#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:07:28 +0100 (vie 25 de mar de 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003760.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_7003760
loop_
_publ_author_name
'Chantler, Victoria L.'
'Chatwin, Sarah L.'
'Jazzar, Rodolphe F. R.'
'Mahon, Mary F.'
'Saker, Olly'
'Whittlesey, Michael K.'
_publ_section_title
;
 Stoichiometric and catalytic reactivity of the N-heterocyclic carbene
 ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and
 [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2603
_journal_page_last               2614
_journal_paper_doi               10.1039/b719373d
_journal_year                    2008
_chemical_formula_sum            'C56 H73 Cl N4 O2 Ru'
_chemical_formula_weight         970.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.646(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8060(2)
_cell_length_b                   15.1130(2)
_cell_length_c                   35.3110(4)
_cell_measurement_reflns_used    105938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     10568.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            54374
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11933
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+8.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                8979
_reflns_number_total             11933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719373d.txt
_cod_data_source_block           c:\x-ray\helix\h06mkw7\maxus\h06mkw7
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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_sg_symbol_H-M      C2/c
_cod_database_code               7003760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.734293(9) -0.008416(11) 0.619972(5) 0.02514(6) Uani 1 1 d D . .
Cl1 Cl 0.6741(2) -0.0929(2) 0.57381(9) 0.0400(6) Uani 0.50 1 d P A 2
O1 O 0.8050(4) 0.0810(4) 0.68689(16) 0.0484(15) Uani 0.50 1 d P A 2
O2 O 0.79278(9) 0.12147(12) 0.56027(5) 0.0526(5) Uani 1 1 d . . .
N1 N 0.82250(9) -0.18011(12) 0.63443(5) 0.0311(4) Uani 1 1 d . . .
N2 N 0.85810(9) -0.11361(12) 0.58521(5) 0.0317(4) Uani 1 1 d . . .
N3 N 0.63485(9) 0.15671(11) 0.62241(5) 0.0271(4) Uani 1 1 d . . .
N4 N 0.59603(9) 0.05157(12) 0.65588(5) 0.0320(4) Uani 1 1 d . . .
C1 C 0.7794(11) 0.0518(14) 0.6609(4) 0.033(3) Uani 0.50 1 d P A 2
C2 C 0.77150(12) 0.07394(15) 0.58213(7) 0.0345(5) Uani 1 1 d . A .
C3 C 0.81214(11) -0.10407(14) 0.61389(6) 0.0265(5) Uani 1 1 d . A .
C4 C 0.87047(13) -0.23468(16) 0.61809(7) 0.0427(6) Uani 1 1 d . A .
H4 H 0.8847 -0.2911 0.6270 0.051 Uiso 1 1 calc R . .
C5 C 0.89273(13) -0.19269(16) 0.58751(7) 0.0423(6) Uani 1 1 d . A .
H5 H 0.9261 -0.2133 0.5705 0.051 Uiso 1 1 calc R . .
C6 C 0.79441(12) -0.20793(15) 0.67044(6) 0.0341(5) Uani 1 1 d . A .
C7 C 0.74116(13) -0.26784(15) 0.66975(7) 0.0380(6) Uani 1 1 d . . .
C8 C 0.72022(15) -0.30186(17) 0.70479(7) 0.0479(7) Uani 1 1 d . A .
H8 H 0.6826 -0.3409 0.7056 0.057 Uiso 1 1 calc R . .
C9 C 0.75309(16) -0.27968(18) 0.73783(8) 0.0524(7) Uani 1 1 d . . .
H9 H 0.7388 -0.3044 0.7611 0.063 Uiso 1 1 calc R A .
C10 C 0.80643(15) -0.22209(18) 0.73736(7) 0.0493(7) Uani 1 1 d . A .
H10 H 0.8287 -0.2078 0.7605 0.059 Uiso 1 1 calc R . .
C11 C 0.82903(13) -0.18369(16) 0.70368(7) 0.0389(6) Uani 1 1 d . . .
C12 C 0.70885(15) -0.30129(17) 0.63328(7) 0.0479(7) Uani 1 1 d . A .
H12 H 0.7279 -0.2662 0.6119 0.057 Uiso 1 1 calc R . .
C13 C 0.7279(2) -0.3982(2) 0.62716(10) 0.0929(14) Uani 1 1 d . . .
