571 0.319952 0.244622 0.083 Uiso 1 1 calc R U . . .
C37 C 0.6138(2) 0.2114(6) 0.64471(19) 0.0770(14) Uani 1 1 d . U . . .
H37 H 0.601761 0.128845 0.643192 0.092 Uiso 1 1 calc R U . . .
O15 O 0.8572(4) 0.4229(5) 0.2567(2) 0.147(3) Uani 1 1 d . U . . .
C8 C 0.5043(2) 0.5357(5) 0.44615(18) 0.0720(13) Uani 1 1 d . U . . .
H8 H 0.489571 0.458419 0.450952 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5706(3) 0.8783(5) 0.4182(2) 0.0756(14) Uani 1 1 d . U . . .
H3A H 0.584083 0.927725 0.445046 0.091 Uiso 1 1 calc R U . . .
H3B H 0.538077 0.922879 0.397758 0.091 Uiso 1 1 calc R U . . .
O20 O 0.7707(3) -0.0013(7) 0.67534(18) 0.136(2) Uani 1 1 d . U . . .
C7 C 0.4773(2) 0.6420(6) 0.4548(2) 0.0805(15) Uani 1 1 d . U . . .
H7 H 0.444781 0.637672 0.466154 0.097 Uiso 1 1 calc R U . . .
O13 O 0.7865(2) 0.4928(7) 0.19420(19) 0.137(2) Uani 1 1 d . U . . .
C35 C 0.6023(2) 0.4196(6) 0.66365(18) 0.0753(14) Uani 1 1 d . U . . .
H35 H 0.581809 0.480175 0.674511 0.090 Uiso 1 1 calc R U . . .
C46 C 0.9064(3) 0.1189(5) 0.56042(19) 0.0730(13) Uani 1 1 d . U . . .
H46A H 0.943900 0.103901 0.583126 0.088 Uiso 1 1 calc R U . . .
H46B H 0.898569 0.047938 0.540601 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8957(2) 0.7638(6) 0.3832(2) 0.0849(16) Uani 1 1 d . U . . .
H22 H 0.910792 0.843936 0.388925 0.102 Uiso 1 1 calc R U . . .
C49 C 0.9445(2) 0.2312(6) 0.50406(19) 0.0784(14) Uani 1 1 d . U . . .
H49 H 0.961406 0.158026 0.497585 0.094 Uiso 1 1 calc R U . . .
C16 C 0.8010(3) 0.1814(4) 0.40401(19) 0.0764(15) Uani 1 1 d . U . . .
H16A H 0.833141 0.180333 0.390692 0.115 Uiso 1 1 calc R U . . .
H16B H 0.767061 0.138435 0.385174 0.115 Uiso 1 1 calc R U . . .
H16C H 0.813585 0.141235 0.432419 0.115 Uiso 1 1 calc R U . . .
C54 C 0.9688(2) 0.1915(6) 0.69028(17) 0.0762(14) Uani 1 1 d . U . . .
H54 H 0.981510 0.112902 0.701203 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5836(2) 0.2996(6) 0.6607(2) 0.0825(15) Uani 1 1 d . U . . .
H36 H 0.550273 0.277644 0.669656 0.099 Uiso 1 1 calc R U . . .
C51 C 0.9266(2) 0.4465(6) 0.49298(19) 0.0767(14) Uani 1 1 d . U . . .
H51 H 0.931125 0.520723 0.479240 0.092 Uiso 1 1 calc R U . . .
C44 C 0.8059(3) 0.0442(5) 0.5611(2) 0.0786(15) Uani 1 1 d . U . . .
H44A H 0.771808 0.067439 0.571088 0.094 Uiso 1 1 calc R U . . .
H44B H 0.794731 0.056091 0.529177 0.094 Uiso 1 1 calc R U . . .
C2 C 0.6572(3) 1.0883(4) 0.4184(2) 0.0777(15) Uani 1 1 d . U . . .
H2A H 0.649617 1.114282 0.388151 0.117 Uiso 1 1 calc R U . . .
H2B H 0.690373 1.134287 0.436848 0.117 Uiso 1 1 calc R U . . .
H2C H 0.622300 1.103286 0.428015 0.117 Uiso 1 1 calc R U . . .
C12 C 0.4983(2) 0.7140(6) 0.25810(16) 0.0788(14) Uani 1 1 d . U . . .
H12 H 0.469465 0.724342 0.230916 0.095 Uiso 1 1 calc R U . . .
C20 C 0.9089(2) 0.5502(6) 0.36828(19) 0.0779(14) Uani 1 1 d . U . . .
H20 H 0.933282 0.485561 0.364455 0.093 Uiso 1 1 calc R U . . .
O22 O 0.5016(14) -0.1202(14) 0.6715(11) 0.131(8) Uani 0.5 1 d D U P A 2
C40 C 0.8449(3) 0.5927(5) 0.73248(17) 0.0802(16) Uani 1 1 d . U . . .
H40 H 0.850741 0.674870 0.741803 0.096 Uiso 1 1 calc R U . . .
O18 O 0.8594(3) -0.0910(7) 0.7104(3) 0.160(3) Uani 1 1 d . U . . .
C21 C 0.9318(2) 0.6689(7) 0.3781(2) 0.0885(17) Uani 1 1 d . U . . .
H21 H 0.972045 0.683847 0.381188 0.106 Uiso 1 1 calc R U . . .
