#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:17:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178807 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106110.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_4106110
loop_
_publ_author_name
'Anton Granzhan'
'Clément Schouwey'
'Thomas Riis-Johannessen'
'Rosario Scopelliti'
'Kay Severin'
_publ_section_title
;
 Connection of Metallamacrocycles via Dynamic Covalent Chemistry: A
 Versatile Method for the Synthesis of Molecular Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7106
_journal_page_last               7115
_journal_paper_doi               10.1021/ja200580x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C302 H320 N24 O34 Ru12'
_chemical_formula_weight         6042.66
_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                 113.095(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.782(10)
_cell_length_b                   21.660(7)
_cell_length_c                   43.661(10)
_cell_measurement_reflns_used    301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      3.00
_cell_volume                     40696(19)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            93370
_diffrn_reflns_theta_full        20.01
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_description       prism
_exptl_crystal_F_000             12400
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.158
_platon_squeeze_details
;
;
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1696
_refine_ls_number_reflns         18803
_refine_ls_number_restraints     3888
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1295P)²+250.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                13815
_reflns_number_total             18803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200580x_si_005.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        40697(18)
_cod_database_code               4106110
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
Ru1A Ru 0.779648(18) 0.57173(4) 0.35234(2) 0.0601(3) Uani 1 1 d D . .
C10A C 0.75689(19) 0.5879(5) 0.3869(2) 0.071(3) Uani 1 1 d DU . .
H10A H 0.7649 0.6010 0.4095 0.085 Uiso 1 1 calc R . .
C11A C 0.75536(18) 0.5251(5) 0.3793(3) 0.073(3) Uani 1 1 d DU . .
C12A C 0.74330(19) 0.5052(5) 0.3456(3) 0.074(3) Uani 1 1 d DU . .
H12A H 0.7431 0.4624 0.3408 0.089 Uiso 1 1 calc R . .
C13A C 0.7317(2) 0.5474(5) 0.3195(2) 0.076(3) Uani 1 1 d DU . .
C14A C 0.7338(2) 0.6107(5) 0.3268(2) 0.071(3) Uani 1 1 d DU . .
H14A H 0.7269 0.6398 0.3091 0.085 Uiso 1 1 calc R . .
C15A C 0.7464(2) 0.6323(5) 0.3609(3) 0.077(3) Uani 1 1 d DU . .
C16A C 0.7512(3) 0.7010(4) 0.3682(3) 0.085(4) Uani 1 1 d DU . .
H16A H 0.7426 0.7242 0.3473 0.128 Uiso 1 1 calc R . .
H16B H 0.7735 0.7097 0.3793 0.128 Uiso 1 1 calc R . .
H16C H 0.7407 0.7133 0.3827 0.128 Uiso 1 1 calc R . .
C17A C 0.7704(3) 0.4778(5) 0.4077(3) 0.100(4) Uani 1 1 d DU . .
H17A H 0.7673 0.4360 0.3984 0.150 Uiso 1 1 calc R . .
H17B H 0.7607 0.4812 0.4238 0.150 Uiso 1 1 calc R . .
H17C H 0.7927 0.4863 0.4188 0.150 Uiso 1 1 calc R . .
C18A C 0.7205(2) 0.5255(6) 0.2843(2) 0.099(4) Uani 1 1 d DU . .
H18A H 0.7207 0.4803 0.2839 0.148 Uiso 1 1 calc R . .
H18B H 0.7341 0.5416 0.2738 0.148 Uiso 1 1 calc R . .
H18C H 0.6992 0.5403 0.2720 0.148 Uiso 1 1 calc R . .
N40A N 0.87024(18) 0.6376(4) 0.39877(17) 0.062(2) Uani 1 1 d DU . .
C41A C 0.8980(2) 0.6065(5) 0.40709(17) 0.063(3) Uani 1 1 d DU . .
H41A H 0.9166 0.6297 0.4162 0.075 Uiso 1 1 calc R . .
C42A C 0.9003(2) 0.5457(4) 0.4032(2) 0.062(3) Uani 1 1 d DU . .
H42A H 0.9202 0.5271 0.4098 0.074 Uiso 1 1 calc R . .
C43A C 0.87310(19) 0.5086(4) 0.3893(2) 0.055(3) Uani 1 1 d DU . .
C44A C 0.84443(19) 0.5375(4) 0.3805(2) 0.057(3) Uani 1 1 d DU . .
C45A C 0.8438(2) 0.6030(4) 0.3853(2) 0.059(3) Uani 1 1 d DU . .
C46A C 0.8751(2) 0.4418(4) 0.3849(2) 0.061(3) Uani 1 1 d DU . .
H46A H 0.8564 0.4185 0.3775 0.073 Uiso 1 1 calc R . .
O47A O 0.81692(14) 0.5085(3) 0.36848(16) 0.0620(18) Uani 1 1 d DU . .
O48A O 0.81652(14) 0.6300(3) 0.37730(15) 0.0594(17) Uani 1 1 d DU . .
Ru2A Ru 0.795606(19) 0.76728(4) 0.28490(2) 0.0685(3) Uani 1 1 d D . .
C20A C 0.7548(3) 0.8136(5) 0.2506(3) 0.103(4) Uani 1 1 d DU . .
H20A H 0.7372 0.7970 0.2329 0.124 Uiso 1 1 calc R . .
C21A C 0.7802(3) 0.8330(4) 0.2441(2) 0.084(4) Uani 1 1 d DU . .
C22A C 0.8064(3) 0.8577(4) 0.2706(2) 0.085(4) Uani 1 1 d DU . .
H22A H 0.8239 0.8716 0.2664 0.101 Uiso 1 1 calc R . .
C23A C 0.8068(3) 0.8616(5) 0.3032(2) 0.091(4) Uani 1 1 d DU . .
C24A C 0.7815(3) 0.8409(5) 0.3095(3) 0.097(4) Uani 1 1 d DU . .
H24A H 0.7820 0.8421 0.3315 0.117 Uiso 1 1 calc R . .
C25A C 0.7544(2) 0.8179(6) 0.2825(3) 0.103(5) Uani 1 1 d DU . .
C26A C 0.7263(3) 0.7942(7) 0.2883(4) 0.140(6) Uani 1 1 d DU . .
H26A H 0.7297 0.8001 0.3117 0.210 Uiso 1 1 calc R . .