H13A H 0.7771 -0.4034 0.6257 0.139 Uiso 1 1 calc R A .
H13B H 0.7073 -0.4194 0.6035 0.139 Uiso 1 1 calc R . .
H13C H 0.7116 -0.4338 0.6484 0.139 Uiso 1 1 calc R . .
C14 C 0.63287(16) -0.2885(3) 0.63276(9) 0.0763(10) Uani 1 1 d . . .
H14A H 0.6127 -0.3239 0.6530 0.114 Uiso 1 1 calc R A .
H14B H 0.6144 -0.3074 0.6082 0.114 Uiso 1 1 calc R . .
H14C H 0.6224 -0.2258 0.6368 0.114 Uiso 1 1 calc R . .
C15 C 0.88986(13) -0.12357(19) 0.70313(7) 0.0481(7) Uani 1 1 d . A .
H15 H 0.8866 -0.0865 0.6797 0.058 Uiso 1 1 calc R . .
C16 C 0.95506(15) -0.1787(3) 0.70070(10) 0.0766(11) Uani 1 1 d . . .
H16A H 0.9588 -0.2172 0.7229 0.115 Uiso 1 1 calc R A .
H16B H 0.9941 -0.1389 0.6999 0.115 Uiso 1 1 calc R . .
H16C H 0.9537 -0.2149 0.6777 0.115 Uiso 1 1 calc R . .
C17 C 0.89443(15) -0.0608(2) 0.73723(8) 0.0571(8) Uani 1 1 d . . .
H17A H 0.8524 -0.0270 0.7392 0.086 Uiso 1 1 calc R A .
H17B H 0.9323 -0.0199 0.7339 0.086 Uiso 1 1 calc R . .
H17C H 0.9015 -0.0953 0.7604 0.086 Uiso 1 1 calc R . .
C18 C 0.87981(12) -0.04798(15) 0.55805(7) 0.0359(6) Uani 1 1 d . A .
C19 C 0.92731(13) 0.01464(16) 0.57034(8) 0.0434(6) Uani 1 1 d . . .
C20 C 0.95122(14) 0.07379(18) 0.54329(10) 0.0560(8) Uani 1 1 d . A .
H20 H 0.9831 0.1177 0.5506 0.067 Uiso 1 1 calc R . .
C21 C 0.92954(17) 0.0697(2) 0.50631(10) 0.0634(9) Uani 1 1 d . . .
H21 H 0.9459 0.1115 0.4885 0.076 Uiso 1 1 calc R A .
C22 C 0.88455(16) 0.0060(2) 0.49480(8) 0.0556(8) Uani 1 1 d . A .
H22 H 0.8709 0.0036 0.4690 0.067 Uiso 1 1 calc R . .
C23 C 0.85832(14) -0.05574(17) 0.52037(7) 0.0432(6) Uani 1 1 d . . .
C24 C 0.95470(15) 0.0165(2) 0.61053(9) 0.0563(8) Uani 1 1 d . A .
H24 H 0.9246 -0.0211 0.6264 0.068 Uiso 1 1 calc R . .
C25 C 1.02579(18) -0.0240(3) 0.61216(11) 0.0812(11) Uani 1 1 d . . .
H25A H 1.0242 -0.0845 0.6023 0.122 Uiso 1 1 calc R A .
H25B H 1.0421 -0.0248 0.6385 0.122 Uiso 1 1 calc R . .
H25C H 1.0564 0.0117 0.5968 0.122 Uiso 1 1 calc R . .
C26 C 0.95545(17) 0.1095(2) 0.62765(11) 0.0809(11) Uani 1 1 d . . .
H26A H 0.9868 0.1470 0.6135 0.121 Uiso 1 1 calc R A .
H26B H 0.9701 0.1063 0.6542 0.121 Uiso 1 1 calc R . .
H26C H 0.9100 0.1349 0.6262 0.121 Uiso 1 1 calc R . .
C27 C 0.81266(15) -0.1294(2) 0.50641(7) 0.0527(7) Uani 1 1 d . A .
H27 H 0.7943 -0.1606 0.5290 0.063 Uiso 1 1 calc R . .
C28 C 0.85424(19) -0.1967(2) 0.48359(9) 0.0809(11) Uani 1 1 d . . .