C41 C 0.8709(3) 0.4971(5) 0.76048(17) 0.0835(16) Uani 1 1 d . U . . .
H41 H 0.895152 0.514818 0.788911 0.100 Uiso 1 1 calc R U . . .
C55 C 0.9993(2) 0.2956(6) 0.70996(18) 0.0843(16) Uani 1 1 d . U . . .
H55 H 1.032254 0.287983 0.734883 0.101 Uiso 1 1 calc R U . . .
C45 C 0.8188(3) -0.0902(5) 0.5708(2) 0.096(2) Uani 1 1 d . U . . .
H45A H 0.785422 -0.138848 0.554046 0.143 Uiso 1 1 calc R U . . .
H45B H 0.825212 -0.105013 0.601929 0.143 Uiso 1 1 calc R U . . .
H45C H 0.853982 -0.113295 0.562760 0.143 Uiso 1 1 calc R U . . .
C50 C 0.9510(3) 0.3397(7) 0.4829(2) 0.0877(16) Uani 1 1 d . U . . .
H50 H 0.971976 0.340145 0.461920 0.105 Uiso 1 1 calc R U . . .
O17 O 0.8288(5) 0.0783(5) 0.7409(2) 0.222(5) Uani 1 1 d . U . . .
O24 O 0.5191(10) -0.317(2) 0.6955(6) 0.158(8) Uani 0.5 1 d D U P A 2
O28 O 0.4502(9) -0.285(2) 0.6288(8) 0.193(10) Uani 0.5 1 d D U P A 2
C29 C 0.6928(2) 0.6811(4) 0.58905(16) 0.0637(12) Uani 1 1 d . U . . .
H29A H 0.693613 0.765545 0.599901 0.076 Uiso 0.6 1 calc R U P B 1
H29B H 0.718340 0.678619 0.569612 0.076 Uiso 0.6 1 calc R U P B 1
H29C H 0.721455 0.690818 0.572272 0.076 Uiso 0.4 1 calc R U P C 2
H29D H 0.658000 0.639376 0.569970 0.076 Uiso 0.4 1 calc R U P C 2
C30 C 0.6311(4) 0.6537(9) 0.5621(3) 0.077(2) Uani 0.6 1 d . U P D 1
H30A H 0.627866 0.567320 0.554297 0.115 Uiso 0.6 1 calc R U P D 1
H30B H 0.621520 0.703011 0.535552 0.115 Uiso 0.6 1 calc R U P D 1
H30C H 0.603814 0.672930 0.578835 0.115 Uiso 0.6 1 calc R U P D 1
C31 C 0.6741(7) 0.8075(12) 0.5995(5) 0.084(4) Uani 0.4 1 d . U P D 2
H31A H 0.673343 0.862964 0.575504 0.126 Uiso 0.4 1 calc R U P D 2
H31B H 0.702040 0.837590 0.626267 0.126 Uiso 0.4 1 calc R U P D 2
H31C H 0.634904 0.803027 0.603526 0.126 Uiso 0.4 1 calc R U P D 2
O25 O 0.4961(12) -0.265(2) 0.6113(5) 0.191(7) Uani 0.5 1 d D U P A 1
O37 O 0.5269(6) 0.9159(12) 0.5557(5) 0.150(5) Uani 0.5 1 d . U P . .
O38 O 0.5909(5) 1.0275(9) 0.5122(4) 0.135(5) Uani 0.5 1 d . U P . .
O26 O 0.5523(8) -0.2577(17) 0.6402(8) 0.190(7) Uani 0.5 1 d D U P A 2
O39 O 0.9151(3) -0.1460(10) 0.4949(3) 0.101(3) Uani 0.5 1 d . . P . .
Cl4 Cl 0.9909(3) 0.1830(11) 0.3748(3) 0.132(4) Uani 0.4 1 d D U P E 1
O27 O 0.4457(7) -0.274(2) 0.6619(8) 0.189(8) Uani 0.5 1 d D U P A 1
O23 O 0.5454(9) -0.3161(16) 0.6846(8) 0.188(10) Uani 0.5 1 d D U P A 1
O21 O 0.5133(15) -0.1165(15) 0.6590(12) 0.161(11) Uani 0.5 1 d D U P A 1
O35 O 0.9351(7) 0.214(2) 0.3732(6) 0.151(7) Uani 0.4 1 d D U P E 1
O31 O 1.0259(11) 0.155(2) 0.4146(5) 0.203(10) Uani 0.4 1 d D U P E 1
O29 O 1.0067(13) 0.293(2) 0.3530(11) 0.222(10) Uani 0.4 1 d D U P E 1
O33 O 1.0003(8) 0.0940(17) 0.3460(5) 0.129(6) Uani 0.4 1 d D U P E 1
Cl5 Cl 1.0016(4) 0.2113(10) 0.3746(3) 0.164(3) Uani 0.6 1 d D U P F 2
O32 O 1.0291(7) 0.272(2) 0.4111(5) 0.243(9) Uani 0.6 1 d D U P F 2
O34 O 0.9911(10) 0.0836(17) 0.3753(10) 0.319(12) Uani 0.6 1 d D U P F 2
O36 O 0.9503(9) 0.265(2) 0.3498(7) 0.281(12) Uani 0.6 1 d D U P F 2
O30 O 1.0471(10) 0.218(3) 0.3525(7) 0.311(10) Uani 0.6 1 d D U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2 Ru1 Ru2 51.32(7) . .