H26B H 0.7234 0.7502 0.2828 0.210 Uiso 1 1 calc R . .
H26C H 0.7078 0.8171 0.2741 0.210 Uiso 1 1 calc R . .
C27A C 0.7803(3) 0.8244(6) 0.2090(2) 0.113(5) Uani 1 1 d DU . .
H27A H 0.7998 0.8405 0.2087 0.170 Uiso 1 1 calc R . .
H27B H 0.7627 0.8469 0.1927 0.170 Uiso 1 1 calc R . .
H27C H 0.7784 0.7804 0.2033 0.170 Uiso 1 1 calc R . .
C28A C 0.8354(3) 0.8861(5) 0.3307(3) 0.097(4) Uani 1 1 d DU . .
H28A H 0.8507 0.8984 0.3216 0.146 Uiso 1 1 calc R . .
H28B H 0.8443 0.8539 0.3475 0.146 Uiso 1 1 calc R . .
H28C H 0.8299 0.9219 0.3409 0.146 Uiso 1 1 calc R . .
N50A N 0.79143(16) 0.5830(4) 0.30954(18) 0.063(2) Uani 1 1 d DU . .
C51A C 0.79841(18) 0.5316(5) 0.2964(2) 0.082(3) Uani 1 1 d DU . .
H51A H 0.7981 0.4929 0.3065 0.099 Uiso 1 1 calc R . .
C52A C 0.8059(2) 0.5330(5) 0.2692(2) 0.078(3) Uani 1 1 d DU . .
H52A H 0.8103 0.4958 0.2604 0.094 Uiso 1 1 calc R . .
C53A C 0.8070(2) 0.5896(5) 0.2544(2) 0.064(3) Uani 1 1 d DU . .
C54A C 0.7983(2) 0.6429(5) 0.2657(2) 0.055(3) Uani 1 1 d DU . .
C55A C 0.7920(2) 0.6390(5) 0.2956(2) 0.070(3) Uani 1 1 d DU . .
C56A C 0.8178(2) 0.5920(6) 0.2272(3) 0.081(4) Uani 1 1 d DU B .
H56A H 0.8177 0.6301 0.2164 0.097 Uiso 1 1 calc R . .
O57A O 0.79655(14) 0.6982(3) 0.25280(15) 0.0654(19) Uani 1 1 d DU . .
O58A O 0.78431(14) 0.6889(3) 0.30680(15) 0.0651(19) Uani 1 1 d DU . .
Ru3A Ru 0.870093(18) 0.72906(4) 0.413514(19) 0.0596(3) Uani 1 1 d D . .
C30A C 0.8745(2) 0.8133(5) 0.4418(2) 0.074(3) Uani 1 1 d DU . .
H30A H 0.8784 0.8543 0.4368 0.089 Uiso 1 1 calc R . .
C31A C 0.8994(2) 0.7749(5) 0.45973(19) 0.068(3) Uani 1 1 d DU . .
C32A C 0.8939(2) 0.7141(5) 0.4673(2) 0.071(3) Uani 1 1 d DU . .
H32A H 0.9108 0.6878 0.4793 0.085 Uiso 1 1 calc R . .
C33A C 0.8630(3) 0.6921(5) 0.4570(2) 0.068(3) Uani 1 1 d DU . .
C34A C 0.8380(2) 0.7306(5) 0.4391(2) 0.069(3) Uani 1 1 d DU . .
H34A H 0.8174 0.7158 0.4324 0.083 Uiso 1 1 calc R . .
C35A C 0.8435(2) 0.7923(5) 0.4310(2) 0.064(3) Uani 1 1 d DU . .
C36A C 0.8164(2) 0.8326(5) 0.4091(3) 0.089(4) Uani 1 1 d DU . .
H36A H 0.7968 0.8105 0.4042 0.133 Uiso 1 1 calc R . .
H36B H 0.8187 0.8419 0.3882 0.133 Uiso 1 1 calc R . .
H36C H 0.8163 0.8711 0.4208 0.133 Uiso 1 1 calc R . .
C37A C 0.9331(2) 0.7974(6) 0.4694(3) 0.097(4) Uani 1 1 d DU . .
H37A H 0.9476 0.7650 0.4818 0.146 Uiso 1 1 calc R . .
H37B H 0.9366 0.8345 0.4832 0.146 Uiso 1 1 calc R . .
H37C H 0.9365 0.8072 0.4491 0.146 Uiso 1 1 calc R . .
C38A C 0.8561(2) 0.6266(5) 0.4630(3) 0.084(4) Uani 1 1 d DU . .
H38A H 0.8756 0.6051 0.4758 0.127 Uiso 1 1 calc R . .
H38B H 0.8455 0.6056 0.4416 0.127 Uiso 1 1 calc R . .
H38C H 0.8427 0.6263 0.4756 0.127 Uiso 1 1 calc R . .
N60A N 0.84299(15) 0.7399(3) 0.31116(18) 0.056(2) Uani 1 1 d DU . .
C61A C 0.8599(2) 0.7264(3) 0.2930(2) 0.065(3) Uani 1 1 d DU . .
H61A H 0.8496 0.7269 0.2694 0.079 Uiso 1 1 calc R . .
C62A C 0.89069(19) 0.7121(4) 0.3062(2) 0.063(3) Uani 1 1 d DU . .
H62A H 0.9013 0.7029 0.2921 0.075 Uiso 1 1 calc R . .
C63A C 0.90675(18) 0.7110(4) 0.3411(2) 0.055(3) Uani 1 1 d DU . .
C64A C 0.89081(19) 0.7278(4) 0.3602(2) 0.052(3) Uani 1 1 d DU . .
C65A C 0.85806(19) 0.7397(5) 0.3449(2) 0.058(3) Uani 1 1 d DU . .
C66A C 0.9388(2) 0.6888(4) 0.3564(2) 0.063(3) Uani 1 1 d DU . .
H66A H 0.9491 0.6895 0.3799 0.075 Uiso 1 1 calc R . .
O67A O 0.90360(13) 0.7365(3) 0.39317(16) 0.0631(18) Uani 1 1 d DU . .
O68A O 0.84271(14) 0.7510(3) 0.36376(15) 0.0655(19) Uani 1 1 d DU . .
Ru1B Ru 0.793227(19) -0.11888(4) 0.06031(2) 0.0627(3) Uani 1 1 d D . .
