#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:07:28 +0100 (vie 25 de mar de 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003761.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_7003761
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 H77 Cl N4 O2 Ru'
_chemical_formula_weight         974.74
_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                 92.022(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6590(3)
_cell_length_b                   15.1810(2)
_cell_length_c                   35.1910(6)
_cell_measurement_reflns_used    36723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     10496.0(3)
_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 0.847
_diffrn_measured_fraction_theta_max 0.847
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33921
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12955
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                8178
_reflns_number_total             12955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719373d.txt
_cod_data_source_block           c:\x-ray\kappa\k07mkw7\maxus\k07mkw7
_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               7003761
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 0.732179(9) -0.007107(11) 0.619344(6) 0.01931(7) Uani 1 1 d D . .
Cl1 Cl 0.67014(12) -0.09554(14) 0.57378(7) 0.0288(6) Uani 0.50 1 d P A 2
Cl1A Cl 0.78747(11) 0.06588(14) 0.67278(7) 0.0257(6) Uani 0.50 1 d P A 1
O1 O 0.79160(9) 0.12058(11) 0.55938(6) 0.0407(6) Uani 1 1 d . . .
O2 O 0.8033(4) 0.0845(5) 0.6867(2) 0.0359(16) Uani 0.50 1 d PU A 2
O2A O 0.6483(3) -0.1143(4) 0.5616(2) 0.0368(14) Uani 0.50 1 d PU A 1
N1 N 0.85220(9) -0.11419(11) 0.58363(7) 0.0237(5) Uani 1 1 d . . .
N2 N 0.81892(9) -0.17877(12) 0.63449(7) 0.0243(5) Uani 1 1 d . . .
N3 N 0.59514(9) 0.05351(11) 0.65457(6) 0.0231(5) Uani 1 1 d . . .
N4 N 0.63699(9) 0.16054(11) 0.62239(6) 0.0218(5) Uani 1 1 d . . .
C1 C 0.76969(11) 0.07409(15) 0.58127(9) 0.0266(7) Uani 1 1 d . A .
C2 C 0.7760(7) 0.0485(8) 0.6607(3) 0.0193(19) Uani 0.50 1 d PU A 2
C3 C 0.80977(11) -0.10467(14) 0.61309(8) 0.0208(6) Uani 1 1 d . A .
C4 C 0.89507(12) -0.19405(14) 0.58625(9) 0.0310(7) Uani 1 1 d . A .
H4A H 0.9424 -0.1796 0.5945 0.037 Uiso 1 1 calc R . .
H4B H 0.8953 -0.2258 0.5617 0.037 Uiso 1 1 calc R . .
C5 C 0.85997(12) -0.24674(15) 0.61593(8) 0.0316(7) Uani 1 1 d . A .
H5A H 0.8308 -0.2933 0.6042 0.038 Uiso 1 1 calc R . .
H5B H 0.8932 -0.2741 0.6342 0.038 Uiso 1 1 calc R . .
C6 C 0.87551(12) -0.04956(15) 0.55704(9) 0.0266(7) Uani 1 1 d . A .
C7 C 0.85392(13) -0.05604(16) 0.51895(10) 0.0315(7) Uani 1 1 d . . .
C8 C 0.88058(14) 0.00437(17) 0.49329(10) 0.0408(8) Uani 1 1 d . A .
H8 H 0.8659 0.0026 0.4673 0.049 Uiso 1 1 calc R . .
C9 C 0.92784(14) 0.06635(18) 0.50537(11) 0.0476(10) Uani 1 1 d . . .
H9 H 0.9450 0.1073 0.4877 0.057 Uiso 1 1 calc R A .
C10 C 0.95020(13) 0.06936(17) 0.54252(11) 0.0410(9) Uani 1 1 d . A .
H10 H 0.9833 0.1121 0.5501 0.049 Uiso 1 1 calc R . .
C11 C 0.92585(12) 0.01138(15) 0.56971(10) 0.0320(8) Uani 1 1 d . . .
C12 C 0.80759(14) -0.12901(17) 0.50403(9) 0.0379(8) Uani 1 1 d . A .
H12 H 0.7905 -0.1621 0.5263 0.045 Uiso 1 1 calc R . .
C13 C 0.84792(16) -0.19347(19) 0.47974(10) 0.0527(10) Uani 1 1 d . . .