O2 Ru1 O3 91.69(9) . .
O2 Ru1 N3 93.23(11) . .
O2 Ru1 N1 172.82(11) . .
O2 Ru1 N2 93.31(11) . .
O1 Ru1 Ru2 48.48(7) . .
O1 Ru1 O2 99.51(10) . .
O1 Ru1 O3 92.21(10) . .
O1 Ru1 N3 94.18(11) . .
O1 Ru1 N1 85.92(11) . .
O1 Ru1 N2 167.18(12) . .
O3 Ru1 Ru2 88.64(7) . .
O3 Ru1 N1 92.79(11) . .
N3 Ru1 Ru2 100.14(8) . .
N3 Ru1 O3 171.19(11) . .
N3 Ru1 N1 81.63(12) . .
N3 Ru1 N2 85.04(12) . .
N1 Ru1 Ru2 134.38(9) . .
N2 Ru1 Ru2 144.26(9) . .
N2 Ru1 O3 87.38(11) . .
N2 Ru1 N1 81.30(13) . .
O2 Ru2 Ru1 51.40(7) . .
O2 Ru2 O4 87.37(10) . .
O2 Ru2 N6 93.12(11) . .
O2 Ru2 N4 92.16(11) . .
O2 Ru2 N5 169.83(11) . .
O1 Ru2 Ru1 48.75(7) . .
O1 Ru2 O2 99.87(10) . .
O1 Ru2 O4 94.99(10) . .
O1 Ru2 N6 91.95(11) . .
O1 Ru2 N4 165.34(11) . .
O1 Ru2 N5 87.88(12) . .
O4 Ru2 Ru1 87.55(7) . .
O4 Ru2 N4 93.89(11) . .
N6 Ru2 Ru1 98.34(8) . .
N6 Ru2 O4 172.85(11) . .
N6 Ru2 N4 78.97(12) . .
N6 Ru2 N5 93.19(12) . .
N4 Ru2 Ru1 143.47(9) . .
N5 Ru2 Ru1 135.17(10) . .
N5 Ru2 O4 85.38(12) . .
N5 Ru2 N4 81.23(13) . .
O8 Ru3 Ru4 51.20(7) . .
O8 Ru3 O9 87.20(10) . .
O8 Ru3 N9 92.00(11) . .
O8 Ru3 N8 173.33(12) . .
O8 Ru3 N7 93.55(12) . .
O7 Ru3 Ru4 48.23(7) . .
O7 Ru3 O8 99.06(10) . .
O7 Ru3 O9 95.83(10) . .
O7 Ru3 N9 92.20(11) . .
O7 Ru3 N8 87.18(12) . .
O7 Ru3 N7 164.80(12) . .
O9 Ru3 Ru4 87.52(7) . .
O9 Ru3 N7 93.21(12) . .
N9 Ru3 Ru4 98.21(9) . .
N9 Ru3 O9 171.96(12) . .
N9 Ru3 N8 90.08(13) . .
N9 Ru3 N7 78.86(12) . .
N8 Ru3 Ru4 134.66(10) . .
N8 Ru3 O9 89.86(12) . .
N8 Ru3 N7 80.63(14) . .
N7 Ru3 Ru4 144.70(10) . .
O8 Ru4 Ru3 51.38(7) . .
O8 Ru4 O10 92.66(10) . .
O8 Ru4 N11 95.51(12) . .
O8 Ru4 N12 90.83(11) . .
O8 Ru4 N10 170.73(12) . .
O7 Ru4 Ru3 47.95(7) . .
O7 Ru4 O8 98.96(10) . .
O7 Ru4 O10 91.96(11) . .
O7 Ru4 N11 164.87(12) . .
O7 Ru4 N12 94.83(11) . .
O7 Ru4 N10 85.59(12) . .
O10 Ru4 Ru3 88.58(8) . .
O10 Ru4 N11 82.95(12) . .
O10 Ru4 N10 95.26(12) . .
N11 Ru4 Ru3 145.48(10) . .
N11 Ru4 N10 80.73(13) . .
N12 Ru4 Ru3 99.39(9) . .
N12 Ru4 O10 171.80(11) . .
N12 Ru4 N11 89.33(12) . .
N12 Ru4 N10 80.70(13) . .
N10 Ru4 Ru3 133.52(9) . .
O3 S1 O4 106.54(15) . .
O6 S1 O3 110.57(16) . .
O6 S1 O4 110.50(17) . .
O6 S1 O5 111.88(17) . .
O5 S1 O3 108.69(17) . .
O5 S1 O4 108.48(16) . .
O10 S2 O9 106.40(15) . .
O11 S2 O10 109.10(17) . .
O11 S2 O9 109.10(17) . .
O12 S2 O10 109.52(19) . .
O12 S2 O9 109.22(19) . .
O12 S2 O11 113.26(18) . .
O16 Cl1 O14 109.3(3) . .
O15 Cl1 O16 111.2(3) . .
O15 Cl1 O14 108.3(4) . .
O15 Cl1 O13 110.9(4) . .
O13 Cl1 O16 111.9(3) . .
O13 Cl1 O14 104.9(4) . .
O19 Cl2 O18 106.1(4) . .
O20 Cl2 O19 112.6(4) . .
O20 Cl2 O18 105.8(4) . .
