#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2019-06-10 at 13:16:12
#  Using CIFtbx version 3.0.4  1 Sep 2006
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : shelx project
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2019-06-10
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#------------------ AUTHOR DETAILS -------------------------------------------#
 
# Name and address of author for correspondence
 
_publ_contact_author_name      'Werner Kaminsky'
_publ_contact_author_address
;
Department of Chemistry
University of Washington
Seattle
Washington, 98195, USA
;
_publ_contact_author_email       kaminsky@chem.washington.edu
_publ_contact_author_fax         '00(206)6858665'
_publ_contact_author_phone       '00(206)5437585'
 
 
_publ_requested_journal 'Journal title here'
_publ_section_title
;
title here
;
 
loop_
_publ_author_name
_publ_author_address
'Peter Dunn'
;
Center for Molecular Electrocatalysis, EFRC
Pacific Northwest National Laboratory
PSL-509, Mailstop K2-57
PO Box 999
Richland, WA 99352
;
'Werner Kaminsky'
;
Department of Chemistry
BOX 351700
Univ. of Washington 
Seattle, WA 98195 USA
;
 
_publ_section_abstract
;
Abstract here
;
_publ_section_comment
;
Details and comments here
;
 
_publ_section_exptl_prep
;
details of preparation here
;
 
_publ_section_exptl_refinement
;
 All H atoms were initially located in a difference Fourier map and were
 refined with a riding  model. H atoms were placed in geometrically
 idealised positions and constrained to ride on their parent atoms with
 C---H distances in the range 0.95-1.00 Å. Uiso values were fixed
 such that they were 1.2Ueq of their parent atom Ueq for CH's and
 1.5Ueq of their parent atom Ueq in case of methyl groups.
;
 
 
# Insert blank lines between references
 
 
_publ_section_references
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS
(version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA.
 
ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
 
CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.
 
Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.
 
CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.
 
CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.
 
CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.
 
COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.
 
DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.
 
DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
 
DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.
 
DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.
 
DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program
system, Crystallography Laboratory, Radboud University  Nijmegen,
The Netherlands.
 
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
 
EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst.
45, 575-580.
 
enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.
 
EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.
 
JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.
 
MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington,
P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R.,
van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.
 
MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.
 
ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.
 
ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
 
ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
 
PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.
 
PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155.
 
PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.
 
PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.
 
PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.
 
SCHAKAL: Keller, E. (1999) University of Freiburg, Germany.
 
SHELX: Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
 
SHELXT: Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
 
SHELXL: Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
 
SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.
 
SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
 
SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.
 
SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.
 
SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R.
(2005). J. Appl. Cryst. 38, 381-388.
 
SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D.,
& Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.
 
SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.
 
SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.
 
TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.
 
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
 
X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.
 
XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
 
XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_shelx
 
_audit_creation_date                    2019-06-10T13:16:12-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4.3
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_formula_moiety                'C56 H58 N6 Ru, 4(C4 H8 O)'
_chemical_formula_sum                   'C72 H90 N6 O4 Ru'
_chemical_formula_weight                1204.56
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_space_group_name_Hall         '-P 1'
_symmetry_Int_Tables_number             2
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
 