H13A H 0.8622 -0.1635 0.4567 0.079 Uiso 1 1 calc R A .
H13B H 0.8191 -0.2439 0.4727 0.079 Uiso 1 1 calc R . .
H13C H 0.8882 -0.2141 0.4944 0.079 Uiso 1 1 calc R . .
C14 C 0.74582(14) -0.0946(2) 0.48069(10) 0.0524(9) Uani 1 1 d . . .
H14A H 0.7200 -0.0537 0.4962 0.079 Uiso 1 1 calc R A .
H14B H 0.7166 -0.1441 0.4729 0.079 Uiso 1 1 calc R . .
H14C H 0.7613 -0.0638 0.4581 0.079 Uiso 1 1 calc R . .
C15 C 0.95516(13) 0.01289(17) 0.60970(11) 0.0408(9) Uani 1 1 d . A .
H15 H 0.9295 -0.0308 0.6249 0.049 Uiso 1 1 calc R . .
C16 C 1.03072(13) -0.0147(2) 0.61091(11) 0.0567(11) Uani 1 1 d . . .
H16A H 1.0350 -0.0736 0.5999 0.085 Uiso 1 1 calc R A .
H16B H 1.0482 -0.0153 0.6373 0.085 Uiso 1 1 calc R . .
H16C H 1.0570 0.0274 0.5962 0.085 Uiso 1 1 calc R . .
C17 C 0.94801(15) 0.10427(18) 0.62868(11) 0.0579(11) Uani 1 1 d . . .
H17A H 0.9751 0.1476 0.6152 0.087 Uiso 1 1 calc R A .
H17B H 0.9643 0.1009 0.6553 0.087 Uiso 1 1 calc R . .
H17C H 0.9001 0.1222 0.6276 0.087 Uiso 1 1 calc R . .
C18 C 0.79372(12) -0.20361(15) 0.67091(9) 0.0271(7) Uani 1 1 d . A .
C19 C 0.73959(13) -0.26504(15) 0.67145(9) 0.0319(7) Uani 1 1 d . . .
C20 C 0.72397(16) -0.29814(18) 0.70731(11) 0.0439(9) Uani 1 1 d . A .
H20 H 0.6869 -0.3380 0.7090 0.053 Uiso 1 1 calc R . .
C21 C 0.75951(18) -0.27576(19) 0.73976(11) 0.0530(10) Uani 1 1 d . . .
H21 H 0.7477 -0.3010 0.7633 0.064 Uiso 1 1 calc R A .
C22 C 0.81277(16) -0.21627(19) 0.73854(10) 0.0491(9) Uani 1 1 d . A .
H22 H 0.8374 -0.2010 0.7613 0.059 Uiso 1 1 calc R . .
C23 C 0.83068(14) -0.17827(17) 0.70383(10) 0.0347(8) Uani 1 1 d . . .
C24 C 0.70291(13) -0.29755(15) 0.63603(10) 0.0351(8) Uani 1 1 d . A .
H24 H 0.7222 -0.2662 0.6138 0.042 Uiso 1 1 calc R . .
C25 C 0.71496(15) -0.39660(16) 0.63083(11) 0.0491(10) Uani 1 1 d . . .
H25A H 0.7640 -0.4081 0.6303 0.074 Uiso 1 1 calc R A .
H25B H 0.6929 -0.4161 0.6069 0.074 Uiso 1 1 calc R . .
H25C H 0.6957 -0.4288 0.6520 0.074 Uiso 1 1 calc R . .
C26 C 0.62713(13) -0.27753(18) 0.63635(10) 0.0489(10) Uani 1 1 d . . .
H26A H 0.6069 -0.3088 0.6575 0.073 Uiso 1 1 calc R A .
H26B H 0.6053 -0.2968 0.6123 0.073 Uiso 1 1 calc R . .
H26C H 0.6204 -0.2140 0.6394 0.073 Uiso 1 1 calc R . .
C27 C 0.89019(13) -0.11435(19) 0.70221(10) 0.0438(9) Uani 1 1 d . A .
H27 H 0.8818 -0.0755 0.6796 0.053 Uiso 1 1 calc R . .
C28 C 0.95737(14) -0.1636(2) 0.69639(12) 0.0743(13) Uani 1 1 d . . .
