# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_baha100_p21c
_database_code_depnum_ccdc_archive 'CCDC 1575667'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-02-27 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-3
_chemical_name_systematic        
"[((2-\kN)-1H-Indazole)(1-benzyl-4-(2'-\kC)-phenyl-1,2,3-(3-\kN)-triazolato)(η6-p-cymene)ruthenium(II)] nitrate"
_chemical_name_common            ?
_chemical_formula_moiety         '2(C32 H32 N5 Ru), H2 O, 2(N O3)'
_chemical_formula_sum            'C64 H66 N12 O7 Ru2'
_chemical_formula_weight         1317.42
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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'

_cell_length_a                   10.6875(11)
_cell_length_b                   22.259(2)
_cell_length_c                   25.861(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.648(4)
_cell_angle_gamma                90
_cell_volume                     6151.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.573
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1452 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.9034. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            166872
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.821
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8363
_reflns_number_total             11203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.063
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11203
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.102
_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)+(0.0717P)²+33.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4Z-O5Z ∼ O3Y_$1-O5Y_$1
 with sigma of 0.02
 O4Z-N6Z ∼ O5Z-N6Z ∼ O4Y_$1-N6Y_$1 ∼ O5Y_$1-N6Y_$1 ∼
O3Y_$1-N6Y_$1 ∼ O3Z-N6Z
 with sigma of 0.02
 O7-N7 ∼ O8-N7 ∼ O6-N7 ∼ O5Z-N6Z ∼ O3Z-N6Z ∼ O4Z-N6Z ∼
O4Y-N6Y ∼ O5Y-N6Y ∼ O3Y-
 N6Y
 with sigma of 0.02
 O3Y-O4Y ∼ O4Y-O5Y ∼ O5Y-O3Y ∼ O3Z-O4Z ∼ O4Z-O5Z ∼ O5Z-O3Z
∼ O6-O7 ∼ O7-O8 
 O8-O6 ∼ O9-O10 ∼ O10-O11 ∼ O11-O9
 with sigma of 0.02
 O10-N8 ∼ O11-N8 ∼ O9-N8
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N6Y) ∼ Ueq, Uanis(N6Z) ∼ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) ∼ Ueq: with sigma of 0.09 and sigma for terminal atoms of 0.18
Uanis(O6) = Uanis(O8) = Uanis(O7) = Uanis(O4Y) = Uanis(O5Y) = Uanis(O3Y) =
Uanis(O5Z) = Uanis(O3Z) = Uanis(O4Z) = Uanis(O9) = Uanis(O10) = Uanis(O11)
Uanis(N7) = Uanis(N6Z) = Uanis(N6Y) = Uanis(N8)
Uanis(O10) = Uanis(O9)
Uanis(O10) = Uanis(O9) = Uanis(O11)
4. Others
 Sof(O3Z)=Sof(O4Z)=Sof(O5Z)=Sof(N6Z)=1-FVAR(1)
 Sof(O3Y)=Sof(O4Y)=Sof(O5Y)=Sof(N6Y)=FVAR(1)
 Fixed Sof: O7(0.61) O8(0.61) O6(0.61) N7(0.61) O10(0.39) O9(0.39) N8(0.39)
 O11(0.39)
5.a Free rotating group:
 O2(H2A,H2B)
5.b Ternary CH refined with riding coordinates:
 C25A(H25A), C25B(H25B)
5.c Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12B(H12C,H12D)
5.d Aromatic/amide H refined with riding coordinates:
 N4A(H4A), C5A(H5A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C14A(H14A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A),
 C23A(H23A), C24A(H24A), C29A(H29A), C31A(H31A), C32A(H32A), C33A(H33A),
 C34A(H34A), N4B(H4B), C5B(H5B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
 C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B), C20B(H20B),
 C21B(H21B), C23B(H23B), C24B(H24B), C29B(H29B), C31B(H31B), C32B(H32B),
 C33B(H33B), C34B(H34B)
5.e Idealised Me refined as rotating group:
 C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C26B(H26D,
 H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F)

_smtbx_masks_special_details      ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.268 0.533 0.920 54.7 15.9 ?
 2 0.268 0.967 0.420 54.7 15.9 ?
 3 0.732 0.033 0.580 54.7 16.0 ?
 4 0.732 0.467 0.080 54.7 16.0 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ru1A Ru 0.15191(4) 0.70264(2) 0.63324(2) 0.01699(12) Uani 1 1 d . . . . .
N1A N 0.1469(5) 0.5469(2) 0.5454(2) 0.0330(12) Uani 1 1 d . . . . .
N2A N 0.1276(4) 0.5737(2) 0.5910(2) 0.0286(11) Uani 1 1 d . . . . .
N3A N 0.1530(4) 0.63052(19) 0.58344(17) 0.0221(10) Uani 1 1 d . . . . .
N4A N -0.0784(5) 0.7730(2) 0.59630(19) 0.0319(11) Uani 1 1 d . . . . .
H4A H -0.0378 0.8072 0.5995 0.038 Uiso 1 1 calc R . . . .
N5A N -0.0292(4) 0.7190(2) 0.60561(17) 0.0232(10) Uani 1 1 d . . . . .
C4A C 0.1903(5) 0.6409(3) 0.5335(2) 0.0264(12) Uani 1 1 d . . . . .
C5A C 0.1852(5) 0.5854(3) 0.5093(2) 0.0346(15) Uani 1 1 d . . . . .
H5A H 0.2049 0.5765 0.4744 0.042 Uiso 1 1 calc R . . . .
C6A C 0.2206(5) 0.7025(3) 0.5218(2) 0.0249(12) Uani 1 1 d . . . . .
C7A C 0.2073(5) 0.7418(3) 0.5643(2) 0.0230(12) Uani 1 1 d . . . . .
C8A C 0.2286(6) 0.8023(3) 0.5556(2) 0.0322(14) Uani 1 1 d . . . . .
H8A H 0.2177 0.8303 0.5829 0.039 Uiso 1 1 calc R . . . .
C9A C 0.2662(6) 0.8229(3) 0.5066(3) 0.0435(18) Uani 1 1 d . . . . .
H9A H 0.2796 0.8646 0.5013 0.052 Uiso 1 1 calc R . . . .
C10A C 0.2839(6) 0.7834(4) 0.4666(3) 0.0453(18) Uani 1 1 d . . . . .
H10A H 0.3125 0.7976 0.4341 0.054 Uiso 1 1 calc R . . . .
C11A C 0.2600(5) 0.7233(3) 0.4738(2) 0.0364(15) Uani 1 1 d . . . . .
H11A H 0.2703 0.6959 0.4460 0.044 Uiso 1 1 calc R . . . .
C12A C 0.1441(6) 0.4812(3) 0.5431(3) 0.0476(19) Uani 1 1 d . . . . .
H12A H 0.1205 0.4681 0.5077 0.057 Uiso 1 1 calc R . . . .
H12B H 0.0807 0.4657 0.5672 0.057 Uiso 1 1 calc R . . . .
C13A C 0.2723(6) 0.4557(3) 0.5575(3) 0.0368(15) Uani 1 1 d . . . . .
C14A C 0.3021(7) 0.4460(3) 0.6094(3) 0.0435(17) Uani 1 1 d . . . . .
H14A H 0.2413 0.4529 0.6352 0.052 Uiso 1 1 calc R . . . .
C15A C 0.4191(7) 0.4265(3) 0.6228(3) 0.0487(18) Uani 1 1 d . . . . .
H15A H 0.4401 0.4212 0.6583 0.058 Uiso 1 1 calc R . . . .
C16A C 0.5073(7) 0.4144(3) 0.5858(3) 0.054(2) Uani 1 1 d . . . . .
H16A H 0.5877 0.3999 0.5955 0.064 Uiso 1 1 calc R . . . .
C17A C 0.4772(7) 0.4237(4) 0.5351(3) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.5378 0.4162 0.5094 0.080 Uiso 1 1 calc R . . . .
C18A C 0.3589(7) 0.4442(4) 0.5205(3) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.3387 0.4500 0.4850 0.069 Uiso 1 1 calc R . . . .
C19A C 0.2821(5) 0.6566(3) 0.6873(2) 0.0256(12) Uani 1 1 d . . . . .
C20A C 0.1616(5) 0.6540(3) 0.7103(2) 0.0263(12) Uani 1 1 d . . . . .
H20A H 0.1300 0.6166 0.7220 0.032 Uiso 1 1 calc R . . . .
C21A C 0.0898(5) 0.7057(2) 0.7157(2) 0.0247(12) Uani 1 1 d . . . . .
H21A H 0.0079 0.7027 0.7293 0.030 Uiso 1 1 calc R . . . .
C22A C 0.1373(5) 0.7633(2) 0.7010(2) 0.0233(12) Uani 1 1 d . . . . .
C23A C 0.2585(5) 0.7662(2) 0.6809(2) 0.0228(11) Uani 1 1 d . . . . .
H23A H 0.2925 0.8042 0.6718 0.027 Uiso 1 1 calc R . . . .
C24A C 0.3311(5) 0.7137(2) 0.6738(2) 0.0243(12) Uani 1 1 d . . . . .
H24A H 0.4129 0.7167 0.6600 0.029 Uiso 1 1 calc R . . . .
C25A C 0.3535(6) 0.5988(3) 0.6784(2) 0.0336(14) Uani 1 1 d . . . . .
H25A H 0.2910 0.5665 0.6705 0.040 Uiso 1 1 calc R . . . .
C26A C 0.4227(7) 0.5814(3) 0.7285(3) 0.053(2) Uani 1 1 d . . . . .
H26A H 0.4851 0.6122 0.7370 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.4646 0.5426 0.7237 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.3627 0.5782 0.7567 0.080 Uiso 1 1 calc GR . . . .
C27A C 0.4456(6) 0.6010(3) 0.6335(3) 0.0389(15) Uani 1 1 d . . . . .
H27A H 0.4021 0.6149 0.6022 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.4799 0.5608 0.6276 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.5139 0.6288 0.6421 0.058 Uiso 1 1 calc GR . . . .
C28A C 0.0581(6) 0.8187(3) 0.7074(2) 0.0313(13) Uani 1 1 d . . . . .
H28A H 0.0824 0.8488 0.6818 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.0706 0.8350 0.7422 0.047 Uiso 1 1 calc GR . . . .
H28C H -0.0303 0.8082 0.7022 0.047 Uiso 1 1 calc GR . . . .
C29A C -0.1180(5) 0.6782(3) 0.5966(2) 0.0241(12) Uani 1 1 d . . . . .
H29A H -0.1079 0.6360 0.6005 0.029 Uiso 1 1 calc R . . . .
C30A C -0.2279(5) 0.7067(3) 0.5806(2) 0.0320(14) Uani 1 1 d . . . . .
C31A C -0.3477(6) 0.6864(3) 0.5660(2) 0.0407(16) Uani 1 1 d . . . . .
H31A H -0.3674 0.6448 0.5646 0.049 Uiso 1 1 calc R . . . .
C32A C -0.4349(6) 0.7294(4) 0.5538(3) 0.0482(19) Uani 1 1 d . . . . .
H32A H -0.5171 0.7171 0.5444 0.058 Uiso 1 1 calc R . . . .
C33A C -0.4078(6) 0.7898(4) 0.5546(2) 0.0440(18) Uani 1 1 d . . . . .
H33A H -0.4722 0.8176 0.5457 0.053 Uiso 1 1 calc R . . . .
C34A C -0.2926(6) 0.8115(3) 0.5677(2) 0.0375(15) Uani 1 1 d . . . . .
H34A H -0.2743 0.8533 0.5679 0.045 Uiso 1 1 calc R . . . .
C35A C -0.2021(5) 0.7677(3) 0.5809(2) 0.0290(13) Uani 1 1 d . . . . .
Ru1B Ru 0.15453(4) 0.20078(2) 0.62059(2) 0.01656(12) Uani 1 1 d . . . . .
N1B N 0.1483(4) 0.04392(19) 0.70637(19) 0.0272(11) Uani 1 1 d . . . . .
N2B N 0.1226(4) 0.07147(19) 0.66215(18) 0.0240(10) Uani 1 1 d . . . . .
N3B N 0.1505(4) 0.12834(19) 0.67053(17) 0.0198(9) Uani 1 1 d . . . . .
N4B N -0.0655(4) 0.2791(2) 0.65664(19) 0.0293(11) Uani 1 1 d . . . . .
H4B H -0.0201 0.3120 0.6552 0.035 Uiso 1 1 calc R . . . .
N5B N -0.0232(4) 0.2237(2) 0.64692(17) 0.0226(10) Uani 1 1 d . . . . .
C4B C 0.1942(5) 0.1366(2) 0.7196(2) 0.0219(11) Uani 1 1 d . . . . .
C5B C 0.1931(5) 0.0814(3) 0.7429(2) 0.0289(13) Uani 1 1 d . . . . .
H5B H 0.2184 0.0718 0.7773 0.035 Uiso 1 1 calc R . . . .
C6B C 0.2314(5) 0.1981(2) 0.7315(2) 0.0209(11) Uani 1 1 d . . . . .
C7B C 0.2184(4) 0.2379(2) 0.6899(2) 0.0196(11) Uani 1 1 d . . . . .
C8B C 0.2457(5) 0.2982(2) 0.6999(2) 0.0256(12) Uani 1 1 d . . . . .
H8B H 0.2360 0.3270 0.6731 0.031 Uiso 1 1 calc R . . . .
C9B C 0.2867(5) 0.3166(3) 0.7484(2) 0.0335(14) Uani 1 1 d . . . . .
H9B H 0.3039 0.3579 0.7543 0.040 Uiso 1 1 calc R . . . .
C10B C 0.3029(6) 0.2762(3) 0.7882(2) 0.0352(15) Uani 1 1 d . . . . .
H10B H 0.3333 0.2893 0.8210 0.042 Uiso 1 1 calc R . . . .
C11B C 0.2746(5) 0.2166(3) 0.7799(2) 0.0293(13) Uani 1 1 d . . . . .
H11B H 0.2845 0.1882 0.8071 0.035 Uiso 1 1 calc R . . . .
C12B C 0.1480(6) -0.0226(2) 0.7075(3) 0.0349(14) Uani 1 1 d . . . . .
H12C H 0.0801 -0.0380 0.6848 0.042 Uiso 1 1 calc R . . . .
H12D H 0.1326 -0.0368 0.7431 0.042 Uiso 1 1 calc R . . . .
C13B C 0.2723(6) -0.0459(2) 0.6893(3) 0.0331(14) Uani 1 1 d . . . . .
C14B C 0.2904(6) -0.0609(3) 0.6383(3) 0.0400(16) Uani 1 1 d . . . . .
H14B H 0.2228 -0.0588 0.6142 0.048 Uiso 1 1 calc R . . . .
C15B C 0.4085(7) -0.0791(3) 0.6222(3) 0.0482(18) Uani 1 1 d . . . . .
H15B H 0.4203 -0.0905 0.5872 0.058 Uiso 1 1 calc R . . . .
