#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:48:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006174
loop_
_publ_author_name
'Constable, Edwin C.'
'Dunphy, Emma L.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Schaper, Frank'
'Batten, Stuart R.'
_publ_section_title
;
 Expanded ligands: bis(2,2':6',2''-terpyridine carboxylic
 acid)ruthenium(ii) complexes as metallosupramolecular analogues of
 dicarboxylic acids.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4323
_journal_page_last               4332
_journal_paper_doi               10.1039/b709557k
_journal_year                    2007
_chemical_formula_moiety         '2(C46 H34 N6 O4 Ru), 8(H2 O), 4(Cl)'
_chemical_formula_sum            'C92 H84 Cl4 N12 O16 Ru2'
_chemical_formula_weight         1957.70
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-18
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 106.393(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.775(4)
_cell_length_b                   8.8662(13)
_cell_length_c                   25.857(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     8747.9(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            234385
_diffrn_reflns_theta_full        28.504
_diffrn_reflns_theta_max         28.504
_diffrn_reflns_theta_min         3.009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       plate
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.003795
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.01 0.155E-01 2.23
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0576
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0388
_reflns_limit_h_max              53
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -11
_reflns_limit_l_max              33
_reflns_limit_l_min              -34
_reflns_number_gt                11491
_reflns_number_total             22134
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3903(3)
_oxford_structure_analysis_title '8240939 fs153_173k'
_cod_data_source_file            b709557k.txt
_cod_data_source_block           fs153_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8747.7(20)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7006174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.368209(6) 0.60624(3) 0.881371(10) 0.0202 1.0000 Uani . . . . . .
Ru2 Ru 0.121532(6) 0.91212(3) 0.637713(10) 0.0220 1.0000 Uani . . . . . .
N1 N 0.38633(7) 0.7023(3) 0.95697(11) 0.0247 1.0000 Uani . . . . . .
N2 N 0.41910(6) 0.6085(3) 0.89083(10) 0.0222 1.0000 Uani . . . . . .
N3 N 0.37022(7) 0.5112(3) 0.80943(11) 0.0235 1.0000 Uani . . . . . .
N4 N 0.36156(6) 0.3942(3) 0.91036(10) 0.0232 1.0000 Uani . . . . . .
N5 N 0.31741(6) 0.6073(3) 0.87304(10) 0.0210 1.0000 Uani . . . . . .
N6 N 0.35442(6) 0.8158(3) 0.84669(10) 0.0223 1.0000 Uani . . . . . .
N7 N 0.13587(7) 0.7050(3) 0.67493(10) 0.0239 1.0000 Uani . . . . . .
N8 N 0.17303(7) 0.9198(3) 0.65376(10) 0.0230 1.0000 Uani . . . . . .
N9 N 0.12838(7) 1.1265(3) 0.61077(10) 0.0247 1.0000 Uani . . . . . .
N10 N 0.11361(7) 1.0069(3) 0.70597(11) 0.0247 1.0000 Uani . . . . . .
N11 N 0.07002(7) 0.9038(3) 0.62001(11) 0.0246 1.0000 Uani . . . . . .
N12 N 0.10880(7) 0.8155(3) 0.56196(11) 0.0266 1.0000 Uani . . . . . .
C1 C 0.36744(9) 0.7507(4) 0.98916(13) 0.0283 1.0000 Uani . . . . . .
C2 C 0.38226(10) 0.8247(4) 1.03711(14) 0.0335 1.0000 Uani . . . . . .
C3 C 0.41779(10) 0.8485(4) 1.05328(14) 0.0344 1.0000 Uani . . . . . .
C4 C 0.43801(9) 0.7975(4) 1.02117(14) 0.0312 1.0000 Uani . . . . . .
C5 C 0.42191(8) 0.7250(3) 0.97327(13) 0.0241 1.0000 Uani . . . . . .
C6 C 0.44094(8) 0.6697(3) 0.93589(13) 0.0248 1.0000 Uani . . . . . .
C7 C 0.47657(8) 0.6754(4) 0.94231(14) 0.0287 1.0000 Uani . . . . . .
C8 C 0.48986(8) 0.6168(4) 0.90197(14) 0.0286 1.0000 Uani . . . . . .
C9 C 0.46711(8) 0.5532(4) 0.85618(14) 0.0284 1.0000 Uani . . . . . .
C10 C 0.43147(8) 0.5519(4) 0.85098(13) 0.0247 1.0000 Uani . . . . . .
C11 C 0.40354(8) 0.4944(3) 0.80516(13) 0.0240 1.0000 Uani . . . . . .
C12 C 0.40972(8) 0.4277(4) 0.76026(14) 0.0315 1.0000 Uani . . . . . .
C13 C 0.38140(9) 0.3804(4) 0.71817(14) 0.0331 1.0000 Uani . . . . . .
C14 C 0.34799(9) 0.4007(4) 0.72245(13) 0.0307 1.0000 Uani . . . . . .
C15 C 0.34333(8) 0.4655(3) 0.76859(13) 0.0262 1.0000 Uani . . . . . .
C16 C 0.38576(8) 0.2858(4) 0.92633(13) 0.0256 1.0000 Uani . . . . . .
C17 C 0.37771(9) 0.1445(4) 0.94187(14) 0.0301 1.0000 Uani . . . . . .
C18 C 0.34342(9) 0.1130(4) 0.94119(14) 0.0320 1.0000 Uani . . . . . .
C19 C 0.31819(8) 0.2232(4) 0.92388(13) 0.0271 1.0000 Uani . . . . . .
C20 C 0.32753(8) 0.3632(3) 0.90894(12) 0.0231 1.0000 Uani . . . . . .
C21 C 0.30243(8) 0.4868(3) 0.88892(12) 0.0226 1.0000 Uani . . . . . .
C22 C 0.26703(8) 0.4861(4) 0.88504(13) 0.0259 1.0000 Uani . . . . . .
C23 C 0.24626(8) 0.6115(3) 0.86400(12) 0.0235 1.0000 Uani . . . . . .
C24 C 0.26257(8) 0.7348(3) 0.84742(13) 0.0251 1.0000 Uani . . . . . .
C25 C 0.29819(8) 0.7300(3) 0.85208(12) 0.0220 1.0000 Uani . . . . . .
C26 C 0.31960(8) 0.8483(3) 0.83666(12) 0.0230 1.0000 Uani . . . . . .
C27 C 0.30596(9) 0.9840(4) 0.81275(14) 0.0286 1.0000 Uani . . . . . .