_cell_length_a                          11.2702(7)
_cell_length_b                          11.8317(7)
_cell_length_c                          12.8794(10)
_cell_angle_alpha                       100.208(3)
_cell_angle_beta                        90.767(3)
_cell_angle_gamma                       110.714(3)
_cell_volume                            1575.56(19)
_cell_formula_units_Z                   1
_cell_measurement_temperature           130(2)
_cell_measurement_reflns_used           7431
_cell_measurement_theta_min             2
_cell_measurement_theta_max             20
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              plate
_exptl_crystal_colour                   black
_exptl_crystal_size_max                 0.55
_exptl_crystal_size_mid                 0.46
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.27
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    640
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.303
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.899
_exptl_absorpt_correction_T_max         0.975
_shelx_estimated_absorpt_T_min          0.851
_shelx_estimated_absorpt_T_max          0.97
_exptl_absorpt_process_details          'HKL2008'
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             130(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         'horizonally mounted graphite crystal'
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_area_resol_mean        9
_diffrn_orient_matrix_ub_11             0.026211
_diffrn_orient_matrix_ub_12             0.090679
_diffrn_orient_matrix_ub_13             0.003164
_diffrn_orient_matrix_ub_21             -0.005958
_diffrn_orient_matrix_ub_22             0.013103
_diffrn_orient_matrix_ub_23             0.078328
_diffrn_orient_matrix_ub_31             0.091313
_diffrn_orient_matrix_ub_32             0.009572
_diffrn_orient_matrix_ub_33             0.011022
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_av_R_equivalents         0.0959
_diffrn_reflns_av_unetI/netI            0.1251
_diffrn_reflns_number                   12598
_diffrn_reflns_limit_h_min              -14
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -13
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              17
_diffrn_reflns_theta_min                2.223
_diffrn_reflns_theta_max                28.379
_diffrn_reflns_theta_full               25
_diffrn_measured_fraction_theta_full
                                        0.997
_diffrn_measured_fraction_theta_max
                                        0.977
_diffrn_reflns_Laue_measured_fraction_full
                                        0.997
_diffrn_reflns_Laue_measured_fraction_max
                                        0.977
_diffrn_reflns_point_group_measured_fraction_full
                                        0.997
_diffrn_reflns_point_group_measured_fraction_max
                                        0.977
_reflns_Friedel_coverage                0
_reflns_number_total                    7731
_reflns_number_gt                       5924
_reflns_threshold_expression            'I > 2σ(I)'
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement         'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics           'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
 
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          direct
_atom_sites_solution_hydrogens          geom
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0617P)²+0.6388P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                7731
_refine_ls_number_parameters            399
_refine_ls_number_restraints            60
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0876
_refine_ls_R_factor_gt                  0.0643
_refine_ls_wR_factor_ref                0.1521
_refine_ls_wR_factor_gt                 0.1407
_refine_ls_goodness_of_fit_ref          1.027
_refine_ls_restrained_S_all             1.05
_refine_ls_shift/su_max                 0.003
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.334
_refine_diff_density_min                -1.143
_refine_diff_density_rms                0.101
 