C16B C 0.5084(7) -0.0809(3) 0.6565(4) 0.055(2) Uani 1 1 d . . . . .
H16B H 0.5886 -0.0933 0.6451 0.066 Uiso 1 1 calc R . . . .
C17B C 0.4904(7) -0.0644(3) 0.7075(3) 0.0505(19) Uani 1 1 d . . . . .
H17B H 0.5592 -0.0642 0.7311 0.061 Uiso 1 1 calc R . . . .
C18B C 0.3727(7) -0.0485(3) 0.7242(3) 0.0421(16) Uani 1 1 d . . . . .
H18B H 0.3601 -0.0392 0.7596 0.050 Uiso 1 1 calc R . . . .
C19B C 0.2760(5) 0.1505(3) 0.5673(2) 0.0250(12) Uani 1 1 d . . . . .
C20B C 0.3330(5) 0.2054(2) 0.5809(2) 0.0241(12) Uani 1 1 d . . . . .
H20B H 0.4153 0.2056 0.5951 0.029 Uiso 1 1 calc R . . . .
C21B C 0.2683(5) 0.2601(3) 0.5734(2) 0.0251(12) Uani 1 1 d . . . . .
H21B H 0.3082 0.2967 0.5828 0.030 Uiso 1 1 calc R . . . .
C22B C 0.1473(5) 0.2618(2) 0.5524(2) 0.0235(12) Uani 1 1 d . . . . .
C23B C 0.0903(5) 0.2057(3) 0.5376(2) 0.0262(12) Uani 1 1 d . . . . .
H23B H 0.0083 0.2055 0.5231 0.031 Uiso 1 1 calc R . . . .
C24B C 0.1537(5) 0.1518(3) 0.5442(2) 0.0258(12) Uani 1 1 d . . . . .
H24B H 0.1155 0.1153 0.5334 0.031 Uiso 1 1 calc R . . . .
C25B C 0.3383(6) 0.0903(3) 0.5764(2) 0.0318(14) Uani 1 1 d . . . . .
H25B H 0.2716 0.0613 0.5868 0.038 Uiso 1 1 calc R . . . .
C26B C 0.3934(8) 0.0674(3) 0.5261(3) 0.055(2) Uani 1 1 d . . . . .
H26D H 0.3291 0.0684 0.4988 0.083 Uiso 1 1 calc GR . . . .
H26E H 0.4228 0.0260 0.5309 0.083 Uiso 1 1 calc GR . . . .
H26F H 0.4637 0.0930 0.5162 0.083 Uiso 1 1 calc GR . . . .
C27B C 0.4372(6) 0.0910(3) 0.6197(3) 0.0389(15) Uani 1 1 d . . . . .
H27D H 0.5134 0.1105 0.6073 0.058 Uiso 1 1 calc GR . . . .
H27E H 0.4565 0.0497 0.6302 0.058 Uiso 1 1 calc GR . . . .
H27F H 0.4050 0.1133 0.6494 0.058 Uiso 1 1 calc GR . . . .
C28B C 0.0765(6) 0.3201(3) 0.5463(2) 0.0288(13) Uani 1 1 d . . . . .
H28D H -0.0131 0.3127 0.5508 0.043 Uiso 1 1 calc GR . . . .
H28E H 0.0907 0.3364 0.5116 0.043 Uiso 1 1 calc GR . . . .
H28F H 0.1059 0.3489 0.5723 0.043 Uiso 1 1 calc GR . . . .
C29B C -0.1184(5) 0.1859(2) 0.65318(19) 0.0188(11) Uani 1 1 d . . . . .
H29B H -0.1144 0.1436 0.6485 0.023 Uiso 1 1 calc R . . . .
C30B C -0.2244(5) 0.2177(3) 0.6676(2) 0.0269(12) Uani 1 1 d . . . . .
C31B C -0.3476(5) 0.1994(3) 0.6796(2) 0.0332(14) Uani 1 1 d . . . . .
H31B H -0.3722 0.1584 0.6781 0.040 Uiso 1 1 calc R . . . .
C32B C -0.4287(5) 0.2435(3) 0.6933(2) 0.0365(15) Uani 1 1 d . . . . .
H32B H -0.5120 0.2328 0.7018 0.044 Uiso 1 1 calc R . . . .
C33B C -0.3945(6) 0.3041(3) 0.6952(2) 0.0349(14) Uani 1 1 d . . . . .
H33B H -0.4546 0.3333 0.7052 0.042 Uiso 1 1 calc R . . . .
C34B C -0.2755(5) 0.3224(3) 0.6831(2) 0.0329(14) Uani 1 1 d . . . . .
H34B H -0.2519 0.3635 0.6840 0.040 Uiso 1 1 calc R . . . .
C35B C -0.1903(5) 0.2771(3) 0.6693(2) 0.0257(12) Uani 1 1 d . . . . .
O2 O 0.0166(7) 0.3993(3) 0.6677(4) 0.093(2) Uani 1 1 d . U . . .
H2A H 0.0553 0.4238 0.6887 0.139 Uiso 1 1 d G . . . .
H2B H -0.0389 0.4215 0.6521 0.139 Uiso 1 1 d G . . . .
O3Y O 0.1933(12) 0.5219(5) 0.3349(4) 0.0846(11) Uani 0.628(7) 1 d D . P A 1
O4Y O 0.1533(11) 0.5010(5) 0.4163(4) 0.0846(11) Uani 0.628(7) 1 d D . P A 1
O5Y O 0.2470(11) 0.4381(4) 0.3694(4) 0.0846(11) Uani 0.628(7) 1 d D . P A 1
N6Y N 0.1994(19) 0.4891(6) 0.3739(4) 0.0681(19) Uani 0.628(7) 1 d D U P A 1
O3Z O 0.763(2) 0.4914(9) 0.6645(6) 0.0846(11) Uani 0.372(7) 1 d D . P A 2
O4Z O 0.8724(17) 0.4525(7) 0.6047(6) 0.0846(11) Uani 0.372(7) 1 d D . P A 2
O5Z O 0.7891(18) 0.5372(7) 0.5896(7) 0.0846(11) Uani 0.372(7) 1 d D . P A 2
N6Z N 0.811(3) 0.4966(10) 0.6208(8) 0.0681(19) Uani 0.372(7) 1 d D U P A 2
O7 O 0.1799(11) 0.4421(4) 0.8125(4) 0.0846(11) Uani 0.61 1 d D . P B 1
O8 O 0.1534(11) 0.5360(4) 0.7957(4) 0.0846(11) Uani 0.61 1 d D . P B 1
O6 O 0.1650(11) 0.4683(5) 0.7325(4) 0.0846(11) Uani 0.61 1 d D . P B 1
N7 N 0.1657(11) 0.4828(5) 0.7781(4) 0.0681(19) Uani 0.61 1 d D . P B 1
O10 O 0.0322(16) 0.9896(6) 0.5620(6) 0.0846(11) Uani 0.39 1 d D . P C 1
O9 O -0.0217(16) 0.8998(7) 0.5952(6) 0.0846(11) Uani 0.39 1 d D . P C 1
N8 N 0.0071(16) 0.9332(6) 0.5574(6) 0.0681(19) Uani 0.39 1 d D . P C 1
O11 O 0.0936(16) 0.9142(7) 0.5272(6) 0.0846(11) Uani 0.39 1 d D . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru1A N3A 2.058(4) . ?
Ru1A N5A 2.087(4) . ?
Ru1A C7A 2.077(5) . ?
Ru1A C19A 2.212(5) . ?
Ru1A C20A 2.269(5) . ?
Ru1A C21A 2.240(5) . ?
Ru1A C22A 2.219(5) . ?
Ru1A C23A 2.188(5) . ?
Ru1A C24A 2.188(5) . ?
N1A N2A 1.341(7) . ?
N1A C5A 1.334(9) . ?
N1A C12A 1.464(7) . ?
N2A N3A 1.309(6) . ?
N3A C4A 1.376(7) . ?
N4A N5A 1.333(6) . ?
N4A C35A 1.382(8) . ?
N5A C29A 1.332(7) . ?
C4A C5A 1.386(8) . ?
C4A C6A 1.441(8) . ?
C6A C7A 1.413(8) . ?
C6A C11A 1.394(8) . ?
C7A C8A 1.385(8) . ?
C8A C9A 1.408(9) . ?
C9A C10A 1.372(11) . ?
C10A C11A 1.377(10) . ?
C12A C13A 1.525(9) . ?
C13A C14A 1.392(10) . ?
C13A C18A 1.363(10) . ?
C14A C15A 1.365(10) . ?
C15A C16A 1.376(11) . ?
C16A C17A 1.362(11) . ?
C17A C18A 1.392(10) . ?
C19A C20A 1.426(8) . ?
C19A C24A 1.420(8) . ?
C19A C25A 1.515(8) . ?
C20A C21A 1.391(8) . ?
C21A C22A 1.433(8) . ?
C22A C23A 1.402(8) . ?
C22A C28A 1.505(8) . ?
C23A C24A 1.416(8) . ?
C25A C26A 1.535(9) . ?
C25A C27A 1.530(9) . ?
C29A C30A 1.394(8) . ?
C30A C31A 1.406(8) . ?
C30A C35A 1.386(9) . ?
C31A C32A 1.370(10) . ?
C32A C33A 1.376(11) . ?
C33A C34A 1.362(10) . ?
C34A C35A 1.413(8) . ?
Ru1B N3B 2.067(4) . ?
Ru1B N5B 2.088(4) . ?
Ru1B C7B 2.082(5) . ?
Ru1B C19B 2.208(5) . ?
Ru1B C20B 2.179(5) . ?
Ru1B C21B 2.179(5) . ?
Ru1B C22B 2.226(5) . ?
Ru1B C23B 2.249(5) . ?
Ru1B C24B 2.255(5) . ?
N1B N2B 1.324(7) . ?
N1B C5B 1.345(8) . ?
N1B C12B 1.480(7) . ?
N2B N3B 1.318(6) . ?
N3B C4B 1.360(7) . ?
N4B N5B 1.339(6) . ?
N4B C35B 1.378(7) . ?
N5B C29B 1.332(7) . ?
C4B C5B 1.368(8) . ?
C4B C6B 1.458(7) . ?
C6B C7B 1.398(8) . ?
C6B C11B 1.392(8) . ?
C7B C8B 1.397(7) . ?
C8B C9B 1.385(8) . ?
C9B C10B 1.376(9) . ?
C10B C11B 1.376(9) . ?
C12B C13B 1.506(9) . ?
C13B C14B 1.375(10) . ?
C13B C18B 1.396(9) . ?
C14B C15B 1.394(10) . ?
C15B C16B 1.380(11) . ?
C16B C17B 1.386(11) . ?
C17B C18B 1.380(10) . ?
C19B C20B 1.407(8) . ?
C19B C24B 1.430(8) . ?
C19B C25B 1.515(8) . ?
C20B C21B 1.413(8) . ?
C21B C22B 1.397(8) . ?
C22B C23B 1.441(8) . ?
C22B C28B 1.510(7) . ?
C23B C24B 1.387(8) . ?
C25B C26B 1.521(9) . ?
C25B C27B 1.532(9) . ?
C29B C30B 1.392(8) . ?
C30B C31B 1.415(8) . ?
C30B C35B 1.372(8) . ?
C31B C32B 1.361(9) . ?
C32B C33B 1.398(9) . ?
C33B C34B 1.375(9) . ?
C34B C35B 1.407(8) . ?
O3Y N6Y 1.246(9) . ?
O4Y N6Y 1.235(9) . ?
O5Y N6Y 1.251(9) . ?
O3Z N6Z 1.252(12) . ?
O4Z N6Z 1.255(12) . ?
O5Z N6Z 1.233(12) . ?
O7 N7 1.277(10) . ?
O8 N7 1.276(10) . ?
O6 N7 1.222(10) . ?
O10 N8 1.290(9) . ?
O9 N8 1.269(9) . ?
N8 O11 1.289(10) . ?

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
N3A Ru1A N5A 86.19(17) . . ?
N3A Ru1A C7A 77.7(2) . . ?
N3A Ru1A C19A 91.49(19) . . ?
N3A Ru1A C20A 100.17(19) . . ?
N3A Ru1A C21A 128.51(19) . . ?
N3A Ru1A C22A 165.87(19) . . ?
N3A Ru1A C23A 148.25(19) . . ?
N3A Ru1A C24A 112.15(19) . . ?
N5A Ru1A C19A 150.57(19) . . ?
N5A Ru1A C20A 114.62(19) . . ?
N5A Ru1A C21A 92.12(19) . . ?
N5A Ru1A C22A 95.22(19) . . ?
N5A Ru1A C23A 123.68(19) . . ?
N5A Ru1A C24A 161.4(2) . . ?
C7A Ru1A N5A 84.53(19) . . ?
C7A Ru1A C19A 123.6(2) . . ?
C7A Ru1A C20A 160.7(2) . . ?
C7A Ru1A C21A 153.4(2) . . ?
C7A Ru1A C22A 116.4(2) . . ?
C7A Ru1A C23A 93.5(2) . . ?
C7A Ru1A C24A 96.2(2) . . ?
C19A Ru1A C20A 37.1(2) . . ?
C19A Ru1A C21A 66.7(2) . . ?
C19A Ru1A C22A 80.4(2) . . ?
C21A Ru1A C20A 35.9(2) . . ?
C22A Ru1A C20A 66.4(2) . . ?
C22A Ru1A C21A 37.5(2) . . ?
C23A Ru1A C19A 67.9(2) . . ?
C23A Ru1A C20A 78.2(2) . . ?
C23A Ru1A C21A 66.6(2) . . ?
C23A Ru1A C22A 37.1(2) . . ?
C24A Ru1A C19A 37.7(2) . . ?
C24A Ru1A C20A 66.5(2) . . ?
C24A Ru1A C21A 78.9(2) . . ?
C24A Ru1A C22A 67.8(2) . . ?
C24A Ru1A C23A 37.8(2) . . ?
N2A N1A C12A 118.4(6) . . ?
C5A N1A N2A 112.5(5) . . ?
C5A N1A C12A 128.2(6) . . ?
N3A N2A N1A 105.3(5) . . ?
N2A N3A Ru1A 131.1(4) . . ?
N2A N3A C4A 111.4(5) . . ?
C4A N3A Ru1A 117.4(4) . . ?
N5A N4A C35A 110.5(5) . . ?
N4A N5A Ru1A 125.6(4) . . ?
C29A N5A Ru1A 126.6(4) . . ?
C29A N5A N4A 107.7(5) . . ?
N3A C4A C5A 105.3(5) . . ?
N3A C4A C6A 115.1(5) . . ?
C5A C4A C6A 139.6(6) . . ?
N1A C5A C4A 105.5(5) . . ?
C7A C6A C4A 113.7(5) . . ?
C11A C6A C4A 125.0(6) . . ?
C11A C6A C7A 121.3(6) . . ?
C6A C7A Ru1A 116.1(4) . . ?
C8A C7A Ru1A 126.6(4) . . ?
C8A C7A C6A 117.3(5) . . ?
C7A C8A C9A 120.7(6) . . ?