C28 C 0.32770(9) 1.0872(4) 0.79875(14) 0.0317 1.0000 Uani . . . . . .
C29 C 0.36295(9) 1.0540(4) 0.80896(14) 0.0312 1.0000 Uani . . . . . .
C30 C 0.37531(8) 0.9174(4) 0.83284(13) 0.0272 1.0000 Uani . . . . . .
C31 C 0.52799(8) 0.6206(4) 0.90729(14) 0.0295 1.0000 Uani . . . . . .
C32 C 0.54331(9) 0.4980(4) 0.88901(15) 0.0328 1.0000 Uani . . . . . .
C33 C 0.57872(9) 0.4984(4) 0.89341(15) 0.0337 1.0000 Uani . . . . . .
C34 C 0.59911(8) 0.6216(4) 0.91476(13) 0.0304 1.0000 Uani . . . . . .
C35 C 0.58380(9) 0.7468(4) 0.93183(15) 0.0351 1.0000 Uani . . . . . .
C36 C 0.54833(9) 0.7449(4) 0.92877(15) 0.0339 1.0000 Uani . . . . . .
C37 C 0.63744(8) 0.6127(5) 0.92119(14) 0.0354 1.0000 Uani . . . . . .
C38 C 0.69160(9) 0.7389(6) 0.94590(18) 0.0520 1.0000 Uani . . . . . .
C39 C 0.20807(7) 0.6113(3) 0.85854(12) 0.0235 1.0000 Uani . . . . . .
C40 C 0.19187(8) 0.4844(4) 0.87316(14) 0.0298 1.0000 Uani . . . . . .
C41 C 0.15605(8) 0.4812(4) 0.86537(14) 0.0289 1.0000 Uani . . . . . .
C42 C 0.13516(7) 0.6028(4) 0.84225(12) 0.0248 1.0000 Uani . . . . . .
C43 C 0.15113(8) 0.7304(4) 0.82954(15) 0.0318 1.0000 Uani . . . . . .
C44 C 0.18714(9) 0.7351(4) 0.83752(15) 0.0324 1.0000 Uani . . . . . .
C45 C 0.09639(8) 0.5888(4) 0.82978(13) 0.0263 1.0000 Uani . . . . . .
C46 C 0.04205(9) 0.7023(5) 0.78857(18) 0.0427 1.0000 Uani . . . . . .
C47 C 0.11466(8) 0.6011(4) 0.68704(13) 0.0271 1.0000 Uani . . . . . .
C48 C 0.12734(9) 0.4691(4) 0.71407(14) 0.0324 1.0000 Uani . . . . . .
C49 C 0.16307(9) 0.4426(4) 0.72968(14) 0.0309 1.0000 Uani . . . . . .
C50 C 0.18518(9) 0.5490(3) 0.71763(14) 0.0281 1.0000 Uani . . . . . .
C51 C 0.17115(8) 0.6786(3) 0.69001(13) 0.0245 1.0000 Uani . . . . . .
C52 C 0.19270(8) 0.7994(3) 0.67623(13) 0.0246 1.0000 Uani . . . . . .
C53 C 0.22841(8) 0.7970(4) 0.68337(13) 0.0268 1.0000 Uani . . . . . .
C54 C 0.24477(8) 0.9222(3) 0.66750(12) 0.0230 1.0000 Uani . . . . . .
C55 C 0.22388(8) 1.0479(3) 0.64664(13) 0.0257 1.0000 Uani . . . . . .
C56 C 0.18828(8) 1.0437(3) 0.63981(13) 0.0235 1.0000 Uani . . . . . .
C57 C 0.16259(8) 1.1630(3) 0.61742(12) 0.0234 1.0000 Uani . . . . . .
C58 C 0.17228(9) 1.3058(4) 0.60526(14) 0.0289 1.0000 Uani . . . . . .
C59 C 0.14665(9) 1.4131(4) 0.58595(14) 0.0331 1.0000 Uani . . . . . .
C60 C 0.11222(9) 1.3767(4) 0.57947(15) 0.0321 1.0000 Uani . . . . . .
C61 C 0.10379(9) 1.2325(4) 0.59242(13) 0.0283 1.0000 Uani . . . . . .
C62 C 0.13839(9) 1.0577(3) 0.74917(13) 0.0273 1.0000 Uani . . . . . .
C63 C 0.12989(9) 1.1284(4) 0.79159(14) 0.0311 1.0000 Uani . . . . . .
C64 C 0.09488(10) 1.1509(4) 0.78899(15) 0.0332 1.0000 Uani . . . . . .
C65 C 0.06940(9) 1.0977(4) 0.74509(14) 0.0308 1.0000 Uani . . . . . .
C66 C 0.07910(8) 1.0246(3) 0.70379(13) 0.0263 1.0000 Uani . . . . . .
C67 C 0.05404(8) 0.9632(3) 0.65548(13) 0.0248 1.0000 Uani . . . . . .
C68 C 0.01782(9) 0.9586(4) 0.64407(14) 0.0296 1.0000 Uani . . . . . .
C69 C -0.00202(8) 0.8907(4) 0.59672(14) 0.0284 1.0000 Uani . . . . . .
C70 C 0.01512(8) 0.8322(4) 0.56073(14) 0.0283 1.0000 Uani . . . . . .
C71 C 0.05147(8) 0.8413(3) 0.57341(13) 0.0254 1.0000 Uani . . . . . .
C72 C 0.07379(8) 0.7883(4) 0.54023(13) 0.0274 1.0000 Uani . . . . . .
C73 C 0.06104(10) 0.7148(4) 0.49134(14) 0.0330 1.0000 Uani . . . . . .
C74 C 0.08444(11) 0.6663(4) 0.46407(15) 0.0377 1.0000 Uani . . . . . .
C75 C 0.11974(10) 0.6953(4) 0.48530(15) 0.0372 1.0000 Uani . . . . . .
C76 C 0.13085(9) 0.7719(4) 0.53400(14) 0.0300 1.0000 Uani . . . . . .
C77 C 0.28291(8) 0.9214(3) 0.67191(12) 0.0241 1.0000 Uani . . . . . .
C78 C 0.30424(8) 0.8013(4) 0.69524(14) 0.0303 1.0000 Uani . . . . . .
C79 C 0.33962(9) 0.8013(4) 0.69969(15) 0.0312 1.0000 Uani . . . . . .
C80 C 0.35488(8) 0.9220(4) 0.68033(13) 0.0256 1.0000 Uani . . . . . .
C81 C 0.33377(8) 1.0416(4) 0.65571(14) 0.0287 1.0000 Uani . . . . . .
