# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_jana46_mc
_database_code_depnum_ccdc_archive 'CCDC 1419506'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT244_jana46_mc           
;
PROBLEM: 
Low  Solvent  Ueq as Compared to Neighbors of C1S Check

RESPONSE: 
Checked. Slightly disordered co-crystallized solvent moiety.
 
;

_vrf_PLAT413_jana46_mc           
;
PROBLEM: 
Short Inter XH3 .. XHn H34C .. H34C .. 2.14 Ang.
Short Inter XH3 .. XHn H36A .. H41 .. 2.10 Ang.

RESPONSE: 
Checked. Short H .. H contact involving riding CH3 H-atoms. 
H atoms are placed at not optimal calculated positions.
;

_vrf_PLAT601_jana46_mc           
;
PROBLEM: 
Structure Contains Solvent Accessible VOIDS of . 41 Ang3

RESPONSE: 
The void is too small to accomodate molecules bigger than water; 
water didn't fit; Number of corresponding electrons identified   
with SQUEEZE routine in PLATON (Spek, 2009) equals 2.
(this routine was used as a test, and it is not applied to 
the present model).
;

_vrf_PLAT230_jana46_mc           
;
PROBLEM: 
Hirshfeld Test Diff for O5 -- C47 .. 8.5 su

RESPONSE: 
atoms from a terminal methoxy group; relevant atomic
sites have been checked and they were found to be consistent with the
chemistry performed.
;

_vrf_PLAT232_jana46_mc           
;
PROBLEM: 
Hirshfeld Test Diff (M-X) Ru01 -- C47 .. 10.2 su

RESPONSE: 
bond involving the heaviest atom in the structure; relevant atomic
sites have been checked and they were found to be consistent with the
chemistry performed.
;

_audit_creation_date             2015-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2014/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H37 N5 O5 Ru, C6 H5 Cl'
_chemical_formula_sum            'C53 H42 Cl N5 O5 Ru'
_chemical_formula_weight         965.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   22.3944(5)
_cell_length_b                   22.3944(5)
_cell_length_c                   17.6264(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8839.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.50
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.8033.
The λ/2 correction factor is 0.00150.
;
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 3.8 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93738
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.526
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                8238
_reflns_number_total             8397
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
'Olex2 (Dolomanov et al., 2009), ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  
'Olex2 (Dolomanov et al., 2009), publCIF (Westrip, 2010)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 3872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.051
_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)+(0.0510P)²+0.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C15(H15), C16(H16),
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
  C32(H32), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
 C45(H45), C46(H46), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   geom
_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
Ru01 Ru 0.73635(2) 0.39399(2) 0.45417(2) 0.02569(8) Uani 1 1 d . . . . .
O1 O 0.65103(15) 0.56064(13) 0.95636(18) 0.0544(7) Uani 1 1 d . . . . .
O2 O 0.62834(14) 0.50368(12) 0.21292(15) 0.0471(7) Uani 1 1 d . . . . .
O3 O 0.95769(11) 0.42377(12) 0.92646(14) 0.0388(6) Uani 1 1 d . . . . .
O4 O 0.81009(14) 0.16257(13) 0.28389(16) 0.0487(7) Uani 1 1 d . . . . .
O5 O 0.83308(12) 0.48108(12) 0.41726(17) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.70127(11) 0.44185(11) 0.54136(17) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.76235(12) 0.42118(11) 0.64973(15) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.78505(11) 0.34930(11) 0.54818(17) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.66772(11) 0.32786(11) 0.46083(17) 0.0276(5) Uani 1 1 d . . . . .
N5 N 0.74899(12) 0.34423(11) 0.35534(16) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.71732(14) 0.44844(13) 0.61598(18) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.67596(14) 0.49151(13) 0.64967(19) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.63805(14) 0.50898(14) 0.59239(19) 0.0288(6) Uani 1 1 d . . . . .
H3 H 0.6060 0.5365 0.5967 0.035 Uiso 1 1 calc R . . . .
C4 C 0.65582(14) 0.47805(13) 0.52541(19) 0.0281(6) Uani 1 1 d . . . . .
C5 C 0.67264(14) 0.51091(14) 0.7292(2) 0.0296(7) Uani 1 1 d . . . . .
C6 C 0.63975(17) 0.56143(17) 0.7485(2) 0.0410(8) Uani 1 1 d . . . . .
H6 H 0.6221 0.5843 0.7091 0.049 Uiso 1 1 calc R . . . .
C7 C 0.63182(17) 0.57962(18) 0.8228(2) 0.0423(8) Uani 1 1 d . . . . .
H7 H 0.6090 0.6143 0.8339 0.051 Uiso 1 1 calc R . . . .
C8 C 0.65731(17) 0.54685(17) 0.8807(2) 0.0390(8) Uani 1 1 d . . . . .
C9 C 0.6898(2) 0.49731(19) 0.8639(3) 0.0519(10) Uani 1 1 d . . . . .
H9 H 0.7074 0.4747 0.9037 0.062 Uiso 1 1 calc R . . . .
C10 C 0.6976(2) 0.47931(18) 0.7889(2) 0.0462(9) Uani 1 1 d . . . . .
H10 H 0.7205 0.4446 0.7784 0.055 Uiso 1 1 calc R . . . .
C11 C 0.63956(14) 0.48161(13) 0.4457(2) 0.0284(6) Uani 1 1 d . . . . .
C12 C 0.67747(14) 0.44849(13) 0.3958(2) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.67050(15) 0.45778(15) 0.3188(2) 0.0317(7) Uani 1 1 d . . . . .
H13 H 0.6959 0.4372 0.2845 0.038 Uiso 1 1 calc R . . . .
C14 C 0.62738(17) 0.49644(15) 0.2902(2) 0.0354(7) Uani 1 1 d . . . . .
C15 C 0.58730(15) 0.52518(15) 0.3387(2) 0.0360(8) Uani 1 1 d . . . . .
H15 H 0.5560 0.5493 0.3190 0.043 Uiso 1 1 calc R . . . .
C16 C 0.59430(15) 0.51756(14) 0.4168(2) 0.0318(7) Uani 1 1 d . . . . .
H16 H 0.5678 0.5372 0.4506 0.038 Uiso 1 1 calc R . . . .
C17 C 0.79481(14) 0.37756(13) 0.61791(18) 0.0272(6) Uani 1 1 d . . . . .
C18 C 0.84683(14) 0.35148(14) 0.65406(19) 0.0288(6) Uani 1 1 d . . . . .
C19 C 0.86703(14) 0.30780(15) 0.6046(2) 0.0318(7) Uani 1 1 d . . . . .
H19 H 0.9009 0.2829 0.6115 0.038 Uiso 1 1 calc R . . . .
C20 C 0.82762(14) 0.30731(13) 0.5420(2) 0.0303(6) Uani 1 1 d . . . . .
C21 C 0.87505(14) 0.36867(14) 0.72577(19) 0.0287(6) Uani 1 1 d . . . . .
C22 C 0.84308(15) 0.39297(15) 0.78714(19) 0.0316(7) Uani 1 1 d . . . . .
H22 H 0.8010 0.3972 0.7834 0.038 Uiso 1 1 calc R . . . .
C23 C 0.87149(15) 0.41077(15) 0.85251(19) 0.0327(7) Uani 1 1 d . . . . .
H23 H 0.8490 0.4272 0.8931 0.039 Uiso 1 1 calc R . . . .
C24 C 0.93360(14) 0.40475(14) 0.8594(2) 0.0312(6) Uani 1 1 d . . . . .
C25 C 0.96560(16) 0.37951(17) 0.8008(2) 0.0374(8) Uani 1 1 d . . . . .
H25 H 1.0075 0.3743 0.8054 0.045 Uiso 1 1 calc R . . . .
C26 C 0.93657(15) 0.36161(16) 0.7349(2) 0.0361(7) Uani 1 1 d . . . . .
H26 H 0.9592 0.3441 0.6950 0.043 Uiso 1 1 calc R . . . .
C27 C 0.82770(15) 0.26576(14) 0.47751(19) 0.0319(7) Uani 1 1 d . . . . .
C28 C 0.87525(17) 0.26260(17) 0.4275(2) 0.0391(8) Uani 1 1 d . . . . .
H28 H 0.9108 0.2842 0.4380 0.047 Uiso 1 1 calc R . . . .
C29 C 0.87151(16) 0.22813(17) 0.3623(2) 0.0408(8) Uani 1 1 d . . . . .
H29 H 0.9037 0.2273 0.3272 0.049 Uiso 1 1 calc R . . . .
C30 C 0.82043(17) 0.19497(15) 0.3487(2) 0.0375(7) Uani 1 1 d . . . . .
C31 C 0.77479(16) 0.19307(15) 0.4020(2) 0.0352(7) Uani 1 1 d . . . . .
H31 H 0.7415 0.1674 0.3948 0.042 Uiso 1 1 calc R . . . .
C32 C 0.77828(14) 0.22878(14) 0.4654(2) 0.0323(7) Uani 1 1 d . . . . .
H32 H 0.7467 0.2283 0.5014 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6179(2) 0.6125(2) 0.9753(3) 0.0587(12) Uani 1 1 d . . . . .
H33A H 0.5773 0.6090 0.9551 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.6373 0.6477 0.9533 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.6162 0.6167 1.0306 0.088 Uiso 1 1 calc GR . . . .
C34 C 0.5818(3) 0.5377(3) 0.1782(3) 0.0700(15) Uani 1 1 d . . . . .
H34A H 0.5863 0.5363 0.1230 0.105 Uiso 1 1 calc GR . . . .
H34B H 0.5841 0.5792 0.1956 0.105 Uiso 1 1 calc GR . . . .
H34C H 0.5430 0.5208 0.1924 0.105 Uiso 1 1 calc GR . . . .
C35 C 1.02156(17) 0.42283(19) 0.9319(2) 0.0436(9) Uani 1 1 d . . . . .
H35A H 1.0387 0.4461 0.8902 0.065 Uiso 1 1 calc GR . . . .
H35B H 1.0357 0.3815 0.9288 0.065 Uiso 1 1 calc GR . . . .
H35C H 1.0339 0.4403 0.9805 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.8480(2) 0.1734(2) 0.2208(3) 0.0593(12) Uani 1 1 d . . . . .
H36A H 0.8340 0.1503 0.1771 0.089 Uiso 1 1 calc GR . . . .
H36B H 0.8889 0.1614 0.2335 0.089 Uiso 1 1 calc GR . . . .
H36C H 0.8473 0.2161 0.2084 0.089 Uiso 1 1 calc GR . . . .
C37 C 0.66204(14) 0.29290(14) 0.39876(19) 0.0295(6) Uani 1 1 d . . . . .
C38 C 0.62194(16) 0.24555(15) 0.3973(2) 0.0346(7) Uani 1 1 d . . . . .
H38 H 0.6176 0.2220 0.3528 0.042 Uiso 1 1 calc R . . . .
C39 C 0.58817(16) 0.23282(14) 0.4614(2) 0.0377(7) Uani 1 1 d . . . . .
H39 H 0.5614 0.1999 0.4618 0.045 Uiso 1 1 calc R . . . .
C40 C 0.59415(16) 0.26877(15) 0.5248(2) 0.0357(7) Uani 1 1 d . . . . .
H40 H 0.5716 0.2611 0.5694 0.043 Uiso 1 1 calc R . . . .
C41 C 0.63401(15) 0.31645(14) 0.52148(19) 0.0304(7) Uani 1 1 d . . . . .
H41 H 0.6373 0.3420 0.5643 0.037 Uiso 1 1 calc R . . . .
C42 C 0.70385(15) 0.30586(14) 0.33726(18) 0.0294(6) Uani 1 1 d . . . . .
C43 C 0.69917(17) 0.28089(16) 0.2648(2) 0.0378(7) Uani 1 1 d . . . . .
H43 H 0.6667 0.2552 0.2529 0.045 Uiso 1 1 calc R . . . .
C44 C 0.7415(2) 0.29350(18) 0.2109(2) 0.0450(9) Uani 1 1 d . . . . .
H44 H 0.7385 0.2774 0.1612 0.054 Uiso 1 1 calc R . . . .
C45 C 0.78898(19) 0.33026(17) 0.2306(2) 0.0438(9) Uani 1 1 d . . . . .
H45 H 0.8198 0.3385 0.1951 0.053 Uiso 1 1 calc R . . . .
C46 C 0.79093(17) 0.35464(16) 0.3023(2) 0.0369(8) Uani 1 1 d . . . . .
H46 H 0.8234 0.3800 0.3149 0.044 Uiso 1 1 calc R . . . .
C47 C 0.79626(16) 0.44739(15) 0.43421(19) 0.0339(7) Uani 1 1 d . . . . .
Cl1S Cl 0.78821(9) 0.41709(9) 0.04525(11) 0.1001(5) Uani 1 1 d . . . . .
C1S C 0.8266(3) 0.4640(3) 0.1083(3) 0.0686(14) Uani 1 1 d . . . . .
C2S C 0.7976(3) 0.4820(2) 0.1725(3) 0.0723(16) Uani 1 1 d . . . . .
H2S H 0.7575 0.4702 0.1818 0.087 Uiso 1 1 calc R . . . .
C3S C 0.8282(4) 0.5179(3) 0.2240(4) 0.087(2) Uani 1 1 d . . . . .
H3S H 0.8092 0.5298 0.2698 0.104 Uiso 1 1 calc R . . . .
C4S C 0.8870(4) 0.5368(3) 0.2087(4) 0.090(2) Uani 1 1 d . . . . .
H4S H 0.9077 0.5615 0.2436 0.108 Uiso 1 1 calc R . . . .
C5S C 0.9135(3) 0.5192(3) 0.1434(5) 0.0883(18) Uani 1 1 d . . . . .
H5S H 0.9526 0.5327 0.1317 0.106 Uiso 1 1 calc R . . . .
C6S C 0.8838(3) 0.4812(3) 0.0928(4) 0.0818(17) Uani 1 1 d . . . . .
H6S H 0.9032 0.4674 0.0482 0.098 Uiso 1 1 calc R . . . .


_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
Ru01 N1 2.032(3) . ?
Ru01 N3 2.222(3) . ?
Ru01 N4 2.138(3) . ?
Ru01 N5 2.087(3) . ?
Ru01 C12 2.071(3) . ?
Ru01 C47 1.831(4) . ?
O1 C8 1.376(5) . ?
O1 C33 1.419(5) . ?
O2 C14 1.372(4) . ?
O2 C34 1.428(5) . ?
O3 C24 1.367(4) . ?
O3 C35 1.434(5) . ?
O4 C30 1.374(4) . ?
O4 C36 1.420(5) . ?
O5 C47 1.157(4) . ?
N1 C1 1.372(4) . ?
N1 C4 1.331(4) . ?
N2 C1 1.320(4) . ?
N2 C17 1.341(4) . ?
N3 C17 1.400(4) . ?
N3 C20 1.343(4) . ?
N4 C37 1.351(4) . ?
N4 C41 1.333(4) . ?
N5 C42 1.364(4) . ?
N5 C46 1.346(5) . ?
C1 C2 1.463(4) . ?
C2 C3 1.376(5) . ?
C2 C5 1.470(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(5) . ?
C4 C11 1.454(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 C9 1.360(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(5) . ?
C11 C16 1.391(5) . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(5) . ?
C14 C15 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.451(4) . ?
C18 C19 1.386(5) . ?
C18 C21 1.465(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(5) . ?
C20 C27 1.470(5) . ?
C21 C22 1.407(5) . ?
C21 C26 1.396(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(5) . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(5) . ?
C27 C32 1.399(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.390(5) . ?
C37 C42 1.461(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
Cl1S C1S 1.755(7) . ?
C1S C2S 1.365(8) . ?
C1S C6S 1.365(9) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.393(10) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.410(11) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.353(10) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.402(10) . ?
C6S H6S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru01 N3 82.14(11) . . ?
N1 Ru01 N4 92.63(10) . . ?
N1 Ru01 N5 164.88(10) . . ?
N1 Ru01 C12 79.55(13) . . ?
N4 Ru01 N3 89.99(10) . . ?
N5 Ru01 N3 108.38(10) . . ?
N5 Ru01 N4 76.90(10) . . ?
C12 Ru01 N3 161.57(12) . . ?
C12 Ru01 N4 88.72(11) . . ?
C12 Ru01 N5 89.21(12) . . ?
C47 Ru01 N1 94.83(12) . . ?
C47 Ru01 N3 94.46(13) . . ?
C47 Ru01 N4 171.77(13) . . ?
C47 Ru01 N5 95.10(12) . . ?
C47 Ru01 C12 89.21(14) . . ?
C8 O1 C33 117.7(3) . . ?
C14 O2 C34 118.4(4) . . ?
C24 O3 C35 116.6(3) . . ?
C30 O4 C36 117.4(3) . . ?
C1 N1 Ru01 132.9(2) . . ?
C4 N1 Ru01 117.2(2) . . ?
C4 N1 C1 109.7(3) . . ?
C1 N2 C17 124.2(3) . . ?
C17 N3 Ru01 121.9(2) . . ?
C20 N3 Ru01 127.1(2) . . ?
C20 N3 C17 106.0(3) . . ?
C37 N4 Ru01 115.1(2) . . ?
C41 N4 Ru01 125.7(2) . . ?
C41 N4 C37 119.0(3) . . ?
C42 N5 Ru01 115.5(2) . . ?
C46 N5 Ru01 125.6(2) . . ?
C46 N5 C42 117.6(3) . . ?
N1 C1 C2 107.1(3) . . ?
N2 C1 N1 125.6(3) . . ?
N2 C1 C2 127.3(3) . . ?
C1 C2 C5 127.9(3) . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 C5 125.8(3) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.3(3) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 109.5(3) . . ?
N1 C4 C11 115.4(3) . . ?
C3 C4 C11 134.7(3) . . ?
C6 C5 C2 120.0(3) . . ?
C10 C5 C2 123.6(3) . . ?
C10 C5 C6 116.3(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(4) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
O1 C8 C7 123.7(3) . . ?
C9 C8 O1 116.7(4) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 121.5(3) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C4 114.7(3) . . ?
C16 C11 C4 124.6(3) . . ?
C16 C11 C12 120.5(3) . . ?
C11 C12 Ru01 112.2(2) . . ?
C13 C12 Ru01 130.5(3) . . ?
C13 C12 C11 117.3(3) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
O2 C14 C13 115.0(3) . . ?
O2 C14 C15 124.3(3) . . ?
C13 C14 C15 120.7(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 120.9(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N2 C17 N3 127.8(3) . . ?
N2 C17 C18 123.0(3) . . ?
N3 C17 C18 109.2(3) . . ?
C17 C18 C21 128.3(3) . . ?
C19 C18 C17 105.6(3) . . ?
C19 C18 C21 126.0(3) . . ?
C18 C19 H19 126.5 . . ?
C18 C19 C20 107.0(3) . . ?
C20 C19 H19 126.5 . . ?
N3 C20 C19 112.0(3) . . ?
N3 C20 C27 120.4(3) . . ?
C19 C20 C27 127.5(3) . . ?
C22 C21 C18 123.1(3) . . ?
C26 C21 C18 119.7(3) . . ?
C26 C21 C22 117.2(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
O3 C24 C23 115.9(3) . . ?
O3 C24 C25 124.8(3) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.7(3) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C20 121.7(3) . . ?
C28 C27 C32 118.8(3) . . ?
C32 C27 C20 119.5(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
O4 C30 C29 124.5(3) . . ?
O4 C30 C31 115.0(3) . . ?
C29 C30 C31 120.5(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 121.2(3) . . ?
N4 C37 C42 115.2(3) . . ?
C38 C37 C42 123.5(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.3(3) . . ?
C41 C40 H40 120.8 . . ?
N4 C41 C40 122.9(3) . . ?
N4 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N5 C42 C37 115.2(3) . . ?
N5 C42 C43 121.4(3) . . ?
C43 C42 C37 123.4(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(3) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(4) . . ?
C46 C45 H45 120.4 . . ?
N5 C46 C45 123.1(4) . . ?
N5 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
O5 C47 Ru01 176.0(3) . . ?
C2S C1S Cl1S 118.0(5) . . ?
C2S C1S C6S 122.0(6) . . ?
C6S C1S Cl1S 120.0(5) . . ?
C1S C2S H2S 120.8 . . ?
C1S C2S C3S 118.5(6) . . ?
C3S C2S H2S 120.8 . . ?
C2S C3S H3S 119.7 . . ?
C2S C3S C4S 120.5(6) . . ?
C4S C3S H3S 119.7 . . ?
C3S C4S H4S 120.5 . . ?
C5S C4S C3S 119.0(7) . . ?
C5S C4S H4S 120.5 . . ?
C4S C5S H5S 119.7 . . ?
C4S C5S C6S 120.6(7) . . ?
C6S C5S H5S 119.7 . . ?
C1S C6S C5S 119.3(6) . . ?
C1S C6S H6S 120.4 . . ?
C5S C6S H6S 120.4 . . ?