C10A C9A C8A 120.9(6) . . ?
C9A C10A C11A 119.5(6) . . ?
C10A C11A C6A 120.2(6) . . ?
N1A C12A C13A 110.1(5) . . ?
C14A C13A C12A 119.2(6) . . ?
C18A C13A C12A 120.9(7) . . ?
C18A C13A C14A 119.9(6) . . ?
C15A C14A C13A 119.6(7) . . ?
C14A C15A C16A 121.2(7) . . ?
C17A C16A C15A 118.9(7) . . ?
C16A C17A C18A 121.0(8) . . ?
C13A C18A C17A 119.5(8) . . ?
C20A C19A Ru1A 73.6(3) . . ?
C20A C19A C25A 119.2(5) . . ?
C24A C19A Ru1A 70.2(3) . . ?
C24A C19A C20A 118.5(5) . . ?
C24A C19A C25A 122.4(5) . . ?
C25A C19A Ru1A 127.7(4) . . ?
C19A C20A Ru1A 69.3(3) . . ?
C21A C20A Ru1A 70.9(3) . . ?
C21A C20A C19A 120.6(5) . . ?
C20A C21A Ru1A 73.2(3) . . ?
C20A C21A C22A 121.1(5) . . ?
C22A C21A Ru1A 70.4(3) . . ?
C21A C22A Ru1A 72.1(3) . . ?
C21A C22A C28A 120.2(5) . . ?
C23A C22A Ru1A 70.3(3) . . ?
C23A C22A C21A 118.1(5) . . ?
C23A C22A C28A 121.7(5) . . ?
C28A C22A Ru1A 129.0(4) . . ?
C22A C23A Ru1A 72.6(3) . . ?
C22A C23A C24A 121.3(5) . . ?
C24A C23A Ru1A 71.1(3) . . ?
C19A C24A Ru1A 72.1(3) . . ?
C23A C24A Ru1A 71.1(3) . . ?
C23A C24A C19A 120.2(5) . . ?
C19A C25A C26A 108.9(5) . . ?
C19A C25A C27A 114.7(5) . . ?
C27A C25A C26A 109.8(5) . . ?
N5A C29A C30A 109.7(5) . . ?
C29A C30A C31A 134.1(6) . . ?
C35A C30A C29A 106.2(5) . . ?
C35A C30A C31A 119.8(6) . . ?
C32A C31A C30A 116.9(7) . . ?
C31A C32A C33A 122.5(6) . . ?
C34A C33A C32A 122.7(6) . . ?
C33A C34A C35A 115.4(7) . . ?
N4A C35A C30A 105.9(5) . . ?
N4A C35A C34A 131.4(6) . . ?
C30A C35A C34A 122.7(6) . . ?
N3B Ru1B N5B 87.77(17) . . ?
N3B Ru1B C7B 77.30(18) . . ?
N3B Ru1B C19B 90.66(18) . . ?
N3B Ru1B C20B 110.84(18) . . ?
N3B Ru1B C21B 147.02(19) . . ?
N3B Ru1B C22B 165.98(19) . . ?
N3B Ru1B C23B 128.75(19) . . ?
N3B Ru1B C24B 99.80(19) . . ?
N5B Ru1B C19B 150.5(2) . . ?
N5B Ru1B C20B 161.19(19) . . ?
N5B Ru1B C21B 123.39(19) . . ?
N5B Ru1B C22B 94.93(18) . . ?
N5B Ru1B C23B 91.75(19) . . ?
N5B Ru1B C24B 114.15(19) . . ?
C7B Ru1B N5B 85.01(18) . . ?
C7B Ru1B C19B 123.3(2) . . ?
C7B Ru1B C20B 96.1(2) . . ?
C7B Ru1B C21B 93.6(2) . . ?
C7B Ru1B C22B 116.6(2) . . ?
C7B Ru1B C23B 153.7(2) . . ?
C7B Ru1B C24B 160.7(2) . . ?
C19B Ru1B C22B 80.2(2) . . ?
C19B Ru1B C23B 66.7(2) . . ?
C19B Ru1B C24B 37.4(2) . . ?
C20B Ru1B C19B 37.4(2) . . ?
C20B Ru1B C21B 37.8(2) . . ?
C20B Ru1B C22B 67.7(2) . . ?
C20B Ru1B C23B 78.9(2) . . ?
C20B Ru1B C24B 66.7(2) . . ?
C21B Ru1B C19B 67.8(2) . . ?
C21B Ru1B C22B 37.0(2) . . ?
C21B Ru1B C23B 66.6(2) . . ?
C21B Ru1B C24B 78.4(2) . . ?
C22B Ru1B C23B 37.6(2) . . ?
C22B Ru1B C24B 66.5(2) . . ?
C23B Ru1B C24B 35.9(2) . . ?
N2B N1B C5B 112.8(4) . . ?
N2B N1B C12B 118.7(5) . . ?
C5B N1B C12B 127.4(5) . . ?
N3B N2B N1B 105.0(4) . . ?
N2B N3B Ru1B 130.8(4) . . ?
N2B N3B C4B 111.0(4) . . ?
C4B N3B Ru1B 117.9(3) . . ?
N5B N4B C35B 110.1(5) . . ?
N4B N5B Ru1B 126.6(4) . . ?
C29B N5B Ru1B 125.7(4) . . ?
C29B N5B N4B 107.4(4) . . ?
N3B C4B C5B 106.6(5) . . ?
N3B C4B C6B 114.5(5) . . ?
C5B C4B C6B 138.9(5) . . ?
N1B C5B C4B 104.6(5) . . ?
C7B C6B C4B 114.0(5) . . ?
C11B C6B C4B 123.7(5) . . ?
C11B C6B C7B 122.3(5) . . ?
C6B C7B Ru1B 116.1(4) . . ?
C8B C7B Ru1B 127.3(4) . . ?
C8B C7B C6B 116.6(5) . . ?
C9B C8B C7B 121.0(6) . . ?
C10B C9B C8B 121.3(6) . . ?
C9B C10B C11B 119.1(6) . . ?
C10B C11B C6B 119.7(6) . . ?
N1B C12B C13B 109.6(5) . . ?
C14B C13B C12B 121.1(6) . . ?
C14B C13B C18B 119.6(6) . . ?
C18B C13B C12B 119.1(6) . . ?
C13B C14B C15B 119.7(7) . . ?
C16B C15B C14B 120.9(7) . . ?
C15B C16B C17B 119.3(7) . . ?
C18B C17B C16B 120.2(7) . . ?
C17B C18B C13B 120.3(7) . . ?
C20B C19B Ru1B 70.2(3) . . ?
C20B C19B C24B 118.5(5) . . ?
C20B C19B C25B 122.7(5) . . ?
C24B C19B Ru1B 73.1(3) . . ?
C24B C19B C25B 118.7(5) . . ?
C25B C19B Ru1B 127.8(4) . . ?
C19B C20B Ru1B 72.4(3) . . ?
C19B C20B C21B 120.3(5) . . ?
C21B C20B Ru1B 71.1(3) . . ?
C20B C21B Ru1B 71.1(3) . . ?
C22B C21B Ru1B 73.3(3) . . ?
C22B C21B C20B 121.7(5) . . ?
C21B C22B Ru1B 69.7(3) . . ?
C21B C22B C23B 117.9(5) . . ?
C21B C22B C28B 121.7(5) . . ?
C23B C22B Ru1B 72.1(3) . . ?
C23B C22B C28B 120.4(5) . . ?
C28B C22B Ru1B 128.4(4) . . ?
C22B C23B Ru1B 70.3(3) . . ?
C24B C23B Ru1B 72.3(3) . . ?
C24B C23B C22B 120.8(5) . . ?
C19B C24B Ru1B 69.5(3) . . ?
C23B C24B Ru1B 71.8(3) . . ?
C23B C24B C19B 120.8(5) . . ?
C19B C25B C26B 109.7(5) . . ?
C19B C25B C27B 113.8(5) . . ?
C26B C25B C27B 111.0(5) . . ?
N5B C29B C30B 109.7(5) . . ?
C29B C30B C31B 132.4(6) . . ?
C35B C30B C29B 106.4(5) . . ?
C35B C30B C31B 121.2(5) . . ?
C32B C31B C30B 116.5(6) . . ?
C31B C32B C33B 122.7(6) . . ?
C34B C33B C32B 121.2(6) . . ?
C33B C34B C35B 116.7(6) . . ?
N4B C35B C34B 131.9(6) . . ?
C30B C35B N4B 106.4(5) . . ?
C30B C35B C34B 121.7(5) . . ?
O3Y N6Y O5Y 118.3(9) . . ?
O4Y N6Y O3Y 125.1(10) . . ?
O4Y N6Y O5Y 116.4(9) . . ?
O3Z N6Z O4Z 116.5(13) . . ?
O5Z N6Z O3Z 125.7(14) . . ?
O5Z N6Z O4Z 116.9(12) . . ?
O8 N7 O7 114.9(9) . . ?
O6 N7 O7 119.0(10) . . ?
O6 N7 O8 126.1(10) . . ?
O9 N8 O10 123.6(12) . . ?
O9 N8 O11 117.2(12) . . ?
O11 N8 O10 103.0(10) . . ?

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
Ru1A N3A C4A C5A 178.5(3) . . . . ?
Ru1A N3A C4A C6A -1.9(6) . . . . ?
Ru1A N5A C29A C30A 177.4(4) . . . . ?
Ru1A C7A C8A C9A 179.9(4) . . . . ?
Ru1A C19A C20A C21A -51.0(5) . . . . ?
Ru1A C19A C24A C23A 54.5(4) . . . . ?
Ru1A C19A C25A C26A -175.0(5) . . . . ?
Ru1A C19A C25A C27A 61.5(7) . . . . ?
Ru1A C20A C21A C22A -53.7(5) . . . . ?
Ru1A C21A C22A C23A -54.9(4) . . . . ?
Ru1A C21A C22A C28A 125.2(5) . . . . ?
Ru1A C22A C23A C24A -54.0(4) . . . . ?
Ru1A C23A C24A C19A -55.0(4) . . . . ?
N1A N2A N3A Ru1A -178.3(3) . . . . ?
N1A N2A N3A C4A -0.8(6) . . . . ?
N1A C12A C13A C14A 86.1(8) . . . . ?
N1A C12A C13A C18A -91.9(8) . . . . ?
N2A N1A C5A C4A -0.3(6) . . . . ?
N2A N1A C12A C13A -85.3(7) . . . . ?
N2A N3A C4A C5A 0.6(6) . . . . ?
N2A N3A C4A C6A -179.8(4) . . . . ?
N3A C4A C5A N1A -0.2(6) . . . . ?
N3A C4A C6A C7A 0.4(7) . . . . ?
N3A C4A C6A C11A -179.8(5) . . . . ?
N4A N5A C29A C30A 0.5(6) . . . . ?
N5A N4A C35A C30A -0.5(6) . . . . ?
N5A N4A C35A C34A 179.0(6) . . . . ?
N5A C29A C30A C31A 179.6(6) . . . . ?
N5A C29A C30A C35A -0.8(6) . . . . ?
C4A C6A C7A Ru1A 1.3(6) . . . . ?
C4A C6A C7A C8A -176.9(5) . . . . ?
C4A C6A C11A C10A 178.6(5) . . . . ?
C5A N1A N2A N3A 0.7(6) . . . . ?
C5A N1A C12A C13A 83.4(8) . . . . ?
C5A C4A C6A C7A 179.7(6) . . . . ?
C5A C4A C6A C11A -0.5(11) . . . . ?
C6A C4A C5A N1A -179.6(6) . . . . ?
C6A C7A C8A C9A -2.2(8) . . . . ?
C7A C6A C11A C10A -1.6(9) . . . . ?
C7A C8A C9A C10A -0.7(9) . . . . ?
C8A C9A C10A C11A 2.5(10) . . . . ?
C9A C10A C11A C6A -1.3(9) . . . . ?
C11A C6A C7A Ru1A -178.5(4) . . . . ?
C11A C6A C7A C8A 3.3(8) . . . . ?
C12A N1A N2A N3A 171.1(5) . . . . ?
C12A N1A C5A C4A -169.6(5) . . . . ?
C12A C13A C14A C15A -176.2(6) . . . . ?
C12A C13A C18A C17A 176.8(7) . . . . ?
C13A C14A C15A C16A -2.1(11) . . . . ?
C14A C13A C18A C17A -1.2(12) . . . . ?
C14A C15A C16A C17A 1.7(12) . . . . ?
C15A C16A C17A C18A -1.0(14) . . . . ?
C16A C17A C18A C13A 0.8(14) . . . . ?
C18A C13A C14A C15A 1.8(10) . . . . ?
C19A C20A C21A Ru1A 50.3(5) . . . . ?
C19A C20A C21A C22A -3.5(8) . . . . ?
C20A C19A C24A Ru1A -57.6(5) . . . . ?
C20A C19A C24A C23A -3.1(8) . . . . ?
C20A C19A C25A C26A -83.6(7) . . . . ?
C20A C19A C25A C27A 152.8(5) . . . . ?
C20A C21A C22A Ru1A 55.0(5) . . . . ?
C20A C21A C22A C23A 0.1(8) . . . . ?
C20A C21A C22A C28A -179.8(5) . . . . ?
C21A C22A C23A Ru1A 55.8(4) . . . . ?
C21A C22A C23A C24A 1.7(8) . . . . ?
C22A C23A C24A Ru1A 54.7(5) . . . . ?
C22A C23A C24A C19A -0.2(8) . . . . ?
C24A C19A C20A Ru1A 55.9(4) . . . . ?
C24A C19A C20A C21A 4.9(8) . . . . ?
C24A C19A C25A C26A 96.0(7) . . . . ?
C24A C19A C25A C27A -27.5(8) . . . . ?
C25A C19A C20A Ru1A -124.5(5) . . . . ?
C25A C19A C20A C21A -175.4(5) . . . . ?
C25A C19A C24A Ru1A 122.8(5) . . . . ?
C25A C19A C24A C23A 177.3(5) . . . . ?
C28A C22A C23A Ru1A -124.4(5) . . . . ?
C28A C22A C23A C24A -178.4(5) . . . . ?
C29A C30A C31A C32A 178.1(6) . . . . ?
C29A C30A C35A N4A 0.8(6) . . . . ?
C29A C30A C35A C34A -178.7(5) . . . . ?
C30A C31A C32A C33A 1.2(10) . . . . ?
C31A C30A C35A N4A -179.5(5) . . . . ?
C31A C30A C35A C34A 1.0(9) . . . . ?
C31A C32A C33A C34A -0.1(11) . . . . ?
C32A C33A C34A C35A -0.5(9) . . . . ?
C33A C34A C35A N4A -179.3(6) . . . . ?
C33A C34A C35A C30A 0.1(9) . . . . ?
C35A N4A N5A Ru1A -176.9(3) . . . . ?
C35A N4A N5A C29A 0.0(6) . . . . ?
C35A C30A C31A C32A -1.5(9) . . . . ?
Ru1B N3B C4B C5B -174.1(3) . . . . ?