C82 C 0.29809(9) 1.0409(4) 0.65175(14) 0.0309 1.0000 Uani . . . . . .
C83 C 0.39303(8) 0.9271(4) 0.68581(13) 0.0290 1.0000 Uani . . . . . .
C84 C 0.44738(10) 0.8001(5) 0.71838(18) 0.0454 1.0000 Uani . . . . . .
C85 C -0.04061(8) 0.8806(4) 0.58505(13) 0.0282 1.0000 Uani . . . . . .
C86 C -0.05894(9) 0.7558(4) 0.55888(15) 0.0358 1.0000 Uani . . . . . .
C87 C -0.09491(9) 0.7481(4) 0.54776(15) 0.0363 1.0000 Uani . . . . . .
C88 C -0.11351(9) 0.8676(4) 0.56114(14) 0.0332 1.0000 Uani . . . . . .
C89 C -0.09517(9) 0.9912(4) 0.58830(15) 0.0359 1.0000 Uani . . . . . .
C90 C -0.05928(9) 0.9979(4) 0.60027(16) 0.0350 1.0000 Uani . . . . . .
C91 C -0.15237(9) 0.8729(5) 0.54667(15) 0.0392 1.0000 Uani . . . . . .
C92 C -0.20494(10) 0.7408(7) 0.50754(19) 0.0601 1.0000 Uani . . . . . .
O1 O 0.65385(6) 0.7418(3) 0.93713(11) 0.0444 1.0000 Uani . . . . . .
O2 O 0.65167(7) 0.4988(4) 0.91280(14) 0.0573 1.0000 Uani . . . . . .
O3 O 0.07998(6) 0.7094(3) 0.80531(11) 0.0366 1.0000 Uani . . . . . .
O4 O 0.08171(6) 0.4775(3) 0.84007(10) 0.0353 1.0000 Uani . . . . . .
O5 O 0.40972(6) 0.8047(3) 0.70980(11) 0.0398 1.0000 Uani . . . . . .
O6 O 0.40745(6) 1.0311(3) 0.67043(11) 0.0393 1.0000 Uani . . . . . .
O7 O -0.16691(7) 0.7443(4) 0.52465(11) 0.0496 1.0000 Uani . . . . . .
O8 O -0.16868(7) 0.9817(4) 0.55474(15) 0.0593 1.0000 Uani . . . . . .
O9 O 0.26462(7) 0.3759(4) 0.76190(13) 0.0579 1.0000 Uani . . . . . .
O10 O 0.01785(8) 0.2922(4) 0.80478(15) 0.0624 1.0000 Uani . . . . . .
O11 O 0.23243(9) 0.1133(5) 0.9373(2) 0.0902 1.0000 Uani . . . . . .
O12 O 0.28964(9) 0.8998(4) 0.97864(18) 0.0821 1.0000 Uani . . . . . .
O13 O 0.28666(10) 0.6665(5) 1.04629(18) 0.0890 1.0000 Uani . . . . . .
O14 O 0.21098(12) 0.6767(7) 0.5435(2) 0.1305 1.0000 Uani . . . . . .
O15 O 0.52122(12) 0.1397(6) 0.82236(19) 0.0978 1.0000 Uani . . . . . .
O160 O 0.4656(3) 0.9762(13) 0.8483(4) 0.0888 0.5000 Uani . . . . . .
O161 O 0.4591(4) 1.0830(19) 0.8282(4) 0.1297 0.5000 Uani . . . . . .
Cl1 Cl 0.25690(2) 0.44771(11) 0.63796(4) 0.0452 1.0000 Uani . . . . . .
Cl2 Cl 0.22343(2) 1.13212(12) 0.81344(6) 0.0583 1.0000 Uani . . . . . .
Cl3 Cl 0.5000 0.4189(2) 0.7500 0.0581 1.0000 Uani S T . . . .
Cl4 Cl 0.47108(5) 1.0820(2) 0.95623(8) 0.0464 0.5000 Uani . . . . . .
Cl5 Cl 0.02416(4) 0.4141(2) 0.54780(7) 0.0388 0.5000 Uani . . . . . .
Cl6 Cl 0.03062(6) 0.5017(3) 0.66234(10) 0.0686 0.5000 Uani . . . . . .
H90 H 0.2504 0.3144 0.7678 0.0849 1.0000 Uiso R . . . . .
H95 H 0.2608 0.3770 0.7273 0.0841 1.0000 Uiso R . . . . .
H100 H 0.0336 0.3523 0.8205 0.0970 1.0000 Uiso R . . . . .
H105 H 0.0039 0.3119 0.8218 0.0975 1.0000 Uiso R . . . . .
H110 H 0.2144 0.0856 0.9446 0.1256 1.0000 Uiso R . . . . .
H115 H 0.2286 0.0837 0.9043 0.1255 1.0000 Uiso R . . . . .
H120 H 0.2850 0.8266 0.9954 0.1276 1.0000 Uiso R . . . . .
H125 H 0.2710 0.9460 0.9657 0.1279 1.0000 Uiso R . . . . .
H130 H 0.2748 0.6446 1.0669 0.1418 1.0000 Uiso R . . . . .
H135 H 0.3070 0.6369 1.0595 0.1416 1.0000 Uiso R . . . . .
H140 H 0.2232 0.6267 0.5682 0.1787 1.0000 Uiso R . . . . .
H145 H 0.2171 0.6486 0.5176 0.1787 1.0000 Uiso R . . . . .
H150 H 0.5266 0.1853 0.7940 0.1426 1.0000 Uiso R . . . . .
H155 H 0.5358 0.0703 0.8226 0.1430 1.0000 Uiso R . . . . .
H381 H 0.6968 0.7112 0.9133 0.0779 1.0000 Uiso R . . . . .
H382 H 0.7002 0.8394 0.9565 0.0781 1.0000 Uiso R . . . . .
H383 H 0.7021 0.6682 0.9744 0.0777 1.0000 Uiso R . . . . .
H461 H 0.0334 0.8019 0.7771 0.0624 1.0000 Uiso R . . . . .
H462 H 0.0347 0.6328 0.7588 0.0617 1.0000 Uiso R . . . . .
H463 H 0.0333 0.6707 0.8177 0.0621 1.0000 Uiso R . . . . .
H841 H 0.4529 0.8196 0.6851 0.0678 1.0000 Uiso R . . . . .
H842 H 0.4588 0.8743 0.7445 0.0680 1.0000 Uiso R . . . . .
H843 H 0.4559 0.7018 0.7317 0.0680 1.0000 Uiso R . . . . .