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
Ru01 N1 C1 N2 -1.9(5) . . . . ?
Ru01 N1 C1 C2 177.3(2) . . . . ?
Ru01 N1 C4 C3 -178.5(2) . . . . ?
Ru01 N1 C4 C11 -3.9(3) . . . . ?
Ru01 N3 C17 N2 25.6(4) . . . . ?
Ru01 N3 C17 C18 -155.4(2) . . . . ?
Ru01 N3 C20 C19 153.1(2) . . . . ?
Ru01 N3 C20 C27 -29.7(4) . . . . ?
Ru01 N4 C37 C38 175.7(2) . . . . ?
Ru01 N4 C37 C42 0.2(3) . . . . ?
Ru01 N4 C41 C40 -173.3(2) . . . . ?
Ru01 N5 C42 C37 -16.3(3) . . . . ?
Ru01 N5 C42 C43 164.2(3) . . . . ?
Ru01 N5 C46 C45 -164.1(3) . . . . ?
Ru01 C12 C13 C14 179.4(2) . . . . ?
O1 C8 C9 C10 178.8(4) . . . . ?
O2 C14 C15 C16 -174.9(3) . . . . ?
O3 C24 C25 C26 179.9(3) . . . . ?
O4 C30 C31 C32 -173.5(3) . . . . ?
N1 C1 C2 C3 -1.0(3) . . . . ?
N1 C1 C2 C5 176.3(3) . . . . ?
N1 C4 C11 C12 -3.8(4) . . . . ?
N1 C4 C11 C16 -178.7(3) . . . . ?
N2 C1 C2 C3 178.1(3) . . . . ?
N2 C1 C2 C5 -4.5(5) . . . . ?
N2 C17 C18 C19 178.9(3) . . . . ?
N2 C17 C18 C21 -3.9(5) . . . . ?
N3 C17 C18 C19 -0.1(4) . . . . ?
N3 C17 C18 C21 177.1(3) . . . . ?
N3 C20 C27 C28 120.0(4) . . . . ?
N3 C20 C27 C32 -59.2(4) . . . . ?
N4 C37 C38 C39 -1.8(5) . . . . ?
N4 C37 C42 N5 10.5(4) . . . . ?
N4 C37 C42 C43 -170.0(3) . . . . ?
N5 C42 C43 C44 2.0(5) . . . . ?
C1 N1 C4 C3 -2.6(3) . . . . ?
C1 N1 C4 C11 171.9(3) . . . . ?
C1 N2 C17 N3 -5.9(5) . . . . ?
C1 N2 C17 C18 175.2(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C5 C6 165.8(3) . . . . ?
C1 C2 C5 C10 -18.5(5) . . . . ?
C2 C3 C4 N1 1.9(4) . . . . ?
C2 C3 C4 C11 -171.2(3) . . . . ?
C2 C5 C6 C7 175.7(4) . . . . ?
C2 C5 C10 C9 -175.6(4) . . . . ?
C3 C2 C5 C6 -17.3(5) . . . . ?
C3 C2 C5 C10 158.3(4) . . . . ?
C3 C4 C11 C12 168.9(3) . . . . ?
C3 C4 C11 C16 -5.9(6) . . . . ?
C4 N1 C1 N2 -176.9(3) . . . . ?
C4 N1 C1 C2 2.3(3) . . . . ?
C4 C11 C12 Ru01 9.3(3) . . . . ?
C4 C11 C12 C13 -169.7(3) . . . . ?
C4 C11 C16 C15 170.4(3) . . . . ?
C5 C2 C3 C4 -177.9(3) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C5 C10 C9 0.2(6) . . . . ?
C6 C7 C8 O1 -178.7(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C5 -0.1(7) . . . . ?
C10 C5 C6 C7 -0.2(6) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C12 C11 C16 C15 -4.2(5) . . . . ?
C12 C13 C14 O2 176.3(3) . . . . ?
C12 C13 C14 C15 -3.2(5) . . . . ?
C13 C14 C15 C16 4.5(5) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C16 C11 C12 Ru01 -175.6(2) . . . . ?
C16 C11 C12 C13 5.4(4) . . . . ?
C17 N2 C1 N1 -8.2(5) . . . . ?
C17 N2 C1 C2 172.8(3) . . . . ?
C17 N3 C20 C19 -2.0(4) . . . . ?
C17 N3 C20 C27 175.2(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C17 C18 C21 C22 30.8(5) . . . . ?
C17 C18 C21 C26 -148.6(3) . . . . ?
C18 C19 C20 N3 1.9(4) . . . . ?
C18 C19 C20 C27 -175.0(3) . . . . ?
C18 C21 C22 C23 -177.4(3) . . . . ?
C18 C21 C26 C25 177.4(3) . . . . ?
C19 C18 C21 C22 -152.6(3) . . . . ?
C19 C18 C21 C26 28.0(5) . . . . ?
C19 C20 C27 C28 -63.3(5) . . . . ?
C19 C20 C27 C32 117.5(4) . . . . ?
C20 N3 C17 N2 -177.7(3) . . . . ?
C20 N3 C17 C18 1.2(3) . . . . ?
C20 C27 C28 C29 -172.6(3) . . . . ?
C20 C27 C32 C31 174.5(3) . . . . ?
C21 C18 C19 C20 -178.3(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
C22 C23 C24 O3 179.9(3) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
C27 C28 C29 C30 -2.3(6) . . . . ?
C28 C27 C32 C31 -4.8(5) . . . . ?
C28 C29 C30 O4 175.3(4) . . . . ?
C28 C29 C30 C31 -4.1(6) . . . . ?
C29 C30 C31 C32 5.9(5) . . . . ?
C30 C31 C32 C27 -1.5(5) . . . . ?
C32 C27 C28 C29 6.7(5) . . . . ?
C33 O1 C8 C7 -1.9(6) . . . . ?
C33 O1 C8 C9 179.3(4) . . . . ?
C34 O2 C14 C13 173.6(4) . . . . ?
C34 O2 C14 C15 -6.9(6) . . . . ?
C35 O3 C24 C23 -174.7(3) . . . . ?
C35 O3 C24 C25 6.9(5) . . . . ?
C36 O4 C30 C29 -13.5(6) . . . . ?
C36 O4 C30 C31 165.9(4) . . . . ?
C37 N4 C41 C40 1.9(5) . . . . ?
C37 C38 C39 C40 1.7(5) . . . . ?
C37 C42 C43 C44 -177.5(3) . . . . ?
C38 C37 C42 N5 -164.9(3) . . . . ?
C38 C37 C42 C43 14.6(5) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 N4 -1.9(5) . . . . ?
C41 N4 C37 C38 -0.1(4) . . . . ?
C41 N4 C37 C42 -175.6(3) . . . . ?
C42 N5 C46 C45 2.5(5) . . . . ?
C42 C37 C38 C39 173.4(3) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 -2.4(6) . . . . ?
C44 C45 C46 N5 0.6(6) . . . . ?
C46 N5 C42 C37 175.8(3) . . . . ?
C46 N5 C42 C43 -3.7(5) . . . . ?
Cl1S C1S C2S C3S 178.3(4) . . . . ?
Cl1S C1S C6S C5S 179.3(5) . . . . ?
C1S C2S C3S C4S 2.1(8) . . . . ?
C2S C1S C6S C5S -1.2(9) . . . . ?
C2S C3S C4S C5S -0.4(9) . . . . ?
C3S C4S C5S C6S -2.1(10) . . . . ?
C4S C5S C6S C1S 2.9(10) . . . . ?
C6S C1S C2S C3S -1.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mha131_0m
_database_code_depnum_ccdc_archive 'CCDC 1419507'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RADNT01_mha131_0m           
;
PROBLEM: 
The radiation type should contain one of the following
*  Cu K\a 
*  Mo K\a 
*  Ag K\a 
* neutron
* synchrotron

RESPONSE: 
A Bruker Metaljet with a liquid Ga source was employed for data collection.
;

_vrf_PLAT241_mha131_0m           
;
PROBLEM: 
High Ueq as Compared to Neighbors for ..... O9 Check

RESPONSE: 
slightly disordered terminal methoxy group.
;

_vrf_PLAT300_mha131_0m           
;
PROBLEM:
Atom Site Occupancy of *O8A is Constrained at 0.500 Check
Atom Site Occupancy of *O8B is Constrained at 0.500 Check
Atom Site Occupancy of *C70A is Constrained at 0.500 Check
Atom Site Occupancy of *C70B is Constrained at 0.500 Check
Atom Site Occupancy of *C71A is Constrained at 0.500 Check
Atom Site Occupancy of *C71B is Constrained at 0.500 Check
Atom Site Occupancy of *C72A is Constrained at 0.500 Check
Atom Site Occupancy of *C72B is Constrained at 0.500 Check
Atom Site Occupancy of *C73A is Constrained at 0.500 Check
Atom Site Occupancy of *C73B is Constrained at 0.500 Check
Atom Site Occupancy of *C74A is Constrained at 0.500 Check
Atom Site Occupancy of *C74B is Constrained at 0.500 Check
Atom Site Occupancy of *C75A is Constrained at 0.500 Check
Atom Site Occupancy of *C75B is Constrained at 0.500 Check
Atom Site Occupancy of *C84A is Constrained at 0.500 Check
Atom Site Occupancy of *C84B is Constrained at 0.500 Check

RESPONSE: 
disordered 4-methoxyphenyl moieties which were modelled over
two positions; the occupancy was freely refined, and then it 
was fixed at the obtained values (0.5 : 0.5). 
;

_vrf_PLAT342_mha131_0m           
;
PROBLEM: 
Low Bond Precision on C-C Bonds ............... 0.0114 Ang.

RESPONSE: 
disorder present in the structure.
;

_vrf_PLAT906_mha131_0m           
;
PROBLEM: 
Large K value in the Analysis of Variance ...... 6.697 Check
Large K value in the Analysis of Variance ...... 2.596 Check

RESPONSE: 
most probably due to overestimated Fo, as integration and
absorption correction rutines were not optimized for Ga radiation.
;

_vrf_PLAT911_mha131_0m           
;
PROBLEM: 
Missing # FCF Refl Between THmin & STh/L= 0.600 39 Report

RESPONSE: 
overflow
;

_vrf_ABSMU01_mha131_0m           
;
PROBLEM: 
Calculation of _exptl_absorpt_correction_mu
not performed for this radiation type.

RESPONSE: 
A Bruker Metaljet with a liquid Ga source was employed for data collection.
;

_vrf_PLAT003_mha131_0m           
;
PROBLEM: 
Number of Uiso or Uij Restrained non-H Atoms ... 128 Report

RESPONSE: 
used to model the disordered 4-methoxyphenyl groups.
;

_vrf_PLAT083_mha131_0m           
;
PROBLEM: 
SHELXL Second Parameter in WGHT Unusually Large. 22.96 Why ?

RESPONSE: 
no twin law was detected with TwinRotMat routine from PLATON; 
treatment for non-merohedrally twinned crystal data was performed using 
cell_now (2 and 3 domains)/ twinabs/ BASF and HKLF5; the models obtained 
were worse than the present model, therefore the twinning treatment 
was not retained; 
poor quality of the crystal resulted in poor overall quality of the data set; 
disorder present in the structure.
;

_vrf_PLAT176_mha131_0m           
;
PROBLEM: 
The CIF-Embedded .res File Contains SADI Records 3 Report

RESPONSE: 
used to model the disordered terminal 4-methoxyphenyl groups.
;

_vrf_PLAT178_mha131_0m           
;
PROBLEM: 
The CIF-Embedded .res File Contains SIMU Records 1 Report

RESPONSE: 
disordered structure; used to model the disorder.
;

_vrf_PLAT335_mha131_0m           
;
PROBLEM: 
Check Large C6 Ring C-C Range C40 -C48 0.15 Ang.

RESPONSE: 
Checked; atoms part of a modelled disordered moiety.
;

_vrf_PLAT432_mha131_0m           
;
PROBLEM: 
Short Inter X...Y Contact C3 .. C85 .. 3.16 Ang.
Short Inter X...Y Contact C35 .. C63 .. 3.11 Ang.
Short Inter X...Y Contact C35 .. C64 .. 3.16 Ang.

RESPONSE: 
Checked. Short contacts involving atoms from 
disordered terminal methoxy groups.
;