C10B C 0.7529(3) -0.1641(5) 0.0652(3) 0.087(4) Uani 1 1 d DU . .
H10B H 0.7357 -0.1472 0.0686 0.105 Uiso 1 1 calc R . .
C11B C 0.7795(3) -0.1810(4) 0.0921(3) 0.090(4) Uani 1 1 d DU . .
C12B C 0.8050(3) -0.2062(5) 0.0873(3) 0.093(4) Uani 1 1 d DU . .
H12B H 0.8229 -0.2180 0.1061 0.112 Uiso 1 1 calc R . .
C13B C 0.8044(2) -0.2143(4) 0.0553(3) 0.076(3) Uani 1 1 d DU . .
C14B C 0.7787(2) -0.1977(4) 0.0279(3) 0.072(3) Uani 1 1 d DU . .
H14B H 0.7784 -0.2029 0.0062 0.086 Uiso 1 1 calc R . .
C15B C 0.7516(2) -0.1723(5) 0.0322(3) 0.088(4) Uani 1 1 d DU . .
C16B C 0.7241(3) -0.1485(6) 0.0021(3) 0.124(5) Uani 1 1 d DU . .
H16D H 0.7273 -0.1581 -0.0183 0.186 Uiso 1 1 calc R . .
H16E H 0.7223 -0.1037 0.0039 0.186 Uiso 1 1 calc R . .
H16F H 0.7050 -0.1684 0.0012 0.186 Uiso 1 1 calc R . .
C17B C 0.7841(4) -0.1654(7) 0.1285(3) 0.147(7) Uani 1 1 d DU . .
H17D H 0.8042 -0.1813 0.1439 0.220 Uiso 1 1 calc R . .
H17E H 0.7674 -0.1846 0.1335 0.220 Uiso 1 1 calc R . .
H17F H 0.7835 -0.1206 0.1311 0.220 Uiso 1 1 calc R . .
C18B C 0.8329(2) -0.2389(5) 0.0518(3) 0.093(4) Uani 1 1 d DU . .
H18D H 0.8488 -0.2483 0.0739 0.139 Uiso 1 1 calc R . .
H18E H 0.8410 -0.2080 0.0409 0.139 Uiso 1 1 calc R . .
H18F H 0.8277 -0.2767 0.0383 0.139 Uiso 1 1 calc R . .
N40B N 0.78582(14) 0.0609(4) 0.02649(16) 0.0463(19) Uani 1 1 d DU . .
C41B C 0.79483(16) 0.1149(5) 0.0443(2) 0.060(3) Uani 1 1 d DU . .
H41B H 0.7936 0.1522 0.0324 0.071 Uiso 1 1 calc R . .
C42B C 0.80530(17) 0.1178(4) 0.0780(2) 0.053(3) Uani 1 1 d DU . .
H42B H 0.8107 0.1566 0.0890 0.064 Uiso 1 1 calc R . .
C43B C 0.80812(19) 0.0639(4) 0.09656(18) 0.048(2) Uani 1 1 d DU . .
C44B C 0.79912(19) 0.0087(4) 0.07940(18) 0.046(2) Uani 1 1 d DU . .
C45B C 0.78789(18) 0.0088(4) 0.0433(2) 0.047(2) Uani 1 1 d DU . .
C46B C 0.8196(2) 0.0647(6) 0.13301(19) 0.061(3) Uani 1 1 d DU . .
H46B H 0.8192 0.0272 0.1441 0.074 Uiso 1 1 calc R . .
O47B O 0.79903(14) -0.0461(3) 0.09311(14) 0.0603(18) Uani 1 1 d DU . .
O48B O 0.77878(13) -0.0441(3) 0.02765(14) 0.0609(18) Uani 1 1 d DU . .
Ru2B Ru 0.852282(19) -0.09240(4) -0.022393(19) 0.0591(3) Uani 1 1 d D . .
C20B C 0.8546(3) -0.1818(5) -0.0445(2) 0.078(3) Uani 1 1 d DU . .
H20B H 0.8602 -0.2216 -0.0349 0.094 Uiso 1 1 calc R . .
C21B C 0.8775(2) -0.1431(6) -0.0472(2) 0.085(4) Uani 1 1 d DU . .
C22B C 0.8692(3) -0.0837(5) -0.0621(2) 0.077(3) Uani 1 1 d DU . .
H22B H 0.8849 -0.0571 -0.0634 0.093 Uiso 1 1 calc R . .
C23B C 0.8383(3) -0.0644(5) -0.0749(2) 0.080(3) Uani 1 1 d DU . .
C24B C 0.8156(2) -0.1028(5) -0.0717(2) 0.073(3) Uani 1 1 d DU . .
H24B H 0.7946 -0.0892 -0.0799 0.088 Uiso 1 1 calc R . .
C25B C 0.8234(2) -0.1626(5) -0.0560(2) 0.071(3) Uani 1 1 d DU . .
C26B C 0.7977(3) -0.1995(6) -0.0518(3) 0.118(5) Uani 1 1 d DU . .
H26D H 0.7780 -0.1770 -0.0618 0.177 Uiso 1 1 calc R . .
H26E H 0.8027 -0.2057 -0.0280 0.177 Uiso 1 1 calc R . .
H26F H 0.7958 -0.2397 -0.0627 0.177 Uiso 1 1 calc R . .
C27B C 0.9119(3) -0.1612(8) -0.0323(3) 0.140(6) Uani 1 1 d DU . .
H27D H 0.9242 -0.1284 -0.0367 0.210 Uiso 1 1 calc R . .
H27E H 0.9147 -0.1998 -0.0426 0.210 Uiso 1 1 calc R . .
H27F H 0.9187 -0.1672 -0.0083 0.210 Uiso 1 1 calc R . .
C28B C 0.8294(3) -0.0008(5) -0.0894(3) 0.108(5) Uani 1 1 d DU . .
H28D H 0.8478 0.0201 -0.0900 0.162 Uiso 1 1 calc R . .
H28E H 0.8212 0.0231 -0.0756 0.162 Uiso 1 1 calc R . .
H28F H 0.8135 -0.0040 -0.1121 0.162 Uiso 1 1 calc R . .
N50B N 0.83912(16) -0.0961(3) 0.06643(18) 0.056(2) Uani 1 1 d DU . .
C51B C 0.8597(2) -0.0838(3) 0.0980(2) 0.060(3) Uani 1 1 d DU . .