H28A H 0.8730 -0.1675 0.4613 0.121 Uiso 1 1 calc R A .
H28B H 0.8250 -0.2456 0.4755 0.121 Uiso 1 1 calc R . .
H28C H 0.8911 -0.2197 0.4995 0.121 Uiso 1 1 calc R . .
C29 C 0.75280(17) -0.0956(3) 0.48266(9) 0.0767(10) Uani 1 1 d . . .
H29A H 0.7262 -0.0541 0.4978 0.115 Uiso 1 1 calc R A .
H29B H 0.7243 -0.1456 0.4749 0.115 Uiso 1 1 calc R . .
H29C H 0.7696 -0.0653 0.4601 0.115 Uiso 1 1 calc R . .
C30 C 0.64841(10) 0.07073(14) 0.63220(5) 0.0248(4) Uani 1 1 d . A .
C31 C 0.57818(12) 0.18940(16) 0.64030(7) 0.0390(6) Uani 1 1 d . A .
H31 H 0.5600 0.2473 0.6380 0.047 Uiso 1 1 calc R . .
C32 C 0.55419(12) 0.12366(16) 0.66139(7) 0.0424(6) Uani 1 1 d . A .
H32 H 0.5157 0.1259 0.6772 0.051 Uiso 1 1 calc R . .
C33 C 0.66743(12) 0.21101(14) 0.59410(6) 0.0303(5) Uani 1 1 d . A .
C34 C 0.71278(12) 0.27552(15) 0.60609(7) 0.0356(5) Uani 1 1 d . . .
C35 C 0.73863(14) 0.33204(17) 0.57837(8) 0.0472(7) Uani 1 1 d . A .
H35 H 0.7703 0.3765 0.5854 0.057 Uiso 1 1 calc R . .
C36 C 0.71888(16) 0.32413(18) 0.54118(8) 0.0544(8) Uani 1 1 d . . .
H36 H 0.7365 0.3637 0.5229 0.065 Uiso 1 1 calc R A .
C37 C 0.67417(15) 0.25999(18) 0.53011(7) 0.0482(7) Uani 1 1 d . A .
H37 H 0.6617 0.2553 0.5041 0.058 Uiso 1 1 calc R . .
C38 C 0.64627(13) 0.20099(16) 0.55627(6) 0.0379(6) Uani 1 1 d . . .
C39 C 0.73249(13) 0.28767(16) 0.64754(7) 0.0383(6) Uani 1 1 d . A .
H39 H 0.7165 0.2346 0.6618 0.046 Uiso 1 1 calc R . .
C40 C 0.80878(15) 0.2948(2) 0.65347(9) 0.0624(8) Uani 1 1 d . . .
H40A H 0.8310 0.2449 0.6410 0.094 Uiso 1 1 calc R A .
H40B H 0.8194 0.2936 0.6806 0.094 Uiso 1 1 calc R . .
H40C H 0.8249 0.3504 0.6426 0.094 Uiso 1 1 calc R . .
C41 C 0.69691(17) 0.36872(19) 0.66363(8) 0.0610(8) Uani 1 1 d . . .
H41A H 0.7078 0.4208 0.6483 0.091 Uiso 1 1 calc R A .
H41B H 0.7121 0.3785 0.6898 0.091 Uiso 1 1 calc R . .
H41C H 0.6480 0.3590 0.6631 0.091 Uiso 1 1 calc R . .
C42 C 0.59631(14) 0.13062(19) 0.54404(7) 0.0482(7) Uani 1 1 d . A .
H42 H 0.5955 0.0848 0.5644 0.058 Uiso 1 1 calc R . .
C43 C 0.61602(17) 0.0842(2) 0.50747(9) 0.0698(9) Uani 1 1 d . . .
H43A H 0.6134 0.1262 0.4864 0.105 Uiso 1 1 calc R A .
H43B H 0.5851 0.0347 0.5026 0.105 Uiso 1 1 calc R . .
H43C H 0.6623 0.0616 0.5099 0.105 Uiso 1 1 calc R . .
C44 C 0.52530(17) 0.1680(3) 0.54041(12) 0.0935(13) Uani 1 1 d . . .
H44A H 0.5121 0.1944 0.5646 0.140 Uiso 1 1 calc R A .
H44B H 0.4938 0.1204 0.5337 0.140 Uiso 1 1 calc R . .