H921 H -0.2138 0.8166 0.4805 0.0877 1.0000 Uiso R . . . . .
H922 H -0.2134 0.7601 0.5383 0.0873 1.0000 Uiso R . . . . .
H923 H -0.2125 0.6421 0.4931 0.0879 1.0000 Uiso R . . . . .
H11 H 0.3432 0.7334 0.9781 0.0347 1.0000 Uiso R . . . . .
H21 H 0.3678 0.8587 1.0578 0.0418 1.0000 Uiso R . . . . .
H31 H 0.4284 0.8990 1.0857 0.0423 1.0000 Uiso R . . . . .
H41 H 0.4622 0.8124 1.0313 0.0367 1.0000 Uiso R . . . . .
H71 H 0.4917 0.7182 0.9738 0.0343 1.0000 Uiso R . . . . .
H91 H 0.4759 0.5105 0.8289 0.0349 1.0000 Uiso R . . . . .
H121 H 0.4328 0.4145 0.7582 0.0379 1.0000 Uiso R . . . . .
H131 H 0.3848 0.3368 0.6870 0.0400 1.0000 Uiso R . . . . .
H141 H 0.3283 0.3704 0.6943 0.0362 1.0000 Uiso R . . . . .
H151 H 0.3206 0.4768 0.7717 0.0307 1.0000 Uiso R . . . . .
H161 H 0.4088 0.3083 0.9268 0.0311 1.0000 Uiso R . . . . .
H171 H 0.3956 0.0707 0.9530 0.0363 1.0000 Uiso R . . . . .
H181 H 0.3373 0.0183 0.9524 0.0391 1.0000 Uiso R . . . . .
H191 H 0.2945 0.2032 0.9223 0.0330 1.0000 Uiso R . . . . .
H221 H 0.2572 0.4015 0.8964 0.0309 1.0000 Uiso R . . . . .
H241 H 0.2494 0.8200 0.8330 0.0292 1.0000 Uiso R . . . . .
H271 H 0.2822 1.0049 0.8064 0.0339 1.0000 Uiso R . . . . .
H281 H 0.3186 1.1778 0.7832 0.0378 1.0000 Uiso R . . . . .
H291 H 0.3787 1.1211 0.8003 0.0382 1.0000 Uiso R . . . . .
H301 H 0.3990 0.8950 0.8391 0.0328 1.0000 Uiso R . . . . .
H321 H 0.5294 0.4151 0.8737 0.0390 1.0000 Uiso R . . . . .
H331 H 0.5890 0.4133 0.8821 0.0412 1.0000 Uiso R . . . . .
H351 H 0.5971 0.8320 0.9451 0.0417 1.0000 Uiso R . . . . .
H361 H 0.5384 0.8266 0.9413 0.0413 1.0000 Uiso R . . . . .
H401 H 0.2055 0.4016 0.8882 0.0362 1.0000 Uiso R . . . . .
H411 H 0.1452 0.3957 0.8749 0.0355 1.0000 Uiso R . . . . .
H431 H 0.1373 0.8135 0.8155 0.0383 1.0000 Uiso R . . . . .
H441 H 0.1976 0.8229 0.8287 0.0389 1.0000 Uiso R . . . . .
H471 H 0.0908 0.6215 0.6768 0.0335 1.0000 Uiso R . . . . .
H481 H 0.1119 0.3994 0.7213 0.0406 1.0000 Uiso R . . . . .
H491 H 0.1721 0.3539 0.7478 0.0382 1.0000 Uiso R . . . . .
H501 H 0.2095 0.5342 0.7278 0.0338 1.0000 Uiso R . . . . .
H531 H 0.2415 0.7116 0.6984 0.0319 1.0000 Uiso R . . . . .
H551 H 0.2339 1.1339 0.6370 0.0308 1.0000 Uiso R . . . . .
H581 H 0.1961 1.3289 0.6102 0.0343 1.0000 Uiso R . . . . .
H591 H 0.1527 1.5112 0.5778 0.0391 1.0000 Uiso R . . . . .
H601 H 0.0942 1.4475 0.5661 0.0374 1.0000 Uiso R . . . . .
H611 H 0.0803 1.2069 0.5887 0.0325 1.0000 Uiso R . . . . .
H621 H 0.1620 1.0448 0.7505 0.0323 1.0000 Uiso R . . . . .
H631 H 0.1480 1.1612 0.8217 0.0368 1.0000 Uiso R . . . . .
H641 H 0.0888 1.2012 0.8168 0.0411 1.0000 Uiso R . . . . .
H651 H 0.0457 1.1111 0.7430 0.0391 1.0000 Uiso R . . . . .
H681 H 0.0069 1.0017 0.6680 0.0362 1.0000 Uiso R . . . . .
H701 H 0.0016 0.7874 0.5284 0.0340 1.0000 Uiso R . . . . .
H731 H 0.0371 0.6979 0.4771 0.0396 1.0000 Uiso R . . . . .
H741 H 0.0761 0.6138 0.4311 0.0462 1.0000 Uiso R . . . . .
H751 H 0.1364 0.6639 0.4679 0.0471 1.0000 Uiso R . . . . .
H761 H 0.1548 0.7939 0.5483 0.0369 1.0000 Uiso R . . . . .
H781 H 0.2950 0.7178 0.7083 0.0369 1.0000 Uiso R . . . . .
H791 H 0.3535 0.7195 0.7160 0.0370 1.0000 Uiso R . . . . .
H811 H 0.3436 1.1215 0.6417 0.0352 1.0000 Uiso R . . . . .
H821 H 0.2836 1.1226 0.6355 0.0377 1.0000 Uiso R . . . . .
H861 H -0.0466 0.6755 0.5487 0.0429 1.0000 Uiso R . . . . .
H871 H -0.1068 0.6619 0.5311 0.0429 1.0000 Uiso R . . . . .
H891 H -0.1076 1.0699 0.5979 0.0441 1.0000 Uiso R . . . . .
