# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_vmm01
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   10.7995(6)
_cell_length_b                   19.0305(11)
_cell_length_c                   15.0135(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.951(3)
_cell_angle_gamma                90
_cell_volume                     3074.06
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru Ru 0.273022(19) 0.214320(10) 0.478764(13)
O1 O 0.46738(16) 0.16181(9) 0.47525(11)
O2 O 0.28290(18) 0.19230(9) 0.62897(12)
O3 O 0.21599(16) 0.11003(9) 0.53774(12)
O4 O 0.23885(19) 0.08806(9) 0.68162(12)
N1 N -0.00124(19) 0.24498(10) 0.44782(13)
N2 N 0.2450(2) 0.12843(11) 0.61789(14)
C1 C 0.1174(2) 0.26490(12) 0.45783(15)
C2 C -0.0925(2) 0.30161(13) 0.41199(17)
C3 C -0.0014(2) 0.35723(13) 0.38205(17)
H3A H 0.0081 0.3527 0.3173
H3B H -0.0319 0.4051 0.3938
C4 C 0.1232(2) 0.34360(12) 0.43670(15)
C5 C -0.0446(2) 0.17677(12) 0.47535(17)
C6 C -0.0606(2) 0.16689(13) 0.56662(17)
C7 C -0.1068(2) 0.10220(13) 0.59223(18)
H7 H -0.1196 0.0943 0.6532
C8 C -0.1345(2) 0.04926(13) 0.53020(18)
H8 H -0.1673 0.0059 0.5488
C9 C -0.1147(2) 0.05940(13) 0.44230(18)
H9 H -0.1333 0.0225 0.4007
C10 C -0.0678(2) 0.12289(13) 0.41233(17)
C11 C -0.0274(3) 0.22298(14) 0.63609(16)
H11A H 0.0498 0.2465 0.6208
H11B H -0.0942 0.2587 0.6319
C12 C -0.0082(3) 0.19829(14) 0.73182(17)
H12A H -0.0872 0.1811 0.7510
H12B H 0.0218 0.2375 0.7701
H12C H 0.0531 0.1602 0.7364
C13 C -0.0439(3) 0.12922(14) 0.31501(17)
H13A H 0.0011 0.1737 0.3064
H13B H -0.1248 0.1319 0.2787
C14 C 0.0312(3) 0.06850(15) 0.28062(19)
H14A H 0.1110 0.0650 0.3166
H14B H 0.0458 0.0770 0.2180
H14C H -0.0152 0.0245 0.2851
C15 C -0.1800(3) 0.27502(15) 0.33556(19)
H15A H -0.1319 0.2585 0.2872
H15B H -0.2353 0.3132 0.3134
H15C H -0.2296 0.2362 0.3564
C16 C -0.1731(3) 0.32804(14) 0.48458(19)
H16A H -0.2184 0.2884 0.5080
H16B H -0.2324 0.3630 0.4588
H16C H -0.1197 0.3496 0.5333
C17 C 0.2429(2) 0.35164(12) 0.38980(16)
H17 H 0.2340 0.3254 0.3319
C18 C 0.3412(2) 0.31494(12) 0.45407(16)
H18 H 0.4210 0.3110 0.4253
C19 C 0.3625(2) 0.35805(12) 0.54184(17)
H19 H 0.4309 0.3365 0.5819
C20 C 0.3958(3) 0.43437(13) 0.51992(18)
H20A H 0.4106 0.4615 0.5761
H20B H 0.4731 0.4350 0.4891
C21 C 0.2905(3) 0.46855(13) 0.46018(18)
H21 H 0.3113 0.5188 0.4489
C22 C 0.2749(3) 0.42859(12) 0.37159(17)
H22A H 0.3528 0.4310 0.3415
H22B H 0.2076 0.4502 0.3317
C23 C 0.2412(3) 0.35970(12) 0.58938(16)
H23A H 0.2205 0.3117 0.6089
H23B H 0.2522 0.3902 0.6429
C24 C 0.1373(2) 0.38785(12) 0.52524(16)
H24 H 0.0575 0.3862 0.5544
C25 C 0.1678(3) 0.46435(13) 0.50391(18)
H25A H 0.1000 0.4844 0.4630
H25B H 0.1742 0.4923 0.5597
C26 C 0.2685(2) 0.18843(13) 0.35962(16)
H26 H 0.2030 0.2036 0.3176
C27 C 0.3687(2) 0.14402(12) 0.33234(16)
C28 C 0.3662(3) 0.11394(13) 0.24736(17)
H28 H 0.2973 0.1225 0.2050
C29 C 0.4631(3) 0.07171(13) 0.22407(18)
H29 H 0.4604 0.0518 0.1659
C30 C 0.5624(3) 0.05871(14) 0.28457(19)
H30 H 0.6282 0.0297 0.2678
C31 C 0.5690(3) 0.08709(13) 0.37004(18)
H31 H 0.6380 0.0776 0.4119
C32 C 0.4715(2) 0.13010(12) 0.39300(16)
C33 C 0.5721(2) 0.15216(13) 0.54315(17)
H33 H 0.6508 0.1494 0.5127
C34 C 0.5559(3) 0.08406(13) 0.59345(18)
H34A H 0.4783 0.0859 0.6228
H34B H 0.6261 0.0777 0.6386
H34C H 0.5526 0.0446 0.5514
C35 C 0.5781(3) 0.21530(14) 0.60333(18)
H35A H 0.5861 0.2579 0.5676
H35B H 0.6502 0.2112 0.6474
H35C H 0.5020 0.2180 0.6343

#END
_database_code_depnum_ccdc_archive 'CCDC 1005070'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a14093
_audit_creation_date             2014-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)),
 SHELXL-2014,
 and manual edit
;
_database_code_depnum_ccdc_archive 'CCDC 1005067'
_shelxl_version_number           2014-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H51 N3 O4 Ru'
_chemical_formula_sum            'C37 H51 N3 O4 Ru'
_chemical_formula_weight         702.87
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0174(7)
_cell_length_b                   10.8674(5)
_cell_length_c                   20.3090(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.291(3)
_cell_angle_gamma                90
_cell_volume                     3425.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.74
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0670 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9294.
The λ/2 correction factor is 0.0015.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0390
0.00 2.00 -1.00 0.0790
0.00 0.00 -1.00 0.1240
0.00 1.00 1.00 0.0950
-1.00 2.00 2.00 0.0870
-2.00 1.00 1.00 0.0630
-2.00 -1.00 1.00 0.0570
2.00 1.00 -1.00 0.0750
1.00 0.00 -1.00 0.0550
-1.00 0.00 1.00 0.0580
-1.00 -1.00 1.00 0.0250
1.00 1.00 -1.00 0.0600
0.00 -1.00 1.00 0.0480
1.00 0.00 2.00 0.1210
2.00 -1.00 2.00 0.1080
-2.00 1.00 -2.00 0.1230
2.00 2.00 1.00 0.0920
2.00 0.00 -1.00 0.0610
2.00 -1.00 -2.00 0.0380
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            238162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         44.145
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_source_target            Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17928
_reflns_number_total             26425
_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_data_collection       'APEX2 2014.1-1 (Bruker-AXS, 2007)'
_computing_cell_refinement       'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'XT-2014/1 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/2 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         2.378
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         26425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          
;
  The ether isopropyl group is disordered 79:21; one methyl was not split.
  The H atoms on the minor methyl component were fixed;
 all others were fully refined.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C35A)=Sof(H35A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C35)=Sof(H35)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=FVAR(1)
3.a Idealised Me refined as rotating group:
 C36(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.79817(2) -0.64365(2) -0.59629(2) 0.01234(2) Uani 1 1 d . . . . .
O1 O -0.81707(6) -0.54317(8) -0.69621(4) 0.02149(16) Uani 1 1 d . . . . .
O2 O -0.70035(5) -0.77870(8) -0.62444(4) 0.01808(14) Uani 1 1 d . . . . .
O3 O -0.65717(5) -0.60510(8) -0.57705(4) 0.01872(15) Uani 1 1 d . . . . .
O4 O -0.56302(5) -0.73317(9) -0.60033(5) 0.02429(18) Uani 1 1 d . . . . .
N1 N -0.87787(6) -0.77934(9) -0.50869(4) 0.01574(15) Uani 1 1 d . . . . .
N2 N -0.75525(5) -0.71562(8) -0.44503(4) 0.01378(14) Uani 1 1 d . . . . .
N3 N -0.63722(6) -0.70620(9) -0.60039(5) 0.01698(16) Uani 1 1 d . . . . .
C1 C -0.80487(6) -0.71828(9) -0.50971(5) 0.01289(16) Uani 1 1 d . . . . .
C2 C -0.87765(7) -0.83002(10) -0.44234(5) 0.01591(18) Uani 1 1 d . . . . .
H2A H -0.8624(9) -0.9192(14) -0.4408(8) 0.019(4) Uiso 1 1 d . . . . .
H2B H -0.9321(10) -0.8169(14) -0.4307(8) 0.021(4) Uiso 1 1 d . . . . .
C3 C -0.80679(7) -0.75299(10) -0.39537(5) 0.01495(17) Uani 1 1 d . . . . .
C4 C -0.84669(8) -0.63830(11) -0.37210(6) 0.0210(2) Uani 1 1 d . . . . .
H4A H -0.8031(11) -0.5833(15) -0.3451(8) 0.026(4) Uiso 1 1 d . . . . .
H4B H -0.8820(11) -0.6600(14) -0.3426(9) 0.027(4) Uiso 1 1 d . . . . .
H4C H -0.8802(10) -0.5940(15) -0.4135(8) 0.025(4) Uiso 1 1 d . . . . .
C5 C -0.75558(8) -0.82299(12) -0.33373(6) 0.0221(2) Uani 1 1 d . . . . .
H5A H -0.7392(11) -0.9037(16) -0.3465(9) 0.030(4) Uiso 1 1 d . . . . .
H5B H -0.7929(10) -0.8394(13) -0.3007(8) 0.021(4) Uiso 1 1 d . . . . .
H5C H -0.7031(11) -0.7792(16) -0.3112(9) 0.031(4) Uiso 1 1 d . . . . .
C6 C -0.94775(6) -0.78327(9) -0.57047(5) 0.01335(16) Uani 1 1 d . . . . .
C7 C -0.90424(7) -0.75491(10) -0.62802(5) 0.01461(17) Uani 1 1 d . . . . .
H7 H -0.8648(11) -0.8248(15) -0.6330(8) 0.024(4) Uiso 1 1 d . . . . .
C8 C -0.97430(7) -0.74264(11) -0.69468(5) 0.0188(2) Uani 1 1 d . . . . .
H8 H -0.9448(10) -0.7197(14) -0.7305(8) 0.023(4) Uiso 1 1 d . . . . .
C9 C -1.04238(8) -0.64709(11) -0.68922(6) 0.0210(2) Uani 1 1 d . . . . .
H9A H -1.0828(11) -0.6405(14) -0.7306(9) 0.027(4) Uiso 1 1 d . . . . .
H9B H -1.0194(10) -0.5643(15) -0.6809(8) 0.025(4) Uiso 1 1 d . . . . .
C10 C -1.08631(7) -0.68401(10) -0.63304(6) 0.01822(19) Uani 1 1 d . . . . .
H10 H -1.1308(11) -0.6237(15) -0.6327(9) 0.028(4) Uiso 1 1 d . . . . .
C11 C -1.12795(7) -0.81153(11) -0.64723(6) 0.01773(19) Uani 1 1 d . . . . .
H11A H -1.1544(10) -0.8356(14) -0.6108(8) 0.020(4) Uiso 1 1 d . . . . .
H11B H -1.1724(9) -0.8120(13) -0.6884(8) 0.017(3) Uiso 1 1 d . . . . .
C12 C -1.05902(7) -0.90633(10) -0.65192(5) 0.01614(18) Uani 1 1 d . . . . .
H12 H -1.0840(9) -0.9858(13) -0.6625(7) 0.014(3) Uiso 1 1 d . . . . .
C13 C -0.99072(7) -0.91060(10) -0.58329(6) 0.01672(18) Uani 1 1 d . . . . .
H13A H -1.0171(9) -0.9321(12) -0.5461(7) 0.012(3) Uiso 1 1 d . . . . .
H13B H -0.9487(10) -0.9777(14) -0.5857(8) 0.023(4) Uiso 1 1 d . . . . .
C14 C -1.01688(7) -0.68799(11) -0.56601(6) 0.01659(18) Uani 1 1 d . . . . .
H14A H -1.0441(9) -0.7094(13) -0.5288(7) 0.015(3) Uiso 1 1 d . . . . .
H14B H -0.9912(10) -0.6091(14) -0.5553(8) 0.019(4) Uiso 1 1 d . . . . .
C15 C -1.01829(8) -0.86937(11) -0.70979(6) 0.0200(2) Uani 1 1 d . . . . .
H15A H -1.0600(12) -0.8625(15) -0.7529(10) 0.031(5) Uiso 1 1 d . . . . .
H15B H -0.9752(9) -0.9280(13) -0.7155(7) 0.013(3) Uiso 1 1 d . . . . .
C16 C -0.66375(6) -0.69525(10) -0.42968(5) 0.01441(17) Uani 1 1 d . . . . .
C17 C -0.60973(7) -0.79766(10) -0.43036(6) 0.01849(19) Uani 1 1 d . . . . .
C18 C -0.52162(8) -0.77581(12) -0.42146(7) 0.0241(2) Uani 1 1 d . . . . .
H18 H -0.4850(11) -0.8392(14) -0.4225(9) 0.026(4) Uiso 1 1 d . . . . .
C19 C -0.48803(8) -0.65833(13) -0.41170(7) 0.0259(3) Uani 1 1 d . . . . .
H19 H -0.4295(12) -0.6432(14) -0.4083(9) 0.029(4) Uiso 1 1 d . . . . .
C20 C -0.54128(7) -0.55932(12) -0.40954(6) 0.0214(2) Uani 1 1 d . . . . .
H20 H -0.5172(10) -0.4792(14) -0.4039(8) 0.023(4) Uiso 1 1 d . . . . .
C21 C -0.62996(7) -0.57537(10) -0.41828(5) 0.01593(17) Uani 1 1 d . . . . .
C22 C -0.64197(8) -0.93008(11) -0.44019(6) 0.0212(2) Uani 1 1 d . . . . .
H22 H -0.7018(10) -0.9319(13) -0.4397(7) 0.015(3) Uiso 1 1 d . . . . .
C23 C -0.63541(11) -0.98373(13) -0.50830(7) 0.0293(3) Uani 1 1 d . . . . .
H23A H -0.6727(12) -0.9424(17) -0.5473(10) 0.039(5) Uiso 1 1 d . . . . .
H23B H -0.6497(11) -1.0768(17) -0.5097(9) 0.035(5) Uiso 1 1 d . . . . .
H23C H -0.5765(12) -0.9735(16) -0.5141(9) 0.037(5) Uiso 1 1 d . . . . .
C24 C -0.59346(11) -1.01348(13) -0.38232(8) 0.0311(3) Uani 1 1 d . . . . .
H24A H -0.5355(12) -1.0222(16) -0.3845(9) 0.037(5) Uiso 1 1 d . . . . .
H24B H -0.6200(11) -1.0920(17) -0.3846(9) 0.032(4) Uiso 1 1 d . . . . .
H24C H -0.5924(11) -0.9823(16) -0.3365(10) 0.036(5) Uiso 1 1 d . . . . .
C25 C -0.68513(7) -0.46237(10) -0.41675(6) 0.01745(18) Uani 1 1 d . . . . .
H25 H -0.7449(9) -0.4848(13) -0.4276(7) 0.015(3) Uiso 1 1 d . . . . .
C26 C -0.67349(9) -0.36493(12) -0.46837(7) 0.0251(2) Uani 1 1 d . . . . .
H26A H -0.6154(12) -0.3291(15) -0.4577(9) 0.030(4) Uiso 1 1 d . . . . .
H26B H -0.7155(12) -0.2995(17) -0.4671(9) 0.035(5) Uiso 1 1 d . . . . .
H26C H -0.6839(12) -0.3970(17) -0.5135(10) 0.038(5) Uiso 1 1 d . . . . .
C27 C -0.66544(9) -0.40658(12) -0.34526(7) 0.0240(2) Uani 1 1 d . . . . .
H27A H -0.6733(10) -0.4645(15) -0.3105(8) 0.025(4) Uiso 1 1 d . . . . .
H27B H -0.7014(11) -0.3356(15) -0.3429(9) 0.025(4) Uiso 1 1 d . . . . .
H27C H -0.6083(12) -0.3796(15) -0.3323(9) 0.028(4) Uiso 1 1 d . . . . .
C28 C -0.84981(7) -0.50082(10) -0.57644(5) 0.01425(16) Uani 1 1 d . . . . .
H28 H -0.8617(9) -0.4742(13) -0.5326(8) 0.017(4) Uiso 1 1 d . . . . .
C29 C -0.87536(7) -0.40876(10) -0.62991(5) 0.01602(17) Uani 1 1 d . . . . .
C30 C -0.91802(8) -0.29998(11) -0.62169(7) 0.0219(2) Uani 1 1 d . . . . .
H30 H -0.9273(11) -0.2812(16) -0.5788(9) 0.033(4) Uiso 1 1 d . . . . .
C31 C -0.94701(9) -0.22020(13) -0.67599(8) 0.0292(3) Uani 1 1 d . . . . .
H31 H -0.9733(13) -0.1533(16) -0.6705(10) 0.039(5) Uiso 1 1 d . . . . .
C32 C -0.93231(9) -0.24793(14) -0.73840(7) 0.0305(3) Uani 1 1 d . . . . .
H32 H -0.9526(12) -0.1937(18) -0.7772(10) 0.043(5) Uiso 1 1 d . . . . .
C33 C -0.88806(9) -0.35405(14) -0.74818(6) 0.0268(3) Uani 1 1 d . . . . .
H33 H -0.8777(13) -0.3691(16) -0.7908(10) 0.039(5) Uiso 1 1 d . . . . .
C34 C -0.85972(7) -0.43299(11) -0.69390(6) 0.01877(19) Uani 1 1 d . . . . .
C35 C -0.76201(11) -0.57085(16) -0.74328(8) 0.0189(3) Uani 0.791(4) 1 d . . P A
1
H35 H -0.7308(12) -0.6420(16) -0.7234(10) 0.013(4) Uiso 0.791(4) 1 d . . P A 1
C35A C -0.7931(4) -0.5366(6) -0.7652(3) 0.0204(13) Uani 0.209(4) 1 d . . P A 2
H35A H -0.830(5) -0.493(8) -0.809(5) 0.03(2) Uiso 0.209(4) 1 d . . P A 2
C36 C -0.69928(9) -0.47007(15) -0.74392(8) 0.0302(3) Uani 1 1 d . . . . .