_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H37 N5 O5 Ru'
_chemical_formula_sum            'C49 H37 N5 O5 Ru'
_chemical_formula_weight         876.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5660 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.6633(7)
_cell_length_b                   24.0100(10)
_cell_length_c                   21.6141(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.679(2)
_cell_angle_gamma                90
_cell_volume                     7863.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100
_cell_measurement_theta_max      54.10
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1701 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.8019.
The λ/2 correction factor is 0.00150.
;
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture Metaljet diffractometer equipped with a Photon 100 CMOS 
Detector, a Helios MX optics and a Kappa goniometer. The crystal-to-detector 
distance was 4.0 cm, and the data collection was carried out in 1024 x 1024 
pixel mode.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83129
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.295
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10422
_reflns_number_total             14471
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
'Olex2 (Dolomanov et al., 2009), ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  
'Olex2 (Dolomanov et al., 2009), publCIF (Westrip, 2010)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         14471
_refine_ls_number_restraints     6885
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      0.875
_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)+(0.0920P)²+22.9560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C70A \\sim C67-C70B
 with sigma of 0.02
 C73A-O8A \\sim C73B-O8B
 with sigma of 0.02
 O8A-C84A \\sim O8B-C84B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4.5A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C70A, C75A, C74A, C73A, C72A, C71A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C81, C80, C79, C78, C77
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C73A(0.5) C74A(0.5) H74A(0.5) C75A(0.5) H75A(0.5) C70A(0.5)
 C71A(0.5) H71A(0.5) C72A(0.5) H72A(0.5) O8A(0.5) C84A(0.5) H84A(0.5) H84B(0.5)
 H84C(0.5) C73B(0.5) C74B(0.5) H74B(0.5) C75B(0.5) H75B(0.5) C70B(0.5)
 C71B(0.5) H71B(0.5) C72B(0.5) H72B(0.5) O8B(0.5) C84B(0.5) H84D(0.5) H84E(0.5)
 H84F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C58(H58), C37(H37), C56(H56), C87(H87), C39(H39), C9(H9), C23(H23),
 C38(H38), C6(H6), C65(H65), C28(H28), C19(H19), C31(H31), C64(H64), C42(H42),
 C52(H52), C90(H90), C26(H26), C10(H10), C3(H3), C32(H32), C7(H7), C81(H81),
 C16(H16), C59(H59), C62(H62), C55(H55), C86(H86), C95(H95), C44(H44), C22(H22),
  C91(H91), C13(H13), C80(H80), C88(H88), C25(H25), C29(H29), C45(H45),
 C41(H41), C94(H94), C15(H15), C77(H77), C74A(H74A), C75A(H75A), C71A(H71A),
 C72A(H72A), C68(H68), C78(H78), C93(H93), C74B(H74B), C75B(H75B), C71B(H71B),
 C72B(H72B)
6.b Fitted hexagon refined as free rotating group:
 C73A(C74A,C75A,C70A,C71A,C72A), C73B(C74B,C75B,C70B,C71B,C72B)
6.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C83(H83A,H83B,H83C), C82(H82A,H82B,H82C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C85(H85A,H85B,H85C),
 C84A(H84A,H84B,H84C), C84B(H84D,H84E,H84F)
;
_atom_sites_solution_hydrogens   geom
_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
Ru1 Ru 0.42692(3) 0.51310(2) 0.26513(3) 0.05370(16) Uani 1 1 d . U . . .
Ru2 Ru 0.09089(3) 0.16333(2) 0.25994(3) 0.05918(17) Uani 1 1 d . U . . .
C57 C 0.5702(4) 0.3021(3) 0.2358(4) 0.0633(17) Uani 1 1 d . U . . .
O5 O 0.3952(3) 0.6223(2) 0.1985(2) 0.0652(12) Uani 1 1 d . U . . .
N1 N 0.3118(4) 0.4796(2) 0.2155(3) 0.0579(13) Uani 1 1 d . U . . .
C4 C 0.3101(4) 0.4540(3) 0.1608(3) 0.0594(16) Uani 1 1 d . U . . .
N5 N 0.5592(4) 0.5259(3) 0.3111(3) 0.0584(13) Uani 1 1 d . U . . .
N3 N 0.3577(3) 0.5289(2) 0.3404(3) 0.0555(12) Uani 1 1 d . U . . .
C21 C 0.1778(4) 0.4882(3) 0.4165(3) 0.0598(16) Uani 1 1 d . U . . .
O1 O -0.1549(3) 0.3561(2) 0.1929(3) 0.0741(14) Uani 1 1 d . U . . .
C46 C 0.6088(5) 0.5703(3) 0.3066(4) 0.0650(17) Uani 1 1 d . U . . .
H46 H 0.5809 0.6026 0.2853 0.078 Uiso 1 1 calc R . . . .
N8 N 0.1944(4) 0.1554(2) 0.3490(3) 0.0609(13) Uani 1 1 d . U . . .
O2 O 0.6251(4) 0.4789(3) 0.0875(3) 0.0852(16) Uani 1 1 d . U . . .
C27 C 0.4680(4) 0.5833(3) 0.4221(3) 0.0573(15) Uani 1 1 d . U . . .
C58 C 0.5584(5) 0.2517(3) 0.2630(4) 0.0700(18) Uani 1 1 d . U . . .
H58 H 0.6081 0.2325 0.2884 0.084 Uiso 1 1 calc R . . . .
C37 C 0.4114(5) 0.3898(3) 0.3124(4) 0.0631(16) Uani 1 1 d . U . . .
H37 H 0.3515 0.3906 0.2886 0.076 Uiso 1 1 calc R . . . .
N9 N 0.0782(4) 0.2461(2) 0.2929(3) 0.0602(13) Uani 1 1 d . U . . .
C56 C 0.4996(5) 0.3284(3) 0.1951(4) 0.0657(17) Uani 1 1 d . U . . .
H56 H 0.5077 0.3622 0.1744 0.079 Uiso 1 1 calc R . . . .
N4 N 0.4607(4) 0.4346(2) 0.3122(3) 0.0571(12) Uani 1 1 d . U . . .
O10 O 0.1037(4) 0.0445(2) 0.2251(3) 0.0776(14) Uani 1 1 d . U . . .
C18 C 0.2580(4) 0.5066(3) 0.4003(4) 0.0594(16) Uani 1 1 d . U . . .
C54 C 0.4015(5) 0.2553(3) 0.2135(4) 0.0630(16) Uani 1 1 d . U . . .
C50 C 0.2775(4) 0.2019(3) 0.2500(4) 0.0611(16) Uani 1 1 d . U . . .
O7 O -0.1949(4) 0.1991(3) 0.0473(3) 0.0799(15) Uani 1 1 d . U . . .
C20 C 0.3885(4) 0.5473(3) 0.4007(3) 0.0548(14) Uani 1 1 d . U . . .
O6 O 0.6552(3) 0.3220(3) 0.2516(3) 0.0801(15) Uani 1 1 d . U . . .
C63 C -0.1064(5) 0.2020(3) 0.0780(4) 0.0692(19) Uani 1 1 d . U . . .
O4 O 0.6808(3) 0.6911(2) 0.4800(2) 0.0723(13) Uani 1 1 d . U . . .
N7 N 0.3189(4) 0.1925(2) 0.3102(3) 0.0624(14) Uani 1 1 d . U . . .
C8 C -0.0741(4) 0.3727(3) 0.1861(4) 0.0616(17) Uani 1 1 d . U . . .
O3 O -0.0531(3) 0.4351(3) 0.4578(3) 0.0793(15) Uani 1 1 d . U . . .
C61 C 0.0199(5) 0.1848(3) 0.1687(4) 0.0653(17) Uani 1 1 d . U . . .
C66 C 0.2813(5) 0.1718(3) 0.3545(4) 0.0625(16) Uani 1 1 d . U . . .
C67 C 0.3300(5) 0.1708(3) 0.4222(4) 0.0662(17) Uani 1 1 d D U . . .
C87 C 0.1161(5) 0.3408(3) 0.3191(4) 0.0709(19) Uani 1 1 d . U . . .
H87 H 0.1567 0.3705 0.3208 0.085 Uiso 1 1 calc R . . . .
C76 C 0.1096(5) 0.1231(3) 0.4271(4) 0.0694(17) Uani 1 1 d . U . . .
N10 N -0.0269(4) 0.1567(3) 0.2875(3) 0.0647(14) Uani 1 1 d . U . . .
C39 C 0.5311(6) 0.3389(4) 0.3787(4) 0.0758(19) Uani 1 1 d . U . . .
H39 H 0.5543 0.3064 0.4019 0.091 Uiso 1 1 calc R . . . .
C9 C -0.0489(5) 0.4257(3) 0.2076(4) 0.0670(18) Uani 1 1 d . U . . .
H9 H -0.0883 0.4487 0.2231 0.080 Uiso 1 1 calc R . . . .
C23 C 0.0202(5) 0.4821(4) 0.3937(4) 0.078(2) Uani 1 1 d . U . . .
H23 H -0.0360 0.4909 0.3666 0.093 Uiso 1 1 calc R . . . .
C38 C 0.4446(6) 0.3407(3) 0.3467(4) 0.0708(18) Uani 1 1 d . U . . .
H38 H 0.4071 0.3097 0.3472 0.085 Uiso 1 1 calc R . . . .
C6 C 0.0633(5) 0.3601(3) 0.1609(3) 0.0626(16) Uani 1 1 d . U . . .
H6 H 0.1021 0.3369 0.1450 0.075 Uiso 1 1 calc R . . . .
C48 C 0.5479(5) 0.4315(3) 0.3446(3) 0.0620(16) Uani 1 1 d . U . . .
C65 C 0.0373(5) 0.2291(3) 0.0705(4) 0.0705(19) Uani 1 1 d . U . . .
H65 H 0.0743 0.2453 0.0467 0.085 Uiso 1 1 calc R . . . .
C28 C 0.5234(5) 0.5774(3) 0.4818(4) 0.0601(16) Uani 1 1 d . U . . .
H28 H 0.5118 0.5489 0.5091 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3312(4) 0.5332(3) 0.4392(4) 0.0579(15) Uani 1 1 d . U . . .
H19 H 0.3408 0.5406 0.4836 0.070 Uiso 1 1 calc R . . . .
C31 C 0.5528(5) 0.6628(3) 0.4049(4) 0.0663(18) Uani 1 1 d . U . . .
H31 H 0.5616 0.6928 0.3786 0.080 Uiso 1 1 calc R . . . .
C53 C 0.1685(5) 0.2116(3) 0.1638(4) 0.0625(16) Uani 1 1 d . U . . .
C49 C 0.4069(4) 0.5806(3) 0.2256(3) 0.0544(14) Uani 1 1 d . U . . .
C17 C 0.2769(4) 0.5043(3) 0.3386(3) 0.0563(15) Uani 1 1 d . U . . .
C64 C -0.0541(5) 0.2267(4) 0.0438(4) 0.075(2) Uani 1 1 d . U . . .
H64 H -0.0793 0.2420 0.0026 0.089 Uiso 1 1 calc R . . . .
N6 N 0.1897(4) 0.1903(3) 0.2225(3) 0.0612(13) Uani 1 1 d . U . . .
C42 C 0.7290(5) 0.4289(4) 0.4022(4) 0.0725(19) Uani 1 1 d . U . . .
H42 H 0.7906 0.4276 0.4213 0.087 Uiso 1 1 calc R . . . .
C52 C 0.2418(5) 0.2382(3) 0.1500(4) 0.0647(17) Uani 1 1 d . U . . .
H52 H 0.2430 0.2567 0.1114 0.078 Uiso 1 1 calc R . . . .
N2 N 0.2203(4) 0.4783(2) 0.2897(3) 0.0593(13) Uani 1 1 d . U . . .
C90 C -0.0988(6) 0.3085(4) 0.3550(4) 0.084(2) Uani 1 1 d . U . . .
H90 H -0.1145 0.3428 0.3710 0.100 Uiso 1 1 calc R . . . .
C5 C 0.0915(5) 0.4138(3) 0.1829(3) 0.0616(16) Uani 1 1 d . U . . .
C69 C 0.1883(5) 0.1454(3) 0.4091(4) 0.0653(17) Uani 1 1 d . U . . .
C2 C 0.1804(4) 0.4334(3) 0.1833(4) 0.0605(16) Uani 1 1 d . U . . .
C60 C 0.0746(5) 0.2082(3) 0.1314(3) 0.0621(16) Uani 1 1 d . U . . .
C96 C -0.0528(5) 0.2065(3) 0.3104(4) 0.0636(17) Uani 1 1 d . U . . .
C40 C 0.5858(5) 0.3840(3) 0.3779(4) 0.0667(17) Uani 1 1 d . U . . .
C26 C 0.1822(5) 0.4587(3) 0.4727(4) 0.0645(17) Uani 1 1 d . U . . .
H26 H 0.2383 0.4511 0.5008 0.077 Uiso 1 1 calc R . . . .
C24 C 0.0252(5) 0.4519(3) 0.4480(4) 0.0663(18) Uani 1 1 d . U . . .
C47 C 0.6007(4) 0.4800(3) 0.3429(3) 0.0598(15) Uani 1 1 d . U . . .
C10 C 0.0332(4) 0.4455(3) 0.2065(4) 0.0632(17) Uani 1 1 d . U . . .
H10 H 0.0501 0.4818 0.2224 0.076 Uiso 1 1 calc R . . . .
C3 C 0.2289(5) 0.4251(3) 0.1384(4) 0.0682(18) Uani 1 1 d . U . . .
H3 H 0.2111 0.4041 0.1000 0.082 Uiso 1 1 calc R . . . .
C32 C 0.4818(5) 0.6274(3) 0.3843(3) 0.0626(17) Uani 1 1 d . U . . .
H32 H 0.4419 0.6333 0.3437 0.075 Uiso 1 1 calc R . . . .
C7 C -0.0189(5) 0.3401(3) 0.1616(3) 0.0634(17) Uani 1 1 d . U . . .
H7 H -0.0371 0.3041 0.1452 0.076 Uiso 1 1 calc R . . . .
C11 C 0.3904(5) 0.4590(3) 0.1393(4) 0.0632(16) Uani 1 1 d . U . . .
C81 C 0.0670(6) 0.0753(4) 0.3992(4) 0.080(2) Uani 1 1 d . U . . .
H81 H 0.0867 0.0565 0.3668 0.096 Uiso 1 1 calc R . . . .
C16 C 0.4015(5) 0.4398(3) 0.0805(4) 0.0694(18) Uani 1 1 d . U . . .
H16 H 0.3540 0.4214 0.0516 0.083 Uiso 1 1 calc R . . . .
C59 C 0.4760(4) 0.2291(3) 0.2540(4) 0.0672(17) Uani 1 1 d . U . . .
H59 H 0.4686 0.1954 0.2751 0.081 Uiso 1 1 calc R . . . .
C62 C -0.0702(5) 0.1813(3) 0.1398(4) 0.0635(17) Uani 1 1 d . U . . .
H62 H -0.1080 0.1645 0.1625 0.076 Uiso 1 1 calc R . . . .
C55 C 0.4166(5) 0.3046(3) 0.1849(4) 0.0653(17) Uani 1 1 d . U . . .
H55 H 0.3680 0.3229 0.1570 0.078 Uiso 1 1 calc R . . . .
C86 C 0.1323(5) 0.2894(3) 0.2959(4) 0.0675(18) Uani 1 1 d . U . . .
H86 H 0.1843 0.2846 0.2815 0.081 Uiso 1 1 calc R . . . .
C95 C -0.0836(5) 0.1153(4) 0.2800(4) 0.0736(19) Uani 1 1 d . U . . .
H95 H -0.0670 0.0809 0.2649 0.088 Uiso 1 1 calc R . . . .
C1 C 0.2360(4) 0.4679(3) 0.2333(4) 0.0576(15) Uani 1 1 d . U . . .
C30 C 0.6116(5) 0.6544(3) 0.4648(3) 0.0597(16) Uani 1 1 d . U . . .
C97 C 0.0051(5) 0.2534(3) 0.3140(3) 0.0630(16) Uani 1 1 d . U . . .
C36 C 0.7363(5) 0.6882(4) 0.5442(4) 0.078(2) Uani 1 1 d . U . . .
H36A H 0.7816 0.7173 0.5503 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.7648 0.6516 0.5513 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.7004 0.6938 0.5748 0.117 Uiso 1 1 calc GR . . . .
C44 C 0.7418(5) 0.5257(4) 0.3622(4) 0.074(2) Uani 1 1 d . U . . .
H44 H 0.8041 0.5258 0.3781 0.088 Uiso 1 1 calc R . . . .
C22 C 0.0960(5) 0.5003(4) 0.3774(4) 0.0723(19) Uani 1 1 d . U . . .
H22 H 0.0912 0.5211 0.3393 0.087 Uiso 1 1 calc R . . . .
C91 C -0.1537(6) 0.2646(4) 0.3493(4) 0.084(2) Uani 1 1 d . U . . .
H91 H -0.2079 0.2693 0.3609 0.101 Uiso 1 1 calc R . . . .
C13 C 0.5390(5) 0.4940(3) 0.1646(4) 0.0653(17) Uani 1 1 d . U . . .
H13 H 0.5863 0.5133 0.1925 0.078 Uiso 1 1 calc R . . . .
C80 C -0.0056(6) 0.0549(4) 0.4195(4) 0.088(2) Uani 1 1 d . U . . .
H80 H -0.0335 0.0214 0.4015 0.105 Uiso 1 1 calc R . . . .
C88 C 0.0418(6) 0.3487(4) 0.3394(4) 0.078(2) Uani 1 1 d . U . . .
H88 H 0.0297 0.3840 0.3549 0.093 Uiso 1 1 calc R . . . .
C51 C 0.3115(5) 0.2321(3) 0.2037(4) 0.0627(16) Uani 1 1 d . U . . .
C12 C 0.4610(5) 0.4864(3) 0.1835(3) 0.0604(16) Uani 1 1 d . U . . .
C25 C 0.1055(5) 0.4397(3) 0.4888(4) 0.0675(18) Uani 1 1 d . U . . .
H25 H 0.1092 0.4190 0.5268 0.081 Uiso 1 1 calc R . . . .
C29 C 0.5968(5) 0.6123(3) 0.5040(4) 0.0638(17) Uani 1 1 d . U . . .
H29 H 0.6355 0.6068 0.5452 0.077 Uiso 1 1 calc R . . . .
C45 C 0.7001(5) 0.5710(4) 0.3319(4) 0.0715(19) Uani 1 1 d . U . . .
H45 H 0.7329 0.6035 0.3278 0.086 Uiso 1 1 calc R . . . .
C83 C -0.2538(5) 0.1759(4) 0.0799(5) 0.083(2) Uani 1 1 d . U . . .
H83A H -0.3147 0.1822 0.0550 0.125 Uiso 1 1 calc GR . . . .
H83B H -0.2448 0.1935 0.1219 0.125 Uiso 1 1 calc GR . . . .
H83C H -0.2430 0.1358 0.0853 0.125 Uiso 1 1 calc GR . . . .
C14 C 0.5508(5) 0.4743(3) 0.1062(4) 0.0701(19) Uani 1 1 d . U . . .
C41 C 0.6812(5) 0.3848(4) 0.4065(4) 0.076(2) Uani 1 1 d . U . . .
H41 H 0.7090 0.3528 0.4285 0.091 Uiso 1 1 calc R . . . .
C94 C -0.1659(5) 0.1185(4) 0.2927(5) 0.080(2) Uani 1 1 d . U . . .
H94 H -0.2047 0.0874 0.2846 0.097 Uiso 1 1 calc R . . . .
C89 C -0.0172(5) 0.3042(3) 0.3373(4) 0.0700(19) Uani 1 1 d . U . . .
C92 C -0.1345(5) 0.2115(4) 0.3266(4) 0.075(2) Uani 1 1 d . U . . .
C15 C 0.4810(5) 0.4474(4) 0.0639(4) 0.076(2) Uani 1 1 d . U . . .
H15 H 0.4877 0.4342 0.0240 0.091 Uiso 1 1 calc R . . . .
C77 C 0.0794(6) 0.1495(4) 0.4732(4) 0.087(2) Uani 1 1 d . U . . .
H77 H 0.1091 0.1819 0.4928 0.104 Uiso 1 1 calc R . . . .
C73A C 0.6046(7) 0.1978(7) 0.4947(9) 0.086(4) Uani 0.5 1 d D U P A 1
C74A C 0.5447(11) 0.2160(9) 0.5280(9) 0.086(4) Uani 0.5 1 d G U P A 1
H74A H 0.5652 0.2335 0.5685 0.103 Uiso 0.5 1 calc R . P A 1
C75A C 0.4547(10) 0.2085(11) 0.5021(12) 0.077(4) Uani 0.5 1 d G U P A 1
H75A H 0.4137 0.2209 0.5249 0.092 Uiso 0.5 1 calc R . P A 1
C70A C 0.4246(7) 0.1829(12) 0.4429(12) 0.072(4) Uani 0.5 1 d DG U P A 1
C71A C 0.4846(12) 0.1647(9) 0.4096(9) 0.081(4) Uani 0.5 1 d G U P A 1
H71A H 0.4641 0.1472 0.3692 0.097 Uiso 0.5 1 calc R . P A 1
C72A C 0.5746(10) 0.1722(7) 0.4355(9) 0.082(4) Uani 0.5 1 d G U P A 1
H72A H 0.6155 0.1598 0.4128 0.099 Uiso 0.5 1 calc R . P A 1