H44C H 0.5242 0.2134 0.5206 0.140 Uiso 1 1 calc R . .
C45 C 0.57616(12) -0.03308(15) 0.67169(7) 0.0349(5) Uani 1 1 d . A .
C46 C 0.59758(12) -0.05416(15) 0.70835(7) 0.0372(6) Uani 1 1 d . . .
C47 C 0.57431(14) -0.13398(17) 0.72333(7) 0.0476(7) Uani 1 1 d . A .
H47 H 0.5894 -0.1522 0.7478 0.057 Uiso 1 1 calc R . .
C48 C 0.52997(16) -0.18659(18) 0.70327(8) 0.0561(8) Uani 1 1 d . . .
H48 H 0.5152 -0.2409 0.7139 0.067 Uiso 1 1 calc R A .
C49 C 0.50656(15) -0.16159(18) 0.66778(8) 0.0520(7) Uani 1 1 d . A .
H49 H 0.4743 -0.1974 0.6549 0.062 Uiso 1 1 calc R . .
C50 C 0.52993(13) -0.08425(17) 0.65080(7) 0.0436(6) Uani 1 1 d . . .
C51 C 0.64044(13) 0.00798(16) 0.73221(7) 0.0386(6) Uani 1 1 d . A .
H51 H 0.6587 0.0545 0.7150 0.046 Uiso 1 1 calc R . .
C52 C 0.70004(16) -0.0384(2) 0.75076(9) 0.0607(8) Uani 1 1 d . . .
H52A H 0.6836 -0.0825 0.7688 0.091 Uiso 1 1 calc R A .
H52B H 0.7281 0.0051 0.7642 0.091 Uiso 1 1 calc R . .
H52C H 0.7269 -0.0679 0.7313 0.091 Uiso 1 1 calc R . .
C53 C 0.59713(16) 0.0546(2) 0.76200(9) 0.0638(9) Uani 1 1 d . . .
H53A H 0.5772 0.0103 0.7788 0.096 Uiso 1 1 calc R A .
H53B H 0.5611 0.0881 0.7493 0.096 Uiso 1 1 calc R . .
H53C H 0.6255 0.0951 0.7769 0.096 Uiso 1 1 calc R . .
C54 C 0.50425(15) -0.0577(2) 0.61189(9) 0.0596(8) Uani 1 1 d . A .
H54 H 0.5384 -0.0168 0.6007 0.071 Uiso 1 1 calc R . .
C55 C 0.49568(18) -0.1358(2) 0.58465(9) 0.0777(11) Uani 1 1 d . . .
H55A H 0.5364 -0.1726 0.5855 0.117 Uiso 1 1 calc R A .
H55B H 0.4885 -0.1135 0.5588 0.117 Uiso 1 1 calc R . .
H55C H 0.4566 -0.1712 0.5922 0.117 Uiso 1 1 calc R . .
C56 C 0.43701(17) -0.0061(2) 0.61468(13) 0.0883(13) Uani 1 1 d . . .
H56A H 0.4024 -0.0444 0.6256 0.132 Uiso 1 1 calc R A .
H56B H 0.4225 0.0130 0.5893 0.132 Uiso 1 1 calc R . .
H56C H 0.4436 0.0459 0.6309 0.132 Uiso 1 1 calc R . .
Cl1A Cl 0.7906(2) 0.0627(3) 0.67175(10) 0.0365(8) Uani 0.50 1 d P A 1
O1A O 0.6521(3) -0.1128(4) 0.56192(17) 0.0579(16) Uani 0.50 1 d P A 1
C1A C 0.6814(8) -0.0730(9) 0.5838(3) 0.032(2) Uani 0.50 1 d P A 1
H1 H 0.7041(11) -0.0761(13) 0.6503(5) 0.048(7) Uiso 1 1 d D A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1 Ru1 C1A 85.1(10) . . ?
H1 Ru1 C1 88.5(11) . . ?
C1A Ru1 C1 172.9(8) . . ?
H1 Ru1 C2 179.3(9) . . ?
C1A Ru1 C2 94.3(5) . . ?
C1 Ru1 C2 92.1(7) . . ?
H1 Ru1 C3 84.8(9) . . ?
C1A Ru1 C3 88.7(4) . . ?
C1 Ru1 C3 93.8(7) . . ?