Ru1B N3B C4B C6B 3.9(6) . . . . ?
Ru1B N5B C29B C30B -175.6(4) . . . . ?
Ru1B C7B C8B C9B 179.4(4) . . . . ?
Ru1B C19B C20B C21B -54.7(4) . . . . ?
Ru1B C19B C24B C23B 52.4(5) . . . . ?
Ru1B C19B C25B C26B 169.7(5) . . . . ?
Ru1B C19B C25B C27B -65.2(7) . . . . ?
Ru1B C20B C21B C22B -55.4(5) . . . . ?
Ru1B C21B C22B C23B -55.5(4) . . . . ?
Ru1B C21B C22B C28B 123.4(5) . . . . ?
Ru1B C22B C23B C24B -54.0(5) . . . . ?
Ru1B C23B C24B C19B -51.4(5) . . . . ?
N1B N2B N3B Ru1B 173.4(3) . . . . ?
N1B N2B N3B C4B 0.4(5) . . . . ?
N1B C12B C13B C14B -93.6(7) . . . . ?
N1B C12B C13B C18B 82.2(7) . . . . ?
N2B N1B C5B C4B 0.6(6) . . . . ?
N2B N1B C12B C13B 83.3(6) . . . . ?
N2B N3B C4B C5B 0.0(6) . . . . ?
N2B N3B C4B C6B 178.0(4) . . . . ?
N3B C4B C5B N1B -0.3(6) . . . . ?
N3B C4B C6B C7B -1.4(6) . . . . ?
N3B C4B C6B C11B 177.8(5) . . . . ?
N4B N5B C29B C30B -0.4(6) . . . . ?
N5B N4B C35B C30B 0.7(6) . . . . ?
N5B N4B C35B C34B 179.0(6) . . . . ?
N5B C29B C30B C31B -178.9(6) . . . . ?
N5B C29B C30B C35B 0.8(6) . . . . ?
C4B C6B C7B Ru1B -1.6(6) . . . . ?
C4B C6B C7B C8B 176.4(4) . . . . ?
C4B C6B C11B C10B -177.4(5) . . . . ?
C5B N1B N2B N3B -0.6(6) . . . . ?
C5B N1B C12B C13B -83.9(7) . . . . ?
C5B C4B C6B C7B 175.6(6) . . . . ?
C5B C4B C6B C11B -5.1(10) . . . . ?
C6B C4B C5B N1B -177.5(6) . . . . ?
C6B C7B C8B C9B 1.7(7) . . . . ?
C7B C6B C11B C10B 1.7(8) . . . . ?
C7B C8B C9B C10B 0.5(8) . . . . ?
C8B C9B C10B C11B -1.8(9) . . . . ?
C9B C10B C11B C6B 0.6(8) . . . . ?
C11B C6B C7B Ru1B 179.2(4) . . . . ?
C11B C6B C7B C8B -2.9(7) . . . . ?
C12B N1B N2B N3B -169.6(5) . . . . ?
C12B N1B C5B C4B 168.4(5) . . . . ?
C12B C13B C14B C15B 176.5(5) . . . . ?
C12B C13B C18B C17B -174.1(6) . . . . ?
C13B C14B C15B C16B -1.7(10) . . . . ?
C14B C13B C18B C17B 1.7(9) . . . . ?
C14B C15B C16B C17B 0.2(11) . . . . ?
C15B C16B C17B C18B 2.2(11) . . . . ?
C16B C17B C18B C13B -3.2(10) . . . . ?
C18B C13B C14B C15B 0.7(9) . . . . ?
C19B C20B C21B Ru1B 55.3(4) . . . . ?
C19B C20B C21B C22B -0.1(8) . . . . ?
C20B C19B C24B Ru1B -55.3(4) . . . . ?
C20B C19B C24B C23B -2.9(8) . . . . ?
C20B C19B C25B C26B -101.0(7) . . . . ?
C20B C19B C25B C27B 24.1(8) . . . . ?
C20B C21B C22B Ru1B 54.3(5) . . . . ?
C20B C21B C22B C23B -1.2(8) . . . . ?
C20B C21B C22B C28B 177.7(5) . . . . ?
C21B C22B C23B Ru1B 54.3(4) . . . . ?
C21B C22B C23B C24B 0.4(8) . . . . ?
C22B C23B C24B Ru1B 53.1(5) . . . . ?
C22B C23B C24B C19B 1.7(8) . . . . ?
C24B C19B C20B Ru1B 56.8(4) . . . . ?
C24B C19B C20B C21B 2.1(8) . . . . ?
C24B C19B C25B C26B 79.4(7) . . . . ?
C24B C19B C25B C27B -155.5(5) . . . . ?
C25B C19B C20B Ru1B -122.8(5) . . . . ?
C25B C19B C20B C21B -177.5(5) . . . . ?
C25B C19B C24B Ru1B 124.3(5) . . . . ?
C25B C19B C24B C23B 176.7(5) . . . . ?
C28B C22B C23B Ru1B -124.5(5) . . . . ?
C28B C22B C23B C24B -178.5(5) . . . . ?
C29B C30B C31B C32B 178.9(6) . . . . ?
C29B C30B C35B N4B -0.9(6) . . . . ?
C29B C30B C35B C34B -179.4(5) . . . . ?
C30B C31B C32B C33B 0.5(9) . . . . ?
C31B C30B C35B N4B 178.9(5) . . . . ?
C31B C30B C35B C34B 0.3(9) . . . . ?
C31B C32B C33B C34B 0.2(10) . . . . ?
C32B C33B C34B C35B -0.7(9) . . . . ?
C33B C34B C35B N4B -177.7(6) . . . . ?
C33B C34B C35B C30B 0.4(9) . . . . ?
C35B N4B N5B Ru1B 175.0(4) . . . . ?
C35B N4B N5B C29B -0.2(6) . . . . ?
C35B C30B C31B C32B -0.8(9) . . . . ?




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_baha118_p-1
_database_code_depnum_ccdc_archive 'CCDC 1575669'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-02-27 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-3
_chemical_name_systematic        
"[(\?S-(Methylsulfanyl)methane)(1-benzyl-4-(2'-\?C)-phenyl-1,2,3-(3-\?N)-triazolato)(\?6-p-cymene)ruthenium(II)] nitrate"
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H32 N3 Ru S, N O3'
_chemical_formula_sum            'C27 H32 N4 O3 Ru S'
_chemical_formula_weight         593.69
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8204(5)
_cell_length_b                   11.5773(6)
_cell_length_c                   15.0588(9)
_cell_angle_alpha                98.178(2)
_cell_angle_beta                 107.253(2)
_cell_angle_gamma                113.792(2)
_cell_volume                     1427.31(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.078
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0716 before and 0.0438 after correction. 
The Ratio of minimum to maximum transmission is 0.8645. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39743
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         2.326
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7885
_reflns_number_total             8364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0482P)²+1.1984P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          
;_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
2. Others
 Fixed Sof: O3A(0.67) O3B(0.33)
3.a Ternary CH refined with riding coordinates:
 C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C23(H23), C24(H24), C18(H18), C20(H20), C16(H16), C15(H15),
 C17(H17), C21(H21), C8(H8), C9(H9), C11(H11), C10(H10)
3.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)

_smtbx_masks_special_details      ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.605 0.000 0.500 140.7 34.5 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 0.54205(2) 0.63584(2) 0.74651(2) 0.01243(5) Uani 1 1 d . . . . .
S1 S 0.37531(5) 0.58340(4) 0.58151(3) 0.01794(8) Uani 1 1 d . . . . .
N3 N 0.58549(17) 0.82932(13) 0.76764(10) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.51054(18) 0.88975(14) 0.79694(11) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.59314(19) 1.01569(14) 0.79917(11) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.0631(2) 0.58894(17) 0.34511(11) 0.0310(3) Uani 1 1 d . . . . .
C13 C 0.6710(2) 1.19778(17) 0.93988(13) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.6948(2) 1.13733(18) 1.01287(14) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.6349 1.0441 0.9980 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7191(2) 1.03681(17) 0.77303(13) 0.0197(3) Uani 1 1 d . . . . .
H5 H 0.7945 1.1177 0.7697 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7376(2) 0.71897(17) 0.70719(12) 0.0160(3) Uani 1 1 d . . . . .
C23 C 0.3436(2) 0.50044(18) 0.78805(13) 0.0196(3) Uani 1 1 d . . . . .
H23 H 0.2315 0.4750 0.7669 0.023 Uiso 1 1 calc R . . . .
C19 C 0.6257(2) 0.65217(17) 0.90372(12) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.7142(2) 0.91514(16) 0.75217(12) 0.0159(3) Uani 1 1 d . . . . .
C6 C 0.8017(2) 0.85647(18) 0.71786(12) 0.0179(3) Uani 1 1 d . . . . .
C24 C 0.4559(2) 0.61261(17) 0.86732(12) 0.0174(3) Uani 1 1 d . . . . .
H24 H 0.4189 0.6643 0.8981 0.021 Uiso 1 1 calc R . . . .
C18 C 0.7592(2) 1.33442(18) 0.96251(14) 0.0225(3) Uani 1 1 d . . . . .
H18 H 0.7443 1.3760 0.9131 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6777(2) 0.57429(18) 0.85560(13) 0.0194(3) Uani 1 1 d . . . . .
H20 H 0.7893 0.5978 0.8785 0.023 Uiso 1 1 calc R . . . .
C16 C 0.8928(2) 1.3500(2) 1.12969(14) 0.0234(4) Uani 1 1 d . . . . .
H16 H 0.9680 1.4018 1.1943 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7401(2) 0.77408(19) 0.99058(13) 0.0231(3) Uani 1 1 d . . . . .
H25 H 0.7087 0.8447 0.9799 0.028 Uiso 1 1 calc R . . . .
C22 C 0.3981(2) 0.42405(17) 0.73882(13) 0.0209(3) Uani 1 1 d . . . . .
C12 C 0.5516(2) 1.11539(18) 0.83706(14) 0.0234(4) Uani 1 1 d . . . . .
H12A H 0.4413 1.0709 0.8364 0.028 Uiso 1 1 calc R . . . .
H12B H 0.5525 1.1735 0.7947 0.028 Uiso 1 1 calc R . . . .
C15 C 0.8060(3) 1.2133(2) 1.10717(14) 0.0251(4) Uani 1 1 d . . . . .
H15 H 0.8227 1.1716 1.1564 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8692(2) 1.41055(18) 1.05727(15) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.9281 1.5039 1.0724 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5649(2) 0.46089(18) 0.77316(14) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.6019 0.4101 0.7413 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8105(2) 0.6544(2) 0.66875(13) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.7719 0.5623 0.6603 0.026 Uiso 1 1 calc R . . . .
N4 N 0.1121(2) 0.66703(16) 0.29993(14) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.2282(3) 0.68287(19) 0.27816(15) 0.0415(4) Uani 1 1 d . . . . .
C30 C 0.4669(2) 0.6948(2) 0.51934(14) 0.0254(4) Uani 1 1 d . . . . .
H30A H 0.5074 0.7863 0.5574 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.3863 0.6755 0.4548 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.5570 0.6832 0.5121 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.2185(2) 0.6262(2) 0.58328(15) 0.0267(4) Uani 1 1 d . . . . .
H29A H 0.1500 0.5675 0.6107 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.1526 0.6163 0.5167 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.2677 0.7182 0.6235 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.9388(3) 0.7228(2) 0.64265(16) 0.0315(4) Uani 1 1 d . . . . .
H9 H 0.9851 0.6763 0.6159 0.038 Uiso 1 1 calc R . . . .
C11 C 0.9311(2) 0.9255(2) 0.69303(15) 0.0280(4) Uani 1 1 d . . . . .
H11 H 0.9718 1.0178 0.7019 0.034 Uiso 1 1 calc R . . . .
C28 C 0.2768(3) 0.3055(2) 0.65199(16) 0.0328(5) Uani 1 1 d . . . . .
H28A H 0.1966 0.3262 0.6114 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.2223 0.2307 0.6742 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.3322 0.2821 0.6138 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.9164(3) 0.8278(2) 1.00370(17) 0.0333(5) Uani 1 1 d . . . . .
H26A H 0.9545 0.7649 1.0219 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.9819 0.9129 1.0552 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.9264 0.8402 0.9425 0.050 Uiso 1 1 calc GR . . . .
O3A O 0.0263(3) 0.7125(2) 0.2505(2) 0.0331(5) Uani 0.67 1 d . . P A 1
C10 C 1.0000(3) 0.8575(3) 0.65505(18) 0.0357(5) Uani 1 1 d . . . . .
H10 H 1.0883 0.9030 0.6377 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7171(3) 0.7437(3) 1.08282(15) 0.0364(5) Uani 1 1 d . . . . .
H27A H 0.6024 0.7075 1.0719 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.7804 0.8253 1.1377 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.7538 0.6789 1.0977 0.055 Uiso 1 1 calc GR . . . .
O3B O 0.0798(6) 0.7648(4) 0.3298(4) 0.0306(10) Uani 0.33 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.3620(4) . ?
Ru1 N3 2.0607(13) . ?
Ru1 C7 2.0761(17) . ?
Ru1 C23 2.2770(18) . ?
Ru1 C19 2.2156(17) . ?
Ru1 C24 2.2283(17) . ?
Ru1 C20 2.1867(16) . ?
Ru1 C22 2.2471(17) . ?
Ru1 C21 2.2043(17) . ?
S1 C30 1.805(2) . ?
S1 C29 1.804(2) . ?
N3 N2 1.3214(19) . ?
N3 C4 1.366(2) . ?
N2 N1 1.342(2) . ?
N1 C5 1.348(2) . ?
N1 C12 1.468(2) . ?
O1 N4 1.237(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.391(2) . ?
C13 C12 1.511(3) . ?
C14 C15 1.390(3) . ?
C5 C4 1.377(2) . ?
C7 C6 1.419(2) . ?
C7 C8 1.400(2) . ?
C23 C24 1.397(3) . ?
C23 C22 1.432(3) . ?
C19 C24 1.435(2) . ?
C19 C20 1.416(2) . ?
C19 C25 1.513(3) . ?
C4 C6 1.450(2) . ?
C6 C11 1.393(3) . ?
C18 C17 1.393(3) . ?
C20 C21 1.428(3) . ?
C16 C15 1.391(3) . ?
C16 C17 1.390(3) . ?
C25 C26 1.523(3) . ?
C25 C27 1.538(3) . ?
C22 C21 1.416(3) . ?
C22 C28 1.503(3) . ?
C8 C9 1.396(3) . ?
N4 O2 1.230(2) . ?
N4 O3A 1.280(3) . ?
N4 O3B 1.347(4) . ?
C9 C10 1.386(4) . ?
C11 C10 1.391(3) . ?

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
N3 Ru1 S1 89.73(4) . . ?
N3 Ru1 C7 77.52(6) . . ?
N3 Ru1 C23 117.08(6) . . ?
N3 Ru1 C19 94.87(6) . . ?
N3 Ru1 C24 93.64(6) . . ?