C68 C 0.2687(5) 0.1564(3) 0.4544(4) 0.0702(18) Uani 1 1 d . U . . .
H68 H 0.2786 0.1541 0.4995 0.084 Uiso 1 1 calc R . . . .
C82 C 0.6684(5) 0.3772(4) 0.2291(5) 0.084(2) Uani 1 1 d . U . . .
H82A H 0.6556 0.3771 0.1823 0.126 Uiso 1 1 calc GR . . . .
H82B H 0.7298 0.3887 0.2471 0.126 Uiso 1 1 calc GR . . . .
H82C H 0.6288 0.4035 0.2427 0.126 Uiso 1 1 calc GR . . . .
C35 C -0.0506(6) 0.4010(5) 0.5100(6) 0.099(3) Uani 1 1 d . U . . .
H35A H -0.0133 0.3686 0.5083 0.148 Uiso 1 1 calc GR . . . .
H35B H -0.1105 0.3885 0.5090 0.148 Uiso 1 1 calc GR . . . .
H35C H -0.0262 0.4218 0.5495 0.148 Uiso 1 1 calc GR . . . .
C78 C 0.0060(6) 0.1301(5) 0.4925(5) 0.094(2) Uani 1 1 d . U . . .
H78 H -0.0143 0.1495 0.5243 0.113 Uiso 1 1 calc R . . . .
C98 C 0.0979(5) 0.0915(3) 0.2369(4) 0.0638(17) Uani 1 1 d . U . . .
O9 O -0.1082(5) 0.0686(4) 0.4863(4) 0.122(3) Uani 1 1 d . U . . .
C33 C -0.1809(5) 0.2997(3) 0.1766(4) 0.073(2) Uani 1 1 d . U . . .
H33A H -0.1882 0.2941 0.1306 0.110 Uiso 1 1 calc GR . . . .
H33B H -0.2369 0.2921 0.1873 0.110 Uiso 1 1 calc GR . . . .
H33C H -0.1354 0.2744 0.2006 0.110 Uiso 1 1 calc GR . . . .
C43 C 0.6923(5) 0.4783(4) 0.3701(4) 0.0681(18) Uani 1 1 d . U . . .
C93 C -0.1907(5) 0.1661(4) 0.3165(4) 0.079(2) Uani 1 1 d . U . . .
H93 H -0.2465 0.1684 0.3262 0.095 Uiso 1 1 calc R . . . .
C34 C 0.6983(6) 0.5107(5) 0.1261(6) 0.098(3) Uani 1 1 d . U . . .
H34A H 0.7433 0.5158 0.1023 0.147 Uiso 1 1 calc GR . . . .
H34B H 0.7239 0.4906 0.1659 0.147 Uiso 1 1 calc GR . . . .
H34C H 0.6771 0.5472 0.1360 0.147 Uiso 1 1 calc GR . . . .
C79 C -0.0369(6) 0.0826(5) 0.4648(5) 0.090(2) Uani 1 1 d . U . . .
C85 C -0.1573(9) 0.0240(6) 0.4569(6) 0.122(4) Uani 1 1 d . U . . .
H85A H -0.1833 0.0329 0.4117 0.183 Uiso 1 1 calc GR . . . .
H85B H -0.2045 0.0161 0.4780 0.183 Uiso 1 1 calc GR . . . .
H85C H -0.1192 -0.0087 0.4599 0.183 Uiso 1 1 calc GR . . . .
O8A O 0.6916(9) 0.2032(8) 0.5228(9) 0.100(5) Uani 0.5 1 d D U P A 1
C84A C 0.7523(15) 0.1821(13) 0.4873(13) 0.109(7) Uani 0.5 1 d D U P A 1
H84A H 0.7410 0.2008 0.4458 0.164 Uiso 0.5 1 calc GR . P A 1
H84B H 0.7435 0.1419 0.4808 0.164 Uiso 0.5 1 calc GR . P A 1
H84C H 0.8131 0.1893 0.5116 0.164 Uiso 0.5 1 calc GR . P A 1
C73B C 0.6060(6) 0.1777(6) 0.5069(8) 0.069(4) Uani 0.5 1 d D U P A 2
C74B C 0.5484(10) 0.2016(7) 0.5387(8) 0.071(4) Uani 0.5 1 d G U P A 2
H74B H 0.5707 0.2181 0.5796 0.085 Uiso 0.5 1 calc R . P A 2
C75B C 0.4581(9) 0.2013(10) 0.5108(10) 0.069(4) Uani 0.5 1 d G U P A 2
H75B H 0.4187 0.2177 0.5326 0.082 Uiso 0.5 1 calc R . P A 2
C70B C 0.4254(6) 0.1772(11) 0.4510(11) 0.066(4) Uani 0.5 1 d DG U P A 2
C71B C 0.4830(10) 0.1534(8) 0.4191(8) 0.070(4) Uani 0.5 1 d G U P A 2
H71B H 0.4606 0.1369 0.3783 0.084 Uiso 0.5 1 calc R . P A 2
C72B C 0.5733(9) 0.1536(6) 0.4471(8) 0.069(4) Uani 0.5 1 d G U P A 2
H72B H 0.6126 0.1373 0.4253 0.083 Uiso 0.5 1 calc R . P A 2
O8B O 0.6919(8) 0.1776(7) 0.5408(7) 0.085(4) Uani 0.5 1 d D U P A 2
C84B C 0.7540(11) 0.1484(11) 0.5125(10) 0.089(6) Uani 0.5 1 d D U P A 2
H84D H 0.7496 0.1630 0.4695 0.133 Uiso 0.5 1 calc GR . P A 2
H84E H 0.7401 0.1085 0.5099 0.133 Uiso 0.5 1 calc GR . P A 2
H84F H 0.8141 0.1540 0.5391 0.133 Uiso 0.5 1 calc GR . 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 N1 2.018(5) . ?
Ru1 N5 2.081(5) . ?
Ru1 N3 2.204(6) . ?
Ru1 N4 2.144(6) . ?
Ru1 C49 1.821(7) . ?
Ru1 C12 2.070(7) . ?
Ru2 N8 2.189(6) . ?
Ru2 N9 2.137(6) . ?
Ru2 C61 2.068(7) . ?
Ru2 N10 2.083(6) . ?
Ru2 N6 2.025(6) . ?
Ru2 C98 1.806(8) . ?
C57 C58 1.379(11) . ?
C57 C56 1.380(10) . ?
C57 O6 1.373(9) . ?
O5 C49 1.151(8) . ?
N1 C4 1.327(9) . ?
N1 C1 1.367(9) . ?
C4 C3 1.422(9) . ?
C4 C11 1.451(10) . ?
N5 C46 1.337(9) . ?
N5 C47 1.373(9) . ?
N3 C20 1.345(9) . ?
N3 C17 1.389(9) . ?
C21 C18 1.455(10) . ?
C21 C26 1.394(11) . ?
C21 C22 1.375(10) . ?
O1 C8 1.370(8) . ?
O1 C33 1.432(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.395(10) . ?
N8 C66 1.393(9) . ?
N8 C69 1.347(10) . ?
O2 C14 1.329(10) . ?
O2 C34 1.452(11) . ?
C27 C20 1.491(9) . ?
C27 C28 1.368(10) . ?
C27 C32 1.387(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.369(10) . ?
C37 H37 0.9500 . ?
C37 N4 1.324(9) . ?
C37 C38 1.419(11) . ?
N9 C86 1.332(10) . ?
N9 C97 1.347(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(11) . ?
N4 C48 1.370(9) . ?
O10 C98 1.167(9) . ?
C18 C19 1.393(10) . ?
C18 C17 1.438(10) . ?
C54 C59 1.416(10) . ?
C54 C55 1.383(11) . ?
C54 C51 1.480(10) . ?
C50 N7 1.317(9) . ?
C50 N6 1.382(9) . ?
C50 C51 1.443(11) . ?
O7 C63 1.379(9) . ?
O7 C83 1.409(11) . ?
C20 C19 1.410(10) . ?
O6 C82 1.444(11) . ?
C63 C64 1.371(12) . ?
C63 C62 1.404(11) . ?
O4 C30 1.371(8) . ?
O4 C36 1.441(9) . ?
N7 C66 1.341(10) . ?
C8 C9 1.378(11) . ?
C8 C7 1.367(11) . ?
O3 C24 1.358(9) . ?
O3 C35 1.385(11) . ?
C61 C60 1.434(11) . ?
C61 C62 1.393(10) . ?
C66 C67 1.469(11) . ?
C67 C70A 1.465(12) . ?
C67 C68 1.364(12) . ?
C67 C70B 1.474(11) . ?
C87 H87 0.9500 . ?
C87 C86 1.380(11) . ?
C87 C88 1.358(12) . ?
C76 C69 1.484(11) . ?
C76 C81 1.386(12) . ?
C76 C77 1.362(12) . ?
N10 C96 1.394(10) . ?
N10 C95 1.314(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.356(12) . ?
C39 C40 1.383(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(12) . ?
C23 C22 1.391(12) . ?
C38 H38 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.405(10) . ?
C6 C7 1.378(10) . ?
C48 C40 1.399(10) . ?
C48 C47 1.433(11) . ?
C65 H65 0.9500 . ?
C65 C64 1.402(11) . ?
C65 C60 1.391(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(10) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(10) . ?
C31 C30 1.400(10) . ?
C53 N6 1.330(9) . ?
C53 C52 1.409(11) . ?
C53 C60 1.462(10) . ?
C17 N2 1.349(9) . ?
C64 H64 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.313(13) . ?
C42 C43 1.421(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.385(10) . ?
N2 C1 1.326(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.346(14) . ?
C90 C89 1.426(12) . ?
C5 C2 1.468(9) . ?
C5 C10 1.382(11) . ?
C69 C68 1.411(11) . ?
C2 C3 1.390(11) . ?
C2 C1 1.461(10) . ?
C96 C97 1.435(11) . ?
C96 C92 1.415(11) . ?
C40 C41 1.465(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.409(11) . ?
C24 C25 1.372(10) . ?
C47 C43 1.406(10) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C11 C16 1.402(11) . ?
C11 C12 1.427(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.406(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(11) . ?
C59 H59 0.9500 . ?
C62 H62 0.9500 . ?
C55 H55 0.9500 . ?
C86 H86 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.387(11) . ?
C30 C29 1.377(11) . ?
C97 C89 1.397(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.349(12) . ?
C44 C43 1.411(12) . ?
C22 H22 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.427(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.395(10) . ?
C13 C14 1.402(11) . ?
C80 H80 0.9500 . ?
C80 C79 1.373(14) . ?
C88 H88 0.9500 . ?
C88 C89 1.406(12) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C45 H45 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C14 C15 1.393(11) . ?
C41 H41 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.350(13) . ?
C92 C93 1.382(13) . ?
C15 H15 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.399(14) . ?
C73A C74A 1.3900 . ?
C73A C72A 1.3900 . ?
C73A O8A 1.350(12) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
C68 H68 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.381(14) . ?
O9 C79 1.358(12) . ?
O9 C85 1.377(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C93 H93 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O8A C84A 1.455(18) . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C73B C74B 1.3900 . ?
C73B C72B 1.3900 . ?
C73B O8B 1.360(11) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.3900 . ?
C75B H75B 0.9500 . ?
C75B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C72B H72B 0.9500 . ?
O8B C84B 1.452(17) . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N5 163.8(2) . . ?
N1 Ru1 N3 85.5(2) . . ?
N1 Ru1 N4 89.0(2) . . ?
N1 Ru1 C12 79.2(3) . . ?
N5 Ru1 N3 103.8(2) . . ?
N5 Ru1 N4 78.9(2) . . ?
N4 Ru1 N3 84.8(2) . . ?
C49 Ru1 N1 94.6(3) . . ?
C49 Ru1 N5 97.2(3) . . ?
C49 Ru1 N3 97.7(3) . . ?
C49 Ru1 N4 175.7(2) . . ?
C49 Ru1 C12 85.8(3) . . ?
C12 Ru1 N5 90.7(3) . . ?
C12 Ru1 N3 164.5(2) . . ?
C12 Ru1 N4 92.7(3) . . ?
N9 Ru2 N8 84.2(2) . . ?
C61 Ru2 N8 163.7(3) . . ?
C61 Ru2 N9 90.8(3) . . ?
C61 Ru2 N10 89.5(3) . . ?
N10 Ru2 N8 104.7(2) . . ?
N10 Ru2 N9 79.2(2) . . ?
N6 Ru2 N8 84.7(2) . . ?
N6 Ru2 N9 88.9(2) . . ?
N6 Ru2 C61 79.7(3) . . ?
N6 Ru2 N10 163.8(2) . . ?
C98 Ru2 N8 94.3(3) . . ?
C98 Ru2 N9 175.6(3) . . ?
C98 Ru2 C61 91.7(3) . . ?
C98 Ru2 N10 97.2(3) . . ?
C98 Ru2 N6 95.1(3) . . ?
C58 C57 C56 120.1(7) . . ?
O6 C57 C58 115.2(6) . . ?
O6 C57 C56 124.7(7) . . ?
C4 N1 Ru1 118.2(5) . . ?
C4 N1 C1 109.5(5) . . ?
C1 N1 Ru1 130.9(5) . . ?
N1 C4 C3 110.0(6) . . ?
N1 C4 C11 115.1(6) . . ?
C3 C4 C11 134.8(7) . . ?
C46 N5 Ru1 127.6(5) . . ?
C46 N5 C47 117.8(6) . . ?
C47 N5 Ru1 114.1(5) . . ?
C20 N3 Ru1 130.5(4) . . ?
C20 N3 C17 105.5(6) . . ?
C17 N3 Ru1 121.4(4) . . ?
C26 C21 C18 120.6(6) . . ?
C22 C21 C18 121.1(7) . . ?
C22 C21 C26 118.3(7) . . ?
C8 O1 C33 117.5(6) . . ?
N5 C46 H46 118.7 . . ?
N5 C46 C45 122.5(7) . . ?
C45 C46 H46 118.7 . . ?
C66 N8 Ru2 122.7(5) . . ?
C69 N8 Ru2 130.2(5) . . ?
C69 N8 C66 105.9(6) . . ?
C14 O2 C34 119.7(7) . . ?
C28 C27 C20 120.8(7) . . ?
C28 C27 C32 118.6(6) . . ?
C32 C27 C20 120.2(6) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.7(7) . . ?
C59 C58 H58 119.6 . . ?
N4 C37 H37 118.7 . . ?
N4 C37 C38 122.6(7) . . ?
C38 C37 H37 118.7 . . ?
C86 N9 Ru2 129.0(5) . . ?
C86 N9 C97 117.9(7) . . ?
C97 N9 Ru2 113.1(5) . . ?
C57 C56 H56 120.7 . . ?
C57 C56 C55 118.7(7) . . ?
C55 C56 H56 120.7 . . ?
C37 N4 Ru1 129.9(5) . . ?
C37 N4 C48 117.5(6) . . ?
C48 N4 Ru1 112.6(5) . . ?
C19 C18 C21 128.5(7) . . ?
C19 C18 C17 104.3(6) . . ?
C17 C18 C21 127.1(6) . . ?
C59 C54 C51 121.8(7) . . ?
C55 C54 C59 116.7(7) . . ?
C55 C54 C51 121.5(6) . . ?
N7 C50 N6 125.3(7) . . ?
N7 C50 C51 126.5(6) . . ?
N6 C50 C51 107.8(6) . . ?
C63 O7 C83 119.1(7) . . ?
N3 C20 C27 123.8(6) . . ?
N3 C20 C19 111.6(6) . . ?
C19 C20 C27 124.2(6) . . ?
C57 O6 C82 116.6(6) . . ?
O7 C63 C62 123.7(8) . . ?
C64 C63 O7 115.4(7) . . ?
C64 C63 C62 121.0(7) . . ?
C30 O4 C36 116.6(6) . . ?
C50 N7 C66 125.0(6) . . ?
O1 C8 C9 115.2(7) . . ?
C7 C8 O1 124.5(7) . . ?
C7 C8 C9 120.2(7) . . ?
C24 O3 C35 117.5(6) . . ?
C60 C61 Ru2 112.4(5) . . ?
C62 C61 Ru2 130.6(6) . . ?
C62 C61 C60 117.0(7) . . ?
N8 C66 C67 109.2(7) . . ?
N7 C66 N8 129.8(7) . . ?
N7 C66 C67 120.5(7) . . ?
C66 C67 C70B 129.3(11) . . ?
C70A C67 C66 122.1(12) . . ?
C68 C67 C66 104.9(6) . . ?
C68 C67 C70A 133.0(12) . . ?
C68 C67 C70B 125.4(11) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C88 C87 C86 119.5(8) . . ?
C81 C76 C69 121.7(8) . . ?
C77 C76 C69 119.3(8) . . ?
C77 C76 C81 119.0(8) . . ?
C96 N10 Ru2 113.2(5) . . ?
C95 N10 Ru2 130.0(6) . . ?
C95 N10 C96 116.3(7) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(8) . . ?
C40 C39 H39 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.2(7) . . ?
C22 C23 H23 119.4 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(8) . . ?
C39 C38 H38 120.7 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 122.0(7) . . ?
N4 C48 C40 123.0(7) . . ?
N4 C48 C47 116.8(6) . . ?
C40 C48 C47 120.2(7) . . ?
C64 C65 H65 119.5 . . ?
C60 C65 H65 119.5 . . ?
C60 C65 C64 121.0(8) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.9(7) . . ?
C29 C28 H28 119.0 . . ?
C18 C19 C20 107.6(6) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
N6 C53 C52 110.9(6) . . ?
N6 C53 C60 114.4(7) . . ?
C52 C53 C60 134.2(7) . . ?
O5 C49 Ru1 177.1(6) . . ?
N3 C17 C18 110.9(6) . . ?
N2 C17 N3 129.2(7) . . ?
N2 C17 C18 119.8(6) . . ?
C63 C64 C65 118.9(8) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C50 N6 Ru2 132.2(5) . . ?
C53 N6 Ru2 118.2(5) . . ?
C53 N6 C50 108.2(6) . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.8(7) . . ?
C43 C42 H42 118.6 . . ?
C53 C52 H52 126.7 . . ?
C51 C52 C53 106.6(7) . . ?
C51 C52 H52 126.7 . . ?
C1 N2 C17 124.7(6) . . ?
C91 C90 H90 119.5 . . ?
C91 C90 C89 120.9(9) . . ?
C89 C90 H90 119.5 . . ?
C6 C5 C2 120.8(7) . . ?
C10 C5 C6 116.7(7) . . ?
C10 C5 C2 122.4(7) . . ?
N8 C69 C76 125.7(6) . . ?
N8 C69 C68 111.5(7) . . ?
C68 C69 C76 122.7(7) . . ?
C3 C2 C5 129.4(7) . . ?
C3 C2 C1 105.6(6) . . ?
C1 C2 C5 124.9(7) . . ?
C61 C60 C53 115.1(6) . . ?
C65 C60 C61 120.4(6) . . ?
C65 C60 C53 124.3(7) . . ?
N10 C96 C97 117.1(7) . . ?
N10 C96 C92 121.6(7) . . ?
C92 C96 C97 121.2(7) . . ?
C39 C40 C48 117.5(7) . . ?
C39 C40 C41 125.0(8) . . ?
C48 C40 C41 117.4(7) . . ?
C21 C26 H26 119.2 . . ?
C21 C26 C25 121.6(7) . . ?
C25 C26 H26 119.2 . . ?
O3 C24 C23 115.8(7) . . ?
O3 C24 C25 123.5(8) . . ?
C23 C24 C25 120.6(7) . . ?
N5 C47 C48 117.5(6) . . ?
N5 C47 C43 122.4(7) . . ?
C43 C47 C48 120.0(7) . . ?
C9 C10 C5 121.6(7) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
C4 C3 H3 126.5 . . ?
C2 C3 C4 107.0(6) . . ?
C2 C3 H3 126.5 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(7) . . ?
C31 C32 H32 119.6 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C16 C11 C4 125.4(6) . . ?
C16 C11 C12 120.3(7) . . ?
C12 C11 C4 114.3(6) . . ?
C76 C81 H81 120.3 . . ?
C76 C81 C80 119.5(9) . . ?
C80 C81 H81 120.3 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(7) . . ?
C15 C16 H16 119.5 . . ?
C58 C59 C54 120.8(7) . . ?
C58 C59 H59 119.6 . . ?
C54 C59 H59 119.6 . . ?
C63 C62 H62 119.2 . . ?
C61 C62 C63 121.6(8) . . ?
C61 C62 H62 119.2 . . ?
C56 C55 H55 118.6 . . ?
C54 C55 C56 122.8(7) . . ?
C54 C55 H55 118.6 . . ?
N9 C86 C87 122.9(8) . . ?
N9 C86 H86 118.6 . . ?
C87 C86 H86 118.6 . . ?
N10 C95 H95 117.7 . . ?
N10 C95 C94 124.6(9) . . ?
C94 C95 H95 117.7 . . ?
N1 C1 C2 107.8(6) . . ?
N2 C1 N1 126.6(6) . . ?
N2 C1 C2 124.8(6) . . ?
O4 C30 C31 115.1(6) . . ?
O4 C30 C29 124.8(6) . . ?