H36D H -0.6595 -0.5209 -0.7104 0.045 Uiso 0.209(4) 1 calc GR . P A 2
H36E H -0.7051 -0.3891 -0.7243 0.045 Uiso 0.209(4) 1 calc GR . P A 2
H36F H -0.6767 -0.4601 -0.7843 0.045 Uiso 0.209(4) 1 calc GR . P A 2
H36A H -0.6686(16) -0.460(3) -0.7003(14) 0.047(7) Uiso 0.791(4) 1 d . . P A 1
H36B H -0.7282(16) -0.387(2) -0.7641(14) 0.044(7) Uiso 0.791(4) 1 d . . P A 1
H36C H -0.6590(15) -0.503(2) -0.7721(13) 0.042(7) Uiso 0.791(4) 1 d . . P A 1
C37 C -0.81609(14) -0.60498(19) -0.81312(8) 0.0287(4) Uani 0.791(4) 1 d . . P A
1
H37A H -0.8587(17) -0.659(2) -0.8100(13) 0.041(7) Uiso 0.791(4) 1 d . . P A 1
H37B H -0.7822(17) -0.647(2) -0.8368(13) 0.037(7) Uiso 0.791(4) 1 d . . P A 1
H37C H -0.8403(15) -0.538(2) -0.8430(13) 0.034(6) Uiso 0.791(4) 1 d . . P A 1
C37A C -0.7917(5) -0.6695(6) -0.7828(3) 0.0270(16) Uani 0.209(4) 1 d . . P A 2
H37D H -0.7563 -0.7146 -0.7440 0.041 Uiso 0.209(4) 1 calc GR . P A 2
H37E H -0.7673 -0.6792 -0.8222 0.041 Uiso 0.209(4) 1 calc GR . P A 2
H37F H -0.8505 -0.7020 -0.7936 0.041 Uiso 0.209(4) 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 O1 2.2581(9) . ?
Ru1 O2 2.3191(8) . ?
Ru1 O3 2.2346(8) . ?
Ru1 C1 1.9631(10) . ?
Ru1 C7 2.0549(10) . ?
Ru1 C28 1.8495(11) . ?
O1 C34 1.3850(15) . ?
O1 C35 1.4826(16) . ?
O1 C35A 1.544(5) . ?
O2 N3 1.2800(12) . ?
O3 N3 1.2683(12) . ?
O4 N3 1.2238(12) . ?
N1 C1 1.3490(13) . ?
N1 C2 1.4548(14) . ?
N1 C6 1.4614(13) . ?
N2 C1 1.3575(13) . ?
N2 C3 1.5082(14) . ?
N2 C16 1.4381(13) . ?
C2 H2A 0.999(15) . ?
C2 H2B 0.968(16) . ?
C2 C3 1.5376(14) . ?
C3 C4 1.5279(16) . ?
C3 C5 1.5204(15) . ?
C4 H4A 0.978(17) . ?
C4 H4B 0.949(18) . ?
C4 H4C 1.001(17) . ?
C5 H5A 0.969(18) . ?
C5 H5B 1.018(17) . ?
C5 H5C 0.976(17) . ?
C6 C7 1.5325(14) . ?
C6 C13 1.5388(15) . ?
C6 C14 1.5350(15) . ?
C7 H7 1.009(16) . ?
C7 C8 1.5362(15) . ?
C8 H8 0.993(16) . ?
C8 C9 1.5295(18) . ?
C8 C15 1.5429(16) . ?
C9 H9A 0.928(18) . ?
C9 H9B 0.971(16) . ?
C9 C10 1.5342(17) . ?
C10 H10 0.970(17) . ?
C10 C11 1.5341(16) . ?
C10 C14 1.5312(15) . ?
C11 H11A 0.976(16) . ?
C11 H11B 0.954(15) . ?
C11 C12 1.5301(16) . ?
C12 H12 0.953(14) . ?
C12 C13 1.5457(15) . ?
C12 C15 1.5319(16) . ?
C13 H13A 0.980(14) . ?
C13 H13B 1.001(16) . ?
C14 H14A 0.989(14) . ?
C14 H14B 0.953(16) . ?
C15 H15A 0.964(19) . ?
C15 H15B 0.967(14) . ?
C16 C17 1.4119(15) . ?
C16 C21 1.4078(15) . ?
C17 C18 1.3981(16) . ?
C17 C22 1.5254(17) . ?
C18 H18 0.908(17) . ?
C18 C19 1.3806(18) . ?
C19 H19 0.937(18) . ?
C19 C20 1.3805(18) . ?
C20 H20 0.948(16) . ?
C20 C21 1.3983(15) . ?
C21 C25 1.5176(15) . ?
C22 H22 0.961(15) . ?
C22 C23 1.5285(18) . ?
C22 C24 1.5347(18) . ?
C23 H23A 0.976(19) . ?
C23 H23B 1.035(18) . ?
C23 H23C 0.985(18) . ?
C24 H24A 0.946(19) . ?
C24 H24B 0.949(19) . ?
C24 H24C 0.987(19) . ?
C25 H25 0.960(14) . ?
C25 C26 1.5335(17) . ?
C25 C27 1.5326(17) . ?
C26 H26A 0.982(18) . ?
C26 H26B 0.983(18) . ?
C26 H26C 0.957(19) . ?
C27 H27A 0.977(17) . ?
C27 H27B 0.971(16) . ?
C27 H27C 0.935(18) . ?
C28 H28 0.999(15) . ?
C28 C29 1.4588(15) . ?
C29 C30 1.3959(17) . ?
C29 C34 1.4078(15) . ?
C30 H30 0.941(18) . ?
C30 C31 1.3895(18) . ?
C31 H31 0.861(19) . ?
C31 C32 1.378(2) . ?
C32 H32 0.97(2) . ?
C32 C33 1.393(2) . ?
C33 H33 0.93(2) . ?
C33 C34 1.3821(17) . ?
C35 H35 0.954(18) . ?
C35 C36 1.489(2) . ?
C35 C37 1.514(2) . ?
C35A H35A 1.05(9) . ?
C35A C36 1.627(6) . ?
C35A C37A 1.488(9) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C36 H36A 0.91(3) . ?
C36 H36B 1.05(3) . ?
C36 H36C 1.03(2) . ?
C37 H37A 0.92(3) . ?
C37 H37B 0.93(3) . ?
C37 H37C 0.96(2) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
O1 Ru1 O2 91.91(3) . . ?
O3 Ru1 O1 88.39(3) . . ?
O3 Ru1 O2 56.39(3) . . ?
C1 Ru1 O1 168.48(4) . . ?
C1 Ru1 O2 98.57(4) . . ?
C1 Ru1 O3 101.38(4) . . ?
C1 Ru1 C7 79.29(4) . . ?
C7 Ru1 O1 94.91(4) . . ?
C7 Ru1 O2 96.14(4) . . ?
C7 Ru1 O3 152.47(4) . . ?
C28 Ru1 O1 79.75(4) . . ?
C28 Ru1 O2 161.91(4) . . ?
C28 Ru1 O3 106.95(4) . . ?
C28 Ru1 C1 91.45(4) . . ?
C28 Ru1 C7 100.52(4) . . ?
C34 O1 Ru1 110.21(6) . . ?
C34 O1 C35 125.04(10) . . ?
C34 O1 C35A 103.1(3) . . ?
C35 O1 Ru1 120.81(9) . . ?
C35A O1 Ru1 146.1(3) . . ?
N3 O2 Ru1 91.98(6) . . ?
N3 O3 Ru1 96.28(6) . . ?
C1 N1 C2 113.36(8) . . ?
C1 N1 C6 118.96(8) . . ?
C2 N1 C6 127.62(8) . . ?
C1 N2 C3 110.79(8) . . ?
C1 N2 C16 122.34(9) . . ?
C16 N2 C3 126.39(8) . . ?
O3 N3 O2 115.31(9) . . ?
O4 N3 O2 121.91(10) . . ?
O4 N3 O3 122.78(9) . . ?
N1 C1 Ru1 117.14(7) . . ?
N1 C1 N2 107.35(9) . . ?
N2 C1 Ru1 135.20(8) . . ?
N1 C2 H2A 110.0(9) . . ?
N1 C2 H2B 111.9(9) . . ?
N1 C2 C3 101.61(8) . . ?
H2A C2 H2B 111.4(12) . . ?
C3 C2 H2A 111.8(9) . . ?
C3 C2 H2B 109.8(9) . . ?
N2 C3 C2 100.01(8) . . ?
N2 C3 C4 109.08(9) . . ?
N2 C3 C5 114.34(9) . . ?
C4 C3 C2 109.57(9) . . ?
C5 C3 C2 113.83(9) . . ?
C5 C3 C4 109.59(10) . . ?
C3 C4 H4A 112.1(10) . . ?
C3 C4 H4B 110.6(10) . . ?
C3 C4 H4C 108.2(9) . . ?
H4A C4 H4B 104.7(14) . . ?
H4A C4 H4C 109.7(13) . . ?
H4B C4 H4C 111.6(14) . . ?
C3 C5 H5A 111.1(10) . . ?
C3 C5 H5B 110.2(9) . . ?
C3 C5 H5C 111.6(10) . . ?
H5A C5 H5B 105.0(13) . . ?
H5A C5 H5C 107.9(14) . . ?
H5B C5 H5C 110.8(13) . . ?
N1 C6 C7 104.65(8) . . ?
N1 C6 C13 112.79(8) . . ?
N1 C6 C14 109.89(9) . . ?
C7 C6 C13 108.69(9) . . ?
C7 C6 C14 112.33(9) . . ?
C14 C6 C13 108.51(9) . . ?
Ru1 C7 H7 89.1(9) . . ?
C6 C7 Ru1 112.06(7) . . ?
C6 C7 H7 109.9(9) . . ?
C6 C7 C8 108.58(8) . . ?
C8 C7 Ru1 126.36(7) . . ?
C8 C7 H7 108.4(9) . . ?
C7 C8 H8 107.0(9) . . ?
C7 C8 C15 107.23(9) . . ?
C9 C8 C7 111.96(9) . . ?
C9 C8 H8 111.1(9) . . ?
C9 C8 C15 108.77(9) . . ?
C15 C8 H8 110.8(9) . . ?
C8 C9 H9A 109.7(10) . . ?
C8 C9 H9B 113.3(9) . . ?
C8 C9 C10 110.02(9) . . ?
H9A C9 H9B 103.6(13) . . ?
C10 C9 H9A 110.4(11) . . ?
C10 C9 H9B 109.7(9) . . ?
C9 C10 H10 107.6(10) . . ?
C11 C10 C9 110.76(10) . . ?
C11 C10 H10 109.0(10) . . ?
C14 C10 C9 107.63(9) . . ?
C14 C10 H10 112.7(10) . . ?
C14 C10 C11 109.16(9) . . ?
C10 C11 H11A 110.5(9) . . ?
C10 C11 H11B 111.4(9) . . ?
H11A C11 H11B 107.1(13) . . ?
C12 C11 C10 109.45(9) . . ?
C12 C11 H11A 108.8(9) . . ?
C12 C11 H11B 109.6(9) . . ?
C11 C12 H12 110.8(9) . . ?
C11 C12 C13 108.97(9) . . ?
C11 C12 C15 108.77(9) . . ?
C13 C12 H12 109.8(9) . . ?
C15 C12 H12 107.4(9) . . ?
C15 C12 C13 111.04(9) . . ?
C6 C13 C12 108.24(8) . . ?
C6 C13 H13A 110.1(8) . . ?
C6 C13 H13B 112.7(9) . . ?
C12 C13 H13A 111.0(8) . . ?
C12 C13 H13B 108.2(9) . . ?
H13A C13 H13B 106.6(12) . . ?
C6 C14 H14A 110.3(8) . . ?
C6 C14 H14B 110.1(9) . . ?
C10 C14 C6 110.04(9) . . ?
C10 C14 H14A 109.0(8) . . ?
C10 C14 H14B 110.8(9) . . ?
H14A C14 H14B 106.5(12) . . ?
C8 C15 H15A 107.0(10) . . ?
C8 C15 H15B 107.9(8) . . ?
C12 C15 C8 109.96(9) . . ?
C12 C15 H15A 112.7(11) . . ?
C12 C15 H15B 111.8(8) . . ?
H15A C15 H15B 107.3(13) . . ?
C17 C16 N2 118.08(9) . . ?
C21 C16 N2 120.52(9) . . ?
C21 C16 C17 121.29(9) . . ?
C16 C17 C22 123.81(10) . . ?
C18 C17 C16 117.80(10) . . ?
C18 C17 C22 118.39(10) . . ?
C17 C18 H18 120.4(11) . . ?
C19 C18 C17 121.39(11) . . ?
C19 C18 H18 118.2(11) . . ?
C18 C19 H19 121.3(10) . . ?
C20 C19 C18 120.22(11) . . ?
C20 C19 H19 118.4(10) . . ?
C19 C20 H20 118.9(9) . . ?
C19 C20 C21 121.00(11) . . ?
C21 C20 H20 120.0(9) . . ?
C16 C21 C25 123.37(9) . . ?
C20 C21 C16 118.26(10) . . ?
C20 C21 C25 118.35(10) . . ?
C17 C22 H22 108.9(9) . . ?
C17 C22 C23 112.43(11) . . ?
C17 C22 C24 111.46(10) . . ?
C23 C22 H22 107.0(9) . . ?
C23 C22 C24 109.44(11) . . ?
C24 C22 H22 107.4(9) . . ?
C22 C23 H23A 113.2(11) . . ?
C22 C23 H23B 109.5(10) . . ?
C22 C23 H23C 110.2(11) . . ?
H23A C23 H23B 109.9(15) . . ?
H23A C23 H23C 105.3(15) . . ?
H23B C23 H23C 108.6(14) . . ?
C22 C24 H24A 109.9(11) . . ?
C22 C24 H24B 111.0(11) . . ?
C22 C24 H24C 114.0(10) . . ?
H24A C24 H24B 109.9(15) . . ?
H24A C24 H24C 107.0(15) . . ?
H24B C24 H24C 104.9(15) . . ?
C21 C25 H25 110.0(9) . . ?
C21 C25 C26 112.03(10) . . ?
C21 C25 C27 110.78(9) . . ?
C26 C25 H25 107.5(9) . . ?
C27 C25 H25 106.2(9) . . ?
C27 C25 C26 110.07(10) . . ?
C25 C26 H26A 113.0(10) . . ?
C25 C26 H26B 106.4(11) . . ?
C25 C26 H26C 112.4(11) . . ?
H26A C26 H26B 109.0(14) . . ?
H26A C26 H26C 106.8(15) . . ?
H26B C26 H26C 109.2(15) . . ?
C25 C27 H27A 113.4(10) . . ?
C25 C27 H27B 112.0(10) . . ?
C25 C27 H27C 110.4(11) . . ?
H27A C27 H27B 107.0(14) . . ?
H27A C27 H27C 106.8(14) . . ?
H27B C27 H27C 106.8(14) . . ?
Ru1 C28 H28 129.2(8) . . ?
C29 C28 Ru1 118.15(8) . . ?
C29 C28 H28 112.6(8) . . ?
C30 C29 C28 123.19(10) . . ?
C30 C29 C34 118.21(10) . . ?
C34 C29 C28 118.54(10) . . ?
C29 C30 H30 119.2(11) . . ?
C31 C30 C29 120.74(12) . . ?
C31 C30 H30 120.0(11) . . ?
C30 C31 H31 120.2(14) . . ?
C32 C31 C30 119.59(13) . . ?
C32 C31 H31 120.2(14) . . ?
C31 C32 H32 120.9(12) . . ?
C31 C32 C33 121.36(12) . . ?
C33 C32 H32 117.8(12) . . ?
C32 C33 H33 119.4(11) . . ?
C34 C33 C32 118.59(12) . . ?
C34 C33 H33 122.0(11) . . ?
O1 C34 C29 113.24(10) . . ?
C33 C34 O1 125.25(11) . . ?
C33 C34 C29 121.46(12) . . ?
O1 C35 H35 103.0(11) . . ?
O1 C35 C36 111.50(12) . . ?
O1 C35 C37 111.09(14) . . ?
C36 C35 H35 108.4(11) . . ?
C36 C35 C37 113.78(14) . . ?
C37 C35 H35 108.4(11) . . ?
O1 C35A H35A 125(5) . . ?
O1 C35A C36 101.5(4) . . ?
C36 C35A H35A 109(5) . . ?
C37A C35A O1 101.2(5) . . ?
C37A C35A H35A 106(5) . . ?
C37A C35A C36 115.3(5) . . ?
C35 C36 H36A 106.4(17) . . ?
C35 C36 H36B 113.7(14) . . ?
C35 C36 H36C 105.3(14) . . ?
C35A C36 H36D 109.5 . . ?
C35A C36 H36E 109.5 . . ?
C35A C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
H36A C36 H36B 111(2) . . ?
H36A C36 H36C 109(2) . . ?
H36B C36 H36C 111(2) . . ?
C35 C37 H37A 110.9(16) . . ?
C35 C37 H37B 109.5(16) . . ?
C35 C37 H37C 117.1(15) . . ?
H37A C37 H37B 105(2) . . ?
H37A C37 H37C 110(2) . . ?
H37B C37 H37C 104(2) . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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 O1 C34 C29 3.60(11) . . . . ?
Ru1 O1 C34 C33 -174.16(10) . . . . ?
Ru1 O1 C35 C36 -107.10(13) . . . . ?
Ru1 O1 C35 C37 124.84(13) . . . . ?
Ru1 O1 C35A C36 -79.5(5) . . . . ?
Ru1 O1 C35A C37A 39.5(7) . . . . ?
Ru1 O2 N3 O3 -1.68(9) . . . . ?
Ru1 O2 N3 O4 178.55(9) . . . . ?
Ru1 O3 N3 O2 1.75(9) . . . . ?
Ru1 O3 N3 O4 -178.48(9) . . . . ?
Ru1 C7 C8 C9 -82.70(11) . . . . ?
Ru1 C7 C8 C15 158.08(8) . . . . ?
Ru1 C28 C29 C30 177.23(9) . . . . ?
Ru1 C28 C29 C34 0.12(13) . . . . ?
O1 Ru1 C28 C29 1.46(8) . . . . ?
O1 C35 C36 C35A -80.7(5) . . . . ?
O1 C35A C36 C35 64.1(4) . . . . ?
O2 Ru1 C28 C29 65.06(16) . . . . ?
O3 Ru1 C28 C29 86.58(8) . . . . ?
N1 C2 C3 N2 -24.24(10) . . . . ?
N1 C2 C3 C4 90.29(10) . . . . ?
N1 C2 C3 C5 -146.62(10) . . . . ?
N1 C6 C7 Ru1 -29.55(10) . . . . ?
N1 C6 C7 C8 -173.75(9) . . . . ?