O17 Cl2 O19 111.2(4) . .
O17 Cl2 O20 112.0(5) . .
O17 Cl2 O18 108.8(6) . .
O22 Cl3 O24 105.6(18) . .
O22 Cl3 O26 109.8(15) . .
O28 Cl3 O22 115.9(16) . .
O28 Cl3 O24 108.5(15) . .
O28 Cl3 O26 114.1(15) . .
O25 Cl3 O27 103.9(12) . .
O26 Cl3 O24 101.7(11) . .
O23 Cl3 O25 113.1(14) . .
O23 Cl3 O27 107.8(14) . .
O21 Cl3 O25 101.6(18) . .
O21 Cl3 O27 112.6(17) . .
O21 Cl3 O23 116.9(17) . .
Ru2 O2 Ru1 77.28(8) . .
Ru4 O8 Ru3 77.42(8) . .
Ru2 O1 Ru1 82.77(9) . .
Ru3 O7 Ru4 83.82(10) . .
S1 O3 Ru1 119.93(15) . .
S1 O4 Ru2 118.31(14) . .
S2 O10 Ru4 122.23(16) . .
S2 O9 Ru3 121.02(15) . .
C28 N6 Ru2 125.4(3) . .
C24 N6 Ru2 114.9(2) . .
C24 N6 C28 119.7(3) . .
C15 N4 Ru2 112.6(2) . .
C17 N4 Ru2 108.4(2) . .
C17 N4 C15 110.7(3) . .
C18 N4 Ru2 103.6(2) . .
C18 N4 C15 111.3(3) . .
C18 N4 C17 109.9(3) . .
C10 N3 Ru1 113.8(3) . .
C14 N3 Ru1 125.6(3) . .
C14 N3 C10 120.2(3) . .
C43 N9 Ru3 125.5(3) . .
C39 N9 Ru3 114.2(3) . .
C39 N9 C43 120.2(3) . .
C48 N11 Ru4 115.9(3) . .
C52 N11 Ru4 123.5(3) . .
C52 N11 C48 120.1(4) . .
C19 N5 Ru2 115.0(3) . .
C23 N5 Ru2 123.4(3) . .
C23 N5 C19 120.2(4) . .
C1 N1 Ru1 112.5(2) . .
C4 N1 Ru1 103.9(2) . .
C4 N1 C1 108.4(3) . .
C3 N1 Ru1 110.0(3) . .
C3 N1 C1 109.9(4) . .
C3 N1 C4 112.0(4) . .
C53 N12 Ru4 114.0(3) . .
C57 N12 Ru4 125.5(3) . .
C57 N12 C53 120.1(4) . .
C5 N2 Ru1 115.8(3) . .
C9 N2 Ru1 124.3(3) . .
C9 N2 C5 119.9(3) . .
C38 N8 Ru3 123.0(3) . .
C38 N8 C34 120.5(4) . .
C34 N8 Ru3 116.5(3) . .
C47 N10 Ru4 103.8(2) . .
C47 N10 C46 108.5(4) . .
C47 N10 C44 109.9(4) . .
C46 N10 Ru4 110.8(3) . .
C44 N10 Ru4 112.0(3) . .
C44 N10 C46 111.5(4) . .
C33 N7 Ru3 102.1(2) . .
C32 N7 Ru3 109.2(3) . .
C32 N7 C33 108.9(4) . .
C32 N7 C29 111.8(3) . .
C29 N7 Ru3 115.1(3) . .
C29 N7 C33 109.2(3) . .
N3 C10 C4 115.7(3) . .
N3 C10 C11 120.5(4) . .
C11 C10 C4 123.7(4) . .
N9 C43 H43 119.3 . .
N9 C43 C42 121.4(4) . .
C42 C43 H43 119.3 . .
N6 C28 H28 119.4 . .
N6 C28 C27 121.2(4) . .
C27 C28 H28 119.4 . .
N6 C24 C18 114.6(3) . .
N6 C24 C25 121.1(4) . .
C25 C24 C18 124.2(4) . .
N5 C19 C17 115.6(3) . .
N5 C19 C20 120.3(5) . .
C20 C19 C17 124.0(4) . .
N4 C15 H15A 108.3 . .
N4 C15 H15B 108.3 . .
N4 C15 C16 115.9(4) . .
H15A C15 H15B 107.4 . .
C16 C15 H15A 108.3 . .
C16 C15 H15B 108.3 . .
N10 C47 H47A 109.7 . .
N10 C47 H47B 109.7 . .
N10 C47 C53 109.7(3) . .
H47A C47 H47B 108.2 . .
C53 C47 H47A 109.7 . .
C53 C47 H47B 109.7 . .
C28 C27 H27 120.4 . .
C26 C27 C28 119.2(4) . .
C26 C27 H27 120.4 . .
N8 C38 H38 119.6 . .
N8 C38 C37 120.7(5) . .
C37 C38 H38 119.6 . .
N12 C53 C47 115.2(3) . .
N12 C53 C54 121.0(5) . .
C54 C53 C47 123.7(4) . .
N4 C17 H17A 109.2 . .
N4 C17 H17B 109.2 . .
C19 C17 N4 112.2(3) . .
C19 C17 H17A 109.2 . .
C19 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
N1 C1 H1A 108.5 . .
N1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C2 C1 N1 115.0(4) . .
C2 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
N8 C34 C32 116.8(4) . .