H51B H 0.8524 -0.0830 0.1154 0.072 Uiso 1 1 calc R . .
C52B C 0.8904(2) -0.0725(4) 0.1056(2) 0.066(3) Uani 1 1 d DU . .
H52B H 0.9039 -0.0650 0.1281 0.080 Uiso 1 1 calc R . .
C53B C 0.90218(19) -0.0717(4) 0.0807(2) 0.057(3) Uani 1 1 d DU . .
C54B C 0.88241(19) -0.0883(4) 0.0489(2) 0.054(3) Uani 1 1 d DU . .
C55B C 0.84980(19) -0.0973(4) 0.0420(2) 0.049(2) Uani 1 1 d DU . .
C56B C 0.9342(2) -0.0540(4) 0.0881(3) 0.063(3) Uani 1 1 d DU . .
H56B H 0.9409 -0.0521 0.0702 0.076 Uiso 1 1 calc R . .
O57B O 0.89052(13) -0.0955(3) 0.02304(15) 0.0611(18) Uani 1 1 d DU . .
O58B O 0.83092(14) -0.1083(3) 0.01092(15) 0.0589(17) Uani 1 1 d DU . .
Ru3B Ru 0.764925(18) 0.07014(4) -0.026191(18) 0.0589(3) Uani 1 1 d D . .
C30B C 0.7346(2) 0.0819(7) -0.0775(2) 0.105(5) Uani 1 1 d DU . .
H30B H 0.7397 0.0861 -0.0965 0.126 Uiso 1 1 calc R . .
C31B C 0.73227(19) 0.1352(6) -0.0607(3) 0.113(5) Uani 1 1 d DU . .
C32B C 0.7250(2) 0.1298(5) -0.0326(3) 0.085(3) Uani 1 1 d DU . .
H32B H 0.7235 0.1658 -0.0209 0.102 Uiso 1 1 calc R . .
C33B C 0.72002(19) 0.0717(5) -0.0218(2) 0.056(3) Uani 1 1 d DU . .
C34B C 0.7221(2) 0.0184(5) -0.0381(3) 0.085(4) Uani 1 1 d DU . .
H34B H 0.7186 -0.0206 -0.0303 0.102 Uiso 1 1 calc R . .
C35B C 0.7299(3) 0.0221(7) -0.0676(3) 0.123(5) Uani 1 1 d DU . .
C36B C 0.7353(4) -0.0358(8) -0.0843(5) 0.213(10) Uani 1 1 d DU . .
H36D H 0.7310 -0.0724 -0.0736 0.319 Uiso 1 1 calc R . .
H36E H 0.7570 -0.0368 -0.0821 0.319 Uiso 1 1 calc R . .
H36F H 0.7215 -0.0354 -0.1079 0.319 Uiso 1 1 calc R . .
C37B C 0.7405(4) 0.1993(7) -0.0709(5) 0.187(8) Uani 1 1 d DU . .
H37D H 0.7375 0.2311 -0.0565 0.280 Uiso 1 1 calc R . .
H37E H 0.7269 0.2078 -0.0941 0.280 Uiso 1 1 calc R . .
H37F H 0.7622 0.1993 -0.0686 0.280 Uiso 1 1 calc R . .
C38B C 0.7137(3) 0.0666(7) 0.0093(3) 0.115(5) Uani 1 1 d DU . .
H38D H 0.7127 0.1080 0.0179 0.172 Uiso 1 1 calc R . .
H38E H 0.7304 0.0431 0.0261 0.172 Uiso 1 1 calc R . .
H38F H 0.6939 0.0455 0.0042 0.172 Uiso 1 1 calc R . .
N60B N 0.85282(17) 0.0029(3) -0.01009(16) 0.055(2) Uani 1 1 d DU . .
C61B C 0.8808(2) 0.0332(5) 0.00321(18) 0.059(3) Uani 1 1 d DU . .
H61B H 0.8992 0.0100 0.0073 0.071 Uiso 1 1 calc R . .
C62B C 0.8838(2) 0.0936(4) 0.01088(19) 0.057(3) Uani 1 1 d DU . .
H62B H 0.9040 0.1116 0.0202 0.069 Uiso 1 1 calc R . .
C63B C 0.8572(2) 0.1309(4) 0.0051(2) 0.050(2) Uani 1 1 d DU . .
C64B C 0.8285(2) 0.1025(4) -0.00906(19) 0.047(2) Uani 1 1 d DU . .
C65B C 0.8271(2) 0.0370(4) -0.0151(2) 0.054(3) Uani 1 1 d DU . .
C66B C 0.8602(2) 0.1950(4) 0.0153(2) 0.051(2) Uani 1 1 d DU . .
H66B H 0.8418 0.2191 0.0082 0.061 Uiso 1 1 calc R . .
O67B O 0.80141(15) 0.1319(3) -0.01830(14) 0.0565(17) Uani 1 1 d DU . .
O68B O 0.79932(14) 0.0112(3) -0.02790(13) 0.0582(17) Uani 1 1 d DU . .
C1C C 0.8698(2) 0.0535(5) 0.3437(2) 0.062(3) Uani 1 1 d U . .
H1C H 0.8559 0.0275 0.3509 0.074 Uiso 1 1 calc R . .
C2C C 0.9018(2) 0.0242(5) 0.3560(2) 0.064(3) Uani 1 1 d U A .
H2C1 H 0.9003 -0.0174 0.3461 0.076 Uiso 1 1 calc R . .
H2C2 H 0.9100 0.0195 0.3805 0.076 Uiso 1 1 calc R . .
C3C C 0.8722(2) 0.1186(5) 0.3589(2) 0.068(3) Uani 1 1 d U A .
H3C1 H 0.8513 0.1376 0.3510 0.081 Uiso 1 1 calc R . .
H3C2 H 0.8802 0.1153 0.3835 0.081 Uiso 1 1 calc R . .
C4C C 0.8562(2) 0.0575(4) 0.3062(2) 0.057(3) Uani 1 1 d U . .
H4C1 H 0.8350 0.0753 0.2983 0.069 Uiso 1 1 calc R . .
H4C2 H 0.8547 0.0157 0.2965 0.069 Uiso 1 1 calc R . .
C5C C 0.8776(2) 0.0994(4) 0.2947(2) 0.051(2) Uani 1 1 d U . .