N1 C6 C13 C12 -176.28(9) . . . . ?
N1 C6 C14 C10 175.13(9) . . . . ?
N2 C16 C17 C18 174.37(10) . . . . ?
N2 C16 C17 C22 -5.66(16) . . . . ?
N2 C16 C21 C20 -174.41(10) . . . . ?
N2 C16 C21 C25 4.00(16) . . . . ?
C1 Ru1 C28 C29 -171.06(8) . . . . ?
C1 N1 C2 C3 19.48(12) . . . . ?
C1 N1 C6 C7 20.65(12) . . . . ?
C1 N1 C6 C13 138.63(10) . . . . ?
C1 N1 C6 C14 -100.15(11) . . . . ?
C1 N2 C3 C2 24.19(10) . . . . ?
C1 N2 C3 C4 -90.71(10) . . . . ?
C1 N2 C3 C5 146.20(10) . . . . ?
C1 N2 C16 C17 -85.06(13) . . . . ?
C1 N2 C16 C21 91.32(13) . . . . ?
C2 N1 C1 Ru1 -179.18(7) . . . . ?
C2 N1 C1 N2 -4.60(12) . . . . ?
C2 N1 C6 C7 -162.40(10) . . . . ?
C2 N1 C6 C13 -44.42(15) . . . . ?
C2 N1 C6 C14 76.79(13) . . . . ?
C3 N2 C1 Ru1 159.80(8) . . . . ?
C3 N2 C1 N1 -13.35(11) . . . . ?
C3 N2 C16 C17 86.20(13) . . . . ?
C3 N2 C16 C21 -97.42(13) . . . . ?
C6 N1 C1 Ru1 -1.81(13) . . . . ?
C6 N1 C1 N2 172.77(9) . . . . ?
C6 N1 C2 C3 -157.61(10) . . . . ?
C6 C7 C8 C9 54.98(12) . . . . ?
C6 C7 C8 C15 -64.24(11) . . . . ?
C7 Ru1 C28 C29 -91.69(8) . . . . ?
C7 C6 C13 C12 -60.71(11) . . . . ?
C7 C6 C14 C10 59.07(11) . . . . ?
C7 C8 C9 C10 -59.93(12) . . . . ?
C7 C8 C15 C12 60.42(12) . . . . ?
C8 C9 C10 C11 -58.16(11) . . . . ?
C8 C9 C10 C14 61.11(12) . . . . ?
C9 C8 C15 C12 -60.83(12) . . . . ?
C9 C10 C11 C12 58.66(12) . . . . ?
C9 C10 C14 C6 -60.48(12) . . . . ?
C10 C11 C12 C13 61.27(11) . . . . ?
C10 C11 C12 C15 -59.91(11) . . . . ?
C11 C10 C14 C6 59.80(12) . . . . ?
C11 C12 C13 C6 -62.25(11) . . . . ?
C11 C12 C15 C8 61.68(12) . . . . ?
C13 C6 C7 Ru1 -150.28(7) . . . . ?
C13 C6 C7 C8 65.52(11) . . . . ?
C13 C6 C14 C10 -61.13(11) . . . . ?
C13 C12 C15 C8 -58.22(12) . . . . ?
C14 C6 C7 Ru1 89.63(9) . . . . ?
C14 C6 C7 C8 -54.57(11) . . . . ?
C14 C6 C13 C12 61.72(11) . . . . ?
C14 C10 C11 C12 -59.67(12) . . . . ?
C15 C8 C9 C10 58.39(11) . . . . ?
C15 C12 C13 C6 57.53(12) . . . . ?
C16 N2 C1 Ru1 -27.72(15) . . . . ?
C16 N2 C1 N1 159.13(9) . . . . ?
C16 N2 C3 C2 -147.92(10) . . . . ?
C16 N2 C3 C4 97.18(12) . . . . ?
C16 N2 C3 C5 -25.91(14) . . . . ?
C16 C17 C18 C19 0.56(19) . . . . ?
C16 C17 C22 C23 111.09(13) . . . . ?
C16 C17 C22 C24 -125.60(13) . . . . ?
C16 C21 C25 C26 -123.46(12) . . . . ?
C16 C21 C25 C27 113.20(12) . . . . ?
C17 C16 C21 C20 1.86(16) . . . . ?
C17 C16 C21 C25 -179.74(10) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 C23 -68.93(15) . . . . ?
C18 C17 C22 C24 54.38(16) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C19 C20 C21 C16 -0.29(18) . . . . ?
C19 C20 C21 C25 -178.78(11) . . . . ?
C20 C21 C25 C26 54.94(14) . . . . ?
C20 C21 C25 C27 -68.39(14) . . . . ?
C21 C16 C17 C18 -1.98(17) . . . . ?
C21 C16 C17 C22 177.99(10) . . . . ?
C22 C17 C18 C19 -179.41(12) . . . . ?
C28 C29 C30 C31 -174.77(12) . . . . ?
C28 C29 C34 O1 -2.76(14) . . . . ?
C28 C29 C34 C33 175.09(11) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C30 C29 C34 O1 179.98(10) . . . . ?
C30 C29 C34 C33 -2.17(17) . . . . ?
C30 C31 C32 C33 -0.7(2) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C32 C33 C34 O1 178.19(11) . . . . ?
C32 C33 C34 C29 0.60(18) . . . . ?
C34 O1 C35 C36 48.32(18) . . . . ?
C34 O1 C35 C37 -79.74(17) . . . . ?
C34 O1 C35A C36 89.5(3) . . . . ?
C34 O1 C35A C37A -151.5(4) . . . . ?
C34 C29 C30 C31 2.35(18) . . . . ?
C35 O1 C34 C29 -154.02(12) . . . . ?
C35 O1 C34 C33 28.22(18) . . . . ?
C35 O1 C35A C36 -60.0(5) . . . . ?
C35 O1 C35A C37A 59.0(6) . . . . ?
C35A O1 C34 C29 -169.9(3) . . . . ?
C35A O1 C34 C33 12.3(3) . . . . ?
C35A O1 C35 C36 85.4(6) . . . . ?
C35A O1 C35 C37 -42.6(6) . . . . ?
C37 C35 C36 C35A 45.9(5) . . . . ?
C37A C35A C36 C35 -44.3(5) . . . . ?

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a14032
_audit_creation_date             2014-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736),
 SHELXL-2014,
 and manual edit
;
_database_code_depnum_ccdc_archive 'CCDC 1005068'
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H49 N3 O4 Ru'
_chemical_formula_sum            'C37 H49 N3 O4 Ru'
_chemical_formula_weight         700.86
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.8243(8)
_cell_length_b                   11.4812(10)
_cell_length_c                   15.4419(13)
_cell_angle_alpha                74.516(3)
_cell_angle_beta                 85.839(3)
_cell_angle_gamma                64.889(3)
_cell_volume                     1672.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dichroic colorless/blue'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rhomboidal plate'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -2.00 0.0270
1.00 -1.00 2.00 0.0190
-1.00 -1.00 2.00 0.0080
1.00 1.00 -2.00 0.0120
-1.00 2.00 -1.00 0.0190
1.00 -2.00 1.00 0.0180
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1739
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17576
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_min         1.370
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_source_target            Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3640
_reflns_number_total             6036
_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_data_collection       'APEX2 2013.10-0 (Bruker-AXS, 2007)'
_computing_cell_refinement       'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'XT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/1 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      0.744
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          
;
'No absorption correction used. Perhaps due to low redundancy, 
 best indicators were with no absorption compared to two sadabs file, 
 "medium" and "no" absorption.'
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C12(H12), C22(H22), C25(H25), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C)
;
_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 0.73806(4) 0.83640(4) 0.76910(2) 0.01626(11) Uani 1 1 d . . . . .
O1 O 0.7191(3) 0.6370(3) 0.82796(17) 0.0189(7) Uani 1 1 d . . . . .
O2 O 0.9321(3) 0.7912(3) 0.85177(19) 0.0263(7) Uani 1 1 d . . . . .
O3 O 0.7349(3) 0.8529(3) 0.90911(17) 0.0216(7) Uani 1 1 d . . . . .
O4 O 0.9128(3) 0.8113(3) 0.9903(2) 0.0356(8) Uani 1 1 d . . . . .
N1 N 0.7427(3) 1.0335(3) 0.6092(2) 0.0126(8) Uani 1 1 d . . . . .
N2 N 0.6803(3) 1.1346(3) 0.7148(2) 0.0129(8) Uani 1 1 d . . . . .
N3 N 0.8593(4) 0.8189(3) 0.9199(2) 0.0238(9) Uani 1 1 d . . . . .
C1 C 0.7241(4) 1.0123(4) 0.6995(3) 0.0125(9) Uani 1 1 d . . . . .
C2 C 0.7047(4) 1.1691(4) 0.5686(3) 0.0144(10) Uani 1 1 d . . . . .
C3 C 0.6676(4) 1.2314(4) 0.6347(3) 0.0134(10) Uani 1 1 d . . . . .
C4 C 0.6988(4) 1.2307(4) 0.4692(2) 0.0215(11) Uani 1 1 d . . . . .
H4A H 0.7902 1.1935 0.4460 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.6663 1.3274 0.4579 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.6361 1.2114 0.4387 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.6111(4) 1.3768(4) 0.6308(3) 0.0262(11) Uani 1 1 d . . . . .
H5A H 0.5111 1.4140 0.6299 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.6400 1.4236 0.5761 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.6453 1.3879 0.6837 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.7848(4) 0.9172(4) 0.5714(3) 0.0152(10) Uani 1 1 d . . . . .
C7 C 0.8366(4) 0.7949(4) 0.6545(3) 0.0165(10) Uani 1 1 d . . . . .
H7 H 0.9302 0.7855 0.6672 0.020 Uiso 1 1 calc R . . . .
C8 C 0.8675(4) 0.6685(4) 0.6232(3) 0.0221(11) Uani 1 1 d . . . . .
H8 H 0.8969 0.5893 0.6766 0.026 Uiso 1 1 calc R . . . .
C9 C 0.7442(4) 0.6786(4) 0.5750(3) 0.0259(11) Uani 1 1 d . . . . .
H9A H 0.6681 0.6889 0.6163 0.031 Uiso 1 1 calc R . . . .
H9B H 0.7678 0.5962 0.5560 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7001(4) 0.7986(4) 0.4928(3) 0.0218(11) Uani 1 1 d . . . . .
H10 H 0.6190 0.8055 0.4610 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8183(4) 0.7806(4) 0.4292(3) 0.0228(11) Uani 1 1 d . . . . .
H11A H 0.8434 0.6980 0.4101 0.027 Uiso 1 1 calc R . . . .
H11B H 0.7899 0.8567 0.3749 0.027 Uiso 1 1 calc R . . . .
C12 C 0.9417(4) 0.7724(4) 0.4773(3) 0.0228(11) Uani 1 1 d . . . . .
H12 H 1.0185 0.7612 0.4355 0.027 Uiso 1 1 calc R . . . .
C13 C 0.9018(4) 0.9024(4) 0.5063(3) 0.0182(10) Uani 1 1 d . . . . .
H13A H 0.9815 0.8989 0.5364 0.022 Uiso 1 1 calc R . . . .
H13B H 0.8722 0.9799 0.4529 0.022 Uiso 1 1 calc R . . . .
C14 C 0.6634(4) 0.9255(4) 0.5225(3) 0.0181(10) Uani 1 1 d . . . . .
H14A H 0.6344 1.0032 0.4692 0.022 Uiso 1 1 calc R . . . .
H14B H 0.5860 0.9383 0.5629 0.022 Uiso 1 1 calc R . . . .
C15 C 0.9855(4) 0.6525(4) 0.5591(3) 0.0245(11) Uani 1 1 d . . . . .
H15A H 1.0660 0.6452 0.5907 0.029 Uiso 1 1 calc R . . . .
H15B H 1.0116 0.5700 0.5397 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6704(4) 1.1584(3) 0.8034(2) 0.0116(9) Uani 1 1 d . . . . .
C17 C 0.7844(4) 1.1557(4) 0.8419(3) 0.0140(10) Uani 1 1 d . . . . .
C18 C 0.7748(4) 1.1784(4) 0.9269(3) 0.0157(10) Uani 1 1 d . . . . .
H18 H 0.8512 1.1769 0.9546 0.019 Uiso 1 1 calc R . . . .
C19 C 0.6523(4) 1.2036(4) 0.9713(3) 0.0190(10) Uani 1 1 d . . . . .
H19 H 0.6459 1.2188 1.0293 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5410(4) 1.2063(4) 0.9313(3) 0.0180(10) Uani 1 1 d . . . . .
H20 H 0.4587 1.2237 0.9625 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5461(4) 1.1843(4) 0.8467(3) 0.0142(10) Uani 1 1 d . . . . .
C22 C 0.9191(4) 1.1300(4) 0.7937(3) 0.0242(11) Uani 1 1 d . . . . .
H22 H 0.9126 1.1016 0.7390 0.029 Uiso 1 1 calc R . . . .
C23 C 1.0439(4) 1.0206(4) 0.8515(3) 0.0330(12) Uani 1 1 d . . . . .
H23A H 1.0553 1.0485 0.9040 0.050 Uiso 1 1 calc GR . . . .
H23B H 1.1255 1.0051 0.8160 0.050 Uiso 1 1 calc GR . . . .
H23C H 1.0309 0.9383 0.8717 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.9418(4) 1.2570(4) 0.7630(3) 0.0349(13) Uani 1 1 d . . . . .
H24A H 0.8606 1.3293 0.7283 0.052 Uiso 1 1 calc GR . . . .
H24B H 1.0210 1.2417 0.7252 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.9584 1.2815 0.8157 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.4219(4) 1.1854(4) 0.8056(3) 0.0193(10) Uani 1 1 d . . . . .
H25 H 0.4485 1.1607 0.7474 0.023 Uiso 1 1 calc R . . . .
C26 C 0.3781(4) 1.0820(4) 0.8663(3) 0.0309(12) Uani 1 1 d . . . . .
H26A H 0.4572 0.9954 0.8823 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.3077 1.0749 0.8344 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.3414 1.1095 0.9211 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.3033(4) 1.3237(4) 0.7850(3) 0.0322(12) Uani 1 1 d . . . . .
H27A H 0.2749 1.3504 0.8411 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.2264 1.3217 0.7566 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.3324 1.3879 0.7442 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.5610(4) 0.8813(4) 0.7344(2) 0.0171(10) Uani 1 1 d . . . . .
H28 H 0.5073 0.9680 0.6980 0.020 Uiso 1 1 calc R . . . .
C29 C 0.5027(4) 0.7840(4) 0.7625(2) 0.0157(10) Uani 1 1 d . . . . .
C30 C 0.3669(4) 0.8123(4) 0.7441(3) 0.0182(10) Uani 1 1 d . . . . .
H30 H 0.3075 0.8996 0.7115 0.022 Uiso 1 1 calc R . . . .
C31 C 0.3168(4) 0.7168(4) 0.7719(3) 0.0215(11) Uani 1 1 d . . . . .
H31 H 0.2239 0.7379 0.7593 0.026 Uiso 1 1 calc R . . . .
C32 C 0.4033(4) 0.5909(4) 0.8180(3) 0.0215(11) Uani 1 1 d . . . . .
H32 H 0.3696 0.5244 0.8362 0.026 Uiso 1 1 calc R . . . .
C33 C 0.5387(4) 0.5573(4) 0.8391(3) 0.0189(10) Uani 1 1 d . . . . .
H33 H 0.5968 0.4693 0.8715 0.023 Uiso 1 1 calc R . . . .
C34 C 0.5871(4) 0.6537(4) 0.8122(3) 0.0158(10) Uani 1 1 d . . . . .
C35 C 0.8087(4) 0.5123(4) 0.8912(3) 0.0216(11) Uani 1 1 d . . . . .
H35 H 0.8003 0.4360 0.8768 0.026 Uiso 1 1 calc R . . . .
C36 C 0.7660(4) 0.5153(4) 0.9866(3) 0.0320(13) Uani 1 1 d . . . . .
H36A H 0.7752 0.5892 1.0015 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.8245 0.4310 1.0284 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.6707 0.5278 0.9915 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.9539(4) 0.4976(4) 0.8778(3) 0.0265(11) Uani 1 1 d . . . . .
H37A H 0.9760 0.4986 0.8150 0.040 Uiso 1 1 calc GR . . . .
H37B H 1.0166 0.4130 0.9173 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.9632 0.5715 0.8924 0.040 Uiso 1 1 calc GR . . . .


_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 O1 2.317(3) . ?
Ru1 O2 2.328(3) . ?
Ru1 O3 2.217(3) . ?
Ru1 C1 1.965(4) . ?
Ru1 C7 2.060(4) . ?
Ru1 C28 1.841(4) . ?
O1 C34 1.389(4) . ?
O1 C35 1.468(4) . ?
O2 N3 1.294(4) . ?
O3 N3 1.243(4) . ?
O4 N3 1.233(4) . ?
N1 C1 1.365(4) . ?
N1 C2 1.400(5) . ?
N1 C6 1.481(5) . ?
N2 C1 1.360(5) . ?
N2 C3 1.396(5) . ?
N2 C16 1.452(4) . ?
C2 C3 1.342(5) . ?
C2 C4 1.502(5) . ?
C3 C5 1.500(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.552(5) . ?
C6 C13 1.538(5) . ?
C6 C14 1.518(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.546(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.522(5) . ?
C8 C15 1.536(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.527(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.532(5) . ?
C10 C14 1.527(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.548(5) . ?
C12 C15 1.523(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.394(5) . ?
C16 C21 1.408(5) . ?
C17 C18 1.393(5) . ?
C17 C22 1.537(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 C25 1.521(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.528(5) . ?
C22 C24 1.526(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(5) . ?
C25 C27 1.527(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.461(5) . ?
C29 C30 1.397(5) . ?
C29 C34 1.411(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.517(5) . ?
C35 C37 1.512(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O1 Ru1 O2 99.22(9) . . ?
O3 Ru1 O1 87.26(9) . . ?
O3 Ru1 O2 56.39(10) . . ?
C1 Ru1 O1 167.45(13) . . ?
C1 Ru1 O2 93.07(13) . . ?
C1 Ru1 O3 101.76(14) . . ?
C1 Ru1 C7 77.99(16) . . ?
C7 Ru1 O1 98.05(13) . . ?
C7 Ru1 O2 96.21(13) . . ?
C7 Ru1 O3 152.60(13) . . ?
C28 Ru1 O1 78.13(14) . . ?
C28 Ru1 O2 163.28(13) . . ?
C28 Ru1 O3 106.90(14) . . ?
C28 Ru1 C1 90.80(16) . . ?
C28 Ru1 C7 100.50(16) . . ?
C34 O1 Ru1 110.1(2) . . ?
C34 O1 C35 117.0(3) . . ?