H901 H -0.0472 1.0820 0.6188 0.0427 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ru1 . N2 . 78.84(10) yes
N1 . Ru1 . N3 . 158.25(10) yes
N2 . Ru1 . N3 . 79.41(10) yes
N1 . Ru1 . N4 . 94.49(10) yes
N2 . Ru1 . N4 . 101.31(10) yes
N3 . Ru1 . N4 . 89.81(10) yes
N1 . Ru1 . N5 . 100.06(10) yes
N2 . Ru1 . N5 . 178.83(10) yes
N3 . Ru1 . N5 . 101.69(10) yes
N4 . Ru1 . N5 . 79.16(10) yes
N1 . Ru1 . N6 . 91.07(10) yes
N2 . Ru1 . N6 . 100.51(10) yes
N3 . Ru1 . N6 . 92.82(10) yes
N4 . Ru1 . N6 . 158.14(10) yes
N5 . Ru1 . N6 . 79.06(10) yes
N7 . Ru2 . N8 . 78.47(10) yes
N7 . Ru2 . N9 . 157.43(10) yes
N8 . Ru2 . N9 . 79.14(10) yes
N7 . Ru2 . N10 . 93.00(10) yes
N8 . Ru2 . N10 . 101.93(10) yes
N9 . Ru2 . N10 . 88.86(10) yes
N7 . Ru2 . N11 . 101.89(10) yes
N8 . Ru2 . N11 . 178.75(11) yes
N9 . Ru2 . N11 . 100.56(10) yes
N10 . Ru2 . N11 . 79.26(11) yes
N7 . Ru2 . N12 . 91.97(10) yes
N8 . Ru2 . N12 . 100.13(11) yes
N9 . Ru2 . N12 . 94.70(10) yes
N10 . Ru2 . N12 . 157.93(10) yes
N11 . Ru2 . N12 . 78.68(11) yes
Ru1 . N1 . C1 . 127.8(2) yes
Ru1 . N1 . C5 . 113.9(2) yes
C1 . N1 . C5 . 118.2(3) yes
Ru1 . N2 . C6 . 119.9(2) yes
Ru1 . N2 . C10 . 118.8(2) yes
C6 . N2 . C10 . 121.3(3) yes
Ru1 . N3 . C11 . 113.7(2) yes
Ru1 . N3 . C15 . 127.6(2) yes
C11 . N3 . C15 . 118.7(3) yes
Ru1 . N4 . C16 . 127.5(2) yes
Ru1 . N4 . C20 . 113.49(19) yes
C16 . N4 . C20 . 118.8(3) yes
Ru1 . N5 . C21 . 119.5(2) yes
Ru1 . N5 . C25 . 119.59(19) yes
C21 . N5 . C25 . 120.9(2) yes
Ru1 . N6 . C26 . 113.71(19) yes
Ru1 . N6 . C30 . 127.6(2) yes
C26 . N6 . C30 . 118.7(3) yes
Ru2 . N7 . C47 . 127.3(2) yes
Ru2 . N7 . C51 . 114.15(19) yes
C47 . N7 . C51 . 118.5(3) yes
Ru2 . N8 . C52 . 120.2(2) yes
Ru2 . N8 . C56 . 119.3(2) yes
C52 . N8 . C56 . 120.4(3) yes
Ru2 . N9 . C57 . 113.46(19) yes
Ru2 . N9 . C61 . 127.6(2) yes
C57 . N9 . C61 . 118.7(3) yes
Ru2 . N10 . C62 . 126.6(2) yes
Ru2 . N10 . C66 . 114.0(2) yes
C62 . N10 . C66 . 119.3(3) yes
Ru2 . N11 . C67 . 118.8(2) yes
Ru2 . N11 . C71 . 119.7(2) yes
C67 . N11 . C71 . 121.5(3) yes
Ru2 . N12 . C72 . 114.3(2) yes
Ru2 . N12 . C76 . 127.5(2) yes
C72 . N12 . C76 . 118.2(3) yes
N1 . C1 . C2 . 122.6(3) yes
N1 . C1 . H11 . 117.9 no
C2 . C1 . H11 . 119.5 no
C1 . C2 . C3 . 119.3(3) yes
C1 . C2 . H21 . 119.3 no
C3 . C2 . H21 . 121.4 no
C2 . C3 . C4 . 119.3(3) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 119.2(3) yes
C3 . C4 . H41 . 120.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . N1 . 121.4(3) yes
C4 . C5 . C6 . 123.4(3) yes
N1 . C5 . C6 . 115.2(3) yes
C5 . C6 . N2 . 112.0(3) yes
C5 . C6 . C7 . 127.6(3) yes
N2 . C6 . C7 . 120.4(3) yes
C6 . C7 . C8 . 119.3(3) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C9 . 119.6(3) yes
C7 . C8 . C31 . 121.0(3) yes
C9 . C8 . C31 . 119.4(3) yes
C8 . C9 . C10 . 119.2(3) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . N2 . 120.2(3) yes
C9 . C10 . C11 . 127.0(3) yes
N2 . C10 . C11 . 112.8(3) yes
C10 . C11 . N3 . 115.2(3) yes
C10 . C11 . C12 . 123.5(3) yes
N3 . C11 . C12 . 121.2(3) yes
C11 . C12 . C13 . 119.2(3) yes
C11 . C12 . H121 . 120.4 no
C13 . C12 . H121 . 120.4 no
C12 . C13 . C14 . 119.0(3) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 119.4(3) yes
C13 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . N3 . 122.4(3) yes
C14 . C15 . H151 . 119.1 no
N3 . C15 . H151 . 118.5 no
N4 . C16 . C17 . 122.3(3) yes
N4 . C16 . H161 . 117.8 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 119.1(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.9 no
C17 . C18 . C19 . 118.9(3) yes
C17 . C18 . H181 . 120.9 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 119.8(3) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . N4 . 120.9(3) yes
C19 . C20 . C21 . 123.8(3) yes
N4 . C20 . C21 . 115.2(3) yes
C20 . C21 . N5 . 112.6(3) yes
C20 . C21 . C22 . 126.6(3) yes
N5 . C21 . C22 . 120.8(3) yes
C21 . C22 . C23 . 120.1(3) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 117.8(3) yes
C22 . C23 . C39 . 120.7(3) yes
C24 . C23 . C39 . 121.5(3) yes
C23 . C24 . C25 . 120.0(3) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . N5 . 120.5(3) yes