N8 C34 C35 120.0(5) . .
C35 C34 C32 123.1(4) . .
N9 C39 C33 115.1(4) . .
N9 C39 C40 120.7(4) . .
C40 C39 C33 124.2(4) . .
N4 C18 C24 109.2(3) . .
N4 C18 H18A 109.8 . .
N4 C18 H18B 109.8 . .
C24 C18 H18A 109.8 . .
C24 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
N1 C4 H4A 109.4 . .
N1 C4 H4B 109.4 . .
C10 C4 N1 111.3(3) . .
C10 C4 H4A 109.4 . .
C10 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
N2 C5 C6 120.9(4) . .
N2 C5 C3 117.2(4) . .
C6 C5 C3 121.8(4) . .
N11 C48 C46 117.1(4) . .
N11 C48 C49 120.3(5) . .
C49 C48 C46 122.6(4) . .
N7 C33 H33A 110.0 . .
N7 C33 H33B 110.0 . .
C39 C33 N7 108.5(4) . .
C39 C33 H33A 110.0 . .
C39 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
N3 C14 H14 119.6 . .
N3 C14 C13 120.9(5) . .
C13 C14 H14 119.6 . .
N12 C57 H57 119.5 . .
N12 C57 C56 120.9(5) . .
C56 C57 H57 119.5 . .
N11 C52 H52 119.4 . .
N11 C52 C51 121.1(5) . .
C51 C52 H52 119.4 . .
N5 C23 H23 119.5 . .
N5 C23 C22 121.1(5) . .
C22 C23 H23 119.5 . .
N2 C9 H9 119.6 . .
N2 C9 C8 120.8(4) . .
C8 C9 H9 119.6 . .
C43 C42 H42 120.7 . .
C43 C42 C41 118.6(4) . .
C41 C42 H42 120.7 . .
C14 C13 H13 120.2 . .
C14 C13 C12 119.6(5) . .
C12 C13 H13 120.2 . .
C5 C6 H6 120.1 . .
C7 C6 C5 119.8(5) . .
C7 C6 H6 120.1 . .
C10 C11 H11 120.0 . .
C12 C11 C10 120.1(5) . .
C12 C11 H11 120.0 . .
N7 C32 H32A 109.1 . .
N7 C32 H32B 109.1 . .
C34 C32 N7 112.5(3) . .
C34 C32 H32A 109.1 . .
C34 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
C27 C26 H26 120.1 . .
C27 C26 C25 119.8(4) . .
C25 C26 H26 120.1 . .
C57 C56 H56 120.5 . .
C55 C56 C57 119.0(5) . .
C55 C56 H56 120.5 . .
C24 C25 C26 118.9(4) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C38 C37 H37 120.3 . .
C36 C37 C38 119.4(6) . .
C36 C37 H37 120.3 . .
C9 C8 H8 120.3 . .
C7 C8 C9 119.4(5) . .
C7 C8 H8 120.3 . .
N1 C3 H3A 108.4 . .
N1 C3 H3B 108.4 . .
C5 C3 N1 115.3(4) . .
C5 C3 H3A 108.4 . .
C5 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C6 C7 H7 120.4 . .
C8 C7 C6 119.1(4) . .
C8 C7 H7 120.4 . .
C34 C35 H35 120.2 . .
C36 C35 C34 119.6(5) . .
C36 C35 H35 120.2 . .
N10 C46 H46A 109.0 . .
N10 C46 H46B 109.0 . .
C48 C46 N10 113.1(4) . .
C48 C46 H46A 109.0 . .
C48 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
C23 C22 H22 120.5 . .
C21 C22 C23 119.1(5) . .
C21 C22 H22 120.5 . .
C48 C49 H49 120.1 . .
C50 C49 C48 119.8(5) . .
C50 C49 H49 120.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C53 C54 H54 120.5 . .
C55 C54 C53 119.0(5) . .
C55 C54 H54 120.5 . .
C37 C36 H36 120.1 . .
C35 C36 C37 119.8(5) . .
C35 C36 H36 120.1 . .
C52 C51 H51 120.5 . .
C50 C51 C52 119.1(5) . .
C50 C51 H51 120.5 . .
N10 C44 H44A 108.6 . .
N10 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
C45 C44 N10 114.7(5) . .
C45 C44 H44A 108.6 . .
C45 C44 H44B 108.6 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C13 C12 H12 120.7 . .
C11 C12 C13 118.7(4) . .
C11 C12 H12 120.7 . .
C19 C20 H20 120.6 . .
C19 C20 C21 118.9(5) . .
C21 C20 H20 120.6 . .
C39 C40 H40 120.9 . .
C41 C40 C39 118.3(5) . .
C41 C40 H40 120.9 . .
C22 C21 C20 120.4(5) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C42 C41 C40 120.6(4) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C56 C55 C54 119.8(5) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C49 C50 H50 120.2 . .
C51 C50 C49 119.6(5) . .
C51 C50 H50 120.2 . .
N7 C29 H29A 107.9 . .
N7 C29 H29B 107.9 . .
N7 C29 H29C 108.2 . .
N7 C29 H29D 108.2 . .
H29A C29 H29B 107.2 . .
H29C C29 H29D 107.4 . .
C30 C29 N7 117.7(5) . .
C30 C29 H29A 107.9 . .
C30 C29 H29B 107.9 . .
C31 C29 N7 116.2(7) . .