C35 O1 Ru1 131.5(2) . . ?
N3 O2 Ru1 90.6(2) . . ?
N3 O3 Ru1 97.2(2) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C6 117.0(3) . . ?
C2 N1 C6 132.1(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C16 124.6(3) . . ?
C3 N2 C16 123.9(3) . . ?
O3 N3 O2 115.8(3) . . ?
O4 N3 O2 120.8(4) . . ?
O4 N3 O3 123.4(4) . . ?
N1 C1 Ru1 118.8(3) . . ?
N2 C1 Ru1 135.8(3) . . ?
N2 C1 N1 104.7(3) . . ?
N1 C2 C4 125.3(4) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 C4 127.8(4) . . ?
N2 C3 C5 122.2(4) . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 C5 130.5(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 104.4(3) . . ?
N1 C6 C13 114.3(3) . . ?
N1 C6 C14 109.8(3) . . ?
C13 C6 C7 108.1(3) . . ?
C14 C6 C7 111.7(3) . . ?
C14 C6 C13 108.6(3) . . ?
Ru1 C7 H7 102.4 . . ?
C6 C7 Ru1 112.6(2) . . ?
C6 C7 H7 102.4 . . ?
C8 C7 Ru1 125.4(3) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 H7 102.4 . . ?
C7 C8 H8 109.3 . . ?
C9 C8 C7 112.1(3) . . ?
C9 C8 H8 109.3 . . ?
C9 C8 C15 109.8(3) . . ?
C15 C8 C7 107.1(3) . . ?
C15 C8 H8 109.3 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.5(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10 109.6 . . ?
C9 C10 C11 109.1(3) . . ?
C11 C10 H10 109.6 . . ?
C14 C10 C9 109.6(3) . . ?
C14 C10 H10 109.6 . . ?
C14 C10 C11 109.2(3) . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.7(3) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12 109.4 . . ?
C11 C12 C13 109.3(3) . . ?
C13 C12 H12 109.4 . . ?
C15 C12 C11 108.6(3) . . ?
C15 C12 H12 109.4 . . ?
C15 C12 C13 110.5(3) . . ?
C6 C13 C12 108.7(3) . . ?
C6 C13 H13A 110.0 . . ?
C6 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C6 C14 C10 110.6(3) . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C8 C15 H15A 109.7 . . ?
C8 C15 H15B 109.7 . . ?
C12 C15 C8 109.7(3) . . ?
C12 C15 H15A 109.7 . . ?
C12 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 N2 118.6(3) . . ?
C17 C16 C21 122.5(4) . . ?
C21 C16 N2 118.9(3) . . ?
C16 C17 C22 122.4(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C22 119.1(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C25 122.8(4) . . ?
C20 C21 C16 117.1(4) . . ?
C20 C21 C25 120.1(4) . . ?
C17 C22 H22 108.0 . . ?
C23 C22 C17 113.3(3) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 C17 110.9(3) . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 108.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 111.1(3) . . ?
C21 C25 C27 111.6(3) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.7(3) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Ru1 C28 H28 119.9 . . ?
C29 C28 Ru1 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 124.0(4) . . ?
C30 C29 C34 117.4(4) . . ?
C34 C29 C28 118.6(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(4) . . ?
C34 C33 H33 120.7 . . ?
O1 C34 C29 112.7(3) . . ?
C33 C34 O1 126.0(3) . . ?
C33 C34 C29 121.2(4) . . ?
O1 C35 H35 109.0 . . ?
O1 C35 C36 109.7(3) . . ?
O1 C35 C37 107.6(3) . . ?
C36 C35 H35 109.0 . . ?
C37 C35 H35 109.0 . . ?
C37 C35 C36 112.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p14032
_audit_creation_date             2014-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)),
 SHELXL-2014, APEX2 v2014.1-RC3
 and manual edit
;
_database_code_depnum_ccdc_archive 'CCDC 1005069'
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H49 N3 O4 Ru'
_chemical_formula_sum            'C37 H49 N3 O4 Ru'
_chemical_formula_weight         700.86
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.8191(9)
_cell_length_b                   11.4795(10)
_cell_length_c                   15.4551(13)
_cell_angle_alpha                74.510(3)
_cell_angle_beta                 85.583(3)
_cell_angle_gamma                64.732(3)
_cell_volume                     1671.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    8168
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2012). SADABS v2012/1. Bruker AXS Inc. Madison, WI 53711,
USA.
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.96
_exptl_crystal_colour            'dichroic colorless/blue'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 Collected by Bruker on Photon system. Some information missing.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15103
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      130
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.959
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5212
_reflns_number_total             6606
_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_data_collection       'Bruker Instrument Service v4.2.0 RC20'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2012)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.871
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          
;
Four reflections were obstructed by the secondary beamstop
and omitted from the refinement. These were -11, -2, 1; 10, 4, 3; 9, -4 , 1;
and -2, 7,, 13. The largest peak in the final difference map is located on a
Ru--O bond of the nitrate.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C12(H12), C22(H22), C25(H25), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.73888(3) 0.83591(3) 0.76940(2) 0.02677(12) Uani 1 1 d . . . . .
O1 O 0.7202(3) 0.6363(2) 0.82870(17) 0.0274(6) Uani 1 1 d . . . . .
O2 O 0.9328(3) 0.7908(3) 0.8514(2) 0.0385(7) Uani 1 1 d . . . . .
O3 O 0.7348(3) 0.8535(3) 0.90871(19) 0.0353(7) Uani 1 1 d . . . . .
O4 O 0.9124(3) 0.8115(3) 0.9890(2) 0.0509(9) Uani 1 1 d . . . . .
N1 N 0.7429(3) 1.0334(3) 0.6102(2) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.6811(3) 1.1342(3) 0.7153(2) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.8608(4) 0.8180(3) 0.9187(2) 0.0335(8) Uani 1 1 d . . . . .
C1 C 0.7253(3) 1.0112(3) 0.7000(3) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.7042(4) 1.1688(4) 0.5676(3) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.6679(4) 1.2305(4) 0.6350(3) 0.0237(8) Uani 1 1 d . . . . .
C4 C 0.6982(4) 1.2300(4) 0.4702(3) 0.0319(10) Uani 1 1 d . . . . .
H4A H 0.7902 1.1947 0.4470 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.6633 1.3270 0.4593 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.6373 1.2092 0.4395 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.6125(5) 1.3762(4) 0.6309(3) 0.0390(11) Uani 1 1 d . . . . .
H5A H 0.5143 1.4105 0.6414 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.6272 1.4249 0.5715 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.6597 1.3883 0.6771 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.7859(4) 0.9159(4) 0.5719(3) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.8368(4) 0.7949(4) 0.6546(3) 0.0284(9) Uani 1 1 d . . . . .
H7 H 0.9303 0.7856 0.6670 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8685(4) 0.6683(4) 0.6235(3) 0.0337(10) Uani 1 1 d . . . . .
H8 H 0.8979 0.5890 0.6768 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7438(5) 0.6795(4) 0.5758(3) 0.0383(11) Uani 1 1 d . . . . .
H9A H 0.6671 0.6924 0.6171 0.046 Uiso 1 1 calc R . . . .
H9B H 0.7660 0.5962 0.5581 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7016(4) 0.7979(4) 0.4922(3) 0.0362(11) Uani 1 1 d . . . . .
H10 H 0.6210 0.8049 0.4601 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8200(4) 0.7806(4) 0.4303(3) 0.0361(10) Uani 1 1 d . . . . .
H11A H 0.7922 0.8573 0.3764 0.043 Uiso 1 1 calc R . . . .
H11B H 0.8455 0.6984 0.4103 0.043 Uiso 1 1 calc R . . . .
C12 C 0.9420(4) 0.7714(4) 0.4787(3) 0.0359(10) Uani 1 1 d . . . . .
H12 H 1.0192 0.7596 0.4369 0.043 Uiso 1 1 calc R . . . .
C13 C 0.9026(4) 0.9021(4) 0.5066(3) 0.0325(10) Uani 1 1 d . . . . .
H13A H 0.9823 0.8991 0.5361 0.039 Uiso 1 1 calc R . . . .
H13B H 0.8724 0.9793 0.4530 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6645(4) 0.9255(4) 0.5227(3) 0.0292(9) Uani 1 1 d . . . . .
H14A H 0.6363 1.0035 0.4696 0.035 Uiso 1 1 calc R . . . .
H14B H 0.5866 0.9386 0.5629 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9858(4) 0.6522(4) 0.5593(3) 0.0381(11) Uani 1 1 d . . . . .
H15A H 1.0666 0.6445 0.5906 0.046 Uiso 1 1 calc R . . . .
H15B H 1.0117 0.5698 0.5397 0.046 Uiso 1 1 calc R . . . .
C16 C 0.6703(4) 1.1580(3) 0.8035(2) 0.0206(8) Uani 1 1 d . . . . .
C17 C 0.7846(4) 1.1547(3) 0.8419(3) 0.0239(9) Uani 1 1 d . . . . .
C18 C 0.7736(4) 1.1778(3) 0.9267(3) 0.0278(9) Uani 1 1 d . . . . .
H18 H 0.8500 1.1759 0.9546 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6521(4) 1.2034(4) 0.9707(3) 0.0293(9) Uani 1 1 d . . . . .
H19 H 0.6455 1.2195 1.0284 0.035 Uiso 1 1 calc R . . . .
C20 C 0.5401(4) 1.2057(4) 0.9313(3) 0.0294(9) Uani 1 1 d . . . . .
H20 H 0.4578 1.2224 0.9627 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5460(4) 1.1839(3) 0.8464(3) 0.0247(9) Uani 1 1 d . . . . .
C22 C 0.9176(4) 1.1299(4) 0.7933(3) 0.0343(10) Uani 1 1 d . . . . .
H22 H 0.9117 1.1005 0.7390 0.041 Uiso 1 1 calc R . . . .
C23 C 1.0418(4) 1.0214(4) 0.8518(4) 0.0520(14) Uani 1 1 d . . . . .
H23A H 1.0543 1.0519 0.9026 0.078 Uiso 1 1 calc GR . . . .
H23B H 1.1235 1.0025 0.8160 0.078 Uiso 1 1 calc GR . . . .
H23C H 1.0272 0.9401 0.8745 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.9418(5) 1.2562(5) 0.7624(3) 0.0499(13) Uani 1 1 d . . . . .
H24A H 0.8607 1.3292 0.7279 0.075 Uiso 1 1 calc GR . . . .
H24B H 1.0212 1.2400 0.7244 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.9588 1.2805 0.8149 0.075 Uiso 1 1 calc GR . . . .
C25 C 0.4224(4) 1.1860(4) 0.8051(3) 0.0315(10) Uani 1 1 d . . . . .
H25 H 0.4501 1.1595 0.7475 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3771(5) 1.0841(5) 0.8665(3) 0.0470(12) Uani 1 1 d . . . . .
H26A H 0.4546 0.9959 0.8805 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.3030 1.0805 0.8361 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.3445 1.1104 0.9223 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.3043(4) 1.3249(4) 0.7828(3) 0.0494(13) Uani 1 1 d . . . . .
H27A H 0.2773 1.3550 0.8378 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.2263 1.3217 0.7568 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.3332 1.3871 0.7394 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.5631(4) 0.8800(4) 0.7338(3) 0.0313(10) Uani 1 1 d . . . . .
H28 H 0.5101 0.9663 0.6965 0.038 Uiso 1 1 calc R . . . .
C29 C 0.5043(4) 0.7832(4) 0.7623(2) 0.0254(9) Uani 1 1 d . . . . .
C30 C 0.3698(4) 0.8118(4) 0.7434(3) 0.0310(9) Uani 1 1 d . . . . .
H30 H 0.3112 0.8990 0.7101 0.037 Uiso 1 1 calc R . . . .
C31 C 0.3185(4) 0.7166(4) 0.7717(3) 0.0349(10) Uani 1 1 d . . . . .
H31 H 0.2255 0.7383 0.7591 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4049(4) 0.5902(4) 0.8184(3) 0.0349(10) Uani 1 1 d . . . . .
H32 H 0.3710 0.5238 0.8369 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5400(4) 0.5569(4) 0.8392(3) 0.0307(9) Uani 1 1 d . . . . .
H33 H 0.5982 0.4691 0.8718 0.037 Uiso 1 1 calc R . . . .
C34 C 0.5889(4) 0.6542(4) 0.8116(2) 0.0241(8) Uani 1 1 d . . . . .
C35 C 0.8094(4) 0.5118(4) 0.8919(3) 0.0287(9) Uani 1 1 d . . . . .
H35 H 0.8004 0.4356 0.8780 0.034 Uiso 1 1 calc R . . . .
C36 C 0.7676(5) 0.5154(4) 0.9858(3) 0.0421(11) Uani 1 1 d . . . . .
H36A H 0.7779 0.5888 1.0006 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.8256 0.4308 1.0275 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.6718 0.5291 0.9911 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.9540(4) 0.4962(4) 0.8775(3) 0.0383(11) Uani 1 1 d . . . . .
H37A H 0.9747 0.4991 0.8143 0.057 Uiso 1 1 calc GR . . . .
H37B H 1.0170 0.4104 0.9156 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.9647 0.5688 0.8930 0.057 Uiso 1 1 calc GR . . . .


_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 O1 2.319(2) . ?
Ru1 O2 2.325(3) . ?
Ru1 O3 2.211(3) . ?
Ru1 C1 1.959(4) . ?
Ru1 C7 2.054(4) . ?
Ru1 C28 1.835(4) . ?
O1 C34 1.381(4) . ?
O1 C35 1.466(4) . ?
O2 N3 1.276(4) . ?
O3 N3 1.255(4) . ?
O4 N3 1.231(4) . ?
N1 C1 1.357(4) . ?
N1 C2 1.402(4) . ?
N1 C6 1.495(4) . ?
N2 C1 1.364(4) . ?
N2 C3 1.394(5) . ?
N2 C16 1.448(4) . ?
C2 C3 1.356(5) . ?
C2 C4 1.474(5) . ?
C3 C5 1.500(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.540(5) . ?
C6 C13 1.535(5) . ?
C6 C14 1.516(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.545(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.527(6) . ?
C8 C15 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(5) . ?
C10 C14 1.539(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.547(5) . ?
C12 C15 1.509(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.394(5) . ?
C16 C21 1.401(5) . ?
C17 C18 1.391(5) . ?
C17 C22 1.522(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C21 C25 1.514(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.527(6) . ?
C22 C24 1.528(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(6) . ?
C25 C27 1.526(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.460(5) . ?
C29 C30 1.385(5) . ?
C29 C34 1.400(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.493(5) . ?
C35 C37 1.502(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O1 Ru1 O2 99.16(9) . . ?
O3 Ru1 O1 87.30(9) . . ?
O3 Ru1 O2 56.55(10) . . ?
C1 Ru1 O1 167.67(12) . . ?
C1 Ru1 O2 92.91(13) . . ?
C1 Ru1 O3 101.56(12) . . ?
C1 Ru1 C7 77.76(14) . . ?
C7 Ru1 O1 98.26(12) . . ?
C7 Ru1 O2 96.42(13) . . ?
C7 Ru1 O3 152.96(14) . . ?
C28 Ru1 O1 78.18(14) . . ?
C28 Ru1 O2 164.11(14) . . ?
C28 Ru1 O3 107.57(14) . . ?
C28 Ru1 C1 90.87(16) . . ?
C28 Ru1 C7 99.47(16) . . ?
C34 O1 Ru1 109.3(2) . . ?
C34 O1 C35 117.8(3) . . ?
C35 O1 Ru1 131.6(2) . . ?
N3 O2 Ru1 90.5(2) . . ?
N3 O3 Ru1 96.5(2) . . ?
C1 N1 C2 112.4(3) . . ?
C1 N1 C6 116.6(3) . . ?
C2 N1 C6 130.6(3) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C16 124.4(3) . . ?
C3 N2 C16 124.2(3) . . ?
O3 N3 O2 116.4(3) . . ?
O4 N3 O2 121.5(4) . . ?
O4 N3 O3 122.0(4) . . ?
N1 C1 Ru1 119.3(2) . . ?
N1 C1 N2 104.0(3) . . ?
N2 C1 Ru1 135.9(3) . . ?
N1 C2 C4 127.1(3) . . ?
C3 C2 N1 104.8(3) . . ?
C3 C2 C4 128.0(3) . . ?
N2 C3 C5 122.2(3) . . ?
C2 C3 N2 107.9(3) . . ?
C2 C3 C5 129.7(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 104.1(3) . . ?
N1 C6 C13 114.0(3) . . ?
N1 C6 C14 109.5(3) . . ?
C13 C6 C7 108.8(3) . . ?
C14 C6 C7 112.3(3) . . ?
C14 C6 C13 108.3(3) . . ?
Ru1 C7 H7 102.2 . . ?
C6 C7 Ru1 113.1(2) . . ?
C6 C7 H7 102.2 . . ?
C6 C7 C8 108.2(3) . . ?
C8 C7 Ru1 125.4(3) . . ?
C8 C7 H7 102.2 . . ?
C7 C8 H8 109.4 . . ?
C9 C8 C7 111.4(3) . . ?
C9 C8 H8 109.4 . . ?
C15 C8 C7 107.3(3) . . ?
C15 C8 H8 109.4 . . ?
C15 C8 C9 110.0(3) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.5(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10 110.0 . . ?
C9 C10 C14 108.2(3) . . ?
C11 C10 C9 110.0(3) . . ?
C11 C10 H10 110.0 . . ?
C11 C10 C14 108.6(3) . . ?
C14 C10 H10 110.0 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.1(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 109.0 . . ?
C11 C12 C13 109.2(3) . . ?
C13 C12 H12 109.0 . . ?
C15 C12 C11 109.3(3) . . ?
C15 C12 H12 109.0 . . ?
C15 C12 C13 111.3(3) . . ?
C6 C13 C12 107.7(3) . . ?
C6 C13 H13A 110.2 . . ?
C6 C13 H13B 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C6 C14 C10 110.5(3) . . ?
C6 C14 H14A 109.6 . . ?
C6 C14 H14B 109.6 . . ?
C10 C14 H14A 109.6 . . ?
C10 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C8 C15 H15A 109.7 . . ?
C8 C15 H15B 109.7 . . ?
C12 C15 C8 109.6(3) . . ?
C12 C15 H15A 109.7 . . ?
C12 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 N2 118.2(3) . . ?
C17 C16 C21 122.9(3) . . ?
C21 C16 N2 118.8(3) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C22 119.9(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.9(3) . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C25 120.1(3) . . ?
C17 C22 H22 108.3 . . ?
C17 C22 C23 112.3(4) . . ?
C17 C22 C24 111.6(3) . . ?
C23 C22 H22 108.3 . . ?
C23 C22 C24 107.9(4) . . ?
C24 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 110.6(4) . . ?