C2 Ru1 C3 94.80(8) . . ?
H1 Ru1 C30 85.3(9) . . ?
C1A Ru1 C30 89.4(4) . . ?
C1 Ru1 C30 87.0(7) . . ?
C2 Ru1 C30 95.06(8) . . ?
C3 Ru1 C30 170.07(8) . . ?
H1 Ru1 Cl1 85.8(9) . . ?
C1A Ru1 Cl1 3.2(5) . . ?
C1 Ru1 Cl1 174.3(7) . . ?
C2 Ru1 Cl1 93.57(12) . . ?
C3 Ru1 Cl1 85.65(11) . . ?
C30 Ru1 Cl1 92.60(11) . . ?
H1 Ru1 Cl1A 87.2(9) . . ?
C1A Ru1 Cl1A 171.9(5) . . ?
C1 Ru1 Cl1A 1.5(8) . . ?
C2 Ru1 Cl1A 93.42(14) . . ?
C3 Ru1 Cl1A 92.90(13) . . ?
C30 Ru1 Cl1A 87.65(13) . . ?
Cl1 Ru1 Cl1A 172.96(16) . . ?
C3 N1 C4 112.13(18) . . ?
C3 N1 C6 130.30(18) . . ?
C4 N1 C6 117.47(18) . . ?
C3 N2 C5 112.30(19) . . ?
C3 N2 C18 128.24(18) . . ?
C5 N2 C18 118.76(18) . . ?
C30 N3 C31 112.37(18) . . ?
C30 N3 C33 128.53(17) . . ?
C31 N3 C33 118.79(18) . . ?
C30 N4 C32 112.20(18) . . ?
C30 N4 C45 129.11(19) . . ?
C32 N4 C45 118.33(18) . . ?
O1 C1 Ru1 174(2) . . ?
O2 C2 Ru1 179.8(3) . . ?
N1 C3 N2 101.82(17) . . ?
N1 C3 Ru1 128.32(15) . . ?
N2 C3 Ru1 129.16(15) . . ?
C5 C4 N1 106.7(2) . . ?
C4 C5 N2 107.0(2) . . ?
C7 C6 C11 123.3(2) . . ?
C7 C6 N1 118.0(2) . . ?
C11 C6 N1 117.9(2) . . ?
C6 C7 C8 117.0(2) . . ?
C6 C7 C12 123.0(2) . . ?
C8 C7 C12 119.9(2) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 121.8(3) . . ?
C10 C11 C6 116.4(2) . . ?
C10 C11 C15 121.5(2) . . ?
C6 C11 C15 122.0(2) . . ?
C14 C12 C7 112.1(2) . . ?
C14 C12 C13 111.6(3) . . ?
C7 C12 C13 109.7(2) . . ?
C11 C15 C17 113.7(2) . . ?
C11 C15 C16 110.2(2) . . ?
C17 C15 C16 109.6(2) . . ?
C23 C18 C19 123.3(2) . . ?
C23 C18 N2 118.9(2) . . ?
C19 C18 N2 117.5(2) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C24 120.6(3) . . ?
C18 C19 C24 122.4(2) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 120.6(3) . . ?
C21 C22 C23 121.4(3) . . ?
C18 C23 C22 116.5(3) . . ?
C18 C23 C27 123.1(2) . . ?
C22 C23 C27 120.3(3) . . ?
C19 C24 C26 112.9(3) . . ?
C19 C24 C25 110.3(3) . . ?
C26 C24 C25 110.3(3) . . ?
C23 C27 C29 112.8(3) . . ?
C23 C27 C28 109.6(2) . . ?
C29 C27 C28 110.4(3) . . ?
N3 C30 N4 101.93(17) . . ?
N3 C30 Ru1 129.55(14) . . ?
N4 C30 Ru1 128.12(15) . . ?
C32 C31 N3 106.5(2) . . ?
C31 C32 N4 106.9(2) . . ?
C34 C33 C38 123.4(2) . . ?
C34 C33 N3 118.6(2) . . ?
C38 C33 N3 117.7(2) . . ?
C33 C34 C35 117.1(2) . . ?
C33 C34 C39 122.4(2) . . ?
C35 C34 C39 120.5(2) . . ?
C36 C35 C34 120.9(3) . . ?
C37 C36 C35 120.8(2) . . ?