N3 Ru1 C20 122.35(6) . . ?
N3 Ru1 C22 153.30(7) . . ?
N3 Ru1 C21 160.28(7) . . ?
C7 Ru1 S1 86.90(5) . . ?
C7 Ru1 C23 165.05(7) . . ?
C7 Ru1 C19 110.63(7) . . ?
C7 Ru1 C24 147.00(7) . . ?
C7 Ru1 C20 90.66(7) . . ?
C7 Ru1 C22 128.92(7) . . ?
C7 Ru1 C21 98.65(7) . . ?
C23 Ru1 S1 95.94(5) . . ?
C19 Ru1 S1 162.44(5) . . ?
C19 Ru1 C23 66.90(7) . . ?
C19 Ru1 C24 37.67(6) . . ?
C19 Ru1 C22 79.92(7) . . ?
C24 Ru1 S1 125.21(5) . . ?
C24 Ru1 C23 36.10(7) . . ?
C24 Ru1 C22 66.23(7) . . ?
C20 Ru1 S1 146.47(5) . . ?
C20 Ru1 C23 78.85(7) . . ?
C20 Ru1 C19 37.51(6) . . ?
C20 Ru1 C24 67.10(6) . . ?
C20 Ru1 C22 67.49(7) . . ?
C20 Ru1 C21 37.95(7) . . ?
C22 Ru1 S1 88.37(5) . . ?
C22 Ru1 C23 36.89(7) . . ?
C21 Ru1 S1 109.51(5) . . ?
C21 Ru1 C23 66.55(7) . . ?
C21 Ru1 C19 68.11(7) . . ?
C21 Ru1 C24 79.01(6) . . ?
C21 Ru1 C22 37.08(7) . . ?
C30 S1 Ru1 113.88(7) . . ?
C29 S1 Ru1 105.81(7) . . ?
C29 S1 C30 99.24(10) . . ?
N2 N3 Ru1 130.81(11) . . ?
N2 N3 C4 111.27(13) . . ?
C4 N3 Ru1 117.90(11) . . ?
N3 N2 N1 104.64(14) . . ?
N2 N1 C5 112.83(14) . . ?
N2 N1 C12 119.71(16) . . ?
C5 N1 C12 127.15(16) . . ?
C14 C13 C12 120.30(16) . . ?
C18 C13 C14 119.41(17) . . ?
C18 C13 C12 120.28(16) . . ?
C15 C14 C13 120.16(17) . . ?
N1 C5 C4 104.62(15) . . ?
C6 C7 Ru1 116.17(12) . . ?
C8 C7 Ru1 127.52(14) . . ?
C8 C7 C6 116.28(16) . . ?
C24 C23 Ru1 70.05(10) . . ?
C24 C23 C22 119.65(16) . . ?
C22 C23 Ru1 70.42(10) . . ?
C24 C19 Ru1 71.64(9) . . ?
C24 C19 C25 119.07(16) . . ?
C20 C19 Ru1 70.13(10) . . ?
C20 C19 C24 117.75(16) . . ?
C20 C19 C25 123.18(16) . . ?
C25 C19 Ru1 129.12(12) . . ?
N3 C4 C5 106.63(15) . . ?
N3 C4 C6 115.01(14) . . ?
C5 C4 C6 138.33(17) . . ?
C7 C6 C4 113.31(15) . . ?
C11 C6 C7 122.73(17) . . ?
C11 C6 C4 123.90(17) . . ?
C23 C24 Ru1 73.85(10) . . ?
C23 C24 C19 122.03(16) . . ?
C19 C24 Ru1 70.68(9) . . ?
C13 C18 C17 120.36(17) . . ?
C19 C20 Ru1 72.35(9) . . ?
C19 C20 C21 121.00(16) . . ?
C21 C20 Ru1 71.69(10) . . ?
C17 C16 C15 119.76(18) . . ?
C19 C25 C26 113.56(17) . . ?
C19 C25 C27 109.22(17) . . ?
C26 C25 C27 111.18(17) . . ?
C23 C22 Ru1 72.69(10) . . ?
C23 C22 C28 119.31(18) . . ?
C21 C22 Ru1 69.82(10) . . ?
C21 C22 C23 119.48(17) . . ?
C21 C22 C28 121.21(18) . . ?
C28 C22 Ru1 130.04(13) . . ?
N1 C12 C13 110.44(14) . . ?
C14 C15 C16 120.24(18) . . ?
C16 C17 C18 120.06(18) . . ?
C20 C21 Ru1 70.36(9) . . ?
C22 C21 Ru1 73.10(10) . . ?
C22 C21 C20 120.06(16) . . ?
C9 C8 C7 121.17(19) . . ?
O1 N4 O3A 123.11(19) . . ?
O1 N4 O3B 103.3(3) . . ?
O2 N4 O1 122.76(17) . . ?
O2 N4 O3A 111.9(2) . . ?
O2 N4 O3B 124.6(2) . . ?
C10 C9 C8 121.14(19) . . ?
C10 C11 C6 119.1(2) . . ?
C9 C10 C11 119.54(19) . . ?

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 N3 N2 N1 178.74(11) . . . . ?
Ru1 N3 C4 C5 -178.68(11) . . . . ?
Ru1 N3 C4 C6 2.67(19) . . . . ?
Ru1 C7 C6 C4 -1.89(19) . . . . ?
Ru1 C7 C6 C11 -178.97(15) . . . . ?
Ru1 C7 C8 C9 177.92(15) . . . . ?
Ru1 C23 C24 C19 -54.04(14) . . . . ?
Ru1 C23 C22 C21 53.76(14) . . . . ?
Ru1 C23 C22 C28 -126.71(17) . . . . ?
Ru1 C19 C24 C23 55.47(15) . . . . ?
Ru1 C19 C20 C21 -54.85(14) . . . . ?
Ru1 C19 C25 C26 -74.0(2) . . . . ?
Ru1 C19 C25 C27 161.27(15) . . . . ?
Ru1 C20 C21 C22 -55.72(15) . . . . ?
Ru1 C22 C21 C20 54.43(14) . . . . ?
N3 N2 N1 C5 -0.62(19) . . . . ?
N3 N2 N1 C12 -174.72(14) . . . . ?
N3 C4 C6 C7 -0.5(2) . . . . ?
N3 C4 C6 C11 176.58(17) . . . . ?
N2 N3 C4 C5 -0.15(19) . . . . ?
N2 N3 C4 C6 -178.80(14) . . . . ?
N2 N1 C5 C4 0.5(2) . . . . ?
N2 N1 C12 C13 101.58(19) . . . . ?
N1 C5 C4 N3 -0.22(18) . . . . ?
N1 C5 C4 C6 177.9(2) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C13 C18 C17 C16 0.8(3) . . . . ?
C14 C13 C18 C17 -0.6(3) . . . . ?
C14 C13 C12 N1 -57.5(2) . . . . ?
C5 N1 C12 C13 -71.6(2) . . . . ?
C5 C4 C6 C7 -178.5(2) . . . . ?
C5 C4 C6 C11 -1.5(3) . . . . ?
C7 C6 C11 C10 0.8(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C23 C22 C21 Ru1 -55.12(14) . . . . ?
C23 C22 C21 C20 -0.7(2) . . . . ?
C19 C20 C21 Ru1 55.16(14) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C4 N3 N2 N1 0.46(18) . . . . ?
C4 C6 C11 C10 -175.97(19) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C11 C10 C9 0.0(3) . . . . ?
C24 C23 C22 Ru1 -51.74(14) . . . . ?
C24 C23 C22 C21 2.0(2) . . . . ?
C24 C23 C22 C28 -178.45(17) . . . . ?
C24 C19 C20 Ru1 55.35(13) . . . . ?
C24 C19 C20 C21 0.5(2) . . . . ?
C24 C19 C25 C26 -163.31(16) . . . . ?
C24 C19 C25 C27 72.0(2) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C18 C13 C12 N1 121.96(18) . . . . ?
C20 C19 C24 Ru1 -54.61(13) . . . . ?
C20 C19 C24 C23 0.9(2) . . . . ?
C20 C19 C25 C26 16.5(2) . . . . ?
C20 C19 C25 C27 -108.3(2) . . . . ?
C25 C19 C24 Ru1 125.17(15) . . . . ?
C25 C19 C24 C23 -179.36(16) . . . . ?
C25 C19 C20 Ru1 -124.42(16) . . . . ?
C25 C19 C20 C21 -179.27(16) . . . . ?
C22 C23 C24 Ru1 51.91(14) . . . . ?
C22 C23 C24 C19 -2.1(2) . . . . ?
C12 N1 C5 C4 174.10(16) . . . . ?
C12 C13 C14 C15 179.33(18) . . . . ?
C12 C13 C18 C17 179.94(18) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C8 C7 C6 C4 176.32(15) . . . . ?
C8 C7 C6 C11 -0.8(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C28 C22 C21 Ru1 125.35(17) . . . . ?
C28 C22 C21 C20 179.78(17) . . . . ?




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_chri700x_p-1
_database_code_depnum_ccdc_archive 'CCDC 1575668'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-02-27 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-3
_chemical_name_systematic        
"[(\kN-1,3-Benzothiazole)(1-benzyl-4-(2'-\kC)-phenyl-1,2,3-(3-\kN)-triazolato)(η6-p-cymene)ruthenium(II)] nitrate"
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H31 N4 Ru S, C H2 Cl2, N O3, 0.5(H2 O)'
_chemical_formula_sum            'C33 H34 Cl2 N5 O3.50 Ru S'
_chemical_formula_weight         760.68
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0373(8)
_cell_length_b                   13.4469(8)
_cell_length_c                   20.7463(15)
_cell_angle_alpha                95.649(2)
_cell_angle_beta                 95.099(3)
_cell_angle_gamma                98.748(2)
_cell_volume                     3284.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.809
_cell_measurement_theta_min      2.486
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1151 before and 0.0540 after correction. 
The Ratio of minimum to maximum transmission is 0.9296. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57798
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.984
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8920
_reflns_number_total             11970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11970
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      0.992
_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)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          
;
_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,H) groups
2. Restrained distances
 Cl1B-C36B ∼ Cl1Z-C36Z ∼ Cl2B-C36B ∼ Cl2Z-C36Z
 with sigma of 0.02
 O1Z-N5Z ∼ O2Z-N5Z ∼ O3Z-N5Z ∼ O3B-N5B ∼ O2B-N5B ∼ O1B-N5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36B) = Uanis(C36Z)
Uanis(O1Z) = Uanis(O1B) = Uanis(O3Z) = Uanis(O3B) = Uanis(O2B) = Uanis(O2Z)
Uanis(N5A) = Uanis(N5Z) = Uanis(N5B)
4. Others
 Sof(O1Z)=Sof(O2Z)=Sof(O3Z)=Sof(N5Z)=1-FVAR(1)
 Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(N5B)=FVAR(1)
 Fixed Sof: Cl1B(0.75) Cl2B(0.75) C36B(0.75) H36C(0.75) H36D(0.75) Cl1Z(0.25)
 Cl2Z(0.25) C36Z(0.25) H36E(0.25) H36F(0.25)
5.a Free rotating group:
 O1S(H1SA,H1SB)
5.b Ternary CH refined with riding coordinates:
 C25B(H25B), C25A(H25A)
5.c Secondary CH2 refined with riding coordinates:
 C12B(H12A,H12B), C12A(H12C,H12D), C36A(H36A,H36B), C36B(H36C,H36D), C36Z(H36E,
 H36F)
5.d Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B),
 C16B(H16B), C17B(H17B), C18B(H18B), C20B(H20B), C21B(H21B), C23B(H23B),
 C24B(H24B), C29B(H29B), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C5A(H5A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C23A(H23A),
 C24A(H24A), C29A(H29A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A)
5.e Idealised Me refined as rotating group:
 C26B(H26A,H26B,H26C), C27B(H27A,H27B,H27C), C28B(H28A,H28B,H28C), C26A(H26D,
 H26E,H26F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 0.69163(2) -0.00988(2) 0.84170(2) 0.01196(10) Uani 1 1 d . . . . .
S1B S 0.32665(8) 0.05006(8) 0.79572(5) 0.0206(2) Uani 1 1 d . . . . .
N1B N 0.7768(3) 0.1893(2) 1.01300(16) 0.0158(7) Uani 1 1 d . . . . .
N2B N 0.7843(3) 0.1707(2) 0.94872(16) 0.0161(7) Uani 1 1 d . . . . .
N3B N 0.7233(3) 0.0804(2) 0.93114(16) 0.0145(7) Uani 1 1 d . . . . .
N4B N 0.5391(3) 0.0474(2) 0.82518(15) 0.0136(7) Uani 1 1 d . . . . .
C4B C 0.6791(3) 0.0410(3) 0.98353(19) 0.0146(8) Uani 1 1 d . . . . .
C5B C 0.7125(3) 0.1122(3) 1.03624(19) 0.0163(9) Uani 1 1 d . . . . .
H5B H 0.6945 0.1083 1.0797 0.020 Uiso 1 1 calc R . . . .
C6B C 0.6182(3) -0.0622(3) 0.9699(2) 0.0156(9) Uani 1 1 d . . . . .
C7B C 0.6102(3) -0.1022(3) 0.90397(19) 0.0143(8) Uani 1 1 d . . . . .
C8B C 0.5549(3) -0.2019(3) 0.8884(2) 0.0170(9) Uani 1 1 d . . . . .
H8B H 0.5451 -0.2314 0.8443 0.020 Uiso 1 1 calc R . . . .
C9B C 0.5136(3) -0.2592(3) 0.9365(2) 0.0190(9) Uani 1 1 d . . . . .
H9B H 0.4765 -0.3270 0.9246 0.023 Uiso 1 1 calc R . . . .
C10B C 0.5259(3) -0.2187(3) 1.0012(2) 0.0203(9) Uani 1 1 d . . . . .
H10B H 0.4994 -0.2586 1.0337 0.024 Uiso 1 1 calc R . . . .
C11B C 0.5777(3) -0.1189(3) 1.0178(2) 0.0183(9) Uani 1 1 d . . . . .
H11B H 0.5854 -0.0894 1.0618 0.022 Uiso 1 1 calc R . . . .
C12B C 0.8383(3) 0.2828(3) 1.0496(2) 0.0181(9) Uani 1 1 d . . . . .
H12A H 0.9076 0.3044 1.0289 0.022 Uiso 1 1 calc R . . . .
H12B H 0.8618 0.2691 1.0944 0.022 Uiso 1 1 calc R . . . .
C13B C 0.7703(3) 0.3684(3) 1.05336(19) 0.0145(8) Uani 1 1 d . . . . .
C14B C 0.7148(3) 0.3954(3) 0.9972(2) 0.0192(9) Uani 1 1 d . . . . .
H14B H 0.7185 0.3590 0.9561 0.023 Uiso 1 1 calc R . . . .
C15B C 0.6545(3) 0.4754(3) 1.0016(2) 0.0211(9) Uani 1 1 d . . . . .
H15B H 0.6156 0.4928 0.9636 0.025 Uiso 1 1 calc R . . . .