C21 C25 C27 112.1(3) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Ru1 C28 H28 119.8 . . ?
C29 C28 Ru1 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 123.8(4) . . ?
C30 C29 C34 118.2(3) . . ?
C34 C29 C28 118.1(4) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
O1 C34 C29 113.9(3) . . ?
O1 C34 C33 125.3(4) . . ?
C33 C34 C29 120.9(4) . . ?
O1 C35 H35 108.9 . . ?
O1 C35 C36 109.9(3) . . ?
O1 C35 C37 107.4(3) . . ?
C36 C35 H35 108.9 . . ?
C36 C35 C37 112.8(4) . . ?
C37 C35 H35 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a14060
_audit_creation_date             2014-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)),
 SHELXL-2014,
 and manual edit
;
_database_code_depnum_ccdc_archive 'CCDC 1005066'
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H47 N3 O4 Ru'
_chemical_formula_sum            'C35 H47 N3 O4 Ru'
_chemical_formula_weight         674.82
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5222(8)
_cell_length_b                   19.5950(15)
_cell_length_c                   15.8493(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.340(2)
_cell_angle_gamma                90
_cell_volume                     3224.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.64
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            202446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         41.236
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_source_target            Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15380
_reflns_number_total             21156
_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_data_collection       'APEX2 2013.12-0.0 (Bruker-AXS, 2007)'
_computing_cell_refinement       'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'XT-2014/1 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/2 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         21156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          
;
 The ether isopropyl group is disordered 65:35. The H atoms on the
minor component were fixed; all others were fully refined. The minor
component has elongated displacement ellipsoids.
;
_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. Others
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(C35)=Sof(H33)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C33A(H33A)
3.b Idealised Me refined as rotating group:
 C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.04475(2) 0.15734(2) 0.37416(2) 0.01064(2) Uani 1 1 d . . . . .
O1 O 0.23173(8) 0.09729(4) 0.42144(5) 0.01874(15) Uani 1 1 d . . . . .
O2 O -0.05445(8) 0.13400(5) 0.49153(5) 0.02207(16) Uani 1 1 d . . . . .
O3 O 0.08801(8) 0.21366(4) 0.49867(5) 0.01795(14) Uani 1 1 d . . . . .
O4 O 0.00231(10) 0.18928(6) 0.61200(5) 0.0318(2) Uani 1 1 d . . . . .
N1 N -0.16305(8) 0.18222(4) 0.23724(5) 0.01331(14) Uani 1 1 d . . . . .
N2 N -0.14334(8) 0.27345(4) 0.31779(5) 0.01276(14) Uani 1 1 d . . . . .
N3 N 0.01151(9) 0.17938(5) 0.53676(6) 0.01949(17) Uani 1 1 d . . . . .
C1 C -0.09780(9) 0.20945(5) 0.31052(6) 0.01139(15) Uani 1 1 d . . . . .
C2 C -0.23111(11) 0.23473(5) 0.18129(6) 0.01615(18) Uani 1 1 d . . . . .
C3 C -0.24819(11) 0.28999(5) 0.24681(6) 0.01623(18) Uani 1 1 d . . . . .
C4 C -0.12021(10) 0.11626(5) 0.21004(6) 0.01303(16) Uani 1 1 d . . . . .
C5 C -0.04809(11) 0.08432(5) 0.29294(6) 0.01430(17) Uani 1 1 d . . . . .
C6 C 0.00930(13) 0.01573(5) 0.27168(7) 0.0202(2) Uani 1 1 d . . . . .
C7 C 0.09758(12) 0.02425(6) 0.20450(7) 0.0217(2) Uani 1 1 d . . . . .
C8 C 0.02142(11) 0.05421(5) 0.12210(7) 0.01785(19) Uani 1 1 d . . . . .
C9 C -0.09048(12) 0.00661(6) 0.08700(7) 0.0204(2) Uani 1 1 d . . . . .
C10 C -0.17976(12) -0.00096(6) 0.15369(7) 0.0220(2) Uani 1 1 d . . . . .
C11 C -0.23343(11) 0.06975(6) 0.17277(7) 0.0200(2) Uani 1 1 d . . . . .
C12 C -0.03281(11) 0.12413(5) 0.14193(6) 0.01537(17) Uani 1 1 d . . . . .
C13 C -0.10347(15) -0.03187(6) 0.23532(8) 0.0260(3) Uani 1 1 d . . . . .
C14 C -0.11881(10) 0.31549(5) 0.39301(6) 0.01355(16) Uani 1 1 d . . . . .
C15 C -0.19958(10) 0.31018(5) 0.45543(6) 0.01497(17) Uani 1 1 d . . . . .
C16 C -0.17416(12) 0.35336(6) 0.52661(7) 0.0195(2) Uani 1 1 d . . . . .
C17 C -0.07345(12) 0.39948(6) 0.53529(7) 0.0213(2) Uani 1 1 d . . . . .
C18 C 0.00376(11) 0.40446(5) 0.47284(7) 0.01905(19) Uani 1 1 d . . . . .
C19 C -0.01700(10) 0.36276(5) 0.40033(7) 0.01518(17) Uani 1 1 d . . . . .
C20 C -0.31380(11) 0.26147(5) 0.44737(7) 0.01682(18) Uani 1 1 d . . . . .
C21 C -0.31960(13) 0.22086(7) 0.52947(8) 0.0228(2) Uani 1 1 d . . . . .
C22 C -0.44128(12) 0.30001(6) 0.42213(8) 0.0217(2) Uani 1 1 d . . . . .
C23 C 0.06945(11) 0.36978(5) 0.33291(7) 0.01808(19) Uani 1 1 d . . . . .
C24 C 0.21071(13) 0.35610(7) 0.37069(10) 0.0268(2) Uani 1 1 d . . . . .
C25 C 0.05417(15) 0.43991(7) 0.28996(9) 0.0268(2) Uani 1 1 d . . . . .
C26 C 0.15449(10) 0.19170(5) 0.30453(6) 0.01410(16) Uani 1 1 d . . . . .
C27 C 0.28563(10) 0.16594(5) 0.31246(6) 0.01539(17) Uani 1 1 d . . . . .
C28 C 0.37250(11) 0.18680(6) 0.25916(7) 0.0207(2) Uani 1 1 d . . . . .
C29 C 0.49551(13) 0.15892(7) 0.26802(9) 0.0283(3) Uani 1 1 d . . . . .
C30 C 0.53367(13) 0.11175(8) 0.33146(9) 0.0311(3) Uani 1 1 d . . . . .
C31 C 0.45066(12) 0.09014(7) 0.38577(8) 0.0257(2) Uani 1 1 d . . . . .
C32 C 0.32650(10) 0.11625(6) 0.37506(7) 0.01723(18) Uani 1 1 d . . . . .
C33 C 0.2786(3) 0.05297(12) 0.49493(14) 0.0181(4) Uani 0.646(4) 1 d . . P A 1
C33A C 0.2306(5) 0.0425(3) 0.4871(4) 0.0318(12) Uani 0.354(4) 1 d . . P A 2
H33A H 0.1408 0.0384 0.4997 0.038 Uiso 0.354(4) 1 calc R . P A 2
C34 C 0.3526(3) 0.0934(2) 0.5681(2) 0.0298(6) Uani 0.646(4) 1 d . . P A 1
C34A C 0.3145(8) 0.0692(5) 0.5656(4) 0.064(3) Uani 0.354(4) 1 d . . P A 2
H34D H 0.4031 0.0737 0.5547 0.096 Uiso 0.354(4) 1 calc GR . P A 2
H34E H 0.3124 0.0374 0.6131 0.096 Uiso 0.354(4) 1 calc GR . P A 2
H34F H 0.2828 0.1139 0.5804 0.096 Uiso 0.354(4) 1 calc GR . P A 2
C35 C 0.1599(2) 0.01996(11) 0.51816(13) 0.0282(5) Uani 0.646(4) 1 d . . P A 1
C35A C 0.2696(4) -0.0265(2) 0.4537(4) 0.0517(17) Uani 0.354(4) 1 d . . P A 2
H35D H 0.2288 -0.0322 0.3940 0.078 Uiso 0.354(4) 1 calc GR . P A 2
H35E H 0.2415 -0.0633 0.4884 0.078 Uiso 0.354(4) 1 calc GR . P A 2
H35F H 0.3634 -0.0283 0.4575 0.078 Uiso 0.354(4) 1 calc GR . P A 2
H2A H -0.3136(14) 0.2164(7) 0.1500(9) 0.017(3) Uiso 1 1 d . . . . .
H2B H -0.1795(15) 0.2493(7) 0.1406(9) 0.023(4) Uiso 1 1 d . . . . .
H3A H -0.2372(14) 0.3336(7) 0.2276(9) 0.015(3) Uiso 1 1 d . . . . .
H3B H -0.3358(13) 0.2879(7) 0.2659(8) 0.013(3) Uiso 1 1 d . . . . .
H5 H -0.1106(16) 0.0772(8) 0.3276(10) 0.031(4) Uiso 1 1 d . . . . .
H6 H 0.0556(14) -0.0059(7) 0.3234(9) 0.021(4) Uiso 1 1 d . . . . .
H7A H 0.1306(16) -0.0226(8) 0.1903(10) 0.034(4) Uiso 1 1 d . . . . .
H7B H 0.1696(15) 0.0532(8) 0.2264(9) 0.024(4) Uiso 1 1 d . . . . .
H8 H 0.0769(14) 0.0591(7) 0.0827(9) 0.020(4) Uiso 1 1 d . . . . .
H9A H -0.0571(16) -0.0385(8) 0.0724(10) 0.030(4) Uiso 1 1 d . . . . .
H9B H -0.1369(15) 0.0265(8) 0.0356(10) 0.026(4) Uiso 1 1 d . . . . .
H10 H -0.2513(15) -0.0301(8) 0.1308(10) 0.027(4) Uiso 1 1 d . . . . .
H11A H -0.2807(16) 0.0926(8) 0.1218(10) 0.030(4) Uiso 1 1 d . . . . .
H11B H -0.2906(16) 0.0635(8) 0.2112(10) 0.029(4) Uiso 1 1 d . . . . .
H12A H 0.0353(16) 0.1555(7) 0.1624(10) 0.026(4) Uiso 1 1 d . . . . .
H12B H -0.0826(14) 0.1435(7) 0.0916(9) 0.011(3) Uiso 1 1 d . . . . .
H13A H -0.0698(14) -0.0778(8) 0.2235(9) 0.023(4) Uiso 1 1 d . . . . .
H13B H -0.1604(15) -0.0370(8) 0.2768(10) 0.029(4) Uiso 1 1 d . . . . .
H16 H -0.2252(15) 0.3501(7) 0.5661(9) 0.017(4) Uiso 1 1 d . . . . .
H17 H -0.0550(16) 0.4292(8) 0.5869(11) 0.033(4) Uiso 1 1 d . . . . .
H18 H 0.0758(14) 0.4395(7) 0.4784(9) 0.020(4) Uiso 1 1 d . . . . .
H20 H -0.3076(13) 0.2287(7) 0.4039(9) 0.016(3) Uiso 1 1 d . . . . .
H21A H -0.2466(16) 0.1979(8) 0.5497(10) 0.026(4) Uiso 1 1 d . . . . .
H21B H -0.3883(15) 0.1894(8) 0.5213(9) 0.019(3) Uiso 1 1 d . . . . .
H21C H -0.3316(17) 0.2493(9) 0.5753(11) 0.040(5) Uiso 1 1 d . . . . .
H22A H -0.4540(16) 0.3346(8) 0.4665(11) 0.031(4) Uiso 1 1 d . . . . .
H22B H -0.5087(15) 0.2665(8) 0.4156(10) 0.025(4) Uiso 1 1 d . . . . .
H22C H -0.4434(14) 0.3233(9) 0.3696(10) 0.026(4) Uiso 1 1 d . . . . .
H23 H 0.0423(14) 0.3350(7) 0.2895(9) 0.016(3) Uiso 1 1 d . . . . .
H24A H 0.2363(16) 0.3925(9) 0.4095(10) 0.033(4) Uiso 1 1 d . . . . .
H24B H 0.2633(16) 0.3568(8) 0.3274(11) 0.030(4) Uiso 1 1 d . . . . .
H24C H 0.2181(15) 0.3108(8) 0.3996(10) 0.028(4) Uiso 1 1 d . . . . .
H25A H -0.0346(16) 0.4474(8) 0.2680(10) 0.027(4) Uiso 1 1 d . . . . .
H25B H 0.0987(18) 0.4433(9) 0.2415(12) 0.044(5) Uiso 1 1 d . . . . .
H25C H 0.0854(17) 0.4760(9) 0.3282(11) 0.037(5) Uiso 1 1 d . . . . .
H26 H 0.1352(14) 0.2299(8) 0.2633(9) 0.024(4) Uiso 1 1 d . . . . .
H28 H 0.3441(14) 0.2195(8) 0.2173(9) 0.023(4) Uiso 1 1 d . . . . .
H29 H 0.5490(17) 0.1742(9) 0.2325(11) 0.033(4) Uiso 1 1 d . . . . .
H30 H 0.6209(17) 0.0942(8) 0.3404(10) 0.033(4) Uiso 1 1 d . . . . .
H31 H 0.4735(17) 0.0573(9) 0.4284(11) 0.039(5) Uiso 1 1 d . . . . .
H33 H 0.332(2) 0.0184(11) 0.4735(14) 0.015(5) Uiso 0.646(4) 1 d . . P A 1
H34A H 0.430(3) 0.1117(14) 0.5534(17) 0.036(7) Uiso 0.646(4) 1 d . . P A 1
H34B H 0.380(3) 0.0633(17) 0.609(2) 0.056(9) Uiso 0.646(4) 1 d . . P A 1
H34C H 0.300(3) 0.1291(14) 0.5860(16) 0.029(6) Uiso 0.646(4) 1 d . . P A 1
H35A H 0.111(2) 0.0566(13) 0.5389(15) 0.029(6) Uiso 0.646(4) 1 d . . P A 1
H35B H 0.186(2) -0.0163(13) 0.5610(16) 0.032(7) Uiso 0.646(4) 1 d . . P A 1
H35C H 0.112(3) 0.0010(14) 0.4673(18) 0.040(7) Uiso 0.646(4) 1 d . . P A 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 O1 2.3105(8) . ?
Ru1 O2 2.3214(8) . ?
Ru1 O3 2.2423(8) . ?
Ru1 C1 1.9542(10) . ?
Ru1 C5 2.0616(10) . ?
Ru1 C26 1.8490(10) . ?
O1 C32 1.3822(13) . ?
O1 C33 1.472(2) . ?
O1 C33A 1.496(5) . ?
O2 N3 1.2746(13) . ?
O3 N3 1.2733(12) . ?
O4 N3 1.2274(12) . ?
N1 C1 1.3588(12) . ?
N1 C2 1.4670(13) . ?
N1 C4 1.4569(13) . ?
N2 C1 1.3540(12) . ?
N2 C3 1.4782(13) . ?
N2 C14 1.4375(12) . ?
C2 C3 1.5310(14) . ?
C2 H2A 0.994(14) . ?
C2 H2B 0.952(14) . ?
C3 H3A 0.921(13) . ?
C3 H3B 1.017(14) . ?
C4 C5 1.5395(14) . ?
C4 C11 1.5397(15) . ?
C4 C12 1.5353(14) . ?
C5 C6 1.5331(14) . ?
C5 H5 0.933(17) . ?
C6 C7 1.5314(17) . ?
C6 C13 1.5454(18) . ?
C6 H6 0.979(15) . ?
C7 C8 1.5339(16) . ?
C7 H7A 1.020(16) . ?
C7 H7B 0.965(16) . ?
C8 C9 1.5340(16) . ?
C8 C12 1.5361(15) . ?
C8 H8 0.926(15) . ?
C9 C10 1.5310(16) . ?
C9 H9A 0.993(16) . ?
C9 H9B 0.962(16) . ?
C10 C11 1.5445(17) . ?
C10 C13 1.5324(19) . ?
C10 H10 0.968(15) . ?
C11 H11A 0.986(16) . ?
C11 H11B 0.931(16) . ?
C12 H12A 0.960(16) . ?
C12 H12B 0.958(14) . ?
C13 H13A 0.997(15) . ?
C13 H13B 0.964(16) . ?
C14 C15 1.4088(14) . ?
C14 C19 1.4066(15) . ?
C15 C16 1.4009(14) . ?
C15 C20 1.5237(15) . ?
C16 C17 1.3825(17) . ?
C16 H16 0.891(15) . ?
C17 C18 1.3822(17) . ?
C17 H17 0.997(17) . ?
C18 C19 1.3981(14) . ?
C18 H18 1.016(15) . ?
C19 C23 1.5179(16) . ?
C20 C21 1.5350(16) . ?
C20 C22 1.5349(16) . ?
C20 H20 0.952(13) . ?
C21 H21A 0.902(16) . ?
C21 H21B 0.942(15) . ?
C21 H21C 0.940(18) . ?
C22 H22A 1.001(16) . ?
C22 H22B 0.960(16) . ?
C22 H22C 0.947(16) . ?
C23 C24 1.5332(17) . ?
C23 C25 1.5304(17) . ?
C23 H23 0.977(14) . ?
C24 H24A 0.952(17) . ?
C24 H24B 0.949(17) . ?
C24 H24C 0.996(16) . ?
C25 H25A 0.954(16) . ?
C25 H25B 0.965(19) . ?
C25 H25C 0.955(18) . ?
C26 C27 1.4555(15) . ?
C26 H26 0.993(15) . ?
C27 C28 1.4024(15) . ?
C27 C32 1.4067(15) . ?
C28 C29 1.3909(18) . ?
C28 H28 0.935(15) . ?
C29 C30 1.377(2) . ?
C29 H29 0.908(18) . ?
C30 C31 1.388(2) . ?
C30 H30 0.969(17) . ?
C31 C32 1.3877(16) . ?
C31 H31 0.936(17) . ?
C33 C34 1.512(4) . ?
C33 C35 1.505(3) . ?
C33 H33 0.98(2) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.498(10) . ?
C33A C35A 1.533(8) . ?
C34 H34A 0.96(3) . ?
C34 H34B 0.89(3) . ?
C34 H34C 0.96(3) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.97(3) . ?
C35 H35B 0.99(3) . ?
C35 H35C 0.95(3) . ?
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
O1 Ru1 O2 96.30(3) . . ?
O3 Ru1 O1 85.68(3) . . ?
O3 Ru1 O2 56.30(3) . . ?
C1 Ru1 O1 167.26(3) . . ?
C1 Ru1 O2 96.27(4) . . ?
C1 Ru1 O3 103.07(3) . . ?
C1 Ru1 C5 78.12(4) . . ?
C5 Ru1 O1 98.13(4) . . ?