C29 C30 C31 120.0(6) . . ?
N9 C97 C96 117.3(7) . . ?
N9 C97 C89 123.2(7) . . ?
C89 C97 C96 119.5(7) . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.7(7) . . ?
C43 C44 H44 120.1 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C90 C91 H91 118.5 . . ?
C90 C91 C92 123.1(9) . . ?
C92 C91 H91 118.5 . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(7) . . ?
C14 C13 H13 118.5 . . ?
C81 C80 H80 119.5 . . ?
C79 C80 C81 121.0(9) . . ?
C79 C80 H80 119.5 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.7(8) . . ?
C89 C88 H88 120.2 . . ?
C50 C51 C54 126.5(7) . . ?
C52 C51 C54 126.9(7) . . ?
C52 C51 C50 106.5(6) . . ?
C11 C12 Ru1 113.0(5) . . ?
C13 C12 Ru1 130.1(5) . . ?
C13 C12 C11 116.8(7) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 H25 120.9 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(7) . . ?
C30 C29 H29 120.7 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
O7 C83 H83A 109.5 . . ?
O7 C83 H83B 109.5 . . ?
O7 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O2 C14 C13 124.7(7) . . ?
O2 C14 C15 116.2(7) . . ?
C15 C14 C13 119.1(7) . . ?
C42 C41 C40 121.3(8) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.6(8) . . ?
C93 C94 H94 120.2 . . ?
C97 C89 C90 118.9(8) . . ?
C97 C89 C88 116.9(8) . . ?
C88 C89 C90 124.2(8) . . ?
C96 C92 C91 116.3(8) . . ?
C93 C92 C96 118.3(8) . . ?
C93 C92 C91 125.3(8) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(8) . . ?
C14 C15 H15 120.1 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.8(9) . . ?
C78 C77 H77 119.1 . . ?
C74A C73A C72A 120.0 . . ?
O8A C73A C74A 118.3(15) . . ?
O8A C73A C72A 121.6(15) . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
C75A C70A C67 116.7(17) . . ?
C75A C70A C71A 120.0 . . ?
C71A C70A C67 122.9(17) . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67 C68 C69 108.3(7) . . ?
C67 C68 H68 125.9 . . ?
C69 C68 H68 125.9 . . ?
O6 C82 H82A 109.5 . . ?
O6 C82 H82B 109.5 . . ?
O6 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.4(9) . . ?
C79 C78 H78 120.3 . . ?
O10 C98 Ru2 176.8(7) . . ?
C79 O9 C85 116.5(9) . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C43 C42 118.1(7) . . ?
C47 C43 C44 117.3(7) . . ?
C44 C43 C42 124.6(7) . . ?
C94 C93 C92 119.6(8) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C80 C79 C78 119.2(9) . . ?
O9 C79 C80 126.7(9) . . ?
O9 C79 C78 114.0(9) . . ?
O9 C85 H85A 109.5 . . ?
O9 C85 H85B 109.5 . . ?
O9 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C73A O8A C84A 116.7(17) . . ?
O8A C84A H84A 109.5 . . ?
O8A C84A H84B 109.5 . . ?
O8A C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C74B C73B C72B 120.0 . . ?
O8B C73B C74B 114.4(12) . . ?
O8B C73B C72B 125.5(12) . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C74B C75B C70B 120.0 . . ?
C70B C75B H75B 120.0 . . ?
C75B C70B C67 122.1(15) . . ?
C71B C70B C67 117.6(15) . . ?
C71B C70B C75B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C73B O8B C84B 116.8(14) . . ?
O8B C84B H84D 109.5 . . ?
O8B C84B H84E 109.5 . . ?
O8B C84B H84F 109.5 . . ?
H84D C84B H84E 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 C3 170.0(5) . . . . ?
Ru1 N1 C4 C11 -7.1(9) . . . . ?
Ru1 N1 C1 N2 2.4(11) . . . . ?
Ru1 N1 C1 C2 -168.2(5) . . . . ?
Ru1 N5 C46 C45 -170.1(6) . . . . ?
Ru1 N5 C47 C48 -4.4(8) . . . . ?
Ru1 N5 C47 C43 172.0(6) . . . . ?
Ru1 N3 C20 C27 27.3(9) . . . . ?
Ru1 N3 C20 C19 -159.1(5) . . . . ?
Ru1 N3 C17 C18 162.4(4) . . . . ?
Ru1 N3 C17 N2 -14.7(10) . . . . ?
Ru1 N4 C48 C40 -178.6(6) . . . . ?
Ru1 N4 C48 C47 1.0(8) . . . . ?
Ru2 N8 C66 N7 -2.4(11) . . . . ?
Ru2 N8 C66 C67 169.6(5) . . . . ?
Ru2 N8 C69 C76 16.9(11) . . . . ?
Ru2 N8 C69 C68 -166.1(5) . . . . ?
Ru2 N9 C86 C87 -179.4(5) . . . . ?
Ru2 N9 C97 C96 -1.1(8) . . . . ?
Ru2 N9 C97 C89 -179.5(6) . . . . ?
Ru2 C61 C60 C65 -174.9(6) . . . . ?
Ru2 C61 C60 C53 1.0(8) . . . . ?
Ru2 C61 C62 C63 175.4(6) . . . . ?
Ru2 N10 C96 C97 -2.3(8) . . . . ?
Ru2 N10 C96 C92 174.8(6) . . . . ?
Ru2 N10 C95 C94 -170.7(7) . . . . ?
C57 C58 C59 C54 3.7(13) . . . . ?
C57 C56 C55 C54 -0.4(12) . . . . ?
N1 C4 C3 C2 -1.1(9) . . . . ?
N1 C4 C11 C16 -174.0(7) . . . . ?
N1 C4 C11 C12 5.4(10) . . . . ?
C4 N1 C1 N2 168.0(7) . . . . ?
C4 N1 C1 C2 -2.5(8) . . . . ?
C4 C11 C16 C15 179.0(8) . . . . ?
C4 C11 C12 Ru1 -1.4(8) . . . . ?
C4 C11 C12 C13 -178.1(7) . . . . ?
N5 C46 C45 C44 0.2(13) . . . . ?
N5 C47 C43 C42 179.9(7) . . . . ?
N5 C47 C43 C44 -1.5(11) . . . . ?
N3 C20 C19 C18 -2.7(8) . . . . ?
N3 C17 N2 C1 5.2(11) . . . . ?
C21 C18 C19 C20 -174.7(7) . . . . ?
C21 C18 C17 N3 176.1(6) . . . . ?
C21 C18 C17 N2 -6.5(11) . . . . ?
C21 C26 C25 C24 -1.1(12) . . . . ?
O1 C8 C9 C10 176.2(7) . . . . ?
O1 C8 C7 C6 -175.9(7) . . . . ?
C46 N5 C47 C48 -176.8(7) . . . . ?
C46 N5 C47 C43 -0.4(11) . . . . ?
N8 C66 C67 C70A 176.3(14) . . . . ?
N8 C66 C67 C68 -2.8(8) . . . . ?
N8 C66 C67 C70B 170.8(14) . . . . ?
N8 C69 C68 C67 -3.4(9) . . . . ?
O2 C14 C15 C16 178.7(8) . . . . ?
C27 C20 C19 C18 170.8(6) . . . . ?
C27 C28 C29 C30 1.8(11) . . . . ?
C58 C57 C56 C55 3.2(12) . . . . ?
C58 C57 O6 C82 -174.0(8) . . . . ?
C37 N4 C48 C40 -0.8(10) . . . . ?
C37 N4 C48 C47 178.8(7) . . . . ?
N9 C97 C89 C90 176.2(7) . . . . ?
N9 C97 C89 C88 -1.3(11) . . . . ?
C56 C57 C58 C59 -4.9(12) . . . . ?
C56 C57 O6 C82 7.2(12) . . . . ?
N4 C37 C38 C39 -2.4(12) . . . . ?
N4 C48 C40 C39 -1.5(11) . . . . ?
N4 C48 C40 C41 175.5(7) . . . . ?
N4 C48 C47 N5 2.3(10) . . . . ?
N4 C48 C47 C43 -174.2(7) . . . . ?
C18 C21 C26 C25 -179.0(7) . . . . ?
C18 C21 C22 C23 179.8(8) . . . . ?
C18 C17 N2 C1 -171.6(6) . . . . ?
C50 N7 C66 N8 0.5(12) . . . . ?
C50 N7 C66 C67 -170.8(7) . . . . ?
O7 C63 C64 C65 -177.3(7) . . . . ?
O7 C63 C62 C61 179.5(7) . . . . ?
C20 N3 C17 C18 -1.1(7) . . . . ?
C20 N3 C17 N2 -178.1(7) . . . . ?
C20 C27 C28 C29 -177.6(7) . . . . ?
C20 C27 C32 C31 176.8(7) . . . . ?
O6 C57 C58 C59 176.2(7) . . . . ?
O6 C57 C56 C55 -178.0(7) . . . . ?
O4 C30 C29 C28 -179.5(7) . . . . ?
N7 C50 N6 Ru2 6.2(11) . . . . ?
N7 C50 N6 C53 172.3(7) . . . . ?
N7 C50 C51 C54 4.3(12) . . . . ?
N7 C50 C51 C52 -171.8(7) . . . . ?
N7 C66 C67 C70A -10.8(17) . . . . ?
N7 C66 C67 C68 170.1(7) . . . . ?
N7 C66 C67 C70B -16.3(17) . . . . ?
C8 C9 C10 C5 1.5(12) . . . . ?
O3 C24 C25 C26 178.7(7) . . . . ?
C66 N8 C69 C76 -175.5(7) . . . . ?
C66 N8 C69 C68 1.5(8) . . . . ?
C66 C67 C70A C75A 147.8(9) . . . . ?
C66 C67 C70A C71A -39(2) . . . . ?
C66 C67 C68 C69 3.6(8) . . . . ?
C66 C67 C70B C75B 148.5(9) . . . . ?
C66 C67 C70B C71B -37.7(19) . . . . ?
C67 C70A C71A C72A -173(2) . . . . ?
C67 C70B C71B C72B -174.0(17) . . . . ?
C87 C88 C89 C90 -177.3(8) . . . . ?
C87 C88 C89 C97 0.1(11) . . . . ?
C76 C69 C68 C67 173.7(7) . . . . ?
C76 C81 C80 C79 2.3(15) . . . . ?
C76 C77 C78 C79 0.8(16) . . . . ?
N10 C96 C97 N9 2.3(10) . . . . ?
N10 C96 C97 C89 -179.3(6) . . . . ?
N10 C96 C92 C91 -179.8(7) . . . . ?
N10 C96 C92 C93 -2.9(12) . . . . ?
N10 C95 C94 C93 -2.4(14) . . . . ?
C39 C40 C41 C42 178.2(9) . . . . ?
C9 C8 C7 C6 2.5(11) . . . . ?
C23 C24 C25 C26 -0.6(12) . . . . ?
C38 C37 N4 Ru1 -179.8(5) . . . . ?
C38 C37 N4 C48 2.7(11) . . . . ?
C38 C39 C40 C48 1.9(12) . . . . ?
C38 C39 C40 C41 -174.9(8) . . . . ?
C6 C5 C2 C3 39.3(12) . . . . ?
C6 C5 C2 C1 -141.9(8) . . . . ?
C6 C5 C10 C9 -0.8(11) . . . . ?
C48 C40 C41 C42 1.4(12) . . . . ?
C48 C47 C43 C42 -3.8(11) . . . . ?
C48 C47 C43 C44 174.8(7) . . . . ?
C28 C27 C20 N3 -144.7(7) . . . . ?
C28 C27 C20 C19 42.6(10) . . . . ?
C28 C27 C32 C31 3.6(11) . . . . ?
C19 C18 C17 N3 -0.5(7) . . . . ?
C19 C18 C17 N2 176.9(6) . . . . ?
C31 C30 C29 C28 1.7(11) . . . . ?
C53 C52 C51 C54 -176.9(7) . . . . ?
C53 C52 C51 C50 -0.8(8) . . . . ?
C17 N3 C20 C27 -171.3(6) . . . . ?
C17 N3 C20 C19 2.3(7) . . . . ?
C17 C18 C19 C20 1.9(7) . . . . ?
C17 N2 C1 N1 2.4(11) . . . . ?
C17 N2 C1 C2 171.4(7) . . . . ?
C64 C63 C62 C61 -0.3(12) . . . . ?
C64 C65 C60 C61 -1.4(12) . . . . ?
C64 C65 C60 C53 -176.8(8) . . . . ?
N6 C50 N7 C66 -2.1(12) . . . . ?
N6 C50 C51 C54 176.9(7) . . . . ?
N6 C50 C51 C52 0.8(8) . . . . ?
N6 C53 C52 C51 0.5(9) . . . . ?
N6 C53 C60 C61 2.5(10) . . . . ?
N6 C53 C60 C65 178.2(7) . . . . ?
C52 C53 N6 Ru2 168.3(5) . . . . ?
C52 C53 N6 C50 0.0(9) . . . . ?
C52 C53 C60 C61 -168.7(8) . . . . ?
C52 C53 C60 C65 6.9(14) . . . . ?
C90 C91 C92 C96 0.5(13) . . . . ?
C90 C91 C92 C93 -176.1(9) . . . . ?
C5 C6 C7 C8 -1.9(11) . . . . ?
C5 C2 C3 C4 178.6(7) . . . . ?
C5 C2 C1 N1 -177.3(7) . . . . ?
C5 C2 C1 N2 11.9(12) . . . . ?
C69 N8 C66 N7 -171.2(8) . . . . ?
C69 N8 C66 C67 0.8(8) . . . . ?
C69 C76 C81 C80 178.0(8) . . . . ?
C69 C76 C77 C78 -179.5(9) . . . . ?
C2 C5 C10 C9 -178.0(7) . . . . ?
C60 C61 C62 C63 -2.7(11) . . . . ?
C60 C65 C64 C63 -1.7(12) . . . . ?
C60 C53 N6 Ru2 -5.0(9) . . . . ?
C60 C53 N6 C50 -173.3(6) . . . . ?
C60 C53 C52 C51 172.0(8) . . . . ?
C96 N10 C95 C94 0.7(12) . . . . ?
C96 C97 C89 C90 -2.1(11) . . . . ?
C96 C97 C89 C88 -179.6(7) . . . . ?
C96 C92 C93 C94 1.1(13) . . . . ?
C40 C39 C38 C37 -0.1(12) . . . . ?
C40 C48 C47 N5 -178.1(7) . . . . ?
C40 C48 C47 C43 5.4(11) . . . . ?
C26 C21 C18 C19 -46.9(11) . . . . ?
C26 C21 C18 C17 137.3(8) . . . . ?
C26 C21 C22 C23 -1.3(12) . . . . ?
C24 C23 C22 C21 -0.4(14) . . . . ?
C47 N5 C46 C45 1.0(11) . . . . ?
C47 C48 C40 C39 178.9(7) . . . . ?
C47 C48 C40 C41 -4.0(11) . . . . ?
C10 C5 C2 C3 -143.7(8) . . . . ?
C10 C5 C2 C1 35.1(11) . . . . ?
C3 C4 C11 C16 9.9(15) . . . . ?
C3 C4 C11 C12 -170.8(8) . . . . ?
C3 C2 C1 N1 1.8(8) . . . . ?
C3 C2 C1 N2 -169.0(7) . . . . ?
C32 C27 C20 N3 42.3(10) . . . . ?
C32 C27 C20 C19 -130.5(8) . . . . ?
C32 C27 C28 C29 -4.4(11) . . . . ?
C32 C31 C30 O4 178.6(7) . . . . ?
C32 C31 C30 C29 -2.5(12) . . . . ?
C7 C8 C9 C10 -2.4(12) . . . . ?
C7 C6 C5 C2 178.2(7) . . . . ?
C7 C6 C5 C10 1.0(11) . . . . ?
C11 C4 C3 C2 175.2(8) . . . . ?
C11 C16 C15 C14 0.1(14) . . . . ?
C81 C76 C69 N8 51.0(12) . . . . ?
C81 C76 C69 C68 -125.7(9) . . . . ?
C81 C76 C77 C78 -1.0(14) . . . . ?
C81 C80 C79 C78 -2.4(16) . . . . ?
C81 C80 C79 O9 177.1(10) . . . . ?
C16 C11 C12 Ru1 178.0(6) . . . . ?
C16 C11 C12 C13 1.3(11) . . . . ?
C59 C54 C55 C56 -0.8(12) . . . . ?
C59 C54 C51 C50 32.7(12) . . . . ?
C59 C54 C51 C52 -152.0(8) . . . . ?
C62 C63 C64 C65 2.6(12) . . . . ?
C62 C61 C60 C65 3.5(11) . . . . ?
C62 C61 C60 C53 179.4(7) . . . . ?
C55 C54 C59 C58 -0.8(12) . . . . ?
C55 C54 C51 C50 -145.5(8) . . . . ?
C55 C54 C51 C52 29.9(12) . . . . ?
C86 N9 C97 C96 179.9(6) . . . . ?
C86 N9 C97 C89 1.5(10) . . . . ?
C86 C87 C88 C89 0.8(12) . . . . ?
C95 N10 C96 C97 -175.1(7) . . . . ?
C95 N10 C96 C92 2.0(11) . . . . ?
C95 C94 C93 C92 1.4(14) . . . . ?
C1 N1 C4 C3 2.3(8) . . . . ?
C1 N1 C4 C11 -174.8(6) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C30 C31 C32 C27 -0.2(12) . . . . ?
C97 N9 C86 C87 -0.5(10) . . . . ?
C97 C96 C92 C91 -2.8(11) . . . . ?
C97 C96 C92 C93 174.1(7) . . . . ?
C36 O4 C30 C31 172.4(7) . . . . ?
C36 O4 C30 C29 -6.5(11) . . . . ?
C22 C21 C18 C19 132.0(8) . . . . ?
C22 C21 C18 C17 -43.8(11) . . . . ?
C22 C21 C26 C25 2.1(12) . . . . ?
C22 C23 C24 O3 -178.0(8) . . . . ?
C22 C23 C24 C25 1.4(14) . . . . ?
C91 C90 C89 C97 -0.1(13) . . . . ?
C91 C90 C89 C88 177.2(8) . . . . ?
C91 C92 C93 C94 177.7(9) . . . . ?
C13 C14 C15 C16 -0.8(13) . . . . ?
C88 C87 C86 N9 -0.6(11) . . . . ?
C51 C54 C59 C58 -179.1(8) . . . . ?
C51 C54 C55 C56 177.5(7) . . . . ?
C51 C50 N7 C66 169.3(7) . . . . ?
C51 C50 N6 Ru2 -166.5(5) . . . . ?
C51 C50 N6 C53 -0.5(8) . . . . ?
C12 C11 C16 C15 -0.3(13) . . . . ?
C12 C13 C14 O2 -177.5(8) . . . . ?
C12 C13 C14 C15 1.9(12) . . . . ?
C45 C44 C43 C42 -178.7(8) . . . . ?
C45 C44 C43 C47 2.8(12) . . . . ?
C83 O7 C63 C64 -177.9(8) . . . . ?
C83 O7 C63 C62 2.2(12) . . . . ?
C14 C13 C12 Ru1 -178.2(6) . . . . ?
C14 C13 C12 C11 -2.1(11) . . . . ?
C41 C42 C43 C47 1.2(13) . . . . ?
C41 C42 C43 C44 -177.4(8) . . . . ?
C89 C90 C91 C92 0.9(14) . . . . ?
C92 C96 C97 N9 -174.8(7) . . . . ?
C92 C96 C97 C89 3.6(11) . . . . ?
C77 C76 C69 N8 -130.6(9) . . . . ?
C77 C76 C69 C68 52.8(11) . . . . ?
C77 C76 C81 C80 -0.5(13) . . . . ?
C77 C78 C79 C80 0.9(16) . . . . ?
C77 C78 C79 O9 -178.6(10) . . . . ?
C73A C74A C75A C70A 0.0 . . . . ?
C74A C73A C72A C71A 0.0 . . . . ?
C74A C73A O8A C84A 178.0(19) . . . . ?
C74A C75A C70A C67 173.2(19) . . . . ?
C74A C75A C70A C71A 0.0 . . . . ?
C75A C70A C71A C72A 0.0 . . . . ?
C70A C67 C68 C69 -175.4(17) . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C72A C73A O8A C84A 1(3) . . . . ?
C68 C67 C70A C75A -33(2) . . . . ?
C68 C67 C70A C71A 139.7(12) . . . . ?
C68 C67 C70B C75B -39.1(18) . . . . ?
C68 C67 C70B C71B 134.7(10) . . . . ?
C35 O3 C24 C23 175.5(9) . . . . ?
C35 O3 C24 C25 -3.9(12) . . . . ?
C33 O1 C8 C9 -174.7(7) . . . . ?
C33 O1 C8 C7 3.8(11) . . . . ?
C43 C42 C41 C40 0.1(13) . . . . ?
C43 C44 C45 C46 -2.2(13) . . . . ?
C34 O2 C14 C13 -6.0(13) . . . . ?
C34 O2 C14 C15 174.5(9) . . . . ?
C85 O9 C79 C80 -4.3(18) . . . . ?
C85 O9 C79 C78 175.2(11) . . . . ?
O8A C73A C74A C75A -176.7(18) . . . . ?
O8A C73A C72A C71A 176.6(18) . . . . ?
C73B C74B C75B C70B 0.0 . . . . ?
C74B C73B C72B C71B 0.0 . . . . ?
C74B C73B O8B C84B 174.1(17) . . . . ?
C74B C75B C70B C67 173.7(18) . . . . ?
C74B C75B C70B C71B 0.0 . . . . ?
C75B C70B C71B C72B 0.0 . . . . ?
C70B C67 C68 C69 -170.3(14) . . . . ?
C70B C71B C72B C73B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C72B C73B O8B C84B -2(2) . . . . ?
O8B C73B C74B C75B -176.2(15) . . . . ?
O8B C73B C72B C71B 175.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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 
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data_udm22_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1419508'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RADNT01_udm22_0m_a          
;
PROBLEM: 
The radiation type should contain one of the following
* Cu K\a
* Mo K\a
* Ag K\a
* neutron
* synchrotron