C31 C29 H29C 108.2 . .
C31 C29 H29D 108.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O35 Cl4 O29 99.0(14) . .
O35 Cl4 O33 119.3(14) . .
O31 Cl4 O35 115.1(14) . .
O31 Cl4 O29 117.2(18) . .
O31 Cl4 O33 106.9(12) . .
O33 Cl4 O29 98.4(15) . .
O32 Cl5 O34 121.3(15) . .
O32 Cl5 O36 114.6(14) . .
O32 Cl5 O30 99.1(14) . .
O34 Cl5 O30 102.4(14) . .
O36 Cl5 O34 107.4(17) . .
O36 Cl5 O30 110.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Ru2 2.5342(3) .
Ru1 O2 2.030(2) .
Ru1 O1 1.921(2) .
Ru1 O3 2.080(2) .
Ru1 N3 2.046(3) .
Ru1 N1 2.114(3) .
Ru1 N2 2.078(3) .
Ru2 O2 2.028(2) .
Ru2 O1 1.913(2) .
Ru2 O4 2.086(3) .
Ru2 N6 2.048(3) .
Ru2 N4 2.130(3) .
Ru2 N5 2.062(3) .
Ru3 Ru4 2.5370(4) .
Ru3 O8 2.031(2) .
Ru3 O7 1.895(2) .
Ru3 O9 2.074(2) .
Ru3 N9 2.046(3) .
Ru3 N8 2.062(3) .
Ru3 N7 2.135(3) .
Ru4 O8 2.026(2) .
Ru4 O7 1.903(2) .
Ru4 O10 2.084(3) .
Ru4 N11 2.088(3) .
Ru4 N12 2.043(3) .
Ru4 N10 2.118(3) .
S1 O3 1.492(3) .
S1 O4 1.505(3) .
S1 O6 1.444(3) .
S1 O5 1.450(3) .
S2 O10 1.498(3) .
S2 O9 1.507(3) .
S2 O11 1.442(3) .
S2 O12 1.439(3) .
Cl1 O16 1.416(4) .
Cl1 O14 1.417(4) .
Cl1 O15 1.385(5) .
Cl1 O13 1.405(5) .
Cl2 O19 1.405(5) .
Cl2 O20 1.401(5) .
Cl2 O18 1.436(6) .
Cl2 O17 1.354(6) .
Cl3 O22 1.395(13) .
Cl3 O24 1.429(12) .
Cl3 O28 1.369(11) .
Cl3 O25 1.408(14) .
Cl3 O26 1.402(11) .
Cl3 O27 1.434(13) .
Cl3 O23 1.379(13) .
Cl3 O21 1.369(16) .
N6 C28 1.345(5) .
N6 C24 1.345(5) .
N4 C15 1.507(5) .
N4 C17 1.498(5) .
N4 C18 1.497(5) .
N3 C10 1.343(5) .
N3 C14 1.342(5) .
N9 C43 1.344(5) .
N9 C39 1.339(5) .
N11 C48 1.346(5) .
N11 C52 1.343(5) .
N5 C19 1.363(5) .
N5 C23 1.347(6) .
N1 C1 1.511(5) .
N1 C4 1.499(5) .
N1 C3 1.493(5) .
N12 C53 1.346(5) .
N12 C57 1.338(5) .
N2 C5 1.344(5) .
N2 C9 1.341(5) .
N8 C38 1.337(6) .
N8 C34 1.346(5) .
N10 C47 1.493(5) .
N10 C46 1.508(6) .
N10 C44 1.498(6) .
N7 C33 1.510(6) .
N7 C32 1.503(6) .
N7 C29 1.506(5) .
C10 C4 1.498(6) .
C10 C11 1.376(6) .
C43 H43 0.9300 .
C43 C42 1.361(6) .
C28 H28 0.9300 .
C28 C27 1.375(6) .
C24 C18 1.506(5) .
C24 C25 1.375(6) .
C19 C17 1.480(7) .
C19 C20 1.376(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.514(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C53 1.504(7) .
C27 H27 0.9300 .
C27 C26 1.365(7) .
C38 H38 0.9300 .
C38 C37 1.374(6) .
C53 C54 1.380(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.504(6) .
C34 C32 1.487(7) .
C34 C35 1.382(7) .
C39 C33 1.501(6) .
C39 C40 1.384(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.379(6) .
C5 C3 1.472(7) .
C48 C46 1.482(7) .
C48 C49 1.382(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C14 H14 0.9300 .
C14 C13 1.373(6) .
C57 H57 0.9300 .
C57 C56 1.388(6) .
C52 H52 0.9300 .
C52 C51 1.389(7) .
C23 H23 0.9300 .
C23 C22 1.374(6) .
C9 H9 0.9300 .
C9 C8 1.390(6) .
C42 H42 0.9300 .
C42 C41 1.370(7) .
C13 H13 0.9300 .
C13 C12 1.382(8) .
C6 H6 0.9300 .
C6 C7 1.371(8) .
C11 H11 0.9300 .
C11 C12 1.369(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C26 H26 0.9300 .
C26 C25 1.383(7) .
C56 H56 0.9300 .
C56 C55 1.372(8) .
C25 H25 0.9300 .
C37 H37 0.9300 .
C37 C36 1.364(8) .
C8 H8 0.9300 .
C8 C7 1.371(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C7 H7 0.9300 .
C35 H35 0.9300 .