C5 Ru1 O2 97.74(3) . . ?
C5 Ru1 O3 154.04(3) . . ?
C26 Ru1 O1 78.32(4) . . ?
C26 Ru1 O2 162.87(4) . . ?
C26 Ru1 O3 106.79(4) . . ?
C26 Ru1 C1 90.17(4) . . ?
C26 Ru1 C5 99.12(4) . . ?
C32 O1 Ru1 109.91(6) . . ?
C32 O1 C33 113.64(13) . . ?
C32 O1 C33A 130.6(2) . . ?
C33 O1 Ru1 135.68(11) . . ?
C33A O1 Ru1 119.24(19) . . ?
N3 O2 Ru1 92.22(6) . . ?
N3 O3 Ru1 95.97(6) . . ?
C1 N1 C2 111.76(8) . . ?
C1 N1 C4 117.62(8) . . ?
C4 N1 C2 125.98(8) . . ?
C1 N2 C3 111.65(8) . . ?
C1 N2 C14 125.66(8) . . ?
C14 N2 C3 121.12(8) . . ?
O3 N3 O2 115.45(9) . . ?
O4 N3 O2 122.36(10) . . ?
O4 N3 O3 122.19(10) . . ?
N1 C1 Ru1 118.36(7) . . ?
N2 C1 Ru1 133.83(7) . . ?
N2 C1 N1 107.44(8) . . ?
N1 C2 C3 100.69(8) . . ?
N1 C2 H2A 110.4(8) . . ?
N1 C2 H2B 110.1(9) . . ?
C3 C2 H2A 113.8(8) . . ?
C3 C2 H2B 112.9(9) . . ?
H2A C2 H2B 108.6(12) . . ?
N2 C3 C2 101.88(8) . . ?
N2 C3 H3A 109.7(9) . . ?
N2 C3 H3B 111.5(7) . . ?
C2 C3 H3A 113.4(9) . . ?
C2 C3 H3B 112.7(7) . . ?
H3A C3 H3B 107.7(11) . . ?
N1 C4 C5 103.97(7) . . ?
N1 C4 C11 112.42(9) . . ?
N1 C4 C12 111.62(8) . . ?
C5 C4 C11 109.29(9) . . ?
C12 C4 C5 111.86(8) . . ?
C12 C4 C11 107.71(8) . . ?
Ru1 C5 H5 92.5(10) . . ?
C4 C5 Ru1 111.64(6) . . ?
C4 C5 H5 105.4(10) . . ?
C6 C5 Ru1 125.59(8) . . ?
C6 C5 C4 109.03(8) . . ?
C6 C5 H5 109.8(10) . . ?
C5 C6 C13 107.77(10) . . ?
C5 C6 H6 110.8(9) . . ?
C7 C6 C5 111.24(9) . . ?
C7 C6 C13 108.79(9) . . ?
C7 C6 H6 110.7(9) . . ?
C13 C6 H6 107.4(9) . . ?
C6 C7 C8 109.98(10) . . ?
C6 C7 H7A 108.8(9) . . ?
C6 C7 H7B 110.1(9) . . ?
C8 C7 H7A 107.8(9) . . ?
C8 C7 H7B 110.7(9) . . ?
H7A C7 H7B 109.4(13) . . ?
C7 C8 C9 109.89(9) . . ?
C7 C8 C12 109.11(8) . . ?
C7 C8 H8 108.3(9) . . ?
C9 C8 C12 109.14(9) . . ?
C9 C8 H8 110.4(9) . . ?
C12 C8 H8 110.0(9) . . ?
C8 C9 H9A 110.3(9) . . ?
C8 C9 H9B 108.4(9) . . ?
C10 C9 C8 109.23(8) . . ?
C10 C9 H9A 110.8(9) . . ?
C10 C9 H9B 109.8(9) . . ?
H9A C9 H9B 108.3(12) . . ?
C9 C10 C11 109.45(10) . . ?
C9 C10 C13 108.97(11) . . ?
C9 C10 H10 109.0(9) . . ?
C11 C10 H10 108.5(9) . . ?
C13 C10 C11 110.32(9) . . ?
C13 C10 H10 110.6(9) . . ?
C4 C11 C10 108.75(9) . . ?
C4 C11 H11A 107.5(9) . . ?
C4 C11 H11B 111.6(10) . . ?
C10 C11 H11A 113.5(9) . . ?
C10 C11 H11B 107.9(10) . . ?
H11A C11 H11B 107.6(13) . . ?
C4 C12 C8 109.82(8) . . ?
C4 C12 H12A 109.0(10) . . ?
C4 C12 H12B 108.4(8) . . ?
C8 C12 H12A 111.0(9) . . ?
C8 C12 H12B 110.7(8) . . ?
H12A C12 H12B 107.8(12) . . ?
C6 C13 H13A 109.9(9) . . ?
C6 C13 H13B 109.4(9) . . ?
C10 C13 C6 109.97(9) . . ?
C10 C13 H13A 110.6(8) . . ?
C10 C13 H13B 108.6(9) . . ?
H13A C13 H13B 108.3(13) . . ?
C15 C14 N2 119.50(9) . . ?
C19 C14 N2 118.53(9) . . ?
C19 C14 C15 121.93(9) . . ?
C14 C15 C20 123.02(9) . . ?
C16 C15 C14 117.57(10) . . ?
C16 C15 C20 119.39(10) . . ?
C15 C16 H16 117.6(9) . . ?
C17 C16 C15 121.21(11) . . ?
C17 C16 H16 121.2(9) . . ?
C16 C17 H17 120.5(10) . . ?
C18 C17 C16 120.33(10) . . ?
C18 C17 H17 119.2(10) . . ?
C17 C18 C19 121.05(10) . . ?
C17 C18 H18 120.1(8) . . ?
C19 C18 H18 118.8(8) . . ?
C14 C19 C23 122.48(9) . . ?
C18 C19 C14 117.91(10) . . ?
C18 C19 C23 119.61(10) . . ?
C15 C20 C21 113.14(9) . . ?
C15 C20 C22 110.96(9) . . ?
C15 C20 H20 109.7(8) . . ?
C21 C20 H20 106.3(8) . . ?
C22 C20 C21 108.82(9) . . ?
C22 C20 H20 107.6(8) . . ?
C20 C21 H21A 114.2(10) . . ?
C20 C21 H21B 110.9(9) . . ?
C20 C21 H21C 112.1(11) . . ?
H21A C21 H21B 108.3(13) . . ?
H21A C21 H21C 103.5(14) . . ?
H21B C21 H21C 107.3(13) . . ?
C20 C22 H22A 111.2(10) . . ?
C20 C22 H22B 106.9(9) . . ?
C20 C22 H22C 111.2(10) . . ?
H22A C22 H22B 111.0(13) . . ?
H22A C22 H22C 107.7(13) . . ?
H22B C22 H22C 108.9(13) . . ?
C19 C23 C24 111.28(10) . . ?
C19 C23 C25 111.27(10) . . ?
C19 C23 H23 107.0(8) . . ?
C24 C23 H23 107.9(9) . . ?
C25 C23 C24 110.85(10) . . ?
C25 C23 H23 108.3(8) . . ?
C23 C24 H24A 106.0(10) . . ?
C23 C24 H24B 111.0(10) . . ?
C23 C24 H24C 109.5(9) . . ?
H24A C24 H24B 108.5(14) . . ?
H24A C24 H24C 112.2(14) . . ?
H24B C24 H24C 109.5(13) . . ?
C23 C25 H25A 109.0(10) . . ?
C23 C25 H25B 112.8(11) . . ?
C23 C25 H25C 112.5(10) . . ?
H25A C25 H25B 105.8(14) . . ?
H25A C25 H25C 109.5(14) . . ?
H25B C25 H25C 107.0(14) . . ?
Ru1 C26 H26 125.9(9) . . ?
C27 C26 Ru1 119.82(7) . . ?
C27 C26 H26 114.1(9) . . ?
C28 C27 C26 123.25(10) . . ?
C28 C27 C32 118.17(10) . . ?
C32 C27 C26 118.55(9) . . ?
C27 C28 H28 117.5(9) . . ?
C29 C28 C27 120.77(12) . . ?
C29 C28 H28 121.7(9) . . ?
C28 C29 H29 117.9(11) . . ?
C30 C29 C28 119.59(12) . . ?
C30 C29 H29 122.5(11) . . ?
C29 C30 C31 121.28(12) . . ?
C29 C30 H30 120.1(10) . . ?
C31 C30 H30 118.5(10) . . ?
C30 C31 H31 123.0(11) . . ?
C32 C31 C30 119.11(12) . . ?
C32 C31 H31 117.9(11) . . ?
O1 C32 C27 113.38(9) . . ?
O1 C32 C31 125.59(11) . . ?
C31 C32 C27 121.02(11) . . ?
O1 C33 C34 111.3(2) . . ?
O1 C33 C35 105.19(17) . . ?
O1 C33 H33 105.8(12) . . ?
C34 C33 H33 112.0(13) . . ?
C35 C33 C34 112.5(2) . . ?
C35 C33 H33 109.8(13) . . ?
O1 C33A H33A 108.1 . . ?
O1 C33A C34A 104.9(5) . . ?
O1 C33A C35A 111.1(4) . . ?
C34A C33A H33A 108.1 . . ?
C34A C33A C35A 116.1(5) . . ?
C35A C33A H33A 108.1 . . ?
C33 C34 H34A 111.3(16) . . ?
C33 C34 H34B 106(2) . . ?
C33 C34 H34C 111.1(15) . . ?
H34A C34 H34B 104(3) . . ?
H34A C34 H34C 111(2) . . ?
H34B C34 H34C 114(3) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35 H35A 105.8(15) . . ?
C33 C35 H35B 109.0(15) . . ?
C33 C35 H35C 107.8(17) . . ?
H35A C35 H35B 114(2) . . ?
H35A C35 H35C 110(2) . . ?
H35B C35 H35C 111(2) . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A 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 O1 C32 C27 -0.08(10) . . . . ?
Ru1 O1 C32 C31 -179.45(9) . . . . ?
Ru1 O1 C33 C34 -92.5(2) . . . . ?
Ru1 O1 C33 C35 29.6(2) . . . . ?
Ru1 O1 C33A C34A -112.4(4) . . . . ?
Ru1 O1 C33A C35A 121.3(3) . . . . ?
Ru1 O2 N3 O3 2.39(10) . . . . ?
Ru1 O2 N3 O4 -177.41(10) . . . . ?
Ru1 O3 N3 O2 -2.48(10) . . . . ?
Ru1 O3 N3 O4 177.31(10) . . . . ?
Ru1 C5 C6 C7 -80.00(11) . . . . ?
Ru1 C5 C6 C13 160.83(7) . . . . ?
Ru1 C26 C27 C28 176.61(8) . . . . ?
Ru1 C26 C27 C32 -1.56(13) . . . . ?
O1 Ru1 C26 C27 1.07(7) . . . . ?
O2 Ru1 C26 C27 74.21(16) . . . . ?
O3 Ru1 C26 C27 82.87(8) . . . . ?
N1 C2 C3 N2 23.33(10) . . . . ?
N1 C4 C5 Ru1 -33.59(9) . . . . ?
N1 C4 C5 C6 -176.63(9) . . . . ?
N1 C4 C11 C10 -174.75(9) . . . . ?
N1 C4 C12 C8 174.06(8) . . . . ?
N2 C14 C15 C16 -178.38(9) . . . . ?
N2 C14 C15 C20 -0.09(15) . . . . ?
N2 C14 C19 C18 178.47(9) . . . . ?
N2 C14 C19 C23 -1.46(15) . . . . ?
C1 Ru1 C26 C27 -173.41(8) . . . . ?
C1 N1 C2 C3 -24.91(11) . . . . ?
C1 N1 C4 C5 22.83(12) . . . . ?
C1 N1 C4 C11 140.92(9) . . . . ?
C1 N1 C4 C12 -97.92(10) . . . . ?
C1 N2 C3 C2 -16.76(11) . . . . ?
C1 N2 C14 C15 -87.28(13) . . . . ?
C1 N2 C14 C19 95.09(12) . . . . ?
C2 N1 C1 Ru1 -158.61(7) . . . . ?
C2 N1 C1 N2 15.44(11) . . . . ?
C2 N1 C4 C5 176.57(9) . . . . ?
C2 N1 C4 C11 -65.34(13) . . . . ?
C2 N1 C4 C12 55.82(13) . . . . ?
C3 N2 C1 Ru1 174.54(8) . . . . ?
C3 N2 C1 N1 1.80(11) . . . . ?
C3 N2 C14 C15 77.23(12) . . . . ?
C3 N2 C14 C19 -100.41(12) . . . . ?
C4 N1 C1 Ru1 -1.28(12) . . . . ?
C4 N1 C1 N2 172.77(8) . . . . ?
C4 N1 C2 C3 -179.95(9) . . . . ?
C4 C5 C6 C7 56.59(12) . . . . ?
C4 C5 C6 C13 -62.58(11) . . . . ?
C5 Ru1 C26 C27 -95.42(8) . . . . ?
C5 C4 C11 C10 -59.84(11) . . . . ?
C5 C4 C12 C8 58.03(11) . . . . ?
C5 C6 C7 C8 -59.68(12) . . . . ?
C5 C6 C13 C10 60.83(12) . . . . ?
C6 C7 C8 C9 -59.64(11) . . . . ?
C6 C7 C8 C12 59.99(12) . . . . ?
C7 C6 C13 C10 -59.89(12) . . . . ?
C7 C8 C9 C10 60.10(12) . . . . ?
C7 C8 C12 C4 -58.97(12) . . . . ?
C8 C9 C10 C11 60.18(13) . . . . ?
C8 C9 C10 C13 -60.54(12) . . . . ?
C9 C8 C12 C4 61.12(11) . . . . ?
C9 C10 C11 C4 -61.73(12) . . . . ?
C9 C10 C13 C6 60.91(12) . . . . ?
C11 C4 C5 Ru1 -153.81(7) . . . . ?
C11 C4 C5 C6 63.14(11) . . . . ?
C11 C4 C12 C8 -62.08(11) . . . . ?
C11 C10 C13 C6 -59.28(13) . . . . ?
C12 C4 C5 Ru1 87.00(8) . . . . ?
C12 C4 C5 C6 -56.04(11) . . . . ?
C12 C4 C11 C10 61.88(11) . . . . ?
C12 C8 C9 C10 -59.50(12) . . . . ?
C13 C6 C7 C8 58.88(12) . . . . ?
C13 C10 C11 C4 58.17(12) . . . . ?
C14 N2 C1 Ru1 -19.71(16) . . . . ?
C14 N2 C1 N1 167.56(9) . . . . ?
C14 N2 C3 C2 176.74(9) . . . . ?
C14 C15 C16 C17 -0.02(16) . . . . ?
C14 C15 C20 C21 133.53(11) . . . . ?
C14 C15 C20 C22 -103.83(11) . . . . ?
C14 C19 C23 C24 -120.52(11) . . . . ?
C14 C19 C23 C25 115.32(11) . . . . ?
C15 C14 C19 C18 0.89(15) . . . . ?
C15 C14 C19 C23 -179.03(10) . . . . ?
C15 C16 C17 C18 0.79(18) . . . . ?
C16 C15 C20 C21 -48.21(13) . . . . ?
C16 C15 C20 C22 74.43(12) . . . . ?
C16 C17 C18 C19 -0.72(18) . . . . ?
C17 C18 C19 C14 -0.11(16) . . . . ?
C17 C18 C19 C23 179.82(10) . . . . ?
C18 C19 C23 C24 59.56(13) . . . . ?
C18 C19 C23 C25 -64.61(14) . . . . ?
C19 C14 C15 C16 -0.83(15) . . . . ?
C19 C14 C15 C20 177.46(9) . . . . ?
C20 C15 C16 C17 -178.38(10) . . . . ?
C26 C27 C28 C29 -178.06(11) . . . . ?
C26 C27 C32 O1 0.94(13) . . . . ?
C26 C27 C32 C31 -179.67(10) . . . . ?
C27 C28 C29 C30 -1.88(18) . . . . ?
C28 C27 C32 O1 -177.33(9) . . . . ?
C28 C27 C32 C31 2.07(16) . . . . ?
C28 C29 C30 C31 1.5(2) . . . . ?
C29 C30 C31 C32 0.7(2) . . . . ?
C30 C31 C32 O1 176.85(11) . . . . ?
C30 C31 C32 C27 -2.47(18) . . . . ?
C32 O1 C33 C34 76.2(2) . . . . ?
C32 O1 C33 C35 -161.81(14) . . . . ?
C32 O1 C33A C34A 74.3(5) . . . . ?
C32 O1 C33A C35A -51.9(5) . . . . ?
C32 C27 C28 C29 0.12(16) . . . . ?
C33 O1 C32 C27 -171.65(12) . . . . ?
C33 O1 C32 C31 8.99(17) . . . . ?
C33 O1 C33A C34A 33.7(6) . . . . ?
C33 O1 C33A C35A -92.5(7) . . . . ?
C33A O1 C32 C27 173.6(4) . . . . ?
C33A O1 C32 C31 -5.7(4) . . . . ?
C33A O1 C33 C34 -136.5(9) . . . . ?
C33A O1 C33 C35 -14.5(7) . . . . ?

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a14083
_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)),
 SHELXL-2014,
 and manual edit
;
_database_code_depnum_ccdc_archive 'CCDC 1008266'
_shelxl_version_number           2014-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H51 N3 O4 Ru, C4 H10 O'
_chemical_formula_sum            'C41 H61 N3 O5 Ru'
_chemical_formula_weight         776.99
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5807(5)
_cell_length_b                   11.4363(6)
_cell_length_c                   18.2848(9)
_cell_angle_alpha                77.754(2)
_cell_angle_beta                 78.100(2)
_cell_angle_gamma                63.815(2)
_cell_volume                     1924.23(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.51
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.9242.
The λ/2 correction factor is 0.0015.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 -1.00 0.0420
0.00 0.00 1.00 0.0270
0.00 0.00 -1.00 0.0380
1.00 1.00 1.00 0.1340
1.00 1.00 -1.00 0.1220
-1.00 -1.00 -1.00 0.1290
-2.00 -2.00 1.00 0.1310
-1.00 -2.00 -1.00 0.1470
1.00 2.00 1.00 0.1620
1.00 0.00 1.00 0.0390
-1.00 -2.00 -4.00 0.0920
-3.00 3.00 4.00 0.0660
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            323089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         45.967
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_source_target            Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25302
_reflns_number_total             33181
_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_data_collection       'APEX2 2014.1-1 (Bruker-AXS, 2007)'
_computing_cell_refinement       'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT V8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'XT-2014/1 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/2 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         1.011
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         33181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.18713(2) 0.20898(2) 0.19783(2) 0.00938(1) Uani 1 1 d . . . . .