RESPONSE: 
A Bruker Metaljet with a liquid Ga source was employed for data collection
;

_vrf_PLAT029_udm22_0m_a          
;
PROBLEM: 
_diffrn_measured_fraction_theta_full Low .......      0.957 Note

RESPONSE: 
due to geometric constraints of the instruments, which are especially
severe for triclinic crystals.
;

_vrf_PLAT220_udm22_0m_a          
;
PROBLEM: 
Large Non-Solvent C Ueq(max)/Ueq(min) Range 6.2 Ratio

RESPONSE: 
the structure is highly disordered; vibration of 
terminal 4-methoxyphenyl moieties of the molecule.
;

_vrf_PLAT250_udm22_0m_a          
;
PROBLEM: 
Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.3 Note

RESPONSE: 
the structure is highly disordered; vibration of 
the terminal 4-methoxyphenyl moieties of the molecule.
;

_vrf_PLAT213_udm22_0m_a          
;
PROBLEM: 
Atom C5B has ADP max/min Ratio ..... 3.5 prolat
Atom C36A has ADP max/min Ratio ..... 3.3 prolat
Atom C5A has ADP max/min Ratio ..... 3.1 prolat

RESPONSE: 
poor overall quality of the data as result of poor quality of the crystal; 
the structure is highly disordered; atoms part of modelled disordered moieties.  
;

_vrf_PLAT222_udm22_0m_a          
;
PROBLEM: 
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ... 6.4 Ratio

RESPONSE: 
poor overall quality of the data as result of poor quality of the crystal; 
the structure is highly disordered.
;

_vrf_PLAT241_udm22_0m_a          
;
PROBLEM: 
High Ueq as Compared to Neighbors for ..... C2 Check

RESPONSE: 
the structure is highly disordered; relevant atomic sites have been checked 
and they were found to be consistent with the chemistry performed;
poor overall quality of the data as result of poor quality of the crystal. 
;

_vrf_PLAT342_udm22_0m_a          
;
PROBLEM: 
Low Bond Precision on C-C Bonds ............... 0.0087 Ang.

RESPONSE: 
the structure is highly disordered; 
poor overall quality of the data as result of poor quality of the crystal.
;

_vrf_PLAT410_udm22_0m_a          
;
PROBLEM: 
Short Intra H...H Contact H3 .. H6A .. 1.97 Ang.

RESPONSE: 
Checked. Short H .. H contact involving H-atoms 
part of a modelled disordered moiety. 
;

_vrf_PLAT906_udm22_0m_a          
;
PROBLEM: 
Large K value in the Analysis of Variance ...... 6.033 Check

RESPONSE: 
most probably due to overestimated Fo, as integration and
absorption correction rutines were not optimized for Ga radiation.
;

_vrf_PLAT971_udm22_0m_a          
;
PROBLEM: 
Check Calcd Residual Density 0.95A From Ru1 1.52 eA-3

RESPONSE: 
presence of a Ru-H bond is chemically not possible and the remaining electron
density is most likely a Fourier truncation error.
;

_vrf_PLAT973_udm22_0m_a          
;
PROBLEM: 
Check Calcd Positive Residual Density on Ru1 1.18 eA-3

RESPONSE: 
presence of a Ru-H bond is chemically not possible and the remaining electron
density is most likely a Fourier truncation error.
;

_vrf_ABSMU01_udm22_0m_a          
;
PROBLEM: 
Calculation of _exptl_absorpt_correction_mu
not performed for this radiation type.

RESPONSE: 
A Bruker Metaljet with a liquid Ga source was employed for data collection.
;

_vrf_PLAT003_udm22_0m_a          
;
PROBLEM: 
Number of Uiso or Uij Restrained non-H Atoms ... 100 Report

RESPONSE: 
used to model the disordered 4-methoxyphenyl groups.
;

_vrf_PLAT042_udm22_0m_a          
;
PROBLEM: 
Calc. and Reported MoietyFormula Strings Differ Please Check

RESPONSE: 
Checked. The reported moiety formula is correct. The structure contains
a co-crystallized toluene molecule on a symmetry position.
;

_vrf_PLAT045_udm22_0m_a          
;
PROBLEM: 
Calculated and Reported Z Differ by ............ 0.50 Ratio

RESPONSE: 
The reported Z is correct. The structure contains a co-crystallized
toluene molecule on a symmetry position.
;

_vrf_PLAT083_udm22_0m_a          
;
PROBLEM: 
SHELXL Second Parameter in WGHT Unusually Large. 6.70 Why ?

RESPONSE: 
no twin law was detected with TwinRotMat routine from PLATON;
poor quality of the crystal resulted in poor overall quality of the data set; 
highly disordered structure.
;

_vrf_PLAT154_udm22_0m_a          
;
PROBLEM: 
The sus on the Cell Angles are Equal .......... 0.03000 Degree

RESPONSE: 
Checked. The error values on the cell angles found in the *.P4P file
are 0.0015, 0.0013, and 0.0015 for alpha, beta and gamma, respectively. 
;

_vrf_PLAT172_udm22_0m_a          
;
PROBLEM: 
The CIF-Embedded .res File Contains DFIX Records 1 Report

RESPONSE: 
used to model the disordered co-crystallized toluene molecule on a 
symmetry position.
;

_vrf_PLAT176_udm22_0m_a          
;
PROBLEM: 
The CIF-Embedded .res File Contains SADI Records 10 Report

RESPONSE: 
used to model the disordered terminal 4-methoxyphenyl groups.
;

_vrf_PLAT177_udm22_0m_a          
;
PROBLEM: 
The CIF-Embedded .res File Contains DELU Records 1 Report

RESPONSE: 
highly disordered structure; used to model the disorder.
;

_vrf_PLAT178_udm22_0m_a          
;
PROBLEM: 
The CIF-Embedded .res File Contains SIMU Records 1 Report

RESPONSE: 
highly disordered structure; used to model the disorder.
;

_vrf_PLAT300_udm22_0m_a          
;
RESPONSE: 
disordered 4-methoxyphenyl moieties which were modelled over
two positions; the occupancy was freely refined, and then it 
was fixed at the obtained values.
;

_vrf_PLAT304_udm22_0m_a          
;
PROBLEM: 
Non-Integer Number of Atoms (   7.50) in Resd. #          2 Check

RESPONSE: 
The structure contains a co-crystallized toluene molecule 
on a symmetry position.
;

_vrf_PLAT789_udm22_0m_a          
;
PROBLEM: 
Atoms with Negative _atom_site_disorder_group  #         15 Check

RESPONSE: 
The structure contains a co-crystallized disordered toluene molecule 
on a symmetry position, which was modelled using PART -1 instruction.
;