H28A H 0.9661 -0.2043 0.7176 0.111 Uiso 1 1 calc R A .
H28B H 0.9947 -0.1211 0.6953 0.111 Uiso 1 1 calc R . .
H28C H 0.9540 -0.1969 0.6725 0.111 Uiso 1 1 calc R . .
C29 C 0.89734(14) -0.0545(2) 0.73727(10) 0.0533(10) Uani 1 1 d . . .
H29A H 0.8545 -0.0228 0.7407 0.080 Uiso 1 1 calc R A .
H29B H 0.9341 -0.0120 0.7337 0.080 Uiso 1 1 calc R . .
H29C H 0.9079 -0.0904 0.7599 0.080 Uiso 1 1 calc R . .
C30 C 0.64654(10) 0.07451(14) 0.63150(8) 0.0181(5) Uani 1 1 d . A .
C31 C 0.57339(12) 0.19740(15) 0.63688(9) 0.0320(7) Uani 1 1 d . A .
H31A H 0.5372 0.2004 0.6167 0.038 Uiso 1 1 calc R . .
H31B H 0.5808 0.2568 0.6479 0.038 Uiso 1 1 calc R . .
C32 C 0.55662(12) 0.13145(15) 0.66686(9) 0.0327(8) Uani 1 1 d . A .
H32A H 0.5723 0.1515 0.6925 0.039 Uiso 1 1 calc R . .
H32B H 0.5071 0.1193 0.6669 0.039 Uiso 1 1 calc R . .
C33 C 0.66846(11) 0.21245(14) 0.59366(9) 0.0237(7) Uani 1 1 d . A .
C34 C 0.71683(12) 0.27620(15) 0.60614(9) 0.0261(7) Uani 1 1 d . . .
C35 C 0.74287(13) 0.33075(16) 0.57771(10) 0.0347(8) Uani 1 1 d . A .
H35 H 0.7762 0.3737 0.5847 0.042 Uiso 1 1 calc R . .
C36 C 0.72171(14) 0.32386(17) 0.54057(10) 0.0396(9) Uani 1 1 d . . .
H36 H 0.7406 0.3617 0.5222 0.047 Uiso 1 1 calc R A .
C37 C 0.67318(13) 0.26256(16) 0.52923(9) 0.0325(7) Uani 1 1 d . A .
H37 H 0.6587 0.2590 0.5032 0.039 Uiso 1 1 calc R . .
C38 C 0.64523(12) 0.20551(15) 0.55589(9) 0.0261(7) Uani 1 1 d . . .
C39 C 0.73716(12) 0.28904(15) 0.64732(9) 0.0291(7) Uani 1 1 d . A .
H39 H 0.7193 0.2382 0.6620 0.035 Uiso 1 1 calc R . .
C40 C 0.81477(12) 0.29274(18) 0.65422(10) 0.0437(9) Uani 1 1 d . . .
H40A H 0.8358 0.2418 0.6421 0.066 Uiso 1 1 calc R A .
H40B H 0.8255 0.2916 0.6816 0.066 Uiso 1 1 calc R . .
H40C H 0.8325 0.3471 0.6433 0.066 Uiso 1 1 calc R . .
C41 C 0.70518(14) 0.37357(17) 0.66243(10) 0.0455(9) Uani 1 1 d . . .
H41A H 0.7211 0.4242 0.6479 0.068 Uiso 1 1 calc R A .
H41B H 0.7185 0.3810 0.6893 0.068 Uiso 1 1 calc R . .
H41C H 0.6555 0.3696 0.6597 0.068 Uiso 1 1 calc R . .
C42 C 0.59091(13) 0.14014(16) 0.54266(9) 0.0333(7) Uani 1 1 d . A .
H42 H 0.5787 0.1036 0.5650 0.040 Uiso 1 1 calc R . .
C43 C 0.61640(14) 0.07814(18) 0.51203(9) 0.0449(9) Uani 1 1 d . . .
H43A H 0.6258 0.1120 0.4891 0.067 Uiso 1 1 calc R A .
H43B H 0.5815 0.0337 0.5060 0.067 Uiso 1 1 calc R . .
H43C H 0.6582 0.0489 0.5214 0.067 Uiso 1 1 calc R . .
C44 C 0.52608(13) 0.18725(19) 0.52782(10) 0.0477(9) Uani 1 1 d . . .