C6C C 0.91068(18) 0.0702(4) 0.3088(2) 0.044(2) Uani 1 1 d U A .
H6C1 H 0.9097 0.0289 0.2987 0.053 Uiso 1 1 calc R . .
H6C2 H 0.9247 0.0961 0.3021 0.053 Uiso 1 1 calc R . .
C7C C 0.9243(2) 0.0639(5) 0.3465(2) 0.058(3) Uani 1 1 d U . .
C8C C 0.9259(2) 0.1300(5) 0.3611(2) 0.060(3) Uani 1 1 d U A .
H8C1 H 0.9347 0.1277 0.3857 0.071 Uiso 1 1 calc R . .
H8C2 H 0.9398 0.1560 0.3544 0.071 Uiso 1 1 calc R . .
C9C C 0.8940(2) 0.1595(5) 0.3491(2) 0.053(3) Uani 1 1 d U . .
C10C C 0.88029(19) 0.1624(4) 0.3107(2) 0.043(2) Uani 1 1 d U A .
H10C H 0.8594 0.1816 0.3029 0.052 Uiso 1 1 calc R . .
H10D H 0.8937 0.1890 0.3034 0.052 Uiso 1 1 calc R . .
C11C C 0.8966(2) 0.2252(5) 0.3627(2) 0.054(3) Uani 1 1 d U . .
C12C C 0.1208(2) 0.2462(5) 0.1196(2) 0.064(3) Uani 1 1 d U . .
H12C H 0.1339 0.2188 0.1142 0.077 Uiso 1 1 calc R . .
C13C C 0.8817(3) 0.3108(6) 0.3904(2) 0.069(3) Uani 1 1 d U . .
H13C H 0.8702 0.3250 0.4028 0.083 Uiso 1 1 calc R . .
C14C C 0.8993(2) 0.3500(5) 0.3827(3) 0.062(3) Uani 1 1 d U . .
C15C C 0.9178(2) 0.3274(5) 0.3654(3) 0.075(3) Uani 1 1 d U A .
H15C H 0.9306 0.3550 0.3596 0.090 Uiso 1 1 calc R . .
C16C C 0.9167(2) 0.2669(6) 0.3575(3) 0.069(3) Uani 1 1 d U . .
H16G H 0.9305 0.2523 0.3479 0.083 Uiso 1 1 calc R A .
N17C N 0.90099(19) 0.4127(4) 0.3907(2) 0.068(2) Uani 1 1 d U . .
C21C C 0.8646(2) 0.1031(4) 0.25676(19) 0.048(2) Uani 1 1 d DU . .
C22C C 0.8528(2) 0.1543(4) 0.23972(19) 0.058(3) Uani 1 1 d DU . .
H22C H 0.8521 0.1904 0.2518 0.069 Uiso 1 1 calc R . .
C23C C 0.8413(2) 0.1579(4) 0.2047(2) 0.060(3) Uani 1 1 d DU . .
H23C H 0.8334 0.1959 0.1938 0.073 Uiso 1 1 calc R . .
C24C C 0.84151(19) 0.1065(4) 0.18654(18) 0.043(2) Uani 1 1 d DU . .
C25C C 0.8541(2) 0.0541(4) 0.2036(2) 0.068(3) Uani 1 1 d DU . .
H25C H 0.8554 0.0180 0.1918 0.081 Uiso 1 1 calc R . .
C26C C 0.8652(2) 0.0530(4) 0.2381(2) 0.068(3) Uani 1 1 d DU . .
H26G H 0.8735 0.0155 0.2493 0.082 Uiso 1 1 calc R . .
N27C N 0.83019(17) 0.1127(4) 0.15063(19) 0.054(2) Uani 1 1 d U . .
C31C C 0.95613(19) 0.0317(5) 0.3577(2) 0.066(3) Uani 0.619(10) 1 d PDU A 1
C32C C 0.9621(3) -0.0146(6) 0.3412(3) 0.138(8) Uani 0.619(10) 1 d PDU A 1
H300 H 0.9454 -0.0307 0.3224 0.165 Uiso 0.619(10) 1 calc PR A 1
C33C C 0.9916(3) -0.0411(7) 0.3499(4) 0.139(8) Uani 0.619(10) 1 d PDU A 1
H302 H 0.9943 -0.0745 0.3371 0.167 Uiso 0.619(10) 1 calc PR A 1
C34C C 1.0165(2) -0.0192(5) 0.3767(2) 0.085(4) Uani 0.619(10) 1 d PDU A 1
C35C C 1.0109(3) 0.0275(7) 0.3940(3) 0.109(7) Uani 0.619(10) 1 d PDU A 1
H304 H 1.0274 0.0438 0.4130 0.131 Uiso 0.619(10) 1 calc PR A 1
C36C C 0.9812(3) 0.0518(7) 0.3842(3) 0.105(7) Uani 0.619(10) 1 d PDU A 1
H306 H 0.9783 0.0849 0.3969 0.126 Uiso 0.619(10) 1 calc PR A 1
C41C C 0.95613(19) 0.0317(5) 0.3577(2) 0.066(3) Uani 0.38 1 d PDU A 2
C42C C 0.9668(3) -0.0123(8) 0.3802(4) 0.088(8) Uani 0.381(10) 1 d PDU A 2
H308 H 0.9534 -0.0272 0.3903 0.105 Uiso 0.381(10) 1 calc PR A 2
C43C C 0.9964(4) -0.0386(8) 0.3904(4) 0.104(9) Uani 0.381(10) 1 d PDU A 2
H310 H 1.0026 -0.0701 0.4069 0.125 Uiso 0.381(10) 1 calc PR A 2
C44C C 1.0165(2) -0.0192(5) 0.3767(2) 0.085(4) Uani 0.38 1 d PDU A 2
C45C C 1.0062(3) 0.0266(9) 0.3535(5) 0.111(9) Uani 0.381(10) 1 d PDU A 2
H312 H 1.0195 0.0420 0.3434 0.133 Uiso 0.381(10) 1 calc PR A 2
C46C C 0.9766(3) 0.0509(8) 0.3444(5) 0.124(10) Uani 0.381(10) 1 d PDU A 2
H314 H 0.9702 0.0826 0.3280 0.149 Uiso 0.381(10) 1 calc PR A 2
N37C N 1.0467(2) -0.0412(6) 0.3834(2) 0.117(4) Uani 1 1 d U . .