_audit_creation_date             2015-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H43 Br N6 O4 Ru, 0.5(C7 H8)'
_chemical_formula_sum            'C60.50 H47 Br N6 O4 Ru'
_chemical_formula_weight         1103.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
Br Br -0.9340 1.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5670 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.207(2)
_cell_length_b                   13.408(3)
_cell_length_c                   16.302(3)
_cell_angle_alpha                73.36(3)
_cell_angle_beta                 70.90(3)
_cell_angle_gamma                73.29(3)
_cell_volume                     2359.8(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.581
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1452 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8408.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42720
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        53.618
_diffrn_reflns_theta_max         61.293
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3418
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6854
_reflns_number_total             10177
_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 v8.30c (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 v2013.4 (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT v8.30c (Bruker AXS, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10177
_refine_ls_number_restraints     1274
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+9.8263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S
 1.507 with sigma of 0.001
 C8A-O1A \\sim C8B-O1B
 with sigma of 0.001
 O1B-C33B \\sim O1A-C33A
 with sigma of 0.001
 C30A-O4A \\sim C30B-O4B
 with sigma of 0.001
 O4A-C36A \\sim O4B-C36B
 with sigma of 0.001
 O3A-C35A \\sim O3B-C35B
 with sigma of 0.001
 C24A-O3A \\sim C24B-O3B
 with sigma of 0.001
 C20-C27B \\sim C20-C27A
 with sigma of 0.001
 C18-C21A \\sim C18-C21B
 with sigma of 0.001
 C2-C5A \\sim C2-C5B
 with sigma of 0.001
 C27A-C28A \\sim C27A-C32A \\sim C27B-C28B \\sim C27B-C32B
 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.5A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S)
\\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(C7S) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C32B, C28B, C30B, C31B, C29B, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O1A(0.4) O1B(0.6) O3A(0.55) O4A(0.7) O4B(0.3) C5B(0.6) C6B(0.6)
 H6B(0.6) C7B(0.6) H7B(0.6) C8B(0.6) C9B(0.6) H9B(0.6) C10B(0.6) H10B(0.6)
 C5A(0.4) C6A(0.4) H6A(0.4) C7A(0.4) H7A(0.4) C8A(0.4) C9A(0.4) H9A(0.4)
 C10A(0.4) H10A(0.4) C21A(0.55) C26A(0.55) H26A(0.55) C25A(0.55) H25A(0.55)
 C24A(0.55) C23A(0.55) H23A(0.55) C22A(0.55) H22A(0.55) C21B(0.45) C26B(0.45)
 H26B(0.45) C25B(0.45) H25B(0.45) C24B(0.45) C23B(0.45) H23B(0.45) C22B(0.45)
 H22B(0.45) C27B(0.3) C28A(0.7) H28A(0.7) C29A(0.7) H29A(0.7) C30A(0.7)
 C31A(0.7) H31A(0.7) C32A(0.7) H32A(0.7) C27A(0.7) C32B(0.3) H32B(0.3)
 C31B(0.3) H31B(0.3) C30B(0.3) C29B(0.3) H29B(0.3) C28B(0.3) H28B(0.3)
 C33A(0.6) H33A(0.6) H33B(0.6) H33C(0.6) C33B(0.4) H33D(0.4) H33E(0.4)
 H33F(0.4) C36A(0.7) H36A(0.7) H36B(0.7) H36C(0.7) C36B(0.3) H36D(0.3)
 H36E(0.3) H36F(0.3) C2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) C5S(0.5)
 H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5)
 H1SC(0.5) O3B(0.45) C35B(0.45) H35A(0.45) H35B(0.45) H35C(0.45) C35A(0.55)
 H35D(0.55) H35E(0.55) H35F(0.55)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B), C6A(H6A), C7A(H7A),
 C9A(H9A), C10A(H10A), C13(H13), C15(H15), C16(H16), C19(H19), C26A(H26A),
 C25A(H25A), C23A(H23A), C22A(H22A), C26B(H26B), C25B(H25B), C23B(H23B),
 C22B(H22B), C28A(H28A), C29A(H29A), C31A(H31A), C32A(H32A), C32B(H32B),
 C31B(H31B), C29B(H29B), C28B(H28B), C38(H38), C39(H39), C40(H40), C41(H41),
 C43(H43), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
  C56(H56), C57(H57), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S)
7.b Fitted hexagon refined as free rotating group:
 C5B(C6B,C7B,C8B,C9B,C10B), C5A(C6A,C7A,C8A,C9A,C10A), C11(C12,C13,C14,C15,
 C16), C21A(C26A,C25A,C24A,C23A,C22A), C21B(C26B,C25B,C24B,C23B,C22B),
 C27B(C28A,C29A,C30A,C31A,C32A), C27A(C32B,C31B,C30B,C29B,C28B), C2S(C3S,C4S,
 C5S,C6S,C7S)
7.c Idealised Me refined as rotating group:
 C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F), C34(H34A,H34B,H34C), C36A(H36A,
 H36B,H36C), C36B(H36D,H36E,H36F), C1S(H1SA,H1SB,H1SC), C35B(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_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
Ru1 Ru 0.90379(4) 0.93244(4) 0.28101(3) 0.02796(15) Uani 1 1 d . U . . .
Br1 Br 1.61918(7) 0.70704(7) 0.60562(5) 0.0553(3) Uani 1 1 d . U . . .
O2 O 1.0934(5) 1.2581(4) 0.2766(3) 0.0560(14) Uani 1 1 d . U . . .
O1A O 0.1806(8) 1.2150(8) 0.0618(7) 0.040(3) Uani 0.4 1 d D U P A 1
O1B O 0.2281(7) 1.0879(7) 0.0310(6) 0.058(2) Uani 0.6 1 d D U P B 2
O3A O 0.4567(11) 0.5837(11) 0.0887(8) 0.070(4) Uani 0.55 1 d D U P C 1
O4A O 1.2160(9) 0.5707(8) 0.5123(6) 0.076(3) Uani 0.7 1 d D U P D 1
O4B O 1.2990(9) 0.545(2) 0.4202(11) 0.086(7) Uani 0.3 1 d D U P D 2
N1 N 0.7670(4) 1.0170(5) 0.2251(3) 0.0395(13) Uani 1 1 d . U . . .
N5 N 1.0324(4) 0.8795(4) 0.3377(3) 0.0258(10) Uani 1 1 d . U . . .
N4 N 1.0443(4) 0.8949(4) 0.1767(3) 0.0295(11) Uani 1 1 d . U . . .
N2 N 0.6704(4) 0.8904(6) 0.2147(3) 0.0493(15) Uani 1 1 d . U . . .
N3 N 0.8357(4) 0.7968(5) 0.2834(3) 0.0371(11) Uani 1 1 d . U . . .
N6 N 0.8127(4) 0.9405(4) 0.4089(3) 0.0286(11) Uani 1 1 d . U . . .
C1 C 0.6784(5) 0.9885(7) 0.2064(4) 0.0486(17) Uani 1 1 d . U . . .
C2 C 0.5974(6) 1.0778(7) 0.1766(4) 0.066(2) Uani 1 1 d D U . . .
C3 C 0.6382(6) 1.1662(7) 0.1809(4) 0.060(2) Uani 1 1 d . U . . .
H3 H 0.6004 1.2393 0.1681 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7473(5) 1.1238(6) 0.2084(4) 0.0442(15) Uani 1 1 d . U . . .
C5B C 0.4957(5) 1.0762(7) 0.1430(4) 0.050(3) Uani 0.6 1 d D U P B 2
C6B C 0.3920(6) 1.1540(7) 0.1573(5) 0.057(3) Uani 0.6 1 d G U P B 2
H6B H 0.3833 1.2039 0.1915 0.068 Uiso 0.6 1 calc R . P B 2
C7B C 0.3011(5) 1.1589(7) 0.1216(5) 0.053(3) Uani 0.6 1 d G U P B 2
H7B H 0.2303 1.2121 0.1314 0.063 Uiso 0.6 1 calc R . P B 2
C8B C 0.3139(5) 1.0859(7) 0.0717(5) 0.050(3) Uani 0.6 1 d DG U P B 2
C9B C 0.4175(7) 1.0080(6) 0.0573(5) 0.062(3) Uani 0.6 1 d G U P B 2
H9B H 0.4263 0.9581 0.0232 0.074 Uiso 0.6 1 calc R . P B 2
C10B C 0.5084(5) 1.0032(6) 0.0930(5) 0.065(3) Uani 0.6 1 d G U P B 2
H10B H 0.5793 0.9499 0.0832 0.078 Uiso 0.6 1 calc R . P B 2
C5A C 0.4764(6) 1.1325(8) 0.1608(7) 0.038(3) Uani 0.4 1 d D U P A 1
C6A C 0.4191(8) 1.2373(7) 0.1345(8) 0.057(5) Uani 0.4 1 d G U P A 1
H6A H 0.4473 1.2943 0.1385 0.069 Uiso 0.4 1 calc R . P A 1
C7A C 0.3205(9) 1.2586(7) 0.1025(9) 0.060(5) Uani 0.4 1 d G U P A 1
H7A H 0.2814 1.3302 0.0845 0.072 Uiso 0.4 1 calc R . P A 1
C8A C 0.2792(8) 1.1751(9) 0.0967(8) 0.033(3) Uani 0.4 1 d DG U P A 1
C9A C 0.3364(8) 1.0703(8) 0.1230(6) 0.034(3) Uani 0.4 1 d G U P A 1
H9A H 0.3082 1.0133 0.1191 0.041 Uiso 0.4 1 calc R . P A 1
C10A C 0.4350(8) 1.0490(6) 0.1551(6) 0.033(3) Uani 0.4 1 d G U P A 1
H10A H 0.4742 0.9774 0.1731 0.039 Uiso 0.4 1 calc R . P A 1
C11 C 0.8334(3) 1.1641(3) 0.2230(2) 0.0424(15) Uani 1 1 d . U . . .
C12 C 0.9219(3) 1.0901(2) 0.2577(2) 0.0360(13) Uani 1 1 d G U . . .
C13 C 1.0080(3) 1.1245(3) 0.2746(2) 0.0370(14) Uani 1 1 d G U . . .
H13 H 1.0684 1.0739 0.2983 0.044 Uiso 1 1 calc R . . . .
C14 C 1.0056(4) 1.2327(3) 0.2568(3) 0.0454(16) Uani 1 1 d G U . . .
C15 C 0.9171(4) 1.3067(2) 0.2221(3) 0.0574(19) Uani 1 1 d G U . . .
H15 H 0.9155 1.3807 0.2099 0.069 Uiso 1 1 calc R . . . .
C16 C 0.8310(4) 1.2723(3) 0.2052(3) 0.0530(18) Uani 1 1 d G U . . .
H16 H 0.7706 1.3229 0.1814 0.064 Uiso 1 1 calc R . . . .
C17 C 0.7449(5) 0.8034(7) 0.2455(4) 0.0423(15) Uani 1 1 d . U . . .
C18 C 0.7350(6) 0.6986(7) 0.2511(5) 0.0538(17) Uani 1 1 d D U . . .
C19 C 0.8193(6) 0.6300(7) 0.2929(6) 0.0573(19) Uani 1 1 d . U . . .
H19 H 0.8342 0.5544 0.3064 0.069 Uiso 1 1 calc R . . . .
C20 C 0.8787(6) 0.6926(6) 0.3118(5) 0.0432(15) Uani 1 1 d D U . . .
C21A C 0.6457(9) 0.6843(8) 0.2108(7) 0.042(3) Uani 0.55 1 d D U P C 1
C26A C 0.6134(11) 0.5866(8) 0.2497(7) 0.046(3) Uani 0.55 1 d G U P C 1
H26A H 0.6357 0.5443 0.3018 0.056 Uiso 0.55 1 calc R . P C 1
C25A C 0.5485(12) 0.5507(8) 0.2124(8) 0.053(3) Uani 0.55 1 d G U P C 1
H25A H 0.5264 0.4839 0.2390 0.064 Uiso 0.55 1 calc R . P C 1
C24A C 0.5159(10) 0.6125(9) 0.1362(7) 0.048(3) Uani 0.55 1 d DG U P C 1
C23A C 0.5482(9) 0.7102(8) 0.0973(5) 0.043(3) Uani 0.55 1 d G U P C 1
H23A H 0.5259 0.7524 0.0453 0.052 Uiso 0.55 1 calc R . P C 1
C22A C 0.6131(8) 0.7461(7) 0.1346(7) 0.040(3) Uani 0.55 1 d G U P C 1
H22A H 0.6352 0.8129 0.1081 0.048 Uiso 0.55 1 calc R . P C 1
C21B C 0.6599(11) 0.6438(10) 0.2272(9) 0.035(3) Uani 0.45 1 d D U P C 2
C26B C 0.6197(16) 0.5517(12) 0.2765(9) 0.069(5) Uani 0.45 1 d G U P C 2
H26B H 0.6412 0.5153 0.3301 0.083 Uiso 0.45 1 calc R . P C 2
C25B C 0.5481(17) 0.5131(12) 0.2473(11) 0.075(5) Uani 0.45 1 d G U P C 2
H25B H 0.5206 0.4502 0.2810 0.090 Uiso 0.45 1 calc R . P C 2
C24B C 0.5167(13) 0.5665(13) 0.1689(11) 0.064(5) Uani 0.45 1 d DG U P C 2
C23B C 0.5569(12) 0.6585(12) 0.1197(8) 0.049(4) Uani 0.45 1 d G U P C 2
H23B H 0.5355 0.6950 0.0661 0.059 Uiso 0.45 1 calc R . P C 2
C22B C 0.6285(11) 0.6972(9) 0.1488(9) 0.046(4) Uani 0.45 1 d G U P C 2
H22B H 0.6560 0.7601 0.1151 0.055 Uiso 0.45 1 calc R . P C 2
C27B C 0.9725(4) 0.6524(7) 0.3623(4) 0.065(7) Uani 0.3 1 d D U P D 2
C28A C 1.0912(5) 0.6106(7) 0.3255(4) 0.058(3) Uani 0.7 1 d DG U P D 1
H28A H 1.1169 0.6017 0.2658 0.070 Uiso 0.7 1 calc R . P D 1
C29A C 1.1718(4) 0.5798(7) 0.3764(6) 0.052(3) Uani 0.7 1 d G U P D 1
H29A H 1.2529 0.5511 0.3512 0.062 Uiso 0.7 1 calc R . P D 1
C30A C 1.1337(7) 0.5909(7) 0.4641(5) 0.056(3) Uani 0.7 1 d DG U P D 1
C31A C 1.0150(7) 0.6327(8) 0.5010(3) 0.057(3) Uani 0.7 1 d G U P D 1
H31A H 0.9889 0.6403 0.5610 0.068 Uiso 0.7 1 calc R . P D 1
C32A C 0.9343(5) 0.6635(8) 0.4501(4) 0.053(3) Uani 0.7 1 d DG U P D 1
H32A H 0.8529 0.6909 0.4756 0.063 Uiso 0.7 1 calc R . P D 1
C27A C 0.9728(4) 0.6543(6) 0.3619(4) 0.047(3) Uani 0.7 1 d D U P D 1
C32B C 0.9713(12) 0.6479(17) 0.4488(5) 0.072(6) Uani 0.3 1 d DG U P D 2
H32B H 0.8988 0.6705 0.4903 0.087 Uiso 0.3 1 calc R . P D 2
C31B C 1.0762(18) 0.611(2) 0.4748(11) 0.063(6) Uani 0.3 1 d G U P D 2
H31B H 1.0751 0.6062 0.5342 0.075 Uiso 0.3 1 calc R . P D 2
C30B C 1.1826(12) 0.5795(19) 0.4137(17) 0.069(6) Uani 0.3 1 d DG U P D 2
C29B C 1.1841(5) 0.5859(19) 0.3267(15) 0.077(7) Uani 0.3 1 d G U P D 2
H29B H 1.2569 0.5646 0.2850 0.093 Uiso 0.3 1 calc R . P D 2
C28B C 1.0793(8) 0.6233(14) 0.3008(7) 0.072(7) Uani 0.3 1 d DG U P D 2
H28B H 1.0806 0.6289 0.2411 0.087 Uiso 0.3 1 calc R . P D 2
C33A C 0.1378(15) 1.1386(15) 0.0431(14) 0.063(6) Uani 0.6 1 d D U P B 2
H33A H 0.1022 1.1417 -0.0037 0.095 Uiso 0.6 1 calc GR . P B 2
H33B H 0.1421 1.2107 0.0426 0.095 Uiso 0.6 1 calc GR . P B 2
H33C H 0.0890 1.1085 0.1009 0.095 Uiso 0.6 1 calc GR . P B 2
C33B C 0.1335(16) 1.1786(17) 0.0305(14) 0.029(5) Uani 0.4 1 d D U P A 1
H33D H 0.1806 1.1739 -0.0303 0.043 Uiso 0.4 1 calc GR . P A 1
H33E H 0.0548 1.2239 0.0295 0.043 Uiso 0.4 1 calc GR . P A 1
H33F H 0.1251 1.1072 0.0657 0.043 Uiso 0.4 1 calc GR . P A 1
C34 C 1.1009(10) 1.3678(7) 0.2549(7) 0.084(3) Uani 1 1 d . U . . .
H34A H 1.1026 1.3976 0.1922 0.125 Uiso 1 1 calc GR . . . .
H34B H 1.1735 1.3730 0.2653 0.125 Uiso 1 1 calc GR . . . .
H34C H 1.0317 1.4076 0.2922 0.125 Uiso 1 1 calc GR . . . .
C36A C 1.3396(12) 0.5380(16) 0.4711(13) 0.099(6) Uani 0.7 1 d D U P D 1
H36A H 1.3629 0.5900 0.4160 0.148 Uiso 0.7 1 calc GR . P D 1
H36B H 1.3547 0.4679 0.4574 0.148 Uiso 0.7 1 calc GR . P D 1
H36C H 1.3858 0.5338 0.5115 0.148 Uiso 0.7 1 calc GR . P D 1
C36B C 1.283(3) 0.524(3) 0.5140(11) 0.057(7) Uani 0.3 1 d D U P D 2
H36D H 1.3548 0.5288 0.5257 0.086 Uiso 0.3 1 calc GR . P D 2
H36E H 1.2675 0.4524 0.5408 0.086 Uiso 0.3 1 calc GR . P D 2
H36F H 1.2154 0.5766 0.5397 0.086 Uiso 0.3 1 calc GR . P D 2
C37 C 1.1513(5) 0.8561(5) 0.1961(3) 0.0286(13) Uani 1 1 d . U . . .
C38 C 1.2539(5) 0.8220(5) 0.1339(4) 0.0363(15) Uani 1 1 d . U . . .
H38 H 1.3275 0.7959 0.1489 0.044 Uiso 1 1 calc R . . . .
C39 C 1.2482(6) 0.8262(6) 0.0504(4) 0.0454(18) Uani 1 1 d . U . . .
H39 H 1.3183 0.8038 0.0068 0.054 Uiso 1 1 calc R . . . .
C40 C 1.1400(5) 0.8633(6) 0.0295(4) 0.0378(15) Uani 1 1 d . U . . .
H40 H 1.1345 0.8657 -0.0279 0.045 Uiso 1 1 calc R . . . .
C41 C 1.0408(5) 0.8966(5) 0.0940(3) 0.0328(14) Uani 1 1 d . U . . .
H41 H 0.9666 0.9219 0.0800 0.039 Uiso 1 1 calc R . . . .
C42 C 1.1477(4) 0.8524(5) 0.2878(3) 0.0272(13) Uani 1 1 d . U . . .
C43 C 1.2412(5) 0.8265(5) 0.3258(3) 0.0288(13) Uani 1 1 d . U . . .
H43 H 1.3202 0.8080 0.2907 0.035 Uiso 1 1 calc R . . . .
C44 C 1.2210(5) 0.8273(5) 0.4156(3) 0.0274(13) Uani 1 1 d . U . . .
C45 C 1.1023(5) 0.8571(5) 0.4635(3) 0.0283(13) Uani 1 1 d . U . . .
H45 H 1.0848 0.8600 0.5241 0.034 Uiso 1 1 calc R . . . .
C46 C 1.0117(4) 0.8820(4) 0.4245(3) 0.0237(12) Uani 1 1 d . U . . .
C47 C 0.8837(5) 0.9121(5) 0.4657(3) 0.0273(13) Uani 1 1 d . U . . .
C48 C 0.8358(5) 0.9082(5) 0.5555(3) 0.0307(14) Uani 1 1 d . U . . .
H48 H 0.8863 0.8856 0.5940 0.037 Uiso 1 1 calc R . . . .
C49 C 0.7145(5) 0.9370(6) 0.5897(4) 0.0382(16) Uani 1 1 d . U . . .
H49 H 0.6805 0.9352 0.6514 0.046 Uiso 1 1 calc R . . . .
C50 C 0.6439(5) 0.9686(5) 0.5315(4) 0.0373(15) Uani 1 1 d . U . . .
H50 H 0.5602 0.9892 0.5530 0.045 Uiso 1 1 calc R . . . .
C51 C 0.6949(5) 0.9701(5) 0.4430(4) 0.0344(15) Uani 1 1 d . U . . .
H51 H 0.6451 0.9929 0.4040 0.041 Uiso 1 1 calc R . . . .
C52 C 1.3179(5) 0.7970(5) 0.4592(4) 0.0303(13) Uani 1 1 d . U . . .
C53 C 1.2959(5) 0.7679(5) 0.5513(4) 0.0359(15) Uani 1 1 d . U . . .
H53 H 1.2169 0.7658 0.5863 0.043 Uiso 1 1 calc R . . . .
C54 C 1.3849(5) 0.7421(6) 0.5934(4) 0.0399(16) Uani 1 1 d . U . . .
H54 H 1.3667 0.7245 0.6564 0.048 Uiso 1 1 calc R . . . .
C55 C 1.4994(5) 0.7420(5) 0.5437(4) 0.0371(15) Uani 1 1 d . U . . .
C56 C 1.5274(5) 0.7675(6) 0.4524(4) 0.0404(16) Uani 1 1 d . U . . .
H56 H 1.6073 0.7667 0.4184 0.048 Uiso 1 1 calc R . . . .
C57 C 1.4371(5) 0.7943(6) 0.4107(4) 0.0389(16) Uani 1 1 d . U . . .
H57 H 1.4564 0.8114 0.3476 0.047 Uiso 1 1 calc R . . . .
C2S C 0.9915(11) 0.5065(11) 1.0003(9) 0.084(4) Uani 0.5 1 d D U P E -1
C3S C 0.8685(11) 0.5274(9) 1.0323(7) 0.074(4) Uani 0.5 1 d G U P E -1
H3S H 0.8299 0.5744 1.0721 0.089 Uiso 0.5 1 calc R . P E -1
C4S C 0.8021(7) 0.4795(10) 1.0062(7) 0.087(5) Uani 0.5 1 d G U P E -1
H4S H 0.7181 0.4938 1.0280 0.104 Uiso 0.5 1 calc R . P E -1
C5S C 0.8587(11) 0.4107(10) 0.9480(8) 0.085(5) Uani 0.5 1 d G U P E -1
H5S H 0.8133 0.3780 0.9301 0.103 Uiso 0.5 1 calc R . P E -1
C6S C 0.9816(12) 0.3899(8) 0.9159(6) 0.088(5) Uani 0.5 1 d G U P E -1
H6S H 1.0203 0.3429 0.8762 0.105 Uiso 0.5 1 calc R . P E -1
C7S C 1.0480(7) 0.4377(11) 0.9421(8) 0.077(4) Uani 0.5 1 d G U P E -1
H7S H 1.1320 0.4234 0.9202 0.092 Uiso 0.5 1 calc R . P E -1
C1S C 1.0644(17) 0.5587(15) 1.0273(12) 0.105(6) Uani 0.5 1 d D U P E -1
H1SA H 1.0739 0.6266 0.9855 0.158 Uiso 0.5 1 calc GR . P E -1
H1SB H 1.1426 0.5118 1.0269 0.158 Uiso 0.5 1 calc GR . P E -1
H1SC H 1.0241 0.5717 1.0873 0.158 Uiso 0.5 1 calc GR . P E -1
O3B O 0.4430(17) 0.5515(16) 0.1250(12) 0.100(6) Uani 0.45 1 d D U P C 2
C35B C 0.405(3) 0.4688(18) 0.151(3) 0.110(12) Uani 0.45 1 d D U P C 2
H35A H 0.3746 0.4602 0.1052 0.165 Uiso 0.45 1 calc GR . P C 2
H35B H 0.3404 0.4730 0.2057 0.165 Uiso 0.45 1 calc GR . P C 2
H35C H 0.4689 0.4077 0.1627 0.165 Uiso 0.45 1 calc GR . P C 2
C35A C 0.434(3) 0.4944(18) 0.122(3) 0.146(13) Uani 0.55 1 d D U P C 1
H35D H 0.5031 0.4402 0.1006 0.219 Uiso 0.55 1 calc GR . P C 1
H35E H 0.3659 0.4901 0.1048 0.219 Uiso 0.55 1 calc GR . P C 1
H35F H 0.4150 0.4821 0.1868 0.219 Uiso 0.55 1 calc GR . 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
Ru1 N1 2.055(5) . ?
Ru1 N5 1.938(5) . ?
Ru1 N4 2.043(4) . ?
Ru1 N3 2.192(6) . ?
Ru1 N6 2.035(4) . ?
Ru1 C12 2.102(3) . ?
Br1 C55 1.918(6) . ?
O2 C14 1.366(7) . ?
O2 C34 1.433(9) . ?
O1A C8A 1.401(8) . ?
O1A C33B 1.15(3) . ?