C24 . C25 . C26 . 127.4(3) yes
N5 . C25 . C26 . 112.1(2) yes
C25 . C26 . N6 . 115.5(3) yes
C25 . C26 . C27 . 123.5(3) yes
N6 . C26 . C27 . 120.9(3) yes
C26 . C27 . C28 . 119.8(3) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 119.1(3) yes
C27 . C28 . H281 . 119.6 no
C29 . C28 . H281 . 121.2 no
C28 . C29 . C30 . 119.0(3) yes
C28 . C29 . H291 . 122.0 no
C30 . C29 . H291 . 119.0 no
C29 . C30 . N6 . 122.5(3) yes
C29 . C30 . H301 . 118.6 no
N6 . C30 . H301 . 118.9 no
C8 . C31 . C32 . 119.0(3) yes
C8 . C31 . C36 . 121.4(3) yes
C32 . C31 . C36 . 119.6(3) yes
C31 . C32 . C33 . 120.3(3) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.4(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 119.8(3) yes
C33 . C34 . C37 . 118.0(3) yes
C35 . C34 . C37 . 122.1(3) yes
C34 . C35 . C36 . 119.9(3) yes
C34 . C35 . H351 . 120.6 no
C36 . C35 . H351 . 119.5 no
C35 . C36 . C31 . 120.0(3) yes
C35 . C36 . H361 . 119.9 no
C31 . C36 . H361 . 120.1 no
C34 . C37 . O1 . 112.8(3) yes
C34 . C37 . O2 . 122.8(4) yes
O1 . C37 . O2 . 124.4(3) yes
O1 . C38 . H381 . 109.8 no
O1 . C38 . H382 . 107.3 no
H381 . C38 . H382 . 109.9 no
O1 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 110.5 no
H382 . C38 . H383 . 109.8 no
C23 . C39 . C40 . 120.8(3) yes
C23 . C39 . C44 . 121.2(3) yes
C40 . C39 . C44 . 118.0(3) yes
C39 . C40 . C41 . 120.8(3) yes
C39 . C40 . H401 . 119.3 no
C41 . C40 . H401 . 120.0 no
C40 . C41 . C42 . 120.9(3) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 118.5 no
C41 . C42 . C43 . 118.6(3) yes
C41 . C42 . C45 . 119.0(3) yes
C43 . C42 . C45 . 122.3(3) yes
C42 . C43 . C44 . 120.9(3) yes
C42 . C43 . H431 . 118.8 no
C44 . C43 . H431 . 120.3 no
C39 . C44 . C43 . 120.8(3) yes
C39 . C44 . H441 . 119.4 no
C43 . C44 . H441 . 119.8 no
C42 . C45 . O3 . 112.2(3) yes
C42 . C45 . O4 . 123.6(3) yes
O3 . C45 . O4 . 124.1(3) yes
O3 . C46 . H461 . 107.6 no
O3 . C46 . H462 . 108.8 no
H461 . C46 . H462 . 109.8 no
O3 . C46 . H463 . 110.9 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 110.2 no
N7 . C47 . C48 . 122.3(3) yes
N7 . C47 . H471 . 117.3 no
C48 . C47 . H471 . 120.4 no
C47 . C48 . C49 . 119.3(3) yes
C47 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 120.8 no
C48 . C49 . C50 . 119.0(3) yes
C48 . C49 . H491 . 120.5 no
C50 . C49 . H491 . 120.5 no
C49 . C50 . C51 . 119.5(3) yes
C49 . C50 . H501 . 120.8 no
C51 . C50 . H501 . 119.7 no
C50 . C51 . N7 . 121.4(3) yes
C50 . C51 . C52 . 123.3(3) yes
N7 . C51 . C52 . 115.2(3) yes
C51 . C52 . N8 . 111.8(3) yes
C51 . C52 . C53 . 127.0(3) yes
N8 . C52 . C53 . 121.2(3) yes
C52 . C53 . C54 . 119.6(3) yes
C52 . C53 . H531 . 119.9 no
C54 . C53 . H531 . 120.6 no
C53 . C54 . C55 . 117.8(3) yes
C53 . C54 . C77 . 121.3(3) yes
C55 . C54 . C77 . 120.9(3) yes
C54 . C55 . C56 . 120.2(3) yes
C54 . C55 . H551 . 120.3 no
C56 . C55 . H551 . 119.5 no
C55 . C56 . N8 . 120.7(3) yes
C55 . C56 . C57 . 127.3(3) yes
N8 . C56 . C57 . 112.0(3) yes
C56 . C57 . N9 . 115.9(3) yes
C56 . C57 . C58 . 122.7(3) yes
N9 . C57 . C58 . 121.4(3) yes
C57 . C58 . C59 . 119.2(3) yes
C57 . C58 . H581 . 120.1 no
C59 . C58 . H581 . 120.7 no
C58 . C59 . C60 . 119.5(3) yes
C58 . C59 . H591 . 120.5 no
C60 . C59 . H591 . 120.0 no
C59 . C60 . C61 . 119.3(3) yes
C59 . C60 . H601 . 121.2 no
C61 . C60 . H601 . 119.5 no
C60 . C61 . N9 . 121.9(3) yes
C60 . C61 . H611 . 119.9 no
N9 . C61 . H611 . 118.1 no
N10 . C62 . C63 . 121.7(3) yes
N10 . C62 . H621 . 118.9 no
C63 . C62 . H621 . 119.4 no
C62 . C63 . C64 . 119.5(3) yes
C62 . C63 . H631 . 119.3 no
C64 . C63 . H631 . 121.2 no
C63 . C64 . C65 . 119.1(3) yes
C63 . C64 . H641 . 120.4 no
C65 . C64 . H641 . 120.5 no
C64 . C65 . C66 . 119.6(3) yes
C64 . C65 . H651 . 120.0 no
C66 . C65 . H651 . 120.4 no
C65 . C66 . N10 . 120.9(3) yes
C65 . C66 . C67 . 123.9(3) yes
N10 . C66 . C67 . 115.2(3) yes
C66 . C67 . N11 . 112.6(3) yes
C66 . C67 . C68 . 127.4(3) yes
N11 . C67 . C68 . 120.0(3) yes
C67 . C68 . C69 . 119.8(3) yes
C67 . C68 . H681 . 119.8 no
C69 . C68 . H681 . 120.4 no
C68 . C69 . C70 . 118.9(3) yes
C68 . C69 . C85 . 120.2(3) yes