C35 C36 1.360(8) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C22 H22 0.9300 .
C22 C21 1.364(9) .
C49 H49 0.9300 .
C49 C50 1.375(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C54 H54 0.9300 .
C54 C55 1.377(8) .
C36 H36 0.9300 .
C51 H51 0.9300 .
C51 C50 1.362(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.493(7) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C12 H12 0.9300 .
C20 H20 0.9300 .
C20 C21 1.386(9) .
C40 H40 0.9300 .
C40 C41 1.377(7) .
C21 H21 0.9300 .
C41 H41 0.9300 .
C55 H55 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C50 H50 0.9300 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C29 C30 1.474(10) .
C29 C31 1.496(12) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
Cl4 O35 1.329(11) .
Cl4 O31 1.319(12) .
Cl4 O29 1.468(16) .
Cl4 O33 1.379(13) .
Cl5 O32 1.316(13) .
Cl5 O34 1.399(16) .
Cl5 O36 1.356(10) .
Cl5 O30 1.430(15) .
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
Ru1 N3 C10 C4 4.2(4) . . . .
Ru1 N3 C10 C11 -176.9(3) . . . .
Ru1 N3 C14 C13 175.3(3) . . . .
Ru1 N1 C1 C2 173.0(4) . . . .
Ru1 N1 C4 C10 38.9(4) . . . .
Ru1 N1 C3 C5 -5.6(6) . . . .
Ru1 N2 C5 C6 -178.5(3) . . . .
Ru1 N2 C5 C3 1.8(5) . . . .
Ru1 N2 C9 C8 -179.7(3) . . . .
Ru2 N6 C28 C27 -179.1(3) . . . .
Ru2 N6 C24 C18 -1.5(5) . . . .
Ru2 N6 C24 C25 179.8(4) . . . .
Ru2 N4 C15 C16 173.2(4) . . . .
Ru2 N4 C17 C19 26.9(4) . . . .
Ru2 N4 C18 C24 44.4(4) . . . .
Ru2 N5 C19 C17 18.5(5) . . . .
Ru2 N5 C19 C20 -165.2(4) . . . .
Ru2 N5 C23 C22 165.3(4) . . . .
Ru3 N9 C43 C42 178.3(3) . . . .
Ru3 N9 C39 C33 2.5(5) . . . .
Ru3 N9 C39 C40 -178.4(4) . . . .
Ru3 N8 C38 C37 -177.9(4) . . . .
Ru3 N8 C34 C32 -7.7(5) . . . .
Ru3 N8 C34 C35 176.7(3) . . . .
Ru3 N7 C33 C39 -46.7(4) . . . .
Ru3 N7 C32 C34 -22.4(4) . . . .
Ru3 N7 C29 C30 77.9(6) . . . .
Ru3 N7 C29 C31 -176.3(8) . . . .
Ru4 N11 C48 C46 -12.4(5) . . . .
Ru4 N11 C48 C49 169.4(4) . . . .
Ru4 N11 C52 C51 -169.0(4) . . . .
Ru4 N12 C53 C47 -4.7(5) . . . .
Ru4 N12 C53 C54 176.5(4) . . . .
Ru4 N12 C57 C56 -175.2(3) . . . .
Ru4 N10 C47 C53 -42.8(4) . . . .
Ru4 N10 C46 C48 -14.5(5) . . . .
Ru4 N10 C44 C45 -163.7(5) . . . .
O8 Ru3 O7 Ru4 -6.67(10) . . . .
O3 S1 O4 Ru2 49.1(2) . . . .
O4 S1 O3 Ru1 -43.7(2) . . . .
O10 S2 O9 Ru3 -43.6(2) . . . .
O9 Ru3 O7 Ru4 81.41(10) . . . .
O9 S2 O10 Ru4 36.0(2) . . . .
O6 S1 O3 Ru1 76.4(2) . . . .
O6 S1 O4 Ru2 -71.1(2) . . . .
O5 S1 O3 Ru1 -160.45(16) . . . .
O5 S1 O4 Ru2 165.94(17) . . . .
O11 S2 O10 Ru4 153.54(18) . . . .
O11 S2 O9 Ru3 -161.19(18) . . . .
N6 C28 C27 C26 -1.4(7) . . . .
N6 C24 C18 N4 -30.4(5) . . . .
N6 C24 C25 C26 -0.6(8) . . . .
N3 C10 C4 N1 -30.6(5) . . . .
N3 C10 C11 C12 1.2(7) . . . .
N3 C14 C13 C12 0.5(7) . . . .
N9 Ru3 O7 Ru4 -99.05(11) . . . .
N9 C43 C42 C41 2.3(8) . . . .
N9 C39 C33 N7 31.7(6) . . . .
N9 C39 C40 C41 -1.4(9) . . . .
N11 C48 C46 N10 18.0(6) . . . .
N11 C48 C49 C50 1.0(8) . . . .
N11 C52 C51 C50 -0.4(8) . . . .
N5 C19 C17 N4 -30.8(5) . . . .
N5 C19 C20 C21 -1.2(8) . . . .
N5 C23 C22 C21 -1.2(9) . . . .
N12 C53 C54 C55 -0.6(8) . . . .
N12 C57 C56 C55 -0.5(7) . . . .
N2 C5 C6 C7 -2.3(7) . . . .
N2 C5 C3 N1 2.7(7) . . . .