O1B C8B 1.401(8) . ?
O1B C33A 1.11(2) . ?
O3A C24A 1.404(10) . ?
O3A C35A 1.235(17) . ?
O4A C30A 1.392(8) . ?
O4A C36A 1.430(15) . ?
O4B C30B 1.392(8) . ?
O4B C36B 1.430(14) . ?
N1 C1 1.389(9) . ?
N1 C4 1.343(9) . ?
N5 C42 1.378(6) . ?
N5 C46 1.361(7) . ?
N4 C37 1.365(7) . ?
N4 C41 1.356(7) . ?
N2 C1 1.312(10) . ?
N2 C17 1.339(9) . ?
N3 C17 1.408(8) . ?
N3 C20 1.345(9) . ?
N6 C47 1.374(7) . ?
N6 C51 1.345(6) . ?
C1 C2 1.395(10) . ?
C2 C3 1.438(12) . ?
C2 C5B 1.521(8) . ?
C2 C5A 1.519(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.452(9) . ?
C4 C11 1.419(9) . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C10A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.418(11) . ?
C18 C19 1.388(11) . ?
C18 C21A 1.522(9) . ?
C18 C21B 1.522(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(11) . ?
C20 C27B 1.512(8) . ?
C20 C27A 1.512(8) . ?
C21A C26A 1.3900 . ?
C21A C22A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C21B C26B 1.3900 . ?
C21B C22B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C24B 1.3900 . ?
C24B C23B 1.3900 . ?
C24B O3B 1.404(10) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C27B C32B 1.3898 . ?
C27B C28B 1.3910 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A C27A 1.3906 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C27A 1.3896 . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C30B 1.3900 . ?
C30B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C28B 1.3900 . ?
C28B H28B 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C38 1.383(7) . ?
C37 C42 1.468(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(8) . ?
C44 C45 1.405(7) . ?
C44 C52 1.476(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(8) . ?
C46 C47 1.470(7) . ?
C47 C48 1.379(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(8) . ?
C52 C57 1.407(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(8) . ?
C55 C56 1.375(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(9) . ?
C57 H57 0.9500 . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C2S C1S 1.5070(11) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C6S C7S 1.3900 . ?
C7S H7S 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O3B C35B 1.235(17) . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 82.3(2) . . ?
N1 Ru1 C12 78.0(2) . . ?
N5 Ru1 N1 168.7(2) . . ?
N5 Ru1 N4 78.95(18) . . ?
N5 Ru1 N3 108.5(2) . . ?
N5 Ru1 N6 79.46(18) . . ?
N5 Ru1 C12 91.22(19) . . ?
N4 Ru1 N1 105.02(18) . . ?
N4 Ru1 N3 89.9(2) . . ?
N4 Ru1 C12 94.53(18) . . ?
N6 Ru1 N1 96.80(18) . . ?
N6 Ru1 N4 158.16(18) . . ?
N6 Ru1 N3 93.89(19) . . ?
N6 Ru1 C12 89.18(18) . . ?
C12 Ru1 N3 160.24(18) . . ?
C14 O2 C34 118.4(6) . . ?
C33B O1A C8A 133.5(12) . . ?
C33A O1B C8B 124.4(12) . . ?
C35A O3A C24A 113(2) . . ?
C30A O4A C36A 119.6(10) . . ?
C30B O4B C36B 102.1(19) . . ?
C1 N1 Ru1 133.7(5) . . ?
C4 N1 Ru1 117.3(5) . . ?
C4 N1 C1 108.8(6) . . ?
C42 N5 Ru1 120.1(4) . . ?
C46 N5 Ru1 120.1(3) . . ?
C46 N5 C42 119.2(5) . . ?
C37 N4 Ru1 115.0(3) . . ?
C41 N4 Ru1 127.2(4) . . ?
C41 N4 C37 117.6(5) . . ?
C1 N2 C17 124.3(6) . . ?
C17 N3 Ru1 125.1(5) . . ?
C20 N3 Ru1 127.8(4) . . ?
C20 N3 C17 106.8(6) . . ?
C47 N6 Ru1 113.9(3) . . ?
C51 N6 Ru1 128.4(4) . . ?
C51 N6 C47 117.7(5) . . ?
N1 C1 C2 111.6(8) . . ?
N2 C1 N1 125.2(6) . . ?
N2 C1 C2 123.2(7) . . ?
C1 C2 C3 104.0(7) . . ?
C1 C2 C5B 125.6(8) . . ?
C1 C2 C5A 152.2(8) . . ?
C3 C2 C5B 130.2(6) . . ?
C3 C2 C5A 101.4(6) . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(7) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C3 107.7(7) . . ?
N1 C4 C11 114.6(5) . . ?
C11 C4 C3 137.6(7) . . ?
C6B C5B C2 119.0(6) . . ?
C6B C5B C10B 120.0 . . ?
C10B C5B C2 120.9(5) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B O1B 123.4(7) . . ?
C7B C8B C9B 120.0 . . ?
C9B C8B O1B 116.6(7) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C5B C10B H10B 120.0 . . ?
C9B C10B C5B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C6A C5A C2 135.4(7) . . ?
C6A C5A C10A 120.0 . . ?
C10A C5A C2 102.8(7) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A O1A 110.1(8) . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A O1A 129.9(8) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C5A C10A H10A 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12 C11 C4 117.2(4) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C4 122.8(4) . . ?
C11 C12 Ru1 112.6(2) . . ?
C13 C12 Ru1 127.4(2) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
O2 C14 C13 115.4(4) . . ?
O2 C14 C15 124.6(4) . . ?
C13 C14 C15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 N3 128.5(7) . . ?
N2 C17 C18 122.6(7) . . ?
N3 C17 C18 108.7(6) . . ?
C17 C18 C21A 118.8(8) . . ?
C17 C18 C21B 139.0(8) . . ?
C19 C18 C17 106.3(7) . . ?
C19 C18 C21A 134.9(9) . . ?
C19 C18 C21B 114.8(9) . . ?
C18 C19 H19 126.2 . . ?
C18 C19 C20 107.6(8) . . ?
C20 C19 H19 126.2 . . ?
N3 C20 C19 110.6(7) . . ?
N3 C20 C27B 123.0(7) . . ?
N3 C20 C27A 122.0(7) . . ?
C19 C20 C27B 126.3(7) . . ?
C19 C20 C27A 127.3(7) . . ?
C26A C21A C18 111.3(7) . . ?
C26A C21A C22A 120.0 . . ?
C22A C21A C18 127.7(7) . . ?
C21A C26A H26A 120.0 . . ?
C21A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A O3A 126.1(8) . . ?
C25A C24A C23A 120.0 . . ?
C23A C24A O3A 113.8(8) . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C26B C21B C18 126.7(9) . . ?
C26B C21B C22B 120.0 . . ?
C22B C21B C18 113.3(9) . . ?
C21B C26B H26B 120.0 . . ?
C21B C26B C25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B O3B 133.6(13) . . ?
C23B C24B O3B 106.3(13) . . ?
C24B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C32B C27B C20 133.7(7) . . ?
C32B C27B C28B 119.94(7) . . ?
C28B C27B C20 106.1(7) . . ?
C29A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A O4A 120.0(7) . . ?
C31A C30A O4A 119.6(7) . . ?
C31A C30A C29A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C27A C32A C31A 120.0 . . ?
C27A C32A H32A 120.0 . . ?
C28A C27A C20 124.2(4) . . ?
C32A C27A C20 115.8(4) . . ?
C32A C27A C28A 120.0 . . ?
C27B C32B H32B 120.0 . . ?
C27B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C30B O4B 131.9(18) . . ?
C31B C30B C29B 120.0 . . ?
C29B C30B O4B 108.0(18) . . ?
C30B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
O1B C33A H33A 109.5 . . ?
O1B C33A H33B 109.5 . . ?
O1B C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
O1A C33B H33D 109.5 . . ?
O1A C33B H33E 109.5 . . ?
O1A C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4A C36A H36A 109.5 . . ?
O4A C36A H36B 109.5 . . ?
O4A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O4B C36B H36D 109.5 . . ?
O4B C36B H36E 109.5 . . ?
O4B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N4 C37 C38 121.9(5) . . ?
N4 C37 C42 114.7(4) . . ?
C38 C37 C42 123.4(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.3(6) . . ?
C41 C40 H40 120.8 . . ?
N4 C41 C40 123.0(6) . . ?
N4 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N5 C42 C37 110.9(5) . . ?
N5 C42 C43 120.4(5) . . ?
C43 C42 C37 128.7(5) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 116.7(5) . . ?
C43 C44 C52 122.6(5) . . ?
C45 C44 C52 120.7(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
N5 C46 C45 121.5(4) . . ?
N5 C46 C47 110.7(5) . . ?
C45 C46 C47 127.7(5) . . ?
N6 C47 C46 115.2(4) . . ?
N6 C47 C48 121.3(5) . . ?
C48 C47 C46 123.4(5) . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 121.0 . . ?
C48 C49 C50 118.1(5) . . ?
C50 C49 H49 121.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(5) . . ?
C51 C50 H50 120.0 . . ?
N6 C51 C50 122.7(6) . . ?
N6 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C53 C52 C44 121.4(5) . . ?
C53 C52 C57 116.3(5) . . ?
C57 C52 C44 122.3(5) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.3(5) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(6) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 Br1 117.7(5) . . ?
C54 C55 C56 121.1(6) . . ?
C56 C55 Br1 121.2(5) . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(5) . . ?
C57 C56 H56 120.5 . . ?
C52 C57 H57 119.1 . . ?
C56 C57 C52 121.8(5) . . ?
C56 C57 H57 119.1 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 120.5(13) . . ?
C7S C2S C1S 119.5(13) . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C35B O3B C24B 119(2) . . ?
O3B C35B H35A 109.5 . . ?
O3B C35B H35B 109.5 . . ?
O3B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
O3A C35A H35D 109.5 . . ?
O3A C35A H35E 109.5 . . ?
O3A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 N2 -6.9(9) . . . . ?
Ru1 N1 C1 C2 173.3(4) . . . . ?
Ru1 N1 C4 C3 -172.3(3) . . . . ?
Ru1 N1 C4 C11 6.7(6) . . . . ?
Ru1 N5 C42 C37 -7.6(7) . . . . ?
Ru1 N5 C42 C43 172.4(4) . . . . ?
Ru1 N5 C46 C45 -172.2(4) . . . . ?
Ru1 N5 C46 C47 8.7(6) . . . . ?
Ru1 N4 C37 C38 176.6(5) . . . . ?
Ru1 N4 C37 C42 -2.5(7) . . . . ?
Ru1 N4 C41 C40 -175.8(5) . . . . ?
Ru1 N3 C17 N2 -11.9(8) . . . . ?
Ru1 N3 C17 C18 173.2(4) . . . . ?
Ru1 N3 C20 C19 -173.0(4) . . . . ?
Ru1 N3 C20 C27B 10.7(8) . . . . ?
Ru1 N3 C20 C27A 10.4(8) . . . . ?
Ru1 N6 C47 C46 0.5(7) . . . . ?
Ru1 N6 C47 C48 -176.8(5) . . . . ?
Ru1 N6 C51 C50 177.7(5) . . . . ?
Ru1 C12 C13 C14 -178.6(3) . . . . ?
Br1 C55 C56 C57 -178.7(5) . . . . ?
O2 C14 C15 C16 -179.3(4) . . . . ?
O1A C8A C9A C10A 179.2(12) . . . . ?
O1B C8B C9B C10B 177.9(7) . . . . ?
O3A C24A C23A C22A -176.5(11) . . . . ?
O4A C30A C31A C32A 173.3(9) . . . . ?
O4B C30B C29B C28B -177(2) . . . . ?
N1 C1 C2 C3 -2.1(7) . . . . ?
N1 C1 C2 C5B 174.6(5) . . . . ?
N1 C1 C2 C5A -157.6(14) . . . . ?
N1 C4 C11 C12 -4.1(6) . . . . ?
N1 C4 C11 C16 176.8(3) . . . . ?
N5 C42 C43 C44 0.0(9) . . . . ?
N5 C46 C47 N6 -5.6(7) . . . . ?
N5 C46 C47 C48 171.6(6) . . . . ?
N4 C37 C38 C39 -0.5(10) . . . . ?
N4 C37 C42 N5 6.2(8) . . . . ?
N4 C37 C42 C43 -173.8(6) . . . . ?
N2 C1 C2 C3 178.1(6) . . . . ?
N2 C1 C2 C5B -5.1(10) . . . . ?
N2 C1 C2 C5A 22.6(18) . . . . ?
N2 C17 C18 C19 -174.8(6) . . . . ?
N2 C17 C18 C21A 7.3(10) . . . . ?
N2 C17 C18 C21B 3.5(14) . . . . ?
N3 C17 C18 C19 0.4(7) . . . . ?
N3 C17 C18 C21A -177.4(7) . . . . ?
N3 C17 C18 C21B 178.8(10) . . . . ?
N3 C20 C27B C32B 74.2(18) . . . . ?
N3 C20 C27B C28B -100.5(10) . . . . ?
N3 C20 C27A C28A -105.6(9) . . . . ?
N3 C20 C27A C32A 75.4(10) . . . . ?
N6 C47 C48 C49 -2.5(10) . . . . ?
C1 N1 C4 C3 2.3(6) . . . . ?
C1 N1 C4 C11 -178.6(4) . . . . ?
C1 N2 C17 N3 7.6(9) . . . . ?
C1 N2 C17 C18 -178.2(6) . . . . ?
C1 C2 C3 C4 3.5(6) . . . . ?
C1 C2 C5B C6B 147.9(6) . . . . ?
C1 C2 C5B C10B -36.8(8) . . . . ?
C1 C2 C5A C6A 171.1(13) . . . . ?
C1 C2 C5A C10A -25.0(17) . . . . ?
C2 C3 C4 N1 -3.7(6) . . . . ?
C2 C3 C4 C11 177.6(6) . . . . ?
C2 C5B C6B C7B 175.3(6) . . . . ?
C2 C5B C10B C9B -175.2(7) . . . . ?
C2 C5A C6A C7A 161.7(10) . . . . ?
C2 C5A C10A C9A -167.0(7) . . . . ?
C3 C2 C5B C6B -36.2(9) . . . . ?
C3 C2 C5B C10B 139.1(7) . . . . ?
C3 C2 C5A C6A 15.4(10) . . . . ?
C3 C2 C5A C10A 179.2(5) . . . . ?
C3 C4 C11 C12 174.6(6) . . . . ?
C3 C4 C11 C16 -4.5(8) . . . . ?
C4 N1 C1 N2 179.6(5) . . . . ?
C4 N1 C1 C2 -0.1(7) . . . . ?
C4 C11 C12 Ru1 -0.3(3) . . . . ?
C4 C11 C12 C13 -179.1(4) . . . . ?
C4 C11 C16 C15 179.1(4) . . . . ?
C5B C2 C3 C4 -173.1(6) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C5B C10B C9B 0.0 . . . . ?
C6B C7B C8B O1B -177.7(8) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C5B 0.0 . . . . ?
C10B C5B C6B C7B 0.0 . . . . ?
C5A C2 C3 C4 172.1(5) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C5A C10A C9A 0.0 . . . . ?
C6A C7A C8A O1A -179.3(10) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C5A 0.0 . . . . ?
C10A C5A C6A C7A 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 O2 179.4(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 Ru1 178.8(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 N2 C1 N1 2.3(9) . . . . ?
C17 N2 C1 C2 -178.0(6) . . . . ?
C17 N3 C20 C19 0.5(7) . . . . ?
C17 N3 C20 C27B -175.7(5) . . . . ?
C17 N3 C20 C27A -176.0(5) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C17 C18 C21A C26A -156.8(6) . . . . ?
C17 C18 C21A C22A 35.0(11) . . . . ?
C17 C18 C21B C26B -141.9(11) . . . . ?
C17 C18 C21B C22B 35.9(15) . . . . ?
C18 C19 C20 N3 -0.3(8) . . . . ?
C18 C19 C20 C27B 175.8(6) . . . . ?
C18 C19 C20 C27A 176.0(6) . . . . ?
C18 C21A C26A C25A -169.3(9) . . . . ?
C18 C21A C22A C23A 167.3(10) . . . . ?
C18 C21B C26B C25B 177.7(12) . . . . ?
C18 C21B C22B C23B -178.0(11) . . . . ?
C19 C18 C21A C26A 26.1(12) . . . . ?
C19 C18 C21A C22A -142.1(9) . . . . ?
C19 C18 C21B C26B 36.3(12) . . . . ?
C19 C18 C21B C22B -145.8(8) . . . . ?
C19 C20 C27B C32B -101.5(18) . . . . ?
C19 C20 C27B C28B 83.9(11) . . . . ?
C19 C20 C27A C28A 78.5(11) . . . . ?
C19 C20 C27A C32A -100.5(10) . . . . ?
C20 N3 C17 N2 174.3(6) . . . . ?
C20 N3 C17 C18 -0.6(6) . . . . ?
C20 C27B C32B C31B -176.5(10) . . . . ?
C20 C27B C28B C29B 178.0(7) . . . . ?
C21A C18 C19 C20 177.3(9) . . . . ?
C21A C26A C25A C24A 0.0 . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C26A C25A C24A O3A 176.1(13) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C21B C18 C19 C20 -178.9(8) . . . . ?
C21B C26B C25B C24B 0.0 . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C26B C25B C24B C23B 0.0 . . . . ?
C26B C25B C24B O3B -176(2) . . . . ?
C25B C24B C23B C22B 0.0 . . . . ?
C25B C24B O3B C35B -10(4) . . . . ?
C24B C23B C22B C21B 0.0 . . . . ?
C23B C24B O3B C35B 173(3) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C27B C32B C31B C30B 1.2(6) . . . . ?
C28A C29A C30A O4A -173.2(9) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C27A C20 178.6(6) . . . . ?
C29A C28A C27A C32A -2.4(12) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C27A -1.2(6) . . . . ?
C31A C32A C27A C20 -178.5(5) . . . . ?
C31A C32A C27A C28A 2.4(12) . . . . ?
C27A C28A C29A C30A 1.2(6) . . . . ?
C32B C27B C28B C29B 2.4(12) . . . . ?
C32B C31B C30B O4B 176(2) . . . . ?
C32B C31B C30B C29B 0.0 . . . . ?
C31B C30B C29B C28B 0.0 . . . . ?
C30B C29B C28B C27B -1.2(6) . . . . ?
C28B C27B C32B C31B -2.4(12) . . . . ?
C33A O1B C8B C7B -9.9(16) . . . . ?
C33A O1B C8B C9B 172.3(13) . . . . ?
C33B O1A C8A C7A 162.6(18) . . . . ?
C33B O1A C8A C9A -17(2) . . . . ?
C34 O2 C14 C13 176.2(5) . . . . ?
C34 O2 C14 C15 -4.5(7) . . . . ?
C36A O4A C30A C29A -0.4(15) . . . . ?
C36A O4A C30A C31A -173.6(12) . . . . ?
C36B O4B C30B C31B 13(3) . . . . ?
C36B O4B C30B C29B -170(2) . . . . ?
C37 N4 C41 C40 -1.4(9) . . . . ?
C37 C38 C39 C40 -0.8(11) . . . . ?
C37 C42 C43 C44 179.9(6) . . . . ?
C38 C37 C42 N5 -172.9(6) . . . . ?
C38 C37 C42 C43 7.1(11) . . . . ?
C38 C39 C40 C41 1.0(11) . . . . ?
C39 C40 C41 N4 0.1(11) . . . . ?
C41 N4 C37 C38 1.6(9) . . . . ?
C41 N4 C37 C42 -177.6(5) . . . . ?
C42 N5 C46 C45 -0.7(8) . . . . ?
C42 N5 C46 C47 -179.8(5) . . . . ?
C42 C37 C38 C39 178.5(7) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C42 C43 C44 C52 178.0(6) . . . . ?
C43 C44 C45 C46 1.2(9) . . . . ?
C43 C44 C52 C53 -160.8(6) . . . . ?
C43 C44 C52 C57 18.3(10) . . . . ?
C44 C45 C46 N5 -0.3(9) . . . . ?
C44 C45 C46 C47 178.5(6) . . . . ?
C44 C52 C53 C54 -178.2(6) . . . . ?
C44 C52 C57 C56 178.9(6) . . . . ?
C45 C44 C52 C53 18.2(9) . . . . ?
C45 C44 C52 C57 -162.7(6) . . . . ?
C45 C46 C47 N6 175.5(6) . . . . ?
C45 C46 C47 C48 -7.3(10) . . . . ?
C46 N5 C42 C37 -179.0(5) . . . . ?
C46 N5 C42 C43 0.9(9) . . . . ?
C46 C47 C48 C49 -179.5(6) . . . . ?
C47 N6 C51 C50 -2.7(10) . . . . ?
C47 C48 C49 C50 0.5(10) . . . . ?
C48 C49 C50 C51 0.3(10) . . . . ?
C49 C50 C51 N6 0.8(11) . . . . ?
C51 N6 C47 C46 -179.2(5) . . . . ?
C51 N6 C47 C48 3.5(9) . . . . ?
C52 C44 C45 C46 -177.9(6) . . . . ?
C52 C53 C54 C55 -1.8(11) . . . . ?
C53 C52 C57 C56 -2.0(10) . . . . ?
C53 C54 C55 Br1 179.4(5) . . . . ?
C53 C54 C55 C56 0.1(11) . . . . ?
C54 C55 C56 C57 0.5(11) . . . . ?
C55 C56 C57 C52 0.5(11) . . . . ?
C57 C52 C53 C54 2.6(10) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C2S C7S C6S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C2S 0.0 . . . . ?
C7S C2S C3S C4S 0.0 . . . . ?
C1S C2S C3S C4S 179.4(14) . . . . ?
C1S C2S C7S C6S -179.4(14) . . . . ?
O3B C24B C23B C22B 177.2(15) . . . . ?
C35A O3A C24A C25A 0(2) . . . . ?
C35A O3A C24A C23A 176.6(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