H44A H 0.5099 0.2270 0.5475 0.072 Uiso 1 1 calc R A .
H44B H 0.4908 0.1435 0.5215 0.072 Uiso 1 1 calc R . .
H44C H 0.5362 0.2213 0.5050 0.072 Uiso 1 1 calc R . .
C45 C 0.57382(11) -0.02998(15) 0.66990(9) 0.0235(7) Uani 1 1 d . A .
C46 C 0.52611(12) -0.08003(15) 0.64791(9) 0.0279(7) Uani 1 1 d . . .
C47 C 0.50025(12) -0.15543(16) 0.66493(9) 0.0331(8) Uani 1 1 d . A .
H47 H 0.4671 -0.1898 0.6514 0.040 Uiso 1 1 calc R . .
C48 C 0.52167(13) -0.18093(16) 0.70069(10) 0.0360(8) Uani 1 1 d . . .
H48 H 0.5046 -0.2338 0.7112 0.043 Uiso 1 1 calc R A .
C49 C 0.56822(13) -0.13020(16) 0.72183(9) 0.0332(7) Uani 1 1 d . A .
H49 H 0.5828 -0.1486 0.7466 0.040 Uiso 1 1 calc R . .
C50 C 0.59359(12) -0.05185(15) 0.70661(9) 0.0262(7) Uani 1 1 d . . .
C51 C 0.50292(13) -0.05422(17) 0.60817(10) 0.0379(8) Uani 1 1 d . A .
H51 H 0.5401 -0.0184 0.5971 0.045 Uiso 1 1 calc R . .
C52 C 0.48969(15) -0.1328(2) 0.58188(10) 0.0509(9) Uani 1 1 d . . .
H52A H 0.5282 -0.1738 0.5841 0.076 Uiso 1 1 calc R A .
H52B H 0.4844 -0.1122 0.5556 0.076 Uiso 1 1 calc R . .
H52C H 0.4480 -0.1630 0.5891 0.076 Uiso 1 1 calc R . .
C53 C 0.43844(15) 0.00390(19) 0.60813(12) 0.0595(11) Uani 1 1 d . . .
H53A H 0.4024 -0.0269 0.6214 0.089 Uiso 1 1 calc R A .
H53B H 0.4230 0.0159 0.5818 0.089 Uiso 1 1 calc R . .
H53C H 0.4489 0.0596 0.6211 0.089 Uiso 1 1 calc R . .
C54 C 0.63950(12) 0.00693(15) 0.73178(9) 0.0291(6) Uani 1 1 d . A .
H54 H 0.6558 0.0567 0.7159 0.035 Uiso 1 1 calc R . .
C55 C 0.70165(13) -0.04334(19) 0.74732(9) 0.0433(9) Uani 1 1 d . . .
H55A H 0.6869 -0.0908 0.7640 0.065 Uiso 1 1 calc R A .
H55B H 0.7317 -0.0030 0.7618 0.065 Uiso 1 1 calc R . .
H55C H 0.7263 -0.0685 0.7262 0.065 Uiso 1 1 calc R . .
C56 C 0.60006(14) 0.04610(19) 0.76480(9) 0.0433(9) Uani 1 1 d . . .
H56A H 0.5841 -0.0016 0.7810 0.065 Uiso 1 1 calc R A .
H56B H 0.5610 0.0796 0.7546 0.065 Uiso 1 1 calc R . .
H56C H 0.6301 0.0852 0.7799 0.065 Uiso 1 1 calc R . .
C2A C 0.6816(6) -0.0723(7) 0.5839(3) 0.026(2) Uani 0.50 1 d PU A 1
H1 H 0.6984(10) -0.0711(12) 0.6493(5) 0.031(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'
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'
Cl Cl 0.1484 0.1585 '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 C2A 83.9(9) . . ?
H1 Ru1 C2 87.3(10) . . ?
C2A Ru1 C2 171.1(6) . . ?
H1 Ru1 C1 177.2(8) . . ?
C2A Ru1 C1 94.6(5) . . ?
C2 Ru1 C1 94.2(5) . . ?
H1 Ru1 C3 87.8(7) . . ?
C2A Ru1 C3 85.9(4) . . ?
C2 Ru1 C3 94.7(4) . . ?