O1 O 0.23422(7) 0.39165(6) 0.14697(4) 0.01398(10) Uani 1 1 d . . . . .
O2 O 0.02178(7) 0.24459(6) 0.12046(4) 0.01629(11) Uani 1 1 d . . . . .
O3 O 0.24539(7) 0.15518(6) 0.08175(3) 0.01545(10) Uani 1 1 d . . . . .
O4 O 0.09297(9) 0.17989(7) 0.00877(4) 0.02286(14) Uani 1 1 d . . . . .
N1 N 0.10957(8) 0.05614(7) 0.32767(4) 0.01493(12) Uani 1 1 d . . . . .
N2 N 0.22933(7) -0.07871(6) 0.24464(4) 0.01057(10) Uani 1 1 d . . . . .
N3 N 0.11887(8) 0.19278(7) 0.06801(4) 0.01489(12) Uani 1 1 d . . . . .
C1 C 0.17420(8) 0.04909(7) 0.25609(4) 0.01074(11) Uani 1 1 d . . . . .
C2 C 0.11157(10) -0.06925(8) 0.36755(5) 0.01649(14) Uani 1 1 d . . . . .
C3 C 0.23084(9) -0.16723(8) 0.31865(4) 0.01355(12) Uani 1 1 d . . . . .
C4 C 0.37214(12) -0.21205(11) 0.34857(6) 0.02277(18) Uani 1 1 d . . . . .
C5 C 0.20505(11) -0.28609(9) 0.31456(5) 0.01871(15) Uani 1 1 d . . . . .
C6 C 0.05183(9) 0.18068(8) 0.35738(4) 0.01381(13) Uani 1 1 d . . . . .
C7 C 0.03646(9) 0.28478(8) 0.28702(4) 0.01260(12) Uani 1 1 d . . . . .
C8 C -0.01114(10) 0.41928(8) 0.31256(5) 0.01597(14) Uani 1 1 d . . . . .
C9 C 0.09207(11) 0.41700(9) 0.36125(5) 0.01824(15) Uani 1 1 d . . . . .
C10 C 0.10018(11) 0.31523(9) 0.43200(5) 0.01815(15) Uani 1 1 d . . . . .
C11 C -0.04738(12) 0.34813(10) 0.47755(5) 0.02107(17) Uani 1 1 d . . . . .
C12 C -0.14926(11) 0.34833(10) 0.42891(5) 0.02061(16) Uani 1 1 d . . . . .
C13 C -0.09446(10) 0.21116(9) 0.40447(5) 0.01853(15) Uani 1 1 d . . . . .
C14 C 0.15385(10) 0.17951(9) 0.40699(5) 0.01650(14) Uani 1 1 d . . . . .
C15 C -0.15917(11) 0.45290(10) 0.35947(6) 0.02094(16) Uani 1 1 d . . . . .
C16 C 0.26512(8) -0.12059(7) 0.17126(4) 0.00985(11) Uani 1 1 d . . . . .
C17 C 0.15813(8) -0.12594(7) 0.13856(4) 0.01095(11) Uani 1 1 d . . . . .
C18 C 0.19297(9) -0.16434(8) 0.06674(5) 0.01327(12) Uani 1 1 d . . . . .
C19 C 0.32885(9) -0.19590(8) 0.02815(5) 0.01473(13) Uani 1 1 d . . . . .
C20 C 0.43232(9) -0.18957(8) 0.06097(5) 0.01447(13) Uani 1 1 d . . . . .
C21 C 0.40318(8) -0.15224(8) 0.13273(4) 0.01166(11) Uani 1 1 d . . . . .
C22 C 0.00675(8) -0.09196(8) 0.17708(5) 0.01375(12) Uani 1 1 d . . . . .
C23 C -0.10194(10) 0.02622(9) 0.13292(6) 0.02075(17) Uani 1 1 d . . . . .
C24 C -0.03331(10) -0.20857(9) 0.18650(5) 0.01762(15) Uani 1 1 d . . . . .
C25 C 0.52009(9) -0.14372(8) 0.16447(5) 0.01449(13) Uani 1 1 d . . . . .
C26 C 0.57714(10) -0.04931(10) 0.11233(6) 0.02065(16) Uani 1 1 d . . . . .
C27 C 0.64149(10) -0.28063(10) 0.17910(6) 0.02059(16) Uani 1 1 d . . . . .
C28 C 0.35164(9) 0.16868(8) 0.23712(5) 0.01288(12) Uani 1 1 d . . . . .
C29 C 0.42177(9) 0.25781(8) 0.21661(5) 0.01361(12) Uani 1 1 d . . . . .
C30 C 0.54939(10) 0.23186(10) 0.24141(6) 0.01929(15) Uani 1 1 d . . . . .
C31 C 0.61366(11) 0.31889(11) 0.21874(6) 0.02375(18) Uani 1 1 d . . . . .
C32 C 0.54949(11) 0.43381(11) 0.17115(6) 0.02341(18) Uani 1 1 d . . . . .
C33 C 0.42167(10) 0.46400(9) 0.14577(6) 0.01897(15) Uani 1 1 d . . . . .
C34 C 0.35906(9) 0.37552(8) 0.16823(5) 0.01375(12) Uani 1 1 d . . . . .
C35 C 0.16816(10) 0.50467(8) 0.09041(5) 0.01523(13) Uani 1 1 d . . . . .
C36 C 0.24820(12) 0.47831(11) 0.01264(6) 0.02352(18) Uani 1 1 d . . . . .
C37 C 0.01514(10) 0.52757(9) 0.09646(5) 0.01765(14) Uani 1 1 d . . . . .
H2A H 0.0163(15) -0.0673(14) 0.3686(8) 0.022(3) Uiso 1 1 d . . . . .
H2B H 0.1326(14) -0.0850(13) 0.4195(8) 0.021(3) Uiso 1 1 d . . . . .
H4A H 0.4456(15) -0.2677(14) 0.3194(8) 0.022(3) Uiso 1 1 d . . . . .
H4B H 0.3652(16) -0.2593(15) 0.4002(9) 0.029(4) Uiso 1 1 d . . . . .
H4C H 0.3900(17) -0.1380(16) 0.3515(9) 0.033(4) Uiso 1 1 d . . . . .
H5A H 0.1092(16) -0.2602(15) 0.3041(8) 0.030(4) Uiso 1 1 d . . . . .
H5B H 0.2178(16) -0.3393(15) 0.3611(9) 0.031(4) Uiso 1 1 d . . . . .
H5C H 0.2698(16) -0.3352(15) 0.2770(9) 0.029(4) Uiso 1 1 d . . . . .
H7 H -0.0405(14) 0.2876(13) 0.2621(7) 0.016(3) Uiso 1 1 d . . . . .
H8 H -0.0163(13) 0.4842(12) 0.2691(7) 0.011(3) Uiso 1 1 d . . . . .
H9A H 0.0606(14) 0.5065(13) 0.3751(7) 0.019(3) Uiso 1 1 d . . . . .
H9B H 0.1877(14) 0.3936(13) 0.3341(8) 0.020(3) Uiso 1 1 d . . . . .
H10 H 0.1639(13) 0.3150(12) 0.4624(7) 0.014(3) Uiso 1 1 d . . . . .
H11A H -0.0376(14) 0.2797(13) 0.5233(8) 0.020(3) Uiso 1 1 d . . . . .
H11B H -0.0821(15) 0.4335(15) 0.4920(8) 0.027(4) Uiso 1 1 d . . . . .
H12 H -0.2417(15) 0.3693(14) 0.4589(8) 0.026(4) Uiso 1 1 d . . . . .
H13A H -0.0847(14) 0.1399(14) 0.4491(8) 0.021(3) Uiso 1 1 d . . . . .
H13B H -0.1580(15) 0.2112(13) 0.3741(8) 0.023(3) Uiso 1 1 d . . . . .
H14A H 0.1613(14) 0.1103(14) 0.4491(8) 0.022(3) Uiso 1 1 d . . . . .
H14B H 0.2456(15) 0.1560(14) 0.3800(8) 0.021(3) Uiso 1 1 d . . . . .
H15A H -0.1973(14) 0.5441(14) 0.3749(8) 0.021(3) Uiso 1 1 d . . . . .
H15B H -0.2257(15) 0.4579(14) 0.3261(8) 0.023(3) Uiso 1 1 d . . . . .
H18 H 0.1223(14) -0.1658(13) 0.0463(7) 0.017(3) Uiso 1 1 d . . . . .
H19 H 0.3506(14) -0.2221(13) -0.0203(8) 0.020(3) Uiso 1 1 d . . . . .
H20 H 0.5268(14) -0.2102(13) 0.0349(8) 0.019(3) Uiso 1 1 d . . . . .
H22 H 0.0029(13) -0.0716(13) 0.2269(7) 0.016(3) Uiso 1 1 d . . . . .
H23A H -0.0876(15) 0.1021(15) 0.1283(8) 0.028(4) Uiso 1 1 d . . . . .
H23B H -0.1977(16) 0.0460(14) 0.1579(8) 0.027(4) Uiso 1 1 d . . . . .
H23C H -0.0980(15) 0.0109(14) 0.0821(8) 0.026(4) Uiso 1 1 d . . . . .
H24A H -0.0421(15) -0.2245(14) 0.1402(8) 0.022(3) Uiso 1 1 d . . . . .
H24B H -0.1214(15) -0.1923(14) 0.2208(8) 0.025(4) Uiso 1 1 d . . . . .
H24C H 0.0371(15) -0.2908(14) 0.2068(8) 0.024(3) Uiso 1 1 d . . . . .
H25 H 0.4809(13) -0.1091(12) 0.2126(7) 0.013(3) Uiso 1 1 d . . . . .
H26A H 0.6198(16) -0.0795(15) 0.0655(9) 0.032(4) Uiso 1 1 d . . . . .
H26B H 0.6467(17) -0.0441(16) 0.1357(9) 0.035(4) Uiso 1 1 d . . . . .
H26C H 0.5013(15) 0.0339(14) 0.1024(8) 0.023(3) Uiso 1 1 d . . . . .
H27A H 0.6088(14) -0.3409(14) 0.2121(8) 0.020(3) Uiso 1 1 d . . . . .
H27B H 0.7133(16) -0.2766(14) 0.2005(8) 0.028(4) Uiso 1 1 d . . . . .
H27C H 0.6885(16) -0.3153(15) 0.1336(8) 0.029(4) Uiso 1 1 d . . . . .
H28 H 0.4042(13) 0.0888(13) 0.2681(7) 0.016(3) Uiso 1 1 d . . . . .
H30 H 0.5933(15) 0.1480(14) 0.2737(8) 0.025(3) Uiso 1 1 d . . . . .
H31 H 0.6991(15) 0.3005(14) 0.2341(8) 0.025(3) Uiso 1 1 d . . . . .
H32 H 0.5947(16) 0.4943(16) 0.1524(9) 0.035(4) Uiso 1 1 d . . . . .
H33 H 0.3794(15) 0.5422(15) 0.1131(8) 0.026(4) Uiso 1 1 d . . . . .
H35 H 0.1722(13) 0.5808(12) 0.1047(7) 0.014(3) Uiso 1 1 d . . . . .
H36A H 0.3394(16) 0.4631(15) 0.0118(8) 0.027(4) Uiso 1 1 d . . . . .
H36B H 0.2057(15) 0.5542(14) -0.0241(8) 0.024(3) Uiso 1 1 d . . . . .
H36C H 0.2446(15) 0.3995(15) -0.0001(8) 0.026(4) Uiso 1 1 d . . . . .
H37A H 0.0070(14) 0.4587(14) 0.0802(8) 0.022(3) Uiso 1 1 d . . . . .
H37B H -0.0326(14) 0.6076(14) 0.0652(8) 0.022(3) Uiso 1 1 d . . . . .
H37C H -0.0295(16) 0.5363(15) 0.1469(9) 0.029(4) Uiso 1 1 d . . . . .
O5 O 0.38770(8) 0.25318(8) 0.53123(4) 0.02531(14) Uani 1 1 d . . . . .
C38 C 0.27946(17) 0.15026(15) 0.63340(8) 0.0390(3) Uani 1 1 d . . . . .
C39 C 0.38492(13) 0.13055(11) 0.56303(7) 0.0282(2) Uani 1 1 d . . . . .
C40 C 0.48044(14) 0.24729(13) 0.46266(7) 0.0305(2) Uani 1 1 d . . . . .
C41 C 0.46328(17) 0.38377(15) 0.42946(9) 0.0373(3) Uani 1 1 d . . . . .
H38A H 0.1845(18) 0.2170(17) 0.6222(9) 0.040(4) Uiso 1 1 d . . . . .
H38B H 0.312(2) 0.179(2) 0.6707(12) 0.059(6) Uiso 1 1 d . . . . .
H38C H 0.269(2) 0.065(2) 0.6532(12) 0.063(6) Uiso 1 1 d . . . . .
H39A H 0.4795(15) 0.0652(14) 0.5741(8) 0.025(3) Uiso 1 1 d . . . . .
H39B H 0.3575(16) 0.0968(15) 0.5272(9) 0.032(4) Uiso 1 1 d . . . . .
H40A H 0.4593(19) 0.2038(18) 0.4269(10) 0.047(5) Uiso 1 1 d . . . . .
H40B H 0.5757(18) 0.1890(17) 0.4725(9) 0.037(4) Uiso 1 1 d . . . . .
H41A H 0.5192(18) 0.3807(16) 0.3837(10) 0.039(4) Uiso 1 1 d . . . . .
H41B H 0.4804(19) 0.4241(18) 0.4639(10) 0.048(5) Uiso 1 1 d . . . . .
H41C H 0.372(2) 0.4307(17) 0.4168(10) 0.043(5) Uiso 1 1 d . . . . .


_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 O1 2.3196(6) . ?
Ru1 O2 2.3185(6) . ?
Ru1 O3 2.2233(6) . ?
Ru1 C1 1.9574(8) . ?
Ru1 C7 2.0641(8) . ?
Ru1 C28 1.8508(8) . ?
O1 C34 1.3771(10) . ?
O1 C35 1.4704(10) . ?
O2 N3 1.2742(10) . ?
O3 N3 1.2747(10) . ?
O4 N3 1.2232(9) . ?
N1 C1 1.3468(10) . ?
N1 C2 1.4576(11) . ?
N1 C6 1.4561(10) . ?
N2 C1 1.3592(10) . ?
N2 C3 1.5067(10) . ?
N2 C16 1.4409(10) . ?
C2 C3 1.5360(12) . ?
C2 H2A 0.994(14) . ?
C2 H2B 0.981(14) . ?
C3 C4 1.5294(13) . ?
C3 C5 1.5188(12) . ?
C4 H4A 0.911(14) . ?
C4 H4B 0.990(15) . ?
C4 H4C 0.959(16) . ?
C5 H5A 0.971(15) . ?
C5 H5B 0.932(16) . ?
C5 H5C 0.941(15) . ?
C6 C7 1.5377(11) . ?
C6 C13 1.5363(12) . ?
C6 C14 1.5408(12) . ?
C7 C8 1.5368(11) . ?
C7 H7 0.998(13) . ?
C8 C9 1.5336(13) . ?
C8 C15 1.5463(13) . ?
C8 H8 0.958(12) . ?
C9 C10 1.5344(13) . ?
C9 H9A 0.999(13) . ?
C9 H9B 0.976(14) . ?
C10 C11 1.5333(14) . ?
C10 C14 1.5352(12) . ?
C10 H10 0.956(13) . ?
C11 C12 1.5315(15) . ?
C11 H11A 1.005(14) . ?
C11 H11B 0.954(15) . ?
C12 C13 1.5441(13) . ?
C12 C15 1.5340(14) . ?
C12 H12 0.971(14) . ?
C13 H13A 1.009(14) . ?
C13 H13B 0.955(14) . ?
C14 H14A 0.968(14) . ?
C14 H14B 0.942(14) . ?
C15 H15A 1.018(14) . ?
C15 H15B 0.998(14) . ?
C16 C17 1.4137(10) . ?
C16 C21 1.4065(11) . ?
C17 C18 1.3983(11) . ?
C17 C22 1.5213(11) . ?
C18 C19 1.3881(12) . ?
C18 H18 0.910(13) . ?
C19 C20 1.3868(12) . ?
C19 H19 0.946(14) . ?
C20 C21 1.3977(11) . ?
C20 H20 0.962(13) . ?
C21 C25 1.5176(11) . ?
C22 C23 1.5328(13) . ?
C22 C24 1.5359(12) . ?
C22 H22 0.975(13) . ?
C23 H23A 0.929(15) . ?
C23 H23B 0.968(15) . ?
C23 H23C 0.970(15) . ?
C24 H24A 0.933(14) . ?
C24 H24B 0.976(14) . ?
C24 H24C 0.961(14) . ?
C25 C26 1.5297(13) . ?
C25 C27 1.5370(13) . ?
C25 H25 0.978(12) . ?
C26 H26A 0.941(16) . ?
C26 H26B 0.953(16) . ?
C26 H26C 0.946(15) . ?
C27 H27A 0.952(14) . ?
C27 H27B 0.946(16) . ?
C27 H27C 0.944(15) . ?
C28 C29 1.4563(11) . ?
C28 H28 0.963(13) . ?
C29 C30 1.3996(12) . ?
C29 C34 1.4083(12) . ?
C30 C31 1.3896(14) . ?
C30 H30 0.982(15) . ?
C31 C32 1.3844(16) . ?
C31 H31 0.923(15) . ?
C32 C33 1.3938(14) . ?
C32 H32 0.974(16) . ?
C33 C34 1.3909(12) . ?
C33 H33 0.942(15) . ?
C35 C36 1.5134(13) . ?
C35 C37 1.5054(13) . ?
C35 H35 0.980(13) . ?
C36 H36A 0.899(15) . ?
C36 H36B 0.969(14) . ?
C36 H36C 0.995(15) . ?
C37 H37A 0.942(14) . ?
C37 H37B 0.953(14) . ?
C37 H37C 0.949(15) . ?
O5 C39 1.4103(15) . ?
O5 C40 1.4176(14) . ?
C38 C39 1.5034(19) . ?
C38 H38A 0.988(17) . ?
C38 H38B 0.99(2) . ?
C38 H38C 1.02(2) . ?
C39 H39A 0.980(14) . ?
C39 H39B 0.973(16) . ?
C40 C41 1.494(2) . ?
C40 H40A 1.010(18) . ?
C40 H40B 0.961(17) . ?
C41 H41A 0.918(17) . ?
C41 H41B 0.942(19) . ?
C41 H41C 0.921(18) . ?

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
O2 Ru1 O1 97.97(2) . . ?
O3 Ru1 O1 86.96(2) . . ?
O3 Ru1 O2 56.48(2) . . ?
C1 Ru1 O1 167.84(3) . . ?
C1 Ru1 O2 94.16(3) . . ?