C16B C 0.6509(3) 0.5299(3) 1.0612(2) 0.0238(10) Uani 1 1 d . . . . .
H16B H 0.6098 0.5849 1.0641 0.029 Uiso 1 1 calc R . . . .
C17B C 0.7072(4) 0.5042(3) 1.1165(2) 0.0241(10) Uani 1 1 d . . . . .
H17B H 0.7060 0.5426 1.1573 0.029 Uiso 1 1 calc R . . . .
C18B C 0.7652(3) 0.4229(3) 1.1129(2) 0.0179(9) Uani 1 1 d . . . . .
H18B H 0.8017 0.4045 1.1514 0.021 Uiso 1 1 calc R . . . .
C19B C 0.8641(3) -0.0416(3) 0.8406(2) 0.0204(9) Uani 1 1 d . . . . .
C20B C 0.7874(3) -0.1292(3) 0.8149(2) 0.0195(9) Uani 1 1 d . . . . .
H20B H 0.7915 -0.1908 0.8331 0.023 Uiso 1 1 calc R . . . .
C21B C 0.7042(3) -0.1273(3) 0.7624(2) 0.0188(9) Uani 1 1 d . . . . .
H21B H 0.6532 -0.1872 0.7458 0.023 Uiso 1 1 calc R . . . .
C22B C 0.6970(3) -0.0369(3) 0.73466(19) 0.0191(9) Uani 1 1 d . . . . .
C23B C 0.7797(3) 0.0504(3) 0.7574(2) 0.0219(10) Uani 1 1 d . . . . .
H23B H 0.7801 0.1102 0.7366 0.026 Uiso 1 1 calc R . . . .
C24B C 0.8592(3) 0.0483(3) 0.8096(2) 0.0214(10) Uani 1 1 d . . . . .
H24B H 0.9115 0.1079 0.8251 0.026 Uiso 1 1 calc R . . . .
C25B C 0.9480(4) -0.0374(4) 0.9003(2) 0.0331(12) Uani 1 1 d . . . . .
H25B H 0.9413 0.0245 0.9297 0.040 Uiso 1 1 calc R . . . .
C26B C 1.0692(4) -0.0233(5) 0.8807(3) 0.0504(16) Uani 1 1 d . . . . .
H26A H 1.0828 -0.0865 0.8573 0.076 Uiso 1 1 calc GR . . . .
H26B H 1.1231 -0.0054 0.9200 0.076 Uiso 1 1 calc GR . . . .
H26C H 1.0790 0.0310 0.8525 0.076 Uiso 1 1 calc GR . . . .
C27B C 0.9244(5) -0.1270(4) 0.9389(2) 0.0474(15) Uani 1 1 d . . . . .
H27A H 0.8488 -0.1302 0.9534 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.9808 -0.1191 0.9768 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.9282 -0.1896 0.9113 0.071 Uiso 1 1 calc GR . . . .
C28B C 0.6062(4) -0.0322(4) 0.6812(2) 0.0332(11) Uani 1 1 d . . . . .
H28A H 0.5412 -0.0846 0.6839 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.6354 -0.0436 0.6389 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.5828 0.0346 0.6857 0.050 Uiso 1 1 calc GR . . . .
C29B C 0.4398(3) -0.0104(3) 0.81277(19) 0.0160(9) Uani 1 1 d . . . . .
H29B H 0.4310 -0.0818 0.8132 0.019 Uiso 1 1 calc R . . . .
C30B C 0.5290(3) 0.1489(3) 0.82129(18) 0.0149(8) Uani 1 1 d . . . . .
C31B C 0.6177(3) 0.2307(3) 0.83009(19) 0.0172(9) Uani 1 1 d . . . . .
H31B H 0.6934 0.2209 0.8406 0.021 Uiso 1 1 calc R . . . .
C32B C 0.5925(4) 0.3265(3) 0.8231(2) 0.0210(9) Uani 1 1 d . . . . .
H32B H 0.6520 0.3826 0.8274 0.025 Uiso 1 1 calc R . . . .
C33B C 0.4819(4) 0.3418(3) 0.8098(2) 0.0247(10) Uani 1 1 d . . . . .
H33B H 0.4670 0.4087 0.8068 0.030 Uiso 1 1 calc R . . . .
C34B C 0.3925(4) 0.2620(3) 0.8009(2) 0.0239(10) Uani 1 1 d . . . . .
H34B H 0.3169 0.2726 0.7914 0.029 Uiso 1 1 calc R . . . .
C35B C 0.4182(3) 0.1655(3) 0.80650(19) 0.0188(9) Uani 1 1 d . . . . .
Ru2 Ru 0.84745(3) 0.58831(2) 0.63991(2) 0.01363(10) Uani 1 1 d . . . . .
S1A S 1.03733(9) 0.91119(8) 0.70908(5) 0.0224(2) Uani 1 1 d . . . . .
N1A N 0.5072(3) 0.6132(2) 0.62950(18) 0.0224(8) Uani 1 1 d . . . . .
N2A N 0.5999(3) 0.6110(2) 0.59852(17) 0.0204(8) Uani 1 1 d . . . . .
N3A N 0.6812(3) 0.6073(2) 0.64543(16) 0.0165(7) Uani 1 1 d . . . . .
N4A N 0.9024(3) 0.7471(2) 0.66284(16) 0.0145(7) Uani 1 1 d . . . . .
C4A C 0.6405(3) 0.6066(3) 0.7045(2) 0.0155(9) Uani 1 1 d . . . . .
C5A C 0.5267(3) 0.6113(3) 0.6943(2) 0.0204(9) Uani 1 1 d . . . . .
H5A H 0.4740 0.6129 0.7257 0.024 Uiso 1 1 calc R . . . .
C6A C 0.7235(3) 0.5979(3) 0.7582(2) 0.0156(9) Uani 1 1 d . . . . .
C7A C 0.8309(3) 0.5872(3) 0.73839(19) 0.0167(9) Uani 1 1 d . . . . .
C8A C 0.9150(4) 0.5786(3) 0.7878(2) 0.0235(10) Uani 1 1 d . . . . .
H8A H 0.9883 0.5705 0.7767 0.028 Uiso 1 1 calc R . . . .
C9A C 0.8933(4) 0.5816(3) 0.8530(2) 0.0260(10) Uani 1 1 d . . . . .
H9A H 0.9520 0.5762 0.8856 0.031 Uiso 1 1 calc R . . . .
C10A C 0.7875(4) 0.5925(3) 0.8706(2) 0.0251(10) Uani 1 1 d . . . . .
H10A H 0.7736 0.5943 0.9150 0.030 Uiso 1 1 calc R . . . .
C11A C 0.7011(4) 0.6006(3) 0.8231(2) 0.0211(10) Uani 1 1 d . . . . .
H11A H 0.6280 0.6080 0.8347 0.025 Uiso 1 1 calc R . . . .
C12A C 0.3994(3) 0.6182(3) 0.5905(3) 0.0316(12) Uani 1 1 d . . . . .
H12C H 0.3357 0.5881 0.6132 0.038 Uiso 1 1 calc R . . . .
H12D H 0.3962 0.5774 0.5478 0.038 Uiso 1 1 calc R . . . .
C13A C 0.3855(3) 0.7258(3) 0.5795(2) 0.0203(9) Uani 1 1 d . . . . .
C14A C 0.4457(4) 0.7751(3) 0.5358(2) 0.0280(11) Uani 1 1 d . . . . .
H14A H 0.4977 0.7423 0.5131 0.034 Uiso 1 1 calc R . . . .
C15A C 0.4313(4) 0.8728(3) 0.5241(2) 0.0337(12) Uani 1 1 d . . . . .
H15A H 0.4725 0.9062 0.4932 0.040 Uiso 1 1 calc R . . . .
C16A C 0.3581(4) 0.9199(3) 0.5570(3) 0.0375(13) Uani 1 1 d . . . . .
H16A H 0.3487 0.9869 0.5494 0.045 Uiso 1 1 calc R . . . .
C17A C 0.2975(4) 0.8723(4) 0.6011(3) 0.0426(14) Uani 1 1 d . . . . .
H17A H 0.2468 0.9063 0.6240 0.051 Uiso 1 1 calc R . . . .
C18A C 0.3101(4) 0.7730(4) 0.6125(2) 0.0295(11) Uani 1 1 d . . . . .
H18A H 0.2673 0.7391 0.6425 0.035 Uiso 1 1 calc R . . . .
C19A C 0.8513(3) 0.4258(3) 0.6194(2) 0.0193(9) Uani 1 1 d . . . . .
C20A C 0.7958(4) 0.4607(3) 0.5656(2) 0.0204(9) Uani 1 1 d . . . . .
H20A H 0.7200 0.4305 0.5513 0.024 Uiso 1 1 calc R . . . .
C21A C 0.8481(4) 0.5395(3) 0.5317(2) 0.0211(9) Uani 1 1 d . . . . .
H21A H 0.8100 0.5571 0.4934 0.025 Uiso 1 1 calc R . . . .
C22A C 0.9554(3) 0.5899(3) 0.5555(2) 0.0200(9) Uani 1 1 d . . . . .
C23A C 1.0121(3) 0.5594(3) 0.6114(2) 0.0220(10) Uani 1 1 d . . . . .
H23A H 1.0848 0.5949 0.6284 0.026 Uiso 1 1 calc R . . . .
C24A C 0.9624(3) 0.4774(3) 0.6423(2) 0.0222(10) Uani 1 1 d . . . . .
H24A H 1.0032 0.4564 0.6785 0.027 Uiso 1 1 calc R . . . .
C25A C 0.7987(4) 0.3353(3) 0.6513(2) 0.0255(10) Uani 1 1 d . . . . .
H25A H 0.8393 0.3387 0.6959 0.031 Uiso 1 1 calc R . . . .
C26A C 0.8180(5) 0.2385(3) 0.6116(2) 0.0388(13) Uani 1 1 d . . . . .
H26D H 0.7810 0.2347 0.5672 0.058 Uiso 1 1 calc GR . . . .
H26E H 0.7861 0.1794 0.6320 0.058 Uiso 1 1 calc GR . . . .
H26F H 0.8993 0.2393 0.6102 0.058 Uiso 1 1 calc GR . . . .
C27A C 0.6743(4) 0.3334(3) 0.6583(3) 0.0399(13) Uani 1 1 d . . . . .
H27D H 0.6635 0.3975 0.6818 0.060 Uiso 1 1 calc GR . . . .
H27E H 0.6470 0.2773 0.6827 0.060 Uiso 1 1 calc GR . . . .
H27F H 0.6319 0.3241 0.6150 0.060 Uiso 1 1 calc GR . . . .
C28A C 1.0114(4) 0.6780(3) 0.5236(2) 0.0309(11) Uani 1 1 d . . . . .
H28D H 0.9550 0.7009 0.4940 0.046 Uiso 1 1 calc GR . . . .
H28E H 1.0712 0.6566 0.4990 0.046 Uiso 1 1 calc GR . . . .
H28F H 1.0442 0.7337 0.5572 0.046 Uiso 1 1 calc GR . . . .
C29A C 0.9848(3) 0.7848(3) 0.7081(2) 0.0188(9) Uani 1 1 d . . . . .
H29A H 1.0139 0.7446 0.7386 0.023 Uiso 1 1 calc R . . . .
C30A C 0.8758(3) 0.8222(3) 0.6239(2) 0.0173(9) Uani 1 1 d . . . . .
C31A C 0.7951(3) 0.8081(3) 0.5700(2) 0.0202(9) Uani 1 1 d . . . . .
H31A H 0.7486 0.7443 0.5571 0.024 Uiso 1 1 calc R . . . .
C32A C 0.7848(4) 0.8894(3) 0.5360(2) 0.0273(10) Uani 1 1 d . . . . .
H32A H 0.7307 0.8813 0.4988 0.033 Uiso 1 1 calc R . . . .
C33A C 0.8521(4) 0.9843(3) 0.5549(2) 0.0321(11) Uani 1 1 d . . . . .
H33A H 0.8433 1.0389 0.5301 0.038 Uiso 1 1 calc R . . . .
C34A C 0.9302(4) 0.9994(3) 0.6083(2) 0.0282(11) Uani 1 1 d . . . . .
H34A H 0.9748 1.0639 0.6217 0.034 Uiso 1 1 calc R . . . .
C35A C 0.9424(3) 0.9169(3) 0.6424(2) 0.0185(9) Uani 1 1 d . . . . .
Cl1A Cl 0.62157(11) 0.64269(8) 0.43201(6) 0.0373(3) Uani 1 1 d . . . . .
Cl2A Cl 0.60560(13) 0.82328(9) 0.36632(6) 0.0446(3) Uani 1 1 d . . . . .
C36A C 0.6399(5) 0.6996(3) 0.3597(2) 0.0382(12) Uani 1 1 d . . . . .
H36A H 0.5911 0.6575 0.3229 0.046 Uiso 1 1 calc R . . . .
H36B H 0.7194 0.7027 0.3502 0.046 Uiso 1 1 calc R . . . .
O1A O 0.3598(2) 0.7453(2) 0.76653(15) 0.0274(7) Uani 1 1 d . . . . .
O2A O 0.1859(2) 0.67099(19) 0.74293(14) 0.0217(7) Uani 1 1 d . . . . .
O3A O 0.2239(2) 0.8162(2) 0.80290(14) 0.0251(7) Uani 1 1 d . . . . .
N5A N 0.2570(3) 0.7446(3) 0.77128(17) 0.0222(7) Uani 1 1 d . . . . .
O1S O 0.7240(3) 0.5069(2) 0.29612(18) 0.0381(9) Uani 1 1 d . . . . .
H1SA H 0.7468 0.4519 0.2843 0.057 Uiso 1 1 d G . . . .
H1SB H 0.7722 0.5567 0.2891 0.057 Uiso 1 1 d G . . . .
Cl1B Cl 0.1398(3) 0.23777(17) 0.90681(16) 0.0962(10) Uani 0.75 1 d D . P A 1
Cl2B Cl 0.04385(15) 0.40569(13) 0.95802(8) 0.0450(5) Uani 0.75 1 d D . P A 1
C36B C 0.0357(8) 0.3144(7) 0.8926(4) 0.064(3) Uani 0.75 1 d D . P A 1
H36C H 0.0474 0.3471 0.8525 0.077 Uiso 0.75 1 calc R . P A 1
H36D H -0.0402 0.2722 0.8866 0.077 Uiso 0.75 1 calc R . P A 1
Cl1Z Cl 0.0977(7) 0.2712(6) 0.9457(4) 0.084(3) Uani 0.25 1 d D . P B 2
Cl2Z Cl -0.0721(7) 0.3392(5) 0.8443(4) 0.086(3) Uani 0.25 1 d D . P B 2
C36Z C 0.0621(18) 0.320(3) 0.8730(12) 0.064(3) Uani 0.25 1 d D . P B 2
H36E H 0.1117 0.3860 0.8750 0.077 Uiso 0.25 1 calc R . P B 2
H36F H 0.0866 0.2748 0.8381 0.077 Uiso 0.25 1 calc R . P B 2
O1B O 0.8882(8) 0.7762(6) 0.3284(5) 0.0663(12) Uani 0.577(5) 1 d D . P C 1
O2B O 1.0080(7) 0.7864(5) 0.2563(4) 0.0663(12) Uani 0.577(5) 1 d D . P C 1
O3B O 0.8752(17) 0.6561(10) 0.2510(10) 0.0663(12) Uani 0.577(5) 1 d D . P C 1
N5B N 0.9251(6) 0.7401(5) 0.2769(3) 0.0222(7) Uani 0.577(5) 1 d D . P C 1
O1Z O 0.9081(10) 0.7500(9) 0.3518(5) 0.0663(12) Uani 0.423(5) 1 d D . P C 2
O2Z O 0.9274(10) 0.8339(7) 0.2630(5) 0.0663(12) Uani 0.423(5) 1 d D . P C 2
O3Z O 0.867(2) 0.6705(13) 0.2584(13) 0.0663(12) Uani 0.423(5) 1 d D . P C 2
N5Z N 0.8872(8) 0.7648(7) 0.2894(5) 0.0222(7) Uani 0.423(5) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3B 2.086(3) . ?