C1 Ru1 C3 94.43(9) . . ?
H1 Ru1 C30 82.6(7) . . ?
C2A Ru1 C30 92.1(4) . . ?
C2 Ru1 C30 85.8(4) . . ?
C1 Ru1 C30 95.10(9) . . ?
C3 Ru1 C30 170.39(9) . . ?
H1 Ru1 Cl1 83.5(8) . . ?
C2A Ru1 Cl1 2.2(4) . . ?
C2 Ru1 Cl1 170.7(5) . . ?
C1 Ru1 Cl1 95.10(10) . . ?
C3 Ru1 Cl1 83.76(9) . . ?
C30 Ru1 Cl1 94.17(9) . . ?
H1 Ru1 Cl1A 87.2(8) . . ?
C2A Ru1 Cl1A 170.9(4) . . ?
C2 Ru1 Cl1A 0.7(5) . . ?
C1 Ru1 Cl1A 94.21(10) . . ?
C3 Ru1 Cl1A 95.44(9) . . ?
C30 Ru1 Cl1A 85.08(9) . . ?
Cl1 Ru1 Cl1A 170.69(9) . . ?
C3 N1 C6 129.75(18) . . ?
C3 N1 C4 113.8(2) . . ?
C6 N1 C4 113.91(18) . . ?
C3 N2 C18 131.70(19) . . ?
C3 N2 C5 113.3(2) . . ?
C18 N2 C5 114.91(19) . . ?
C30 N3 C45 131.41(18) . . ?
C30 N3 C32 112.79(18) . . ?
C45 N3 C32 115.76(18) . . ?
C30 N4 C33 129.36(19) . . ?
C30 N4 C31 113.27(18) . . ?
C33 N4 C31 115.17(17) . . ?
O1 C1 Ru1 179.6(2) . . ?
O2 C2 Ru1 179.3(16) . . ?
N1 C3 N2 105.12(18) . . ?
N1 C3 Ru1 127.53(18) . . ?
N2 C3 Ru1 126.49(17) . . ?
N1 C4 C5 101.85(18) . . ?
N2 C5 C4 101.95(18) . . ?
C7 C6 C11 122.3(3) . . ?
C7 C6 N1 118.9(2) . . ?
C11 C6 N1 118.4(3) . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C12 122.9(3) . . ?
C8 C7 C12 119.2(3) . . ?
C9 C8 C7 120.7(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C11 C6 116.7(3) . . ?
C10 C11 C15 120.2(3) . . ?
C6 C11 C15 123.1(3) . . ?
C7 C12 C14 113.0(2) . . ?
C7 C12 C13 110.0(2) . . ?
C14 C12 C13 109.5(3) . . ?
C11 C15 C16 111.0(3) . . ?
C11 C15 C17 112.4(3) . . ?
C16 C15 C17 109.5(2) . . ?
C23 C18 C19 122.6(3) . . ?
C23 C18 N2 118.7(2) . . ?
C19 C18 N2 117.8(3) . . ?
C20 C19 C18 115.9(3) . . ?
C20 C19 C24 121.0(3) . . ?
C18 C19 C24 123.0(3) . . ?
C21 C20 C19 122.9(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C23 120.5(3) . . ?
C18 C23 C22 117.9(3) . . ?
C18 C23 C27 121.4(3) . . ?
C22 C23 C27 120.7(3) . . ?
C19 C24 C26 111.7(2) . . ?
C19 C24 C25 110.5(2) . . ?
C26 C24 C25 110.6(2) . . ?
C23 C27 C29 113.3(3) . . ?
C23 C27 C28 111.1(2) . . ?
C29 C27 C28 109.9(2) . . ?
N3 C30 N4 105.54(18) . . ?
N3 C30 Ru1 126.17(16) . . ?
N4 C30 Ru1 127.73(16) . . ?
N4 C31 C32 101.53(18) . . ?
N3 C32 C31 101.59(19) . . ?
C38 C33 C34 122.8(2) . . ?
C38 C33 N4 119.6(2) . . ?
C34 C33 N4 117.2(3) . . ?
C35 C34 C33 116.0(3) . . ?
C35 C34 C39 121.2(2) . . ?
C33 C34 C39 122.7(2) . . ?
C36 C35 C34 122.0(3) . . ?
C35 C36 C37 120.9(3) . . ?