#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
C1 C -0.1582(3) -0.2708(3) -0.0033(2) 0.0180(6) Uani 1 1 d . . . . .
C2 C -0.2350(3) -0.3513(3) 0.0624(2) 0.0206(6) Uani 1 1 d . . . . .
H2 H -0.2765 -0.4382 0.0432 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2365(3) -0.2796(3) 0.1569(2) 0.0216(6) Uani 1 1 d . . . . .
H3 H -0.2794 -0.3066 0.2159 0.026 Uiso 1 1 calc R U . . .
C4 C -0.1605(3) -0.1545(3) 0.1505(2) 0.0182(6) Uani 1 1 d . . . . .
C5 C -0.1360(3) -0.0528(3) 0.2334(2) 0.0187(6) Uani 1 1 d . . . . .
C6 C -0.0625(3) 0.0683(3) 0.2274(2) 0.0186(6) Uani 1 1 d . . . . .
C7 C -0.0378(3) 0.1728(3) 0.3125(2) 0.0220(6) Uani 1 1 d . . . . .
H7 H -0.0684 0.171 0.3808 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0367(3) 0.2736(3) 0.2777(2) 0.0230(7) Uani 1 1 d . . . . .
H8 H 0.068 0.356 0.3164 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0594(3) 0.2319(3) 0.1704(2) 0.0196(6) Uani 1 1 d . . . . .
C10 C -0.1336(3) -0.3107(3) -0.1063(2) 0.0197(6) Uani 1 1 d . . . . .
C11 C -0.1884(3) -0.0774(3) 0.3370(2) 0.0199(6) Uani 1 1 d . . . . .
C12 C -0.1320(3) -0.1315(3) 0.4017(2) 0.0209(6) Uani 1 1 d . . . . .
C13 C -0.1843(3) -0.1584(3) 0.4954(2) 0.0265(7) Uani 1 1 d . . . . .
H13 H -0.1463 -0.1958 0.5385 0.032 Uiso 1 1 calc R U . . .
C14 C -0.2898(4) -0.1325(3) 0.5281(3) 0.0273(7) Uani 1 1 d . . . . .
C15 C -0.3431(3) -0.0768(3) 0.4644(3) 0.0263(7) Uani 1 1 d . . . . .
H15 H -0.4151 -0.0575 0.4861 0.032 Uiso 1 1 calc R U . . .
C16 C -0.2940(3) -0.0485(3) 0.3697(2) 0.0219(6) Uani 1 1 d . . . . .
C17 C -0.3539(4) 0.0137(3) 0.3042(3) 0.0328(8) Uani 1 1 d . . . . .
H17A H -0.2937 0.0969 0.3031 0.049 Uiso 1 1 calc R U . . .
H17B H -0.4313 0.019 0.335 0.049 Uiso 1 1 calc R U . . .
H17C H -0.3757 -0.0341 0.2317 0.049 Uiso 1 1 calc R U . . .
C18 C -0.0146(3) -0.1593(3) 0.3723(3) 0.0287(7) Uani 1 1 d . . . . .
H18A H 0.0244 -0.1742 0.4345 0.043 Uiso 1 1 calc R U . . .
H18B H 0.0463 -0.089 0.3476 0.043 Uiso 1 1 calc R U . . .
H18C H -0.0383 -0.2326 0.3159 0.043 Uiso 1 1 calc R U . . .
C19 C -0.3438(4) -0.1632(3) 0.6308(3) 0.0400(10) Uani 1 1 d . . . . .
H19A H -0.3847 -0.1053 0.6601 0.06 Uiso 1 1 calc R U . . .
H19B H -0.2749 -0.1567 0.6814 0.06 Uiso 1 1 calc R U . . .
H19C H -0.4067 -0.2473 0.6175 0.06 Uiso 1 1 calc R U . . .
C20 C -0.1807(3) -0.4454(3) -0.1510(2) 0.0197(6) Uani 1 1 d . . . . .
C21 C -0.0950(3) -0.5074(3) -0.1539(2) 0.0216(6) Uani 1 1 d . . . . .
C22 C -0.1376(3) -0.6322(3) -0.1991(3) 0.0283(7) Uani 1 1 d . . . . .
H22 H -0.0798 -0.6745 -0.2005 0.034 Uiso 1 1 calc R U . . .
C23 C -0.2612(3) -0.6966(3) -0.2421(3) 0.0294(7) Uani 1 1 d . . . . .
C24 C -0.3438(3) -0.6334(3) -0.2380(3) 0.0280(7) Uani 1 1 d . . . . .
H24 H -0.4293 -0.6768 -0.2668 0.034 Uiso 1 1 calc R U . . .
C25 C -0.3072(3) -0.5095(3) -0.1936(2) 0.0235(7) Uani 1 1 d . . . . .
C26 C -0.4022(4) -0.4462(3) -0.1924(3) 0.0347(8) Uani 1 1 d . . . . .