C36 C37 C38 121.4(2) . . ?
C37 C38 C33 116.3(2) . . ?
C37 C38 C42 121.4(2) . . ?
C33 C38 C42 122.3(2) . . ?
C34 C39 C41 109.9(2) . . ?
C34 C39 C40 112.5(2) . . ?
C41 C39 C40 110.7(2) . . ?
C38 C42 C44 111.4(2) . . ?
C38 C42 C43 113.1(2) . . ?
C44 C42 C43 110.2(3) . . ?
C46 C45 C50 123.5(2) . . ?
C46 C45 N4 118.5(2) . . ?
C50 C45 N4 117.5(2) . . ?
C45 C46 C47 116.8(2) . . ?
C45 C46 C51 122.5(2) . . ?
C47 C46 C51 120.6(2) . . ?
C48 C47 C46 121.0(3) . . ?
C47 C48 C49 120.9(2) . . ?
C48 C49 C50 120.6(3) . . ?
C49 C50 C45 117.0(2) . . ?
C49 C50 C54 120.2(2) . . ?
C45 C50 C54 122.8(2) . . ?
C46 C51 C52 112.5(2) . . ?
C46 C51 C53 110.6(2) . . ?
C52 C51 C53 110.8(2) . . ?
C50 C54 C55 113.6(3) . . ?
C50 C54 C56 110.9(3) . . ?
C55 C54 C56 109.8(3) . . ?
O1A C1A Ru1 177.6(14) . . ?
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 H1 1.601(9) . ?
Ru1 C1A 1.912(10) . ?
Ru1 C1 1.920(11) . ?
Ru1 C2 1.975(2) . ?
Ru1 C3 2.126(2) . ?
Ru1 C30 2.128(2) . ?
Ru1 Cl1 2.379(2) . ?
Ru1 Cl1A 2.387(3) . ?
O1 C1 1.134(11) . ?
O2 C2 1.139(3) . ?
N1 C3 1.373(3) . ?
N1 C4 1.389(3) . ?
N1 C6 1.456(3) . ?
N2 C3 1.377(3) . ?
N2 C5 1.380(3) . ?
N2 C18 1.448(3) . ?
N3 C30 1.370(3) . ?
N3 C31 1.385(3) . ?
N3 C33 1.450(3) . ?
N4 C30 1.371(3) . ?
N4 C32 1.384(3) . ?
N4 C45 1.452(3) . ?
C4 C5 1.332(3) . ?
C6 C7 1.390(3) . ?
C6 C11 1.401(3) . ?
C7 C8 1.407(3) . ?
C7 C12 1.518(4) . ?
C8 C9 1.371(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.401(3) . ?
C11 C15 1.509(4) . ?
C12 C14 1.517(4) . ?
C12 C13 1.528(4) . ?
C15 C17 1.535(4) . ?
C15 C16 1.540(4) . ?
C18 C23 1.397(3) . ?
C18 C19 1.400(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.514(4) . ?
C20 C21 1.371(4) . ?
C21 C22 1.371(4) . ?
C22 C23 1.402(4) . ?
C23 C27 1.513(4) . ?
C24 C26 1.530(4) . ?
C24 C25 1.535(4) . ?
C27 C29 1.533(4) . ?
C27 C28 1.541(4) . ?
C31 C32 1.332(3) . ?
C33 C34 1.389(3) . ?
C33 C38 1.404(3) . ?
C34 C35 1.401(3) . ?
C34 C39 1.522(3) . ?
C35 C36 1.371(4) . ?
C36 C37 1.367(4) . ?
C37 C38 1.402(3) . ?
C38 C42 1.512(4) . ?
C39 C41 1.526(3) . ?
C39 C40 1.527(4) . ?
C42 C44 1.520(4) . ?
C42 C43 1.525(4) . ?
C45 C46 1.395(3) . ?
C45 C50 1.402(4) . ?
C46 C47 1.398(3) . ?
C46 C51 1.515(4) . ?
C47 C48 1.375(4) . ?
C48 C49 1.384(4) . ?
C49 C50 1.395(3) . ?
C50 C54 1.514(4) . ?
C51 C52 1.516(4) . ?
C51 C53 1.536(3) . ?
C54 C55 1.530(4) . ?
C54 C56 1.548(5) . ?
O1A C1A 1.133(10) . ?