C70 . C69 . C85 . 120.9(3) yes
C69 . C70 . C71 . 119.4(3) yes
C69 . C70 . H701 . 118.8 no
C71 . C70 . H701 . 121.8 no
C70 . C71 . N11 . 120.4(3) yes
C70 . C71 . C72 . 126.9(3) yes
N11 . C71 . C72 . 112.7(3) yes
C71 . C72 . N12 . 114.5(3) yes
C71 . C72 . C73 . 123.7(3) yes
N12 . C72 . C73 . 121.7(3) yes
C72 . C73 . C74 . 119.0(3) yes
C72 . C73 . H731 . 120.5 no
C74 . C73 . H731 . 120.5 no
C73 . C74 . C75 . 119.6(3) yes
C73 . C74 . H741 . 119.9 no
C75 . C74 . H741 . 120.5 no
C74 . C75 . C76 . 118.7(3) yes
C74 . C75 . H751 . 121.9 no
C76 . C75 . H751 . 119.5 no
C75 . C76 . N12 . 122.7(3) yes
C75 . C76 . H761 . 119.0 no
N12 . C76 . H761 . 118.2 no
C54 . C77 . C78 . 121.5(3) yes
C54 . C77 . C82 . 120.5(3) yes
C78 . C77 . C82 . 118.0(3) yes
C77 . C78 . C79 . 121.4(3) yes
C77 . C78 . H781 . 120.7 no
C79 . C78 . H781 . 117.9 no
C78 . C79 . C80 . 120.6(3) yes
C78 . C79 . H791 . 119.8 no
C80 . C79 . H791 . 119.6 no
C79 . C80 . C81 . 118.9(3) yes
C79 . C80 . C83 . 121.8(3) yes
C81 . C80 . C83 . 119.3(3) yes
C80 . C81 . C82 . 120.1(3) yes
C80 . C81 . H811 . 119.5 no
C82 . C81 . H811 . 120.4 no
C81 . C82 . C77 . 121.1(3) yes
C81 . C82 . H821 . 120.7 no
C77 . C82 . H821 . 118.2 no
C80 . C83 . O5 . 112.4(3) yes
C80 . C83 . O6 . 124.0(3) yes
O5 . C83 . O6 . 123.6(3) yes
O5 . C84 . H841 . 110.1 no
O5 . C84 . H842 . 110.6 no
H841 . C84 . H842 . 108.9 no
O5 . C84 . H843 . 108.9 no
H841 . C84 . H843 . 109.7 no
H842 . C84 . H843 . 108.6 no
C69 . C85 . C86 . 121.2(3) yes
C69 . C85 . C90 . 120.0(3) yes
C86 . C85 . C90 . 118.8(3) yes
C85 . C86 . C87 . 120.7(3) yes
C85 . C86 . H861 . 119.6 no
C87 . C86 . H861 . 119.7 no
C86 . C87 . C88 . 120.3(3) yes
C86 . C87 . H871 . 119.6 no
C88 . C87 . H871 . 120.1 no
C87 . C88 . C89 . 119.0(3) yes
C87 . C88 . C91 . 123.4(3) yes
C89 . C88 . C91 . 117.5(3) yes
C88 . C89 . C90 . 120.7(3) yes
C88 . C89 . H891 . 118.8 no
C90 . C89 . H891 . 120.5 no
C85 . C90 . C89 . 120.4(3) yes
C85 . C90 . H901 . 119.8 no
C89 . C90 . H901 . 119.9 no
C88 . C91 . O7 . 112.1(3) yes
C88 . C91 . O8 . 123.4(4) yes
O7 . C91 . O8 . 124.4(3) yes
O7 . C92 . H921 . 110.0 no
O7 . C92 . H922 . 108.7 no
H921 . C92 . H922 . 109.7 no
O7 . C92 . H923 . 108.6 no
H921 . C92 . H923 . 110.0 no
H922 . C92 . H923 . 109.8 no
C38 . O1 . C37 . 115.5(3) yes
C46 . O3 . C45 . 116.2(3) yes
C84 . O5 . C83 . 116.8(3) yes
C92 . O7 . C91 . 116.0(3) yes
H90 . O9 . H95 . 105.7 no
H100 . O10 . H105 . 97.7 no
H110 . O11 . H115 . 102.2 no
H120 . O12 . H125 . 107.0 no
H130 . O13 . H135 . 109.0 no
H140 . O14 . H145 . 103.2 no
H150 . O15 . H155 . 90.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . N1 . 2.067(3) yes
Ru1 . N2 . 1.969(2) yes
Ru1 . N3 . 2.064(3) yes
Ru1 . N4 . 2.069(3) yes
Ru1 . N5 . 1.971(2) yes
Ru1 . N6 . 2.069(3) yes
Ru2 . N7 . 2.077(2) yes
Ru2 . N8 . 1.973(3) yes
Ru2 . N9 . 2.068(3) yes
Ru2 . N10 . 2.058(3) yes
Ru2 . N11 . 1.971(3) yes
Ru2 . N12 . 2.066(3) yes
N1 . C1 . 1.340(4) yes
N1 . C5 . 1.373(4) yes
N2 . C6 . 1.355(4) yes
N2 . C10 . 1.357(4) yes
N3 . C11 . 1.369(4) yes
N3 . C15 . 1.336(4) yes
N4 . C16 . 1.340(4) yes
N4 . C20 . 1.371(4) yes
N5 . C21 . 1.342(4) yes
N5 . C25 . 1.352(4) yes
N6 . C26 . 1.366(4) yes
N6 . C30 . 1.341(4) yes
N7 . C47 . 1.344(4) yes
N7 . C51 . 1.367(4) yes
N8 . C52 . 1.354(4) yes
N8 . C56 . 1.352(4) yes
N9 . C57 . 1.362(4) yes
N9 . C61 . 1.343(4) yes
N10 . C62 . 1.342(4) yes
N10 . C66 . 1.367(4) yes
N11 . C67 . 1.361(4) yes
N11 . C71 . 1.342(4) yes
N12 . C72 . 1.368(4) yes
N12 . C76 . 1.341(4) yes
C1 . C2 . 1.380(5) yes
C1 . H11 . 0.937 no
C2 . C3 . 1.372(5) yes
C2 . H21 . 0.940 no
C3 . C4 . 1.385(5) yes
C3 . H31 . 0.940 no
C4 . C5 . 1.382(5) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.470(4) yes
C6 . C7 . 1.381(4) yes
C7 . C8 . 1.396(5) yes
C7 . H71 . 0.945 no
C8 . C9 . 1.391(5) yes
C8 . C31 . 1.484(4) yes
C9 . C10 . 1.386(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.468(4) yes
C11 . C12 . 1.385(5) yes
C12 . C13 . 1.392(5) yes
C12 . H121 . 0.941 no
C13 . C14 . 1.376(5) yes
C13 . H131 . 0.938 no
C14 . C15 . 1.383(5) yes
C14 . H141 . 0.945 no