C1D C 0.8666(2) 0.5826(5) 0.0550(3) 0.063(3) Uani 1 1 d U . .
H1D H 0.8536 0.6080 0.0354 0.075 Uiso 1 1 calc R . .
C2D C 0.8530(2) 0.5853(5) 0.0821(3) 0.065(3) Uani 1 1 d U B .
H2D1 H 0.8521 0.6286 0.0887 0.078 Uiso 1 1 calc R . .
H2D2 H 0.8317 0.5683 0.0732 0.078 Uiso 1 1 calc R . .
C3D C 0.9000(2) 0.6092(5) 0.0703(3) 0.066(3) Uani 1 1 d U B .
H3D1 H 0.9088 0.6097 0.0531 0.079 Uiso 1 1 calc R . .
H3D2 H 0.8991 0.6523 0.0774 0.079 Uiso 1 1 calc R . .
C4D C 0.8670(2) 0.5177(5) 0.0448(3) 0.069(3) Uani 1 1 d U . .
H4D1 H 0.8745 0.5160 0.0265 0.083 Uiso 1 1 calc R . .
H4D2 H 0.8455 0.5013 0.0361 0.083 Uiso 1 1 calc R . .
C5D C 0.88801(18) 0.4767(4) 0.0739(2) 0.044(2) Uani 1 1 d U . .
C6D C 0.8748(2) 0.4821(5) 0.1014(3) 0.067(3) Uani 1 1 d U B .
H6D1 H 0.8535 0.4648 0.0928 0.080 Uiso 1 1 calc R . .
H6D2 H 0.8878 0.4570 0.1208 0.080 Uiso 1 1 calc R . .
C7D C 0.8738(2) 0.5472(5) 0.1126(3) 0.064(3) Uani 1 1 d U . .
C8D C 0.9063(2) 0.5759(4) 0.1262(2) 0.055(3) Uani 1 1 d U B .
H8D1 H 0.9198 0.5536 0.1466 0.066 Uiso 1 1 calc R . .
H8D2 H 0.9050 0.6195 0.1323 0.066 Uiso 1 1 calc R . .
C9D C 0.9208(2) 0.5724(5) 0.0996(2) 0.054(3) Uani 1 1 d U . .
C10D C 0.9203(2) 0.5047(4) 0.0881(2) 0.054(3) Uani 1 1 d U B .
H10E H 0.9292 0.5029 0.0710 0.064 Uiso 1 1 calc R . .
H10F H 0.9336 0.4795 0.1073 0.064 Uiso 1 1 calc R . .
C11D C 0.8871(2) 0.4098(4) 0.0636(2) 0.046(2) Uani 1 1 d U . .
C12D C 0.0884(2) 0.3825(5) 0.4413(2) 0.064(3) Uani 1 1 d U . .
H12D H 0.0703 0.4062 0.4378 0.077 Uiso 1 1 calc R . .
C13D C 0.9107(2) 0.3219(5) 0.0490(2) 0.058(3) Uani 1 1 d U . .
H13D H 0.9283 0.3049 0.0463 0.069 Uiso 1 1 calc R . .
C14D C 0.8846(2) 0.2844(5) 0.0430(2) 0.058(3) Uani 1 1 d U . .
C15D C 0.8597(2) 0.3131(5) 0.0475(2) 0.061(3) Uani 1 1 d U . .
H15D H 0.8412 0.2903 0.0434 0.074 Uiso 1 1 calc R . .
C16D C 0.8614(2) 0.3713(5) 0.0576(2) 0.050(2) Uani 1 1 d U . .
H16H H 0.8440 0.3879 0.0610 0.060 Uiso 1 1 calc R . .
N17D N 0.88567(19) 0.2215(4) 0.03295(19) 0.057(2) Uani 1 1 d U . .
C21D C 0.8611(2) 0.5498(5) 0.1403(2) 0.068(3) Uani 0.571(9) 1 d PDU B 1
C22D C 0.8742(3) 0.5159(6) 0.1675(3) 0.110(7) Uani 0.571(9) 1 d PDU B 1
H316 H 0.8916 0.4911 0.1695 0.132 Uiso 0.571(9) 1 calc PR B 1
C23D C 0.8637(4) 0.5148(7) 0.1936(3) 0.133(8) Uani 0.571(9) 1 d PDU B 1
H318 H 0.8742 0.4900 0.2126 0.160 Uiso 0.571(9) 1 calc PR B 1
C24D C 0.8385(3) 0.5494(6) 0.1917(3) 0.099(4) Uani 0.571(9) 1 d PDU B 1
C25D C 0.8250(3) 0.5853(7) 0.1643(4) 0.103(7) Uani 0.571(9) 1 d PDU B 1
H320 H 0.8078 0.6108 0.1621 0.124 Uiso 0.571(9) 1 calc PR B 1
C26D C 0.8365(3) 0.5843(7) 0.1394(3) 0.102(7) Uani 0.571(9) 1 d PDU B 1
H322 H 0.8265 0.6095 0.1204 0.122 Uiso 0.571(9) 1 calc PR B 1
C41D C 0.8611(2) 0.5498(5) 0.1403(2) 0.068(3) Uani 0.43 1 d PDU B 2
C42D C 0.8702(4) 0.5900(7) 0.1649(4) 0.113(8) Uani 0.429(9) 1 d PDU B 2
H324 H 0.8850 0.6201 0.1650 0.135 Uiso 0.429(9) 1 calc PR B 2
C43D C 0.8597(4) 0.5917(8) 0.1909(4) 0.128(9) Uani 0.429(9) 1 d PDU B 2
H326 H 0.8673 0.6222 0.2078 0.154 Uiso 0.429(9) 1 calc PR B 2
C44D C 0.8385(3) 0.5494(6) 0.1917(3) 0.099(4) Uani 0.43 1 d PDU B 2
C45D C 0.8285(4) 0.5070(8) 0.1665(4) 0.092(7) Uani 0.429(9) 1 d PDU B 2
H328 H 0.8136 0.4768 0.1661 0.111 Uiso 0.429(9) 1 calc PR B 2
C46D C 0.8398(4) 0.5077(7) 0.1415(4) 0.076(7) Uani 0.429(9) 1 d PDU B 2
H330 H 0.8324 0.4775 0.1244 0.091 Uiso 0.429(9) 1 calc PR B 2
N27D N 0.8274(3) 0.5421(6) 0.2177(3) 0.124(4) Uani 1 1 d U . .