N2 C9 C8 C7 -1.1(8) . . . .
O12 S2 O10 Ru4 -82.0(2) . . . .
O12 S2 O9 Ru3 74.5(2) . . . .
N8 Ru3 O7 Ru4 170.97(11) . . . .
N8 C38 C37 C36 2.1(8) . . . .
N8 C34 C32 N7 20.5(6) . . . .
N8 C34 C35 C36 0.8(7) . . . .
N10 C47 C53 N12 33.5(5) . . . .
N10 C47 C53 C54 -147.8(5) . . . .
N7 Ru3 O7 Ru4 -152.4(4) . . . .
C10 N3 C14 C13 2.1(6) . . . .
C10 C11 C12 C13 1.3(8) . . . .
C43 N9 C39 C33 -174.5(4) . . . .
C43 N9 C39 C40 4.5(7) . . . .
C43 C42 C41 C40 0.9(9) . . . .
C28 N6 C24 C18 176.1(4) . . . .
C28 N6 C24 C25 -2.6(6) . . . .
C28 C27 C26 C25 -1.8(8) . . . .
C24 N6 C28 C27 3.6(6) . . . .
C19 N5 C23 C22 -0.7(7) . . . .
C19 C20 C21 C22 -0.7(9) . . . .
C15 N4 C17 C19 -97.1(4) . . . .
C15 N4 C18 C24 165.7(3) . . . .
C47 N10 C46 C48 -127.8(4) . . . .
C47 N10 C44 C45 -48.9(7) . . . .
C47 C53 C54 C55 -179.3(5) . . . .
C27 C26 C25 C24 2.7(8) . . . .
C38 N8 C34 C32 175.6(4) . . . .
C38 N8 C34 C35 0.0(6) . . . .
C38 C37 C36 C35 -1.3(9) . . . .
C53 N12 C57 C56 -2.0(6) . . . .
C53 C54 C55 C56 -1.8(9) . . . .
C17 N4 C15 C16 -65.2(5) . . . .
C17 N4 C18 C24 -71.3(4) . . . .
C17 C19 C20 C21 174.8(5) . . . .
C1 N1 C4 C10 158.9(3) . . . .
C1 N1 C3 C5 -130.0(5) . . . .
C34 N8 C38 C37 -1.4(6) . . . .
C34 C35 C36 C37 -0.1(9) . . . .
C39 N9 C43 C42 -5.0(6) . . . .
C39 C40 C41 C42 -1.3(10) . . . .
C18 N4 C15 C16 57.3(5) . . . .
C18 N4 C17 C19 139.5(4) . . . .
C18 C24 C25 C26 -179.1(5) . . . .
C4 N1 C1 C2 58.7(5) . . . .
C4 N1 C3 C5 109.4(5) . . . .
C4 C10 C11 C12 -180.0(4) . . . .
C5 N2 C9 C8 -0.9(6) . . . .
C5 C6 C7 C8 0.2(8) . . . .
C48 N11 C52 C51 2.1(7) . . . .
C48 C49 C50 C51 0.6(9) . . . .
C33 N7 C32 C34 -133.1(4) . . . .
C33 N7 C29 C30 -168.0(5) . . . .
C33 N7 C29 C31 -62.3(9) . . . .
C33 C39 C40 C41 177.6(6) . . . .
C14 N3 C10 C4 178.2(4) . . . .
C14 N3 C10 C11 -2.9(6) . . . .
C14 C13 C12 C11 -2.1(8) . . . .
C57 N12 C53 C47 -178.7(4) . . . .
C57 N12 C53 C54 2.5(6) . . . .
C57 C56 C55 C54 2.3(9) . . . .
C52 N11 C48 C46 175.8(4) . . . .
C52 N11 C48 C49 -2.3(6) . . . .
C52 C51 C50 C49 -0.9(9) . . . .
C23 N5 C19 C17 -174.4(4) . . . .
C23 N5 C19 C20 1.9(6) . . . .
C23 C22 C21 C20 1.9(10) . . . .
C9 N2 C5 C6 2.7(6) . . . .
C9 N2 C5 C3 -177.0(4) . . . .
C9 C8 C7 C6 1.5(8) . . . .
C6 C5 C3 N1 -177.0(4) . . . .
C11 C10 C4 N1 150.5(4) . . . .
C32 N7 C33 C39 68.7(4) . . . .
C32 N7 C29 C30 -47.4(6) . . . .
C32 N7 C29 C31 58.3(9) . . . .
C32 C34 C35 C36 -174.5(5) . . . .
C25 C24 C18 N4 148.2(5) . . . .
C3 N1 C1 C2 -64.0(5) . . . .
C3 N1 C4 C10 -79.8(4) . . . .
C3 C5 C6 C7 177.4(5) . . . .
C35 C34 C32 N7 -164.0(4) . . . .
C46 N10 C47 C53 75.1(4) . . . .
C46 N10 C44 C45 71.5(6) . . . .
C46 C48 C49 C50 -177.1(6) . . . .
C49 C48 C46 N10 -163.9(5) . . . .
C44 N10 C47 C53 -162.7(4) . . . .
C44 N10 C46 C48 111.1(5) . . . .
C20 C19 C17 N4 153.1(4) . . . .
C40 C39 C33 N7 -147.4(5) . . . .
C29 N7 C33 C39 -168.9(4) . . . .
C29 N7 C32 C34 106.2(4) . . . .