C15 . H151 . 0.934 no
C16 . C17 . 1.380(5) yes
C16 . H161 . 0.935 no
C17 . C18 . 1.388(5) yes
C17 . H171 . 0.948 no
C18 . C19 . 1.381(4) yes
C18 . H181 . 0.943 no
C19 . C20 . 1.382(4) yes
C19 . H191 . 0.947 no
C20 . C21 . 1.475(4) yes
C21 . C22 . 1.383(4) yes
C22 . C23 . 1.400(4) yes
C22 . H221 . 0.930 no
C23 . C24 . 1.399(4) yes
C23 . C39 . 1.486(4) yes
C24 . C25 . 1.388(4) yes
C24 . H241 . 0.935 no
C25 . C26 . 1.475(4) yes
C26 . C27 . 1.391(4) yes
C27 . C28 . 1.376(5) yes
C27 . H271 . 0.931 no
C28 . C29 . 1.383(5) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.385(5) yes
C29 . H291 . 0.935 no
C30 . H301 . 0.931 no
C31 . C32 . 1.392(5) yes
C31 . C36 . 1.387(5) yes
C32 . C33 . 1.381(5) yes
C32 . H321 . 0.938 no
C33 . C34 . 1.380(5) yes
C33 . H331 . 0.943 no
C34 . C35 . 1.396(5) yes
C34 . C37 . 1.488(4) yes
C35 . C36 . 1.391(5) yes
C35 . H351 . 0.931 no
C36 . H361 . 0.926 no
C37 . O1 . 1.325(5) yes
C37 . O2 . 1.206(5) yes
C38 . O1 . 1.454(4) yes
C38 . H381 . 0.955 no
C38 . H382 . 0.966 no
C38 . H383 . 0.969 no
C39 . C40 . 1.400(4) yes
C39 . C44 . 1.392(4) yes
C40 . C41 . 1.382(4) yes
C40 . H401 . 0.930 no
C41 . C42 . 1.390(4) yes
C41 . H411 . 0.939 no
C42 . C43 . 1.382(5) yes
C42 . C45 . 1.489(4) yes
C43 . C44 . 1.389(4) yes
C43 . H431 . 0.929 no
C44 . H441 . 0.941 no
C45 . O3 . 1.318(4) yes
C45 . O4 . 1.214(4) yes
C46 . O3 . 1.449(4) yes
C46 . H461 . 0.963 no
C46 . H462 . 0.964 no
C46 . H463 . 0.957 no
C47 . C48 . 1.384(5) yes
C47 . H471 . 0.929 no
C48 . C49 . 1.383(5) yes
C48 . H481 . 0.926 no
C49 . C50 . 1.384(5) yes
C49 . H491 . 0.934 no
C50 . C51 . 1.384(4) yes
C50 . H501 . 0.936 no
C51 . C52 . 1.477(4) yes
C52 . C53 . 1.380(4) yes
C53 . C54 . 1.405(4) yes
C53 . H531 . 0.940 no
C54 . C55 . 1.404(4) yes
C54 . C77 . 1.489(4) yes
C55 . C56 . 1.377(4) yes
C55 . H551 . 0.926 no
C56 . C57 . 1.472(4) yes
C57 . C58 . 1.385(4) yes
C58 . C59 . 1.381(5) yes
C58 . H581 . 0.943 no
C59 . C60 . 1.370(5) yes
C59 . H591 . 0.942 no
C60 . C61 . 1.387(5) yes
C60 . H601 . 0.942 no
C61 . H611 . 0.941 no
C62 . C63 . 1.385(5) yes
C62 . H621 . 0.938 no
C63 . C64 . 1.390(5) yes
C63 . H631 . 0.945 no
C64 . C65 . 1.374(5) yes
C64 . H641 . 0.936 no
C65 . C66 . 1.393(5) yes
C65 . H651 . 0.935 no
C66 . C67 . 1.465(5) yes
C67 . C68 . 1.387(4) yes
C68 . C69 . 1.393(5) yes
C68 . H681 . 0.931 no
C69 . C70 . 1.399(5) yes
C69 . C85 . 1.481(4) yes
C70 . C71 . 1.392(4) yes
C70 . H701 . 0.945 no
C71 . C72 . 1.475(4) yes
C72 . C73 . 1.385(5) yes
C73 . C74 . 1.385(5) yes
C73 . H731 . 0.929 no
C74 . C75 . 1.380(6) yes
C74 . H741 . 0.946 no
C75 . C76 . 1.388(5) yes
C75 . H751 . 0.941 no
C76 . H761 . 0.941 no
C77 . C78 . 1.388(4) yes
C77 . C82 . 1.392(4) yes
C78 . C79 . 1.379(5) yes
C78 . H781 . 0.931 no
C79 . C80 . 1.391(5) yes
C79 . H791 . 0.937 no
C80 . C81 . 1.391(4) yes
C80 . C83 . 1.484(4) yes
C81 . C82 . 1.394(5) yes
C81 . H811 . 0.930 no
C82 . H821 . 0.947 no
C83 . O5 . 1.331(4) yes
C83 . O6 . 1.210(4) yes
C84 . O5 . 1.451(4) yes
C84 . H841 . 0.963 no
C84 . H842 . 0.960 no
C84 . H843 . 0.963 no
C85 . C86 . 1.391(5) yes
C85 . C90 . 1.397(5) yes
C86 . C87 . 1.379(5) yes
C86 . H861 . 0.943 no
C87 . C88 . 1.390(5) yes
C87 . H871 . 0.937 no
C88 . C89 . 1.392(5) yes
C88 . C91 . 1.485(5) yes
C89 . C90 . 1.374(5) yes
C89 . H891 . 0.929 no
C90 . H901 . 0.942 no
C91 . O7 . 1.331(5) yes
C91 . O8 . 1.213(5) yes
C92 . O7 . 1.451(4) yes
C92 . H921 . 0.963 no
C92 . H922 . 0.963 no
C92 . H923 . 0.965 no
O9 . H90 . 0.831 no
O9 . H95 . 0.864 no
O10 . H100 . 0.836 no
O10 . H105 . 0.818 no
O11 . H110 . 0.829 no
O11 . H115 . 0.865 no
O12 . H120 . 0.830 no
O12 . H125 . 0.829 no
O13 . H130 . 0.829 no
O13 . H135 . 0.826 no
O14 . H140 . 0.816 no
O14 . H145 . 0.815 no
O15 . H150 . 0.915 no
O15 . H155 . 0.843 no
O160 . O161 . 1.077(14) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O10 . H100 . O4 . 160 0.84 2.14 2.945(2) yes
O11 . H110 . O8 3_546 165 0.83 2.04 2.851(2) yes
O12 . H120 . O13 . 165 0.83 1.92 2.734(2) yes
O12 . H125 . O11 1_565 165 0.83 2.11 2.921(2) yes
O13 . H135 . O2 2_667 161 0.83 2.00 2.797(2) yes