C31D C 0.95431(18) 0.5974(4) 0.1145(2) 0.052(3) Uani 0.708(10) 1 d PDU B 1
C32D C 0.9642(2) 0.6445(5) 0.1020(3) 0.069(4) Uani 0.708(10) 1 d PDU B 1
H332 H 0.9498 0.6630 0.0823 0.082 Uiso 0.708(10) 1 calc PR B 1
C33D C 0.9944(3) 0.6691(5) 0.1158(3) 0.085(5) Uani 0.708(10) 1 d PDU B 1
H334 H 1.0000 0.7029 0.1055 0.101 Uiso 0.708(10) 1 calc PR B 1
C34D C 1.01551(19) 0.6438(4) 0.1442(2) 0.064(3) Uani 0.708(10) 1 d PDU B 1
C35D C 1.0062(3) 0.5953(5) 0.1575(3) 0.074(5) Uani 0.708(10) 1 d PDU B 1
H336 H 1.0205 0.5764 0.1773 0.089 Uiso 0.708(10) 1 calc PR B 1
C36D C 0.9761(3) 0.5730(5) 0.1427(3) 0.074(5) Uani 0.708(10) 1 d PDU B 1
H338 H 0.9704 0.5388 0.1528 0.088 Uiso 0.708(10) 1 calc PR B 1
C51D C 0.95431(18) 0.5974(4) 0.1145(2) 0.052(3) Uani 0.29 1 d PDU B 2
C52D C 0.9742(3) 0.5928(8) 0.1002(4) 0.047(8) Uani 0.292(10) 1 d PDU B 2
H340 H 0.9674 0.5732 0.0791 0.056 Uiso 0.292(10) 1 calc PR B 2
C53D C 1.0047(3) 0.6151(9) 0.1140(4) 0.053(8) Uani 0.292(10) 1 d PDU B 2
H342 H 1.0180 0.6103 0.1023 0.064 Uiso 0.292(10) 1 calc PR B 2
C54D C 1.01551(19) 0.6438(4) 0.1442(2) 0.064(3) Uani 0.29 1 d PDU B 2
C55D C 0.9954(3) 0.6491(10) 0.1597(4) 0.085(10) Uani 0.292(10) 1 d PDU B 2
H344 H 1.0020 0.6686 0.1809 0.102 Uiso 0.292(10) 1 calc PR B 2
C56D C 0.9654(3) 0.6261(9) 0.1448(4) 0.066(8) Uani 0.292(10) 1 d PDU B 2
H346 H 0.9519 0.6305 0.1562 0.079 Uiso 0.292(10) 1 calc PR B 2
N37D N 1.0464(2) 0.6684(4) 0.1610(2) 0.076(3) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O48A Ru1A O47A 79.2(2) . .
O48A Ru1A N50A 86.8(3) . .
O47A Ru1A N50A 84.5(3) . .
O48A Ru1A C15A 92.6(3) . .
O47A Ru1A C15A 152.5(3) . .
N50A Ru1A C15A 121.4(4) . .
O48A Ru1A C11A 120.1(3) . .
O47A Ru1A C11A 93.2(3) . .
N50A Ru1A C11A 152.2(4) . .
C15A Ru1A C11A 68.2(3) . .
O48A Ru1A C13A 156.2(3) . .
O47A Ru1A C13A 124.0(3) . .
N50A Ru1A C13A 90.2(3) . .
C15A Ru1A C13A 69.1(3) . .
C11A Ru1A C13A 68.2(3) . .
C11A C10A C15A 120.0(8) . .
C10A C11A C12A 120.3(8) . .
C10A C11A C17A 119.4(9) . .
C12A C11A C17A 119.9(9) . .
C10A C11A Ru1A 71.8(4) . .
C12A C11A Ru1A 70.1(4) . .
C17A C11A Ru1A 124.8(6) . .
C13A C12A C11A 121.2(9) . .
C12A C13A C14A 118.9(8) . .
C12A C13A C18A 120.1(10) . .
C14A C13A C18A 120.7(10) . .
C12A C13A Ru1A 69.8(5) . .
C14A C13A Ru1A 69.8(5) . .
C18A C13A Ru1A 127.3(7) . .
C13A C14A C15A 121.0(9) . .
C10A C15A C14A 118.5(8) . .
C10A C15A C16A 121.2(9) . .
C14A C15A C16A 120.0(9) . .
C10A C15A Ru1A 71.6(5) . .
C14A C15A Ru1A 70.1(5) . .
C16A C15A Ru1A 124.8(6) . .
C45A N40A C41A 116.3(7) . .
C45A N40A Ru3A 122.9(5) . .
C41A N40A Ru3A 120.1(6) . .
C42A C41A N40A 124.3(8) . .
C41A C42A C43A 120.4(8) . .
C44A C43A C42A 117.9(8) . .
C44A C43A C46A 120.8(8) . .
C42A C43A C46A 121.3(8) . .
O47A C44A C43A 124.9(8) . .
O47A C44A C45A 116.7(7) . .
C43A C44A C45A 118.4(8) . .
O48A C45A N40A 119.1(8) . .
O48A C45A C44A 118.2(8) . .
N40A C45A C44A 122.6(7) . .
N17C C46A C43A 123.8(9) . .
C44A O47A Ru1A 111.5(5) . .
C45A O48A Ru1A 112.8(5) . .
O57A Ru2A O58A 78.5(3) . .
O57A Ru2A N60A 82.5(3) . .
O58A Ru2A N60A 85.7(3) . .
O57A Ru2A C21A 90.4(3) . .
O58A Ru2A C21A 146.7(4) . .
N60A Ru2A C21A 124.2(4) . .
O57A Ru2A C23A 149.5(3) . .
O58A Ru2A C23A 130.8(3) . .
N60A Ru2A C23A 90.7(3) . .
C21A Ru2A C23A 69.0(4) . .
O57A Ru2A C25A 125.8(4) . .
O58A Ru2A C25A 93.0(4) . .
N60A Ru2A C25A 150.8(4) . .
C21A Ru2A C25A 68.2(4) . .
C23A Ru2A C25A 68.2(4) . .
C21A C20A C25A 121.8(10) . .
C20A C21A C22A 119.0(9) . .
C20A C21A C27A 120.0(10) . .
C22A C21A C27A 120.9(9) . .