H26A H -0.4532 -0.4737 -0.2606 0.052 Uiso 1 1 calc R U . . .
H26B H -0.357 -0.3568 -0.1803 0.052 Uiso 1 1 calc R U . . .
H26C H -0.4582 -0.4668 -0.1356 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0416(3) -0.4411(3) -0.1119(3) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.0875 -0.3907 -0.1616 0.043 Uiso 1 1 calc R U . . .
H27B H 0.0806 -0.5014 -0.1035 0.043 Uiso 1 1 calc R U . . .
H27C H 0.0461 -0.388 -0.0431 0.043 Uiso 1 1 calc R U . . .
C28 C -0.3038(4) -0.8311(3) -0.2911(4) 0.0475(11) Uani 1 1 d . . . . .
H28A H -0.2318 -0.8494 -0.3214 0.071 Uiso 1 1 calc R U . . .
H28B H -0.3719 -0.8514 -0.3471 0.071 Uiso 1 1 calc R U . . .
H28C H -0.3355 -0.8803 -0.2367 0.071 Uiso 1 1 calc R U . . .
O1 O 0.4246(3) 0.1429(3) 0.0445(3) 0.0585(9) Uani 1 1 d D . . . .
C29 C 0.4957(4) 0.2260(4) -0.0190(3) 0.0418(9) Uani 1 1 d D . . . .
H29A H 0.4603 0.2912 -0.0212 0.05 Uiso 1 1 calc R U . . .
H29B H 0.4937 0.1818 -0.0923 0.05 Uiso 1 1 calc R U . . .
C30 C 0.6271(5) 0.2797(5) 0.0314(5) 0.0720(16) Uani 1 1 d D . . . .
H30A H 0.6424 0.3607 0.0776 0.086 Uiso 1 1 calc R U . . .
H30B H 0.6897 0.2904 -0.0226 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6365(4) 0.1889(5) 0.0949(4) 0.0580(13) Uani 1 1 d D . . . .
H31A H 0.6614 0.1243 0.0516 0.07 Uiso 1 1 calc R U . . .
H31B H 0.6986 0.2299 0.1574 0.07 Uiso 1 1 calc R U . . .
C32 C 0.5087(4) 0.1382(5) 0.1261(4) 0.0572(13) Uani 1 1 d D . . . .
H32A H 0.489 0.052 0.1345 0.069 Uiso 1 1 calc R U . . .
H32B H 0.4996 0.187 0.1944 0.069 Uiso 1 1 calc R U . . .
O2 O 0.7343(6) 0.4933(6) 0.3587(5) 0.0894(19) Uani 0.675(6) 1 d D U P A 1
C33 C 0.8517(8) 0.5028(7) 0.4280(7) 0.065(2) Uani 0.675(6) 1 d D U P A 1
H33A H 0.9196 0.4928 0.3835 0.078 Uiso 0.675(6) 1 calc R U P A 1
H33B H 0.8859 0.5834 0.4773 0.078 Uiso 0.675(6) 1 calc R U P A 1
C34 C 0.8033(11) 0.4001(11) 0.4876(7) 0.083(3) Uani 0.675(6) 1 d D U P A 1
H34A H 0.8292 0.3304 0.4567 0.099 Uiso 0.675(6) 1 calc R U P A 1
H34B H 0.8362 0.4284 0.563 0.099 Uiso 0.675(6) 1 calc R U P A 1
C35 C 0.6650(10) 0.3639(12) 0.4766(8) 0.118(4) Uani 0.675(6) 1 d D U P A 1
H35A H 0.6254 0.2731 0.4667 0.142 Uiso 0.675(6) 1 calc R U P A 1
H35B H 0.6366 0.3998 0.5426 0.142 Uiso 0.675(6) 1 calc R U P A 1
C36 C 0.6221(9) 0.4043(11) 0.3877(9) 0.095(4) Uani 0.675(6) 1 d D U P A 1
H36A H 0.5837 0.334 0.3279 0.115 Uiso 0.675(6) 1 calc R U P A 1
H36B H 0.5582 0.442 0.4086 0.115 Uiso 0.675(6) 1 calc R U P A 1
O2B O 0.6705(15) 0.3766(13) 0.3606(11) 0.0894(19) Uani 0.325(6) 1 d D . P A 2
C33B C 0.8133(15) 0.4423(16) 0.4076(14) 0.065(2) Uani 0.325(6) 1 d D . P A 2
H33C H 0.8708 0.4002 0.3781 0.078 Uiso 0.325(6) 1 calc R U P A 2
H33D H 0.8493 0.5315 0.4066 0.078 Uiso 0.325(6) 1 calc R U P A 2
C34B C 0.767(2) 0.413(3) 0.5125(15) 0.083(3) Uani 0.325(6) 1 d D . P A 2
H34C H 0.8341 0.4554 0.5714 0.099 Uiso 0.325(6) 1 calc R U P A 2