Ru1 N4B 2.110(3) . ?
Ru1 C7B 2.083(4) . ?
Ru1 C19B 2.184(4) . ?
Ru1 C20B 2.171(4) . ?
Ru1 C21B 2.197(4) . ?
Ru1 C22B 2.223(4) . ?
Ru1 C23B 2.277(4) . ?
Ru1 C24B 2.233(4) . ?
S1B C29B 1.717(4) . ?
S1B C35B 1.744(4) . ?
N1B N2B 1.346(4) . ?
N1B C5B 1.351(5) . ?
N1B C12B 1.462(5) . ?
N2B N3B 1.320(4) . ?
N3B C4B 1.369(5) . ?
N4B C29B 1.313(5) . ?
N4B C30B 1.398(5) . ?
C4B C5B 1.369(5) . ?
C4B C6B 1.456(5) . ?
C6B C7B 1.408(6) . ?
C6B C11B 1.390(5) . ?
C7B C8B 1.397(5) . ?
C8B C9B 1.401(5) . ?
C9B C10B 1.384(6) . ?
C10B C11B 1.388(5) . ?
C12B C13B 1.511(5) . ?
C13B C14B 1.397(5) . ?
C13B C18B 1.384(6) . ?
C14B C15B 1.386(6) . ?
C15B C16B 1.380(6) . ?
C16B C17B 1.381(6) . ?
C17B C18B 1.384(6) . ?
C19B C20B 1.408(6) . ?
C19B C24B 1.432(6) . ?
C19B C25B 1.517(6) . ?
C20B C21B 1.419(6) . ?
C21B C22B 1.405(6) . ?
C22B C23B 1.429(6) . ?
C22B C28B 1.499(6) . ?
C23B C24B 1.385(6) . ?
C25B C26B 1.538(6) . ?
C25B C27B 1.516(7) . ?
C30B C31B 1.397(5) . ?
C30B C35B 1.398(5) . ?
C31B C32B 1.385(5) . ?
C32B C33B 1.386(6) . ?
C33B C34B 1.385(6) . ?
C34B C35B 1.391(6) . ?
Ru2 N3A 2.068(3) . ?
Ru2 N4A 2.130(3) . ?
Ru2 C7A 2.072(4) . ?
Ru2 C19A 2.193(4) . ?
Ru2 C20A 2.165(4) . ?
Ru2 C21A 2.277(4) . ?
Ru2 C22A 2.272(4) . ?
Ru2 C23A 2.196(4) . ?
Ru2 C24A 2.185(4) . ?
S1A C29A 1.719(4) . ?
S1A C35A 1.729(4) . ?
N1A N2A 1.339(5) . ?
N1A C5A 1.347(5) . ?
N1A C12A 1.480(5) . ?
N2A N3A 1.327(4) . ?
N3A C4A 1.361(5) . ?
N4A C29A 1.308(5) . ?
N4A C30A 1.409(5) . ?
C4A C5A 1.379(5) . ?
C4A C6A 1.455(5) . ?
C6A C7A 1.415(5) . ?
C6A C11A 1.393(5) . ?
C7A C8A 1.401(6) . ?
C8A C9A 1.399(6) . ?
C9A C10A 1.380(6) . ?
C10A C11A 1.392(6) . ?
C12A C13A 1.518(6) . ?
C13A C14A 1.371(6) . ?
C13A C18A 1.376(6) . ?
C14A C15A 1.393(6) . ?
C15A C16A 1.355(7) . ?
C16A C17A 1.368(7) . ?
C17A C18A 1.407(7) . ?
C19A C20A 1.407(6) . ?
C19A C24A 1.426(6) . ?
C19A C25A 1.523(5) . ?
C20A C21A 1.427(5) . ?
C21A C22A 1.389(6) . ?
C22A C23A 1.420(6) . ?
C22A C28A 1.512(6) . ?
C23A C24A 1.411(6) . ?
C25A C26A 1.531(6) . ?
C25A C27A 1.514(6) . ?
C30A C31A 1.393(6) . ?
C30A C35A 1.396(5) . ?
C31A C32A 1.374(6) . ?
C32A C33A 1.403(6) . ?
C33A C34A 1.366(6) . ?
C34A C35A 1.393(6) . ?
Cl1A C36A 1.767(5) . ?
Cl2A C36A 1.769(5) . ?
O1A N5A 1.248(4) . ?
O2A N5A 1.264(4) . ?
O3A N5A 1.247(4) . ?
Cl1B C36B 1.762(9) . ?
Cl2B C36B 1.723(9) . ?
Cl1Z C36Z 1.745(14) . ?
Cl2Z C36Z 1.737(16) . ?
O1B N5B 1.275(9) . ?
O2B N5B 1.227(8) . ?
O3B N5B 1.241(10) . ?
O1Z N5Z 1.337(10) . ?
O2Z N5Z 1.187(9) . ?
O3Z N5Z 1.341(12) . ?

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
N3B Ru1 N4B 88.58(12) . . ?
N3B Ru1 C19B 94.89(14) . . ?
N3B Ru1 C20B 123.06(14) . . ?
N3B Ru1 C21B 160.95(14) . . ?
N3B Ru1 C22B 153.01(13) . . ?
N3B Ru1 C23B 116.99(14) . . ?
N3B Ru1 C24B 93.81(14) . . ?
N4B Ru1 C19B 164.89(14) . . ?
N4B Ru1 C20B 146.35(14) . . ?
N4B Ru1 C21B 109.93(14) . . ?
N4B Ru1 C22B 89.39(13) . . ?
N4B Ru1 C23B 98.54(14) . . ?
N4B Ru1 C24B 127.38(14) . . ?
C7B Ru1 N3B 77.22(13) . . ?
C7B Ru1 N4B 87.26(13) . . ?
C7B Ru1 C19B 107.85(15) . . ?
C7B Ru1 C20B 89.03(15) . . ?
C7B Ru1 C21B 98.59(15) . . ?
C7B Ru1 C22B 129.55(15) . . ?
C7B Ru1 C23B 164.59(15) . . ?
C7B Ru1 C24B 144.39(15) . . ?
C19B Ru1 C21B 68.44(15) . . ?
C19B Ru1 C22B 80.85(15) . . ?
C19B Ru1 C23B 66.80(16) . . ?
C19B Ru1 C24B 37.81(15) . . ?
C20B Ru1 C19B 37.72(15) . . ?
C20B Ru1 C21B 37.90(15) . . ?
C20B Ru1 C22B 67.72(15) . . ?
C20B Ru1 C23B 78.22(15) . . ?
C20B Ru1 C24B 66.92(15) . . ?
C21B Ru1 C22B 37.07(14) . . ?
C21B Ru1 C23B 66.02(15) . . ?
C21B Ru1 C24B 78.73(15) . . ?
C22B Ru1 C23B 37.02(15) . . ?
C22B Ru1 C24B 66.53(15) . . ?
C24B Ru1 C23B 35.76(15) . . ?
C29B S1B C35B 89.35(19) . . ?
N2B N1B C5B 112.2(3) . . ?
N2B N1B C12B 120.0(3) . . ?
C5B N1B C12B 127.7(3) . . ?
N3B N2B N1B 105.0(3) . . ?
N2B N3B Ru1 131.5(2) . . ?
N2B N3B C4B 110.9(3) . . ?
C4B N3B Ru1 117.5(2) . . ?
C29B N4B Ru1 123.3(3) . . ?
C29B N4B C30B 110.6(3) . . ?
C30B N4B Ru1 126.0(2) . . ?
N3B C4B C6B 114.8(3) . . ?
C5B C4B N3B 106.9(3) . . ?
C5B C4B C6B 138.2(4) . . ?
N1B C5B C4B 104.9(3) . . ?
C7B C6B C4B 113.9(3) . . ?
C11B C6B C4B 123.4(4) . . ?
C11B C6B C7B 122.6(4) . . ?
C6B C7B Ru1 116.5(3) . . ?
C8B C7B Ru1 127.0(3) . . ?
C8B C7B C6B 116.3(3) . . ?
C7B C8B C9B 121.2(4) . . ?
C10B C9B C8B 121.0(4) . . ?
C9B C10B C11B 119.0(4) . . ?
C10B C11B C6B 119.8(4) . . ?
N1B C12B C13B 113.5(3) . . ?
C14B C13B C12B 120.9(4) . . ?
C18B C13B C12B 119.7(4) . . ?
C18B C13B C14B 119.3(4) . . ?
C15B C14B C13B 120.0(4) . . ?
C16B C15B C14B 120.2(4) . . ?
C15B C16B C17B 119.8(4) . . ?
C16B C17B C18B 120.5(4) . . ?
C17B C18B C13B 120.1(4) . . ?
C20B C19B Ru1 70.6(2) . . ?
C20B C19B C24B 117.6(4) . . ?
C20B C19B C25B 123.4(4) . . ?
C24B C19B Ru1 72.9(2) . . ?
C24B C19B C25B 119.0(4) . . ?
C25B C19B Ru1 125.4(3) . . ?
C19B C20B Ru1 71.7(2) . . ?
C19B C20B C21B 121.3(4) . . ?
C21B C20B Ru1 72.1(2) . . ?
C20B C21B Ru1 70.0(2) . . ?
C22B C21B Ru1 72.4(2) . . ?
C22B C21B C20B 120.2(4) . . ?
C21B C22B Ru1 70.5(2) . . ?
C21B C22B C23B 118.7(4) . . ?
C21B C22B C28B 120.9(4) . . ?
C23B C22B Ru1 73.6(2) . . ?
C23B C22B C28B 120.4(4) . . ?
C28B C22B Ru1 128.5(3) . . ?
C22B C23B Ru1 69.4(2) . . ?
C24B C23B Ru1 70.4(2) . . ?
C24B C23B C22B 120.5(4) . . ?
C19B C24B Ru1 69.3(2) . . ?
C23B C24B Ru1 73.9(2) . . ?
C23B C24B C19B 121.4(4) . . ?
C19B C25B C26B 109.9(4) . . ?
C27B C25B C19B 113.7(4) . . ?
C27B C25B C26B 111.9(4) . . ?
N4B C29B S1B 116.3(3) . . ?
C31B C30B N4B 126.1(4) . . ?
C31B C30B C35B 119.7(3) . . ?
C35B C30B N4B 114.3(3) . . ?
C32B C31B C30B 118.3(4) . . ?
C31B C32B C33B 121.2(4) . . ?
C34B C33B C32B 121.5(4) . . ?
C33B C34B C35B 117.3(4) . . ?
C30B C35B S1B 109.5(3) . . ?
C34B C35B S1B 128.5(3) . . ?
C34B C35B C30B 122.0(4) . . ?
N3A Ru2 N4A 90.75(12) . . ?
N3A Ru2 C7A 77.24(15) . . ?
N3A Ru2 C19A 108.08(14) . . ?
N3A Ru2 C20A 90.99(14) . . ?
N3A Ru2 C21A 101.95(14) . . ?
N3A Ru2 C22A 131.66(14) . . ?
N3A Ru2 C23A 167.55(15) . . ?
N3A Ru2 C24A 143.73(14) . . ?
N4A Ru2 C19A 161.04(14) . . ?
N4A Ru2 C20A 148.00(14) . . ?
N4A Ru2 C21A 111.36(13) . . ?
N4A Ru2 C22A 89.26(13) . . ?
N4A Ru2 C23A 93.83(14) . . ?
N4A Ru2 C24A 123.20(14) . . ?
C7A Ru2 N4A 85.67(13) . . ?
C7A Ru2 C19A 96.15(15) . . ?
C7A Ru2 C20A 125.78(15) . . ?
C7A Ru2 C21A 162.96(14) . . ?
C7A Ru2 C22A 150.79(16) . . ?
C7A Ru2 C23A 114.63(16) . . ?
C7A Ru2 C24A 91.81(16) . . ?
C19A Ru2 C21A 67.70(14) . . ?
C19A Ru2 C22A 79.94(14) . . ?
C19A Ru2 C23A 68.20(15) . . ?
C20A Ru2 C19A 37.65(15) . . ?
C20A Ru2 C21A 37.36(14) . . ?
C20A Ru2 C22A 66.22(15) . . ?
C20A Ru2 C23A 79.02(16) . . ?
C20A Ru2 C24A 67.42(16) . . ?
C22A Ru2 C21A 35.55(15) . . ?
C23A Ru2 C21A 65.60(16) . . ?
C23A Ru2 C22A 37.02(15) . . ?
C24A Ru2 C19A 38.03(15) . . ?
C24A Ru2 C21A 78.79(15) . . ?
C24A Ru2 C22A 67.21(15) . . ?
C24A Ru2 C23A 37.57(15) . . ?
C29A S1A C35A 89.6(2) . . ?
N2A N1A C5A 113.3(3) . . ?
N2A N1A C12A 118.3(4) . . ?
C5A N1A C12A 128.4(4) . . ?
N3A N2A N1A 104.3(3) . . ?
N2A N3A Ru2 130.2(3) . . ?
N2A N3A C4A 111.3(3) . . ?
C4A N3A Ru2 118.1(3) . . ?
C29A N4A Ru2 122.4(3) . . ?
C29A N4A C30A 110.6(3) . . ?
C30A N4A Ru2 125.6(3) . . ?
N3A C4A C5A 106.9(4) . . ?
N3A C4A C6A 114.6(3) . . ?
C5A C4A C6A 138.5(4) . . ?
N1A C5A C4A 104.3(4) . . ?
C7A C6A C4A 113.3(3) . . ?
C11A C6A C4A 124.0(4) . . ?
C11A C6A C7A 122.7(4) . . ?
C6A C7A Ru2 116.6(3) . . ?
C8A C7A Ru2 127.1(3) . . ?
C8A C7A C6A 116.3(4) . . ?
C9A C8A C7A 121.3(4) . . ?
C10A C9A C8A 120.7(4) . . ?
C9A C10A C11A 119.9(4) . . ?