C36 C37 C38 120.4(3) . . ?
C33 C38 C37 117.9(2) . . ?
C33 C38 C42 123.0(2) . . ?
C37 C38 C42 119.1(3) . . ?
C34 C39 C41 110.2(2) . . ?
C34 C39 C40 112.7(2) . . ?
C41 C39 C40 109.4(2) . . ?
C38 C42 C43 112.0(2) . . ?
C38 C42 C44 111.5(2) . . ?
C43 C42 C44 109.6(3) . . ?
C50 C45 C46 122.9(2) . . ?
C50 C45 N3 119.1(2) . . ?
C46 C45 N3 117.5(3) . . ?
C47 C46 C45 116.7(3) . . ?
C47 C46 C51 120.6(3) . . ?
C45 C46 C51 122.7(2) . . ?
C48 C47 C46 121.4(3) . . ?
C47 C48 C49 120.7(2) . . ?
C48 C49 C50 120.1(3) . . ?
C45 C50 C49 118.0(3) . . ?
C45 C50 C54 123.0(2) . . ?
C49 C50 C54 118.9(3) . . ?
C46 C51 C52 113.5(2) . . ?
C46 C51 C53 111.8(3) . . ?
C52 C51 C53 108.9(3) . . ?
C55 C54 C50 111.4(2) . . ?
C55 C54 C56 109.9(3) . . ?
C50 C54 C56 111.1(2) . . ?
O2A C2A Ru1 178.9(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 1.595(9) . ?
Ru1 C2A 1.855(7) . ?
Ru1 C2 1.867(7) . ?
Ru1 C1 1.982(3) . ?
Ru1 C3 2.143(2) . ?
Ru1 C30 2.146(2) . ?
Ru1 Cl1 2.3922(19) . ?
Ru1 Cl1A 2.4086(19) . ?
O1 C1 1.140(3) . ?
O2 C2 1.179(8) . ?
O2A C2A 1.190(8) . ?
N1 C3 1.361(3) . ?
N1 C6 1.442(3) . ?
N1 C4 1.477(3) . ?
N2 C3 1.362(3) . ?
N2 C18 1.440(3) . ?
N2 C5 1.476(3) . ?
N3 C30 1.356(3) . ?
N3 C45 1.445(3) . ?
N3 C32 1.478(3) . ?
N4 C30 1.356(3) . ?
N4 C33 1.439(3) . ?
N4 C31 1.477(3) . ?
C4 C5 1.503(3) . ?
C6 C7 1.395(4) . ?
C6 C11 1.415(4) . ?
C7 C8 1.402(4) . ?
C7 C12 1.516(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.365(4) . ?
C10 C11 1.397(4) . ?
C11 C15 1.502(4) . ?
C12 C14 1.534(4) . ?
C12 C13 1.538(4) . ?
C15 C16 1.542(4) . ?
C15 C17 1.548(4) . ?
C18 C23 1.400(4) . ?
C18 C19 1.416(3) . ?
C19 C20 1.403(4) . ?
C19 C24 1.501(4) . ?
C20 C21 1.360(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.407(4) . ?
C23 C27 1.523(4) . ?
C24 C26 1.521(3) . ?
C24 C25 1.534(3) . ?
C27 C29 1.535(4) . ?
C27 C28 1.538(4) . ?
C31 C32 1.500(3) . ?
C33 C38 1.394(4) . ?
C33 C34 1.416(3) . ?
C34 C35 1.409(4) . ?
C34 C39 1.502(4) . ?
C35 C36 1.362(4) . ?
C36 C37 1.382(4) . ?
C37 C38 1.403(3) . ?
C38 C42 1.519(3) . ?
C39 C41 1.533(3) . ?
C39 C40 1.538(3) . ?
C42 C43 1.529(4) . ?
C42 C44 1.537(3) . ?
C45 C50 1.377(4) . ?
C45 C46 1.416(4) . ?
C46 C47 1.396(3) . ?
C46 C51 1.507(4) . ?
C47 C48 1.369(4) . ?
C48 C49 1.391(4) . ?
C49 C50 1.403(3) . ?
C50 C54 1.529(4) . ?
C51 C52 1.527(4) . ?
C51 C53 1.544(4) . ?
C54 C55 1.526(3) . ?
C54 C56 1.539(4) . ?