H34D H 0.7337 0.3233 0.5112 0.099 Uiso 0.325(6) 1 calc R U P A 2
C35B C 0.662(2) 0.465(2) 0.5185(13) 0.118(4) Uani 0.325(6) 1 d D . P A 2
H35C H 0.5856 0.4085 0.5443 0.142 Uiso 0.325(6) 1 calc R U P A 2
H35D H 0.6903 0.5456 0.5683 0.142 Uiso 0.325(6) 1 calc R U P A 2
C36B C 0.6323(19) 0.4806(19) 0.4141(14) 0.095(4) Uani 0.325(6) 1 d D . P A 2
H36C H 0.6858 0.5614 0.3986 0.115 Uiso 0.325(6) 1 calc R U P A 2
H36D H 0.541 0.4654 0.3992 0.115 Uiso 0.325(6) 1 calc R U P A 2
N1 N 0.1601(3) -0.0284(2) 0.0618(2) 0.0245(6) Uani 1 1 d . . . . .
H1A H 0.2327 0.0302 0.0479 0.037 Uiso 1 1 calc R U . . .
H1B H 0.1587 -0.1043 0.031 0.037 Uiso 1 1 calc R U . . .
H1C H 0.1577 -0.0233 0.133 0.037 Uiso 1 1 calc R U . . .
N2 N -0.1153(2) -0.1512(2) 0.05229(19) 0.0187(5) Uani 1 1 d . . . . .
N3 N -0.0013(2) 0.1071(2) 0.14153(18) 0.0176(5) Uani 1 1 d . . . . .
Ru1 Ru 0 0 0 0.01780(12) Uani 1 2 d S . P . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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
C1 N2 1.377(4) . ?
C1 C10 1.393(4) . ?
C1 C2 1.448(4) . ?
C2 C3 1.358(4) . ?
C2 H2 0.95 . ?
C3 C4 1.441(4) . ?
C3 H3 0.95 . ?
C4 N2 1.371(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.395(4) . ?
C5 C11 1.500(4) . ?
C6 N3 1.373(3) . ?
C6 C7 1.440(4) . ?
C7 C8 1.349(4) . ?
C7 H7 0.95 . ?
C8 C9 1.441(4) . ?
C8 H8 0.95 . ?
C9 N3 1.368(4) . ?
C9 C10 1.410(4) 2 ?
C10 C9 1.410(4) 2 ?
C10 C20 1.490(4) . ?
C11 C16 1.401(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.388(4) . ?
C12 C18 1.510(4) . ?
C13 C14 1.382(5) . ?
C13 H13 0.95 . ?
C14 C15 1.387(5) . ?
C14 C19 1.513(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.95 . ?
C16 C17 1.506(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.402(4) . ?
C20 C25 1.405(4) . ?
C21 C22 1.393(4) . ?
C21 C27 1.501(5) . ?
C22 C23 1.381(5) . ?
C22 H22 0.95 . ?
C23 C24 1.381(5) . ?
C23 C28 1.502(5) . ?
C24 C25 1.384(4) . ?
C24 H24 0.95 . ?
C25 C26 1.508(5) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
O1 C29 1.422(5) . ?
O1 C32 1.428(5) . ?
C29 C30 1.477(6) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.491(6) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.444(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
O2 C36 1.435(9) . ?
O2 C33 1.545(9) . ?
C33 C34 1.495(10) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.460(12) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.456(11) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
O2B C36B 1.502(15) . ?
O2B C33B 1.576(15) . ?
C33B C34B 1.508(15) . ?
C33B H33C 0.99 . ?
C33B H33D 0.99 . ?
C34B C35B 1.514(16) . ?
C34B H34C 0.99 . ?
C34B H34D 0.99 . ?
C35B C36B 1.440(15) . ?
C35B H35C 0.99 . ?
C35B H35D 0.99 . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
N1 Ru1 2.118(3) . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
N2 Ru1 2.037(2) . ?
N3 Ru1 2.031(2) . ?
Ru1 N3 2.031(2) 2 ?
Ru1 N2 2.037(2) 2 ?
Ru1 N1 2.118(3) 2 ?
 