C1 Ru1 O3 100.61(3) . . ?
C1 Ru1 C7 78.99(3) . . ?
C7 Ru1 O1 99.06(3) . . ?
C7 Ru1 O2 94.36(3) . . ?
C7 Ru1 O3 150.83(3) . . ?
C28 Ru1 O1 78.05(3) . . ?
C28 Ru1 O2 165.12(3) . . ?
C28 Ru1 O3 108.75(3) . . ?
C28 Ru1 C1 90.43(3) . . ?
C28 Ru1 C7 100.42(3) . . ?
C34 O1 Ru1 109.83(5) . . ?
C34 O1 C35 117.79(6) . . ?
C35 O1 Ru1 131.68(5) . . ?
N3 O2 Ru1 91.97(5) . . ?
N3 O3 Ru1 96.42(5) . . ?
C1 N1 C2 113.25(7) . . ?
C1 N1 C6 119.15(7) . . ?
C6 N1 C2 127.55(7) . . ?
C1 N2 C3 110.64(6) . . ?
C1 N2 C16 123.96(6) . . ?
C16 N2 C3 125.02(6) . . ?
O2 N3 O3 115.08(7) . . ?
O4 N3 O2 122.62(8) . . ?
O4 N3 O3 122.29(8) . . ?
N1 C1 Ru1 117.34(5) . . ?
N1 C1 N2 107.53(6) . . ?
N2 C1 Ru1 134.72(6) . . ?
N1 C2 C3 101.77(6) . . ?
N1 C2 H2A 107.9(8) . . ?
N1 C2 H2B 111.9(8) . . ?
C3 C2 H2A 114.0(8) . . ?
C3 C2 H2B 111.9(8) . . ?
H2A C2 H2B 109.2(11) . . ?
N2 C3 C2 100.15(6) . . ?
N2 C3 C4 109.42(7) . . ?
N2 C3 C5 114.04(7) . . ?
C4 C3 C2 109.43(8) . . ?
C5 C3 C2 113.49(7) . . ?
C5 C3 C4 109.89(8) . . ?
C3 C4 H4A 111.4(9) . . ?
C3 C4 H4B 107.8(9) . . ?
C3 C4 H4C 110.9(9) . . ?
H4A C4 H4B 108.7(12) . . ?
H4A C4 H4C 110.0(13) . . ?
H4B C4 H4C 108.0(13) . . ?
C3 C5 H5A 111.4(9) . . ?
C3 C5 H5B 107.8(10) . . ?
C3 C5 H5C 111.4(9) . . ?
H5A C5 H5B 109.1(13) . . ?
H5A C5 H5C 108.6(13) . . ?
H5B C5 H5C 108.5(13) . . ?
N1 C6 C7 104.63(6) . . ?
N1 C6 C13 112.65(7) . . ?
N1 C6 C14 110.22(7) . . ?
C7 C6 C14 111.66(7) . . ?
C13 C6 C7 109.16(7) . . ?
C13 C6 C14 108.53(7) . . ?
Ru1 C7 H7 91.5(7) . . ?
C6 C7 Ru1 111.49(5) . . ?
C6 C7 H7 106.4(7) . . ?
C8 C7 Ru1 127.21(6) . . ?
C8 C7 C6 108.60(6) . . ?
C8 C7 H7 108.6(7) . . ?
C7 C8 C15 107.39(7) . . ?
C7 C8 H8 109.3(7) . . ?
C9 C8 C7 111.75(7) . . ?
C9 C8 C15 109.20(7) . . ?
C9 C8 H8 108.8(7) . . ?
C15 C8 H8 110.4(7) . . ?
C8 C9 C10 109.72(7) . . ?
C8 C9 H9A 109.8(8) . . ?
C8 C9 H9B 111.8(8) . . ?
C10 C9 H9A 111.0(8) . . ?
C10 C9 H9B 108.1(8) . . ?
H9A C9 H9B 106.4(11) . . ?
C9 C10 C14 108.40(7) . . ?
C9 C10 H10 109.3(8) . . ?
C11 C10 C9 110.33(8) . . ?
C11 C10 C14 108.67(8) . . ?
C11 C10 H10 109.8(7) . . ?
C14 C10 H10 110.3(8) . . ?
C10 C11 H11A 107.9(8) . . ?
C10 C11 H11B 108.9(9) . . ?
C12 C11 C10 109.74(7) . . ?
C12 C11 H11A 110.6(8) . . ?
C12 C11 H11B 109.1(9) . . ?
H11A C11 H11B 110.6(12) . . ?
C11 C12 C13 109.88(8) . . ?
C11 C12 C15 108.65(8) . . ?
C11 C12 H12 108.2(9) . . ?
C13 C12 H12 109.5(9) . . ?
C15 C12 C13 110.36(7) . . ?
C15 C12 H12 110.2(9) . . ?
C6 C13 C12 108.24(7) . . ?
C6 C13 H13A 108.8(8) . . ?
C6 C13 H13B 108.9(8) . . ?
C12 C13 H13A 112.2(8) . . ?
C12 C13 H13B 109.9(8) . . ?
H13A C13 H13B 108.7(11) . . ?
C6 C14 H14A 107.5(8) . . ?
C6 C14 H14B 109.9(8) . . ?
C10 C14 C6 110.20(7) . . ?
C10 C14 H14A 112.7(8) . . ?
C10 C14 H14B 110.2(9) . . ?
H14A C14 H14B 106.2(11) . . ?
C8 C15 H15A 109.9(8) . . ?
C8 C15 H15B 107.9(8) . . ?
C12 C15 C8 109.81(8) . . ?
C12 C15 H15A 111.0(8) . . ?
C12 C15 H15B 111.9(8) . . ?
H15A C15 H15B 106.2(11) . . ?
C17 C16 N2 118.65(7) . . ?
C21 C16 N2 120.15(7) . . ?
C21 C16 C17 121.18(7) . . ?
C16 C17 C22 123.66(7) . . ?
C18 C17 C16 118.32(7) . . ?
C18 C17 C22 118.01(7) . . ?
C17 C18 H18 117.0(8) . . ?
C19 C18 C17 121.05(7) . . ?
C19 C18 H18 121.9(8) . . ?
C18 C19 H19 119.9(8) . . ?
C20 C19 C18 119.84(7) . . ?
C20 C19 H19 120.3(8) . . ?
C19 C20 C21 121.39(7) . . ?
C19 C20 H20 121.0(8) . . ?
C21 C20 H20 117.6(8) . . ?
C16 C21 C25 123.05(7) . . ?
C20 C21 C16 118.21(7) . . ?
C20 C21 C25 118.71(7) . . ?
C17 C22 C23 112.19(7) . . ?
C17 C22 C24 111.29(7) . . ?
C17 C22 H22 106.8(7) . . ?
C23 C22 C24 107.88(7) . . ?
C23 C22 H22 109.7(8) . . ?
C24 C22 H22 108.9(8) . . ?
C22 C23 H23A 112.2(9) . . ?
C22 C23 H23B 111.1(9) . . ?
C22 C23 H23C 112.0(9) . . ?
H23A C23 H23B 106.6(12) . . ?
H23A C23 H23C 106.8(12) . . ?
H23B C23 H23C 107.8(12) . . ?
C22 C24 H24A 111.6(9) . . ?
C22 C24 H24B 109.9(8) . . ?
C22 C24 H24C 113.7(9) . . ?
H24A C24 H24B 110.5(12) . . ?
H24A C24 H24C 103.9(12) . . ?
H24B C24 H24C 107.0(12) . . ?
C21 C25 C26 111.65(7) . . ?
C21 C25 C27 110.76(7) . . ?
C21 C25 H25 108.7(7) . . ?
C26 C25 C27 110.33(7) . . ?
C26 C25 H25 107.2(7) . . ?
C27 C25 H25 108.0(7) . . ?
C25 C26 H26A 111.1(10) . . ?
C25 C26 H26B 108.5(10) . . ?
C25 C26 H26C 109.7(9) . . ?
H26A C26 H26B 108.7(13) . . ?
H26A C26 H26C 106.9(13) . . ?
H26B C26 H26C 112.0(13) . . ?
C25 C27 H27A 111.9(8) . . ?
C25 C27 H27B 111.3(9) . . ?
C25 C27 H27C 111.4(9) . . ?
H27A C27 H27B 108.2(12) . . ?
H27A C27 H27C 109.4(12) . . ?
H27B C27 H27C 104.3(12) . . ?
Ru1 C28 H28 127.1(8) . . ?
C29 C28 Ru1 120.10(6) . . ?
C29 C28 H28 112.7(8) . . ?
C30 C29 C28 123.54(8) . . ?
C30 C29 C34 118.18(8) . . ?
C34 C29 C28 118.27(7) . . ?
C29 C30 H30 117.1(9) . . ?
C31 C30 C29 121.25(9) . . ?
C31 C30 H30 121.6(9) . . ?
C30 C31 H31 121.1(9) . . ?
C32 C31 C30 119.26(9) . . ?
C32 C31 H31 119.6(9) . . ?
C31 C32 C33 121.31(9) . . ?
C31 C32 H32 120.8(9) . . ?
C33 C32 H32 117.8(9) . . ?
C32 C33 H33 120.5(9) . . ?
C34 C33 C32 118.92(9) . . ?
C34 C33 H33 120.5(9) . . ?
O1 C34 C29 113.67(7) . . ?
O1 C34 C33 125.24(8) . . ?
C33 C34 C29 121.09(8) . . ?
O1 C35 C36 110.12(7) . . ?
O1 C35 C37 107.18(7) . . ?
O1 C35 H35 106.7(7) . . ?
C36 C35 H35 110.7(7) . . ?
C37 C35 C36 112.89(8) . . ?
C37 C35 H35 109.0(7) . . ?
C35 C36 H36A 110.0(9) . . ?
C35 C36 H36B 109.6(8) . . ?
C35 C36 H36C 109.3(8) . . ?
H36A C36 H36B 108.7(12) . . ?
H36A C36 H36C 109.0(13) . . ?
H36B C36 H36C 110.1(12) . . ?
C35 C37 H37A 111.3(8) . . ?
C35 C37 H37B 108.4(8) . . ?
C35 C37 H37C 110.6(9) . . ?
H37A C37 H37B 108.6(12) . . ?
H37A C37 H37C 109.6(12) . . ?
H37B C37 H37C 108.3(12) . . ?
C39 O5 C40 112.96(9) . . ?
C39 C38 H38A 111.0(10) . . ?
C39 C38 H38B 109.7(12) . . ?
C39 C38 H38C 108.2(12) . . ?
H38A C38 H38B 109.3(15) . . ?
H38A C38 H38C 106.3(15) . . ?
H38B C38 H38C 112.2(16) . . ?
O5 C39 C38 108.02(10) . . ?
O5 C39 H39A 110.9(9) . . ?
O5 C39 H39B 110.0(9) . . ?
C38 C39 H39A 111.2(8) . . ?
C38 C39 H39B 110.3(9) . . ?
H39A C39 H39B 106.4(12) . . ?
O5 C40 C41 108.64(10) . . ?
O5 C40 H40A 110.1(10) . . ?
O5 C40 H40B 108.9(10) . . ?
C41 C40 H40A 111.5(10) . . ?
C41 C40 H40B 113.5(10) . . ?
H40A C40 H40B 104.2(14) . . ?
C40 C41 H41A 108.8(11) . . ?
C40 C41 H41B 110.6(11) . . ?
C40 C41 H41C 108.2(11) . . ?
H41A C41 H41B 114.6(15) . . ?
H41A C41 H41C 103.3(15) . . ?
H41B C41 H41C 110.9(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C34 C29 -2.35(8) . . . . ?
Ru1 O1 C34 C33 177.71(7) . . . . ?
Ru1 O1 C35 C36 -93.42(9) . . . . ?
Ru1 O1 C35 C37 29.73(10) . . . . ?
Ru1 O2 N3 O3 -2.10(7) . . . . ?
Ru1 O2 N3 O4 177.89(7) . . . . ?
Ru1 O3 N3 O2 2.20(7) . . . . ?
Ru1 O3 N3 O4 -177.79(7) . . . . ?
Ru1 C7 C8 C9 -81.27(9) . . . . ?
Ru1 C7 C8 C15 158.99(6) . . . . ?
Ru1 C28 C29 C30 -177.30(7) . . . . ?
Ru1 C28 C29 C34 1.64(11) . . . . ?
O1 Ru1 C28 C29 -2.17(6) . . . . ?
O2 Ru1 C28 C29 73.67(14) . . . . ?
O3 Ru1 C28 C29 80.42(7) . . . . ?
N1 C2 C3 N2 -23.66(8) . . . . ?
N1 C2 C3 C4 91.26(8) . . . . ?
N1 C2 C3 C5 -145.60(7) . . . . ?
N1 C6 C7 Ru1 -29.91(8) . . . . ?
N1 C6 C7 C8 -174.82(7) . . . . ?
N1 C6 C13 C12 -176.62(7) . . . . ?
N1 C6 C14 C10 174.52(7) . . . . ?
N2 C16 C17 C18 178.84(7) . . . . ?
N2 C16 C17 C22 -1.04(11) . . . . ?
N2 C16 C21 C20 -178.59(7) . . . . ?
N2 C16 C21 C25 -0.50(11) . . . . ?
C1 Ru1 C28 C29 -178.22(7) . . . . ?
C1 N1 C2 C3 18.27(10) . . . . ?
C1 N1 C6 C7 19.46(10) . . . . ?
C1 N1 C6 C13 137.91(8) . . . . ?
C1 N1 C6 C14 -100.71(9) . . . . ?
C1 N2 C3 C2 24.25(8) . . . . ?
C1 N2 C3 C4 -90.67(8) . . . . ?
C1 N2 C3 C5 145.80(8) . . . . ?
C1 N2 C16 C17 -86.69(9) . . . . ?
C1 N2 C16 C21 91.83(9) . . . . ?
C2 N1 C1 Ru1 -177.07(6) . . . . ?
C2 N1 C1 N2 -3.30(10) . . . . ?
C2 N1 C6 C7 -163.04(8) . . . . ?
C2 N1 C6 C13 -44.59(12) . . . . ?
C2 N1 C6 C14 76.79(11) . . . . ?
C3 N2 C1 Ru1 158.06(6) . . . . ?
C3 N2 C1 N1 -14.15(9) . . . . ?
C3 N2 C16 C17 85.55(9) . . . . ?
C3 N2 C16 C21 -95.93(9) . . . . ?
C6 N1 C1 Ru1 0.78(10) . . . . ?
C6 N1 C1 N2 174.55(7) . . . . ?
C6 N1 C2 C3 -159.36(8) . . . . ?
C6 C7 C8 C9 56.54(9) . . . . ?
C6 C7 C8 C15 -63.20(9) . . . . ?
C7 Ru1 C28 C29 -99.33(7) . . . . ?
C7 C6 C13 C12 -60.85(9) . . . . ?
C7 C6 C14 C10 58.68(9) . . . . ?
C7 C8 C9 C10 -60.14(9) . . . . ?
C7 C8 C15 C12 60.97(9) . . . . ?
C8 C9 C10 C11 -58.57(9) . . . . ?
C8 C9 C10 C14 60.32(10) . . . . ?
C9 C8 C15 C12 -60.38(9) . . . . ?
C9 C10 C11 C12 59.55(10) . . . . ?
C9 C10 C14 C6 -59.74(10) . . . . ?
C10 C11 C12 C13 60.50(10) . . . . ?
C10 C11 C12 C15 -60.33(10) . . . . ?
C11 C10 C14 C6 60.19(9) . . . . ?
C11 C12 C13 C6 -61.17(10) . . . . ?
C11 C12 C15 C8 61.02(9) . . . . ?
C13 C6 C7 Ru1 -150.71(5) . . . . ?
C13 C6 C7 C8 64.38(8) . . . . ?
C13 C6 C14 C10 -61.68(9) . . . . ?
C13 C12 C15 C8 -59.52(10) . . . . ?
C14 C6 C7 Ru1 89.30(7) . . . . ?
C14 C6 C7 C8 -55.61(9) . . . . ?
C14 C6 C13 C12 61.05(9) . . . . ?
C14 C10 C11 C12 -59.17(10) . . . . ?
C15 C8 C9 C10 58.53(9) . . . . ?
C15 C12 C13 C6 58.63(10) . . . . ?
C16 N2 C1 Ru1 -28.73(12) . . . . ?
C16 N2 C1 N1 159.07(7) . . . . ?
C16 N2 C3 C2 -148.87(7) . . . . ?
C16 N2 C3 C4 96.21(9) . . . . ?
C16 N2 C3 C5 -27.32(11) . . . . ?
C16 C17 C18 C19 -0.30(12) . . . . ?
C16 C17 C22 C23 117.59(9) . . . . ?
C16 C17 C22 C24 -121.43(8) . . . . ?
C16 C21 C25 C26 -121.11(9) . . . . ?
C16 C21 C25 C27 115.51(9) . . . . ?
C17 C16 C21 C20 -0.11(11) . . . . ?
C17 C16 C21 C25 177.98(7) . . . . ?
C17 C18 C19 C20 0.04(13) . . . . ?
C18 C17 C22 C23 -62.29(10) . . . . ?
C18 C17 C22 C24 58.69(10) . . . . ?
C18 C19 C20 C21 0.21(13) . . . . ?
C19 C20 C21 C16 -0.17(12) . . . . ?
C19 C20 C21 C25 -178.34(8) . . . . ?
C20 C21 C25 C26 56.97(10) . . . . ?
C20 C21 C25 C27 -66.40(10) . . . . ?
C21 C16 C17 C18 0.34(11) . . . . ?
C21 C16 C17 C22 -179.54(7) . . . . ?
C22 C17 C18 C19 179.59(8) . . . . ?
C28 C29 C30 C31 178.47(9) . . . . ?
C28 C29 C34 O1 0.87(11) . . . . ?
C28 C29 C34 C33 -179.19(8) . . . . ?
C29 C30 C31 C32 0.48(16) . . . . ?
C30 C29 C34 O1 179.87(8) . . . . ?
C30 C29 C34 C33 -0.19(13) . . . . ?
C30 C31 C32 C33 0.17(16) . . . . ?
C31 C32 C33 C34 -0.81(15) . . . . ?
C32 C33 C34 O1 -179.25(9) . . . . ?
C32 C33 C34 C29 0.82(14) . . . . ?
C34 O1 C35 C36 75.88(9) . . . . ?
C34 O1 C35 C37 -160.97(7) . . . . ?
C34 C29 C30 C31 -0.47(14) . . . . ?
C35 O1 C34 C29 -173.87(7) . . . . ?
C35 O1 C34 C33 6.19(12) . . . . ?
C39 O5 C40 C41 173.68(10) . . . . ?
C40 O5 C39 C38 -177.88(11) . . . . ?