C10A C11A C6A 119.1(4) . . ?
N1A C12A C13A 112.7(3) . . ?
C14A C13A C12A 120.2(4) . . ?
C14A C13A C18A 119.9(4) . . ?
C18A C13A C12A 119.8(4) . . ?
C13A C14A C15A 120.7(4) . . ?
C16A C15A C14A 119.5(4) . . ?
C15A C16A C17A 120.8(4) . . ?
C16A C17A C18A 120.2(4) . . ?
C13A C18A C17A 119.0(4) . . ?
C20A C19A Ru2 70.1(2) . . ?
C20A C19A C24A 116.9(4) . . ?
C20A C19A C25A 122.6(4) . . ?
C24A C19A Ru2 70.7(2) . . ?
C24A C19A C25A 120.5(4) . . ?
C25A C19A Ru2 131.5(3) . . ?
C19A C20A Ru2 72.2(2) . . ?
C19A C20A C21A 123.1(4) . . ?
C21A C20A Ru2 75.6(2) . . ?
C20A C21A Ru2 67.1(2) . . ?
C22A C21A Ru2 72.0(2) . . ?
C22A C21A C20A 118.9(4) . . ?
C21A C22A Ru2 72.5(2) . . ?
C21A C22A C23A 119.3(4) . . ?
C21A C22A C28A 120.9(4) . . ?
C23A C22A Ru2 68.6(2) . . ?
C23A C22A C28A 119.8(4) . . ?
C28A C22A Ru2 130.0(3) . . ?
C22A C23A Ru2 74.4(2) . . ?
C24A C23A Ru2 70.8(2) . . ?
C24A C23A C22A 121.3(4) . . ?
C19A C24A Ru2 71.3(2) . . ?
C23A C24A Ru2 71.7(2) . . ?
C23A C24A C19A 120.3(4) . . ?
C19A C25A C26A 108.4(3) . . ?
C27A C25A C19A 113.3(4) . . ?
C27A C25A C26A 110.9(4) . . ?
N4A C29A S1A 116.1(3) . . ?
C31A C30A N4A 126.2(3) . . ?
C31A C30A C35A 120.2(4) . . ?
C35A C30A N4A 113.6(4) . . ?
C32A C31A C30A 117.9(4) . . ?
C31A C32A C33A 121.6(4) . . ?
C34A C33A C32A 121.0(4) . . ?
C33A C34A C35A 117.7(4) . . ?
C30A C35A S1A 110.1(3) . . ?
C34A C35A S1A 128.3(3) . . ?
C34A C35A C30A 121.6(4) . . ?
Cl1A C36A Cl2A 111.5(3) . . ?
O1A N5A O2A 119.4(3) . . ?
O3A N5A O1A 120.7(3) . . ?
O3A N5A O2A 119.8(3) . . ?
Cl2B C36B Cl1B 109.5(5) . . ?
Cl2Z C36Z Cl1Z 125.8(15) . . ?
O2B N5B O1B 120.2(7) . . ?
O2B N5B O3B 123.2(11) . . ?
O3B N5B O1B 116.5(10) . . ?
O1Z N5Z O3Z 103.1(14) . . ?
O2Z N5Z O1Z 127.6(10) . . ?
O2Z N5Z O3Z 120.6(16) . . ?

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 N3B C4B C5B 178.8(2) . . . . ?
Ru1 N3B C4B C6B 2.1(4) . . . . ?
Ru1 N4B C29B S1B -176.08(17) . . . . ?
Ru1 N4B C30B C31B -2.6(5) . . . . ?
Ru1 N4B C30B C35B 176.8(3) . . . . ?
Ru1 C7B C8B C9B 173.3(3) . . . . ?
Ru1 C19B C20B C21B 54.4(3) . . . . ?
Ru1 C19B C24B C23B -54.6(4) . . . . ?
Ru1 C19B C25B C26B -158.2(3) . . . . ?
Ru1 C19B C25B C27B 75.5(5) . . . . ?
Ru1 C20B C21B C22B 54.4(3) . . . . ?
Ru1 C21B C22B C23B 57.6(3) . . . . ?
Ru1 C21B C22B C28B -123.9(4) . . . . ?
Ru1 C22B C23B C24B 50.4(3) . . . . ?
Ru1 C23B C24B C19B 52.5(3) . . . . ?
N1B N2B N3B Ru1 -177.9(2) . . . . ?
N1B N2B N3B C4B -1.1(4) . . . . ?
N1B C12B C13B C14B -50.8(5) . . . . ?
N1B C12B C13B C18B 131.1(4) . . . . ?
N2B N1B C5B C4B 0.7(4) . . . . ?
N2B N1B C12B C13B 91.8(4) . . . . ?
N2B N3B C4B C5B 1.6(4) . . . . ?
N2B N3B C4B C6B -175.1(3) . . . . ?
N3B C4B C5B N1B -1.3(4) . . . . ?
N3B C4B C6B C7B -3.0(5) . . . . ?
N3B C4B C6B C11B 173.0(4) . . . . ?
N4B C30B C31B C32B 178.6(4) . . . . ?
N4B C30B C35B S1B -1.3(4) . . . . ?
N4B C30B C35B C34B 179.8(4) . . . . ?
C4B C6B C7B Ru1 2.6(4) . . . . ?
C4B C6B C7B C8B 178.5(3) . . . . ?
C4B C6B C11B C10B -176.4(4) . . . . ?
C5B N1B N2B N3B 0.2(4) . . . . ?
C5B N1B C12B C13B -90.9(5) . . . . ?
C5B C4B C6B C7B -178.2(4) . . . . ?
C5B C4B C6B C11B -2.2(7) . . . . ?
C6B C4B C5B N1B 174.2(4) . . . . ?
C6B C7B C8B C9B -2.2(5) . . . . ?
C7B C6B C11B C10B -0.7(6) . . . . ?
C7B C8B C9B C10B 0.2(6) . . . . ?
C8B C9B C10B C11B 1.6(6) . . . . ?
C9B C10B C11B C6B -1.4(6) . . . . ?
C11B C6B C7B Ru1 -173.5(3) . . . . ?
C11B C6B C7B C8B 2.4(6) . . . . ?
C12B N1B N2B N3B 177.9(3) . . . . ?
C12B N1B C5B C4B -176.8(3) . . . . ?
C12B C13B C14B C15B -178.8(3) . . . . ?
C12B C13B C18B C17B 177.2(3) . . . . ?
C13B C14B C15B C16B 1.3(6) . . . . ?
C14B C13B C18B C17B -0.9(6) . . . . ?
C14B C15B C16B C17B -0.3(6) . . . . ?
C15B C16B C17B C18B -1.3(6) . . . . ?
C16B C17B C18B C13B 2.0(6) . . . . ?
C18B C13B C14B C15B -0.7(6) . . . . ?
C19B C20B C21B Ru1 -54.2(3) . . . . ?
C19B C20B C21B C22B 0.1(6) . . . . ?
C20B C19B C24B Ru1 56.5(3) . . . . ?
C20B C19B C24B C23B 1.9(6) . . . . ?
C20B C19B C25B C26B 112.9(5) . . . . ?
C20B C19B C25B C27B -13.4(6) . . . . ?
C20B C21B C22B Ru1 -53.2(3) . . . . ?
C20B C21B C22B C23B 4.3(6) . . . . ?
C20B C21B C22B C28B -177.1(4) . . . . ?
C21B C22B C23B Ru1 -56.1(3) . . . . ?
C21B C22B C23B C24B -5.7(6) . . . . ?
C22B C23B C24B Ru1 -50.0(3) . . . . ?
C22B C23B C24B C19B 2.5(6) . . . . ?
C24B C19B C20B Ru1 -57.7(3) . . . . ?
C24B C19B C20B C21B -3.2(6) . . . . ?
C24B C19B C25B C26B -69.2(5) . . . . ?
C24B C19B C25B C27B 164.5(4) . . . . ?
C25B C19B C20B Ru1 120.2(4) . . . . ?
C25B C19B C20B C21B 174.6(4) . . . . ?
C25B C19B C24B Ru1 -121.5(4) . . . . ?
C25B C19B C24B C23B -176.1(4) . . . . ?
C28B C22B C23B Ru1 125.4(4) . . . . ?
C28B C22B C23B C24B 175.8(4) . . . . ?
C29B S1B C35B C30B 1.0(3) . . . . ?
C29B S1B C35B C34B 179.8(4) . . . . ?
C29B N4B C30B C31B -178.4(4) . . . . ?
C29B N4B C30B C35B 0.9(5) . . . . ?
C30B N4B C29B S1B -0.1(4) . . . . ?
C30B C31B C32B C33B 2.1(6) . . . . ?
C31B C30B C35B S1B 178.1(3) . . . . ?
C31B C30B C35B C34B -0.8(6) . . . . ?
C31B C32B C33B C34B -2.2(7) . . . . ?
C32B C33B C34B C35B 0.7(6) . . . . ?
C33B C34B C35B S1B -177.8(3) . . . . ?
C33B C34B C35B C30B 0.8(6) . . . . ?
C35B S1B C29B N4B -0.5(3) . . . . ?
C35B C30B C31B C32B -0.7(6) . . . . ?
Ru2 N3A C4A C5A -174.7(2) . . . . ?
Ru2 N3A C4A C6A 3.3(4) . . . . ?
Ru2 N4A C29A S1A 167.14(18) . . . . ?
Ru2 N4A C30A C31A 11.5(6) . . . . ?
Ru2 N4A C30A C35A -166.2(3) . . . . ?
Ru2 C7A C8A C9A 178.2(3) . . . . ?
Ru2 C19A C20A C21A 58.6(3) . . . . ?
Ru2 C19A C24A C23A -54.4(3) . . . . ?
Ru2 C19A C25A C26A 173.5(3) . . . . ?
Ru2 C19A C25A C27A 50.0(6) . . . . ?
Ru2 C20A C21A C22A 51.9(3) . . . . ?
Ru2 C21A C22A C23A 51.9(3) . . . . ?
Ru2 C21A C22A C28A -126.6(4) . . . . ?
Ru2 C22A C23A C24A 55.3(3) . . . . ?
Ru2 C23A C24A C19A 54.2(3) . . . . ?
N1A N2A N3A Ru2 173.4(2) . . . . ?
N1A N2A N3A C4A 0.3(4) . . . . ?
N1A C12A C13A C14A 74.8(6) . . . . ?
N1A C12A C13A C18A -106.8(5) . . . . ?
N2A N1A C5A C4A -0.6(4) . . . . ?
N2A N1A C12A C13A -84.9(5) . . . . ?
N2A N3A C4A C5A -0.7(4) . . . . ?
N2A N3A C4A C6A 177.3(3) . . . . ?
N3A C4A C5A N1A 0.8(4) . . . . ?
N3A C4A C6A C7A -2.7(4) . . . . ?
N3A C4A C6A C11A 176.8(3) . . . . ?
N4A C30A C31A C32A -176.8(4) . . . . ?
N4A C30A C35A S1A -0.4(4) . . . . ?
N4A C30A C35A C34A 178.1(4) . . . . ?
C4A C6A C7A Ru2 0.9(4) . . . . ?
C4A C6A C7A C8A 179.9(3) . . . . ?
C4A C6A C11A C10A -179.4(3) . . . . ?
C5A N1A N2A N3A 0.2(4) . . . . ?
C5A N1A C12A C13A 94.4(5) . . . . ?
C5A C4A C6A C7A 174.5(4) . . . . ?
C5A C4A C6A C11A -6.1(7) . . . . ?
C6A C4A C5A N1A -176.5(4) . . . . ?
C6A C7A C8A C9A -0.6(6) . . . . ?
C7A C6A C11A C10A -0.1(5) . . . . ?
C7A C8A C9A C10A 0.5(6) . . . . ?
C8A C9A C10A C11A -0.1(6) . . . . ?
C9A C10A C11A C6A -0.1(6) . . . . ?
C11A C6A C7A Ru2 -178.6(3) . . . . ?
C11A C6A C7A C8A 0.4(5) . . . . ?
C12A N1A N2A N3A 179.6(3) . . . . ?
C12A N1A C5A C4A -179.9(3) . . . . ?
C12A C13A C14A C15A 178.3(4) . . . . ?
C12A C13A C18A C17A -179.3(4) . . . . ?
C13A C14A C15A C16A 0.9(7) . . . . ?
C14A C13A C18A C17A -0.9(7) . . . . ?
C14A C15A C16A C17A -0.6(7) . . . . ?
C15A C16A C17A C18A -0.3(8) . . . . ?
C16A C17A C18A C13A 1.1(7) . . . . ?
C18A C13A C14A C15A -0.1(7) . . . . ?
C19A C20A C21A Ru2 -57.1(3) . . . . ?
C19A C20A C21A C22A -5.2(6) . . . . ?
C20A C19A C24A Ru2 54.4(3) . . . . ?
C20A C19A C24A C23A 0.0(6) . . . . ?
C20A C19A C25A C26A 82.0(5) . . . . ?
C20A C19A C25A C27A -41.5(6) . . . . ?
C20A C21A C22A Ru2 -49.6(3) . . . . ?
C20A C21A C22A C23A 2.3(6) . . . . ?
C20A C21A C22A C28A -176.3(4) . . . . ?
C21A C22A C23A Ru2 -53.7(3) . . . . ?
C21A C22A C23A C24A 1.5(6) . . . . ?
C22A C23A C24A Ru2 -56.9(3) . . . . ?
C22A C23A C24A C19A -2.7(6) . . . . ?
C24A C19A C20A Ru2 -54.7(3) . . . . ?
C24A C19A C20A C21A 4.0(6) . . . . ?
C24A C19A C25A C26A -96.0(5) . . . . ?
C24A C19A C25A C27A 140.5(4) . . . . ?
C25A C19A C20A Ru2 127.2(4) . . . . ?
C25A C19A C20A C21A -174.2(4) . . . . ?
C25A C19A C24A Ru2 -127.4(4) . . . . ?
C25A C19A C24A C23A 178.2(4) . . . . ?
C28A C22A C23A Ru2 124.9(3) . . . . ?
C28A C22A C23A C24A -179.9(4) . . . . ?
C29A S1A C35A C30A 0.5(3) . . . . ?
C29A S1A C35A C34A -177.9(4) . . . . ?
C29A N4A C30A C31A 177.8(4) . . . . ?
C29A N4A C30A C35A 0.0(5) . . . . ?
C30A N4A C29A S1A 0.4(4) . . . . ?
C30A C31A C32A C33A -0.6(7) . . . . ?
C31A C30A C35A S1A -178.3(3) . . . . ?
C31A C30A C35A C34A 0.2(6) . . . . ?
C31A C32A C33A C34A -0.5(7) . . . . ?
C32A C33A C34A C35A 1.4(7) . . . . ?
C33A C34A C35A S1A 176.9(3) . . . . ?
C33A C34A C35A C30A -1.3(6) . . . . ?
C35A S1A C29A N4A -0.5(3) . . . . ?
C35A C30A C31A C32A 0.7(6) . . . . ?