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
N2 C1 C10 126.6(3) . . ?
N2 C1 C2 109.1(2) . . ?
C10 C1 C2 124.3(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N2 C4 C5 125.7(3) . . ?
N2 C4 C3 109.7(2) . . ?
C5 C4 C3 124.5(3) . . ?
C6 C5 C4 124.7(3) . . ?
C6 C5 C11 118.0(3) . . ?
C4 C5 C11 117.3(2) . . ?
N3 C6 C5 126.1(3) . . ?
N3 C6 C7 109.3(2) . . ?
C5 C6 C7 124.6(3) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 106.6(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N3 C9 C10 126.2(3) . 2 ?
N3 C9 C8 110.0(2) . . ?
C10 C9 C8 123.8(3) 2 . ?
C1 C10 C9 124.2(3) . 2 ?
C1 C10 C20 119.0(3) . . ?
C9 C10 C20 116.7(3) 2 . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 C5 121.0(3) . . ?
C12 C11 C5 119.7(3) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 C18 119.3(3) . . ?
C11 C12 C18 121.3(3) . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 C19 120.5(3) . . ?
C15 C14 C19 121.5(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 C17 119.9(3) . . ?
C11 C16 C17 120.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.8(3) . . ?
C21 C20 C10 118.8(3) . . ?
C25 C20 C10 121.3(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C27 119.7(3) . . ?
C20 C21 C27 121.3(3) . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 119 . . ?
C21 C22 H22 119 . . ?
C24 C23 C22 117.9(3) . . ?
C24 C23 C28 121.4(3) . . ?
C22 C23 C28 120.7(3) . . ?
C23 C24 C25 122.7(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 118.6(3) . . ?
C24 C25 C26 119.9(3) . . ?
C20 C25 C26 121.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O1 C32 109.0(3) . . ?
O1 C29 C30 105.8(3) . . ?
O1 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 104.7(4) . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 102.8(4) . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
O1 C32 C31 107.0(3) . . ?
O1 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
O1 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C36 O2 C33 109.7(6) . . ?
C34 C33 O2 104.7(7) . . ?
C34 C33 H33A 110.8 . . ?
O2 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
O2 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 104.7(8) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 112.1(8) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O2 C36 C35 105.2(7) . . ?
O2 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O2 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C36B O2B C33B 93.4(11) . . ?
C34B C33B O2B 87.0(12) . . ?
C34B C33B H33C 114.2 . . ?
O2B C33B H33C 114.2 . . ?
C34B C33B H33D 114.2 . . ?
O2B C33B H33D 114.2 . . ?
H33C C33B H33D 111.3 . . ?
C33B C34B C35B 99.0(12) . . ?
C33B C34B H34C 112 . . ?
C35B C34B H34C 112 . . ?
C33B C34B H34D 112 . . ?
C35B C34B H34D 112 . . ?
H34C C34B H34D 109.7 . . ?
C36B C35B C34B 108.1(13) . . ?
C36B C35B H35C 110.1 . . ?
C34B C35B H35C 110.1 . . ?
C36B C35B H35D 110.1 . . ?
C34B C35B H35D 110.1 . . ?
H35C C35B H35D 108.4 . . ?
C35B C36B O2B 93.1(13) . . ?
C35B C36B H36C 113.1 . . ?
O2B C36B H36C 113.1 . . ?
C35B C36B H36D 113.1 . . ?
O2B C36B H36D 113.1 . . ?
H36C C36B H36D 110.5 . . ?
Ru1 N1 H1A 109.5 . . ?
Ru1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Ru1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N2 C1 106.9(2) . . ?
C4 N2 Ru1 126.86(19) . . ?
C1 N2 Ru1 126.17(19) . . ?
C9 N3 C6 106.5(2) . . ?
C9 N3 Ru1 126.75(19) . . ?
C6 N3 Ru1 126.75(19) . . ?
N3 Ru1 N3 180 2 . ?
N3 Ru1 N2 90.15(9) 2 . ?
N3 Ru1 N2 89.85(9) . . ?
N3 Ru1 N2 89.85(9) 2 2 ?
N3 Ru1 N2 90.15(9) . 2 ?
N2 Ru1 N2 180.00(10) . 2 ?
N3 Ru1 N1 89.02(10) 2 2 ?
N3 Ru1 N1 90.98(10) . 2 ?
N2 Ru1 N1 90.94(10) . 2 ?
N2 Ru1 N1 89.06(10) 2 2 ?
N3 Ru1 N1 90.98(10) 2 . ?
N3 Ru1 N1 89.02(10) . . ?
N2 Ru1 N1 89.06(10) . . ?
N2 Ru1 N1 90.94(10) 2 . ?
N1 Ru1 N1 180.00(12) 2 . ?
 
 
#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#
 
 
 
# END of CIF