C20A C21A Ru2A 70.8(5) . .
C22A C21A Ru2A 71.1(5) . .
C27A C21A Ru2A 127.3(6) . .
C23A C22A C21A 120.4(9) . .
C24A C23A C22A 120.2(9) . .
C24A C23A C28A 121.0(9) . .
C22A C23A C28A 118.8(10) . .
C24A C23A Ru2A 70.7(6) . .
C22A C23A Ru2A 70.7(5) . .
C28A C23A Ru2A 129.4(7) . .
C23A C24A C25A 119.6(9) . .
C20A C25A C24A 119.1(9) . .
C20A C25A C26A 119.4(11) . .
C24A C25A C26A 121.4(11) . .
C20A C25A Ru2A 70.1(5) . .
C24A C25A Ru2A 70.1(5) . .
C26A C25A Ru2A 128.8(8) . .
C51A N50A C55A 119.6(8) . .
C51A N50A Ru1A 117.4(7) . .
C55A N50A Ru1A 123.0(6) . .
N50A C51A C52A 122.6(9) . .
C51A C52A C53A 119.5(9) . .
C54A C53A C52A 120.0(8) . .
C54A C53A C56A 120.4(9) . .
C52A C53A C56A 119.7(9) . .
O57A C54A C53A 126.1(8) . .
O57A C54A C55A 116.0(8) . .
C53A C54A C55A 117.8(9) . .
O58A C55A N50A 121.1(8) . .
O58A C55A C54A 118.5(9) . .
N50A C55A C54A 120.1(8) . .
N27D C56A C53A 120.1(11) . .
C54A O57A Ru2A 112.7(5) . .
C55A O58A Ru2A 110.1(6) . .
N40A Ru3A O67A 81.2(3) . .
N40A Ru3A O68A 88.3(3) . .
O67A Ru3A O68A 78.3(2) . .
N40A Ru3A C35A 141.0(4) . .
O67A Ru3A C35A 136.7(3) . .
O68A Ru3A C35A 91.1(3) . .
N40A Ru3A C31A 129.9(4) . .
O67A Ru3A C31A 93.0(3) . .
O68A Ru3A C31A 139.5(4) . .
C35A Ru3A C31A 68.3(3) . .
N40A Ru3A C33A 86.6(3) . .
O67A Ru3A C33A 141.9(3) . .
O68A Ru3A C33A 137.5(3) . .
C35A Ru3A C33A 68.1(3) . .
C31A Ru3A C33A 67.8(3) . .
C31A C30A C35A 121.2(9) . .
C30A C31A C32A 119.8(8) . .
C30A C31A C37A 120.3(9) . .
C32A C31A C37A 119.8(9) . .
C30A C31A Ru3A 70.6(5) . .
C32A C31A Ru3A 71.5(5) . .
C37A C31A Ru3A 126.9(6) . .
C31A C32A C33A 120.1(9) . .
C34A C33A C32A 120.0(8) . .
C34A C33A C38A 118.2(9) . .
C32A C33A C38A 121.6(9) . .
C34A C33A Ru3A 71.2(5) . .
C32A C33A Ru3A 70.8(5) . .
C38A C33A Ru3A 127.7(6) . .
C33A C34A C35A 120.4(9) . .
C30A C35A C34A 118.5(8) . .
C30A C35A C36A 121.0(9) . .
C34A C35A C36A 120.3(9) . .
C30A C35A Ru3A 70.5(5) . .
C34A C35A Ru3A 71.5(5) . .
C36A C35A Ru3A 126.0(6) . .
C61A N60A C65A 117.3(7) . .
C61A N60A Ru2A 117.8(6) . .
C65A N60A Ru2A 124.7(5) . .
N60A C61A C62A 124.3(8) . .
C61A C62A C63A 119.4(8) . .
C64A C63A C62A 117.9(7) . .
C64A C63A C66A 121.0(8) . .
C62A C63A C66A 121.0(7) . .
O67A C64A C63A 124.9(7) . .
O67A C64A C65A 115.0(7) . .
C63A C64A C65A 120.0(7) . .
O68A C65A N60A 120.0(7) . .
O68A C65A C64A 119.2(7) . .
N60A C65A C64A 120.8(7) . .
N37D C66A C63A 122.5(9) 2_755 .
C64A O67A Ru3A 110.7(5) . .
C65A O68A Ru3A 110.3(5) . .
O47B Ru1B O48B 78.6(2) . .
O47B Ru1B N50B 83.4(3) . .
O48B Ru1B N50B 86.9(2) . .
O47B Ru1B C13B 145.5(3) . .
O48B Ru1B C13B 134.3(3) . .
N50B Ru1B C13B 87.8(3) . .
O47B Ru1B C15B 129.6(3) . .
O48B Ru1B C15B 92.8(3) . .
N50B Ru1B C15B 146.3(4) . .
C13B Ru1B C15B 68.6(4) . .
O47B Ru1B C11B 91.2(3) . .
O48B Ru1B C11B 144.0(4) . .
N50B Ru1B C11B 126.5(4) . .
C13B Ru1B C11B 67.8(4) . .
C15B Ru1B C11B 67.3(4) . .
C11B C10B C15B 119.6(9) . .
C10B C11B C12B 120.6(9) . .
C10B C11B C17B 121.9(11) . .
C12B C11B C17B 117.0(11) . .
C10B C11B Ru1B 71.9(5) . .
C12B C11B Ru1B 70.6(5) . .
C17B C11B Ru1B 123.7(6) . .
C13B C12B C11B 121.1(9) . .
C14B C13B C12B 120.4(9) . .
C14B C13B C18B 121.0(9) . .
C12B C13B C18B 118.6(10) . .
C14B C13B Ru1B 71.0(5) . .
C12B C13B Ru1B 72.0(6) . .
C18B C13B Ru1B 127.6(7) . .
C13B C14B C15B 119.6(9) . .
C10B C15B C14B 118.8(9) . .
C10B C15B C16B 121.0(10) . .
C14B C15B C16B 119.8(10) . .
C10B C15B Ru1B 72.0(5) . .
C14B C15B Ru1B 69.3(5) . .
C16B C15B Ru1B 124.9(7) . .
C45B N40B C41B 118.1(7) . .
C45B N40B Ru3B 125.4(6) . .
C41B N40B Ru3B 116.1(6) . .
C42B C41B N40B 123.5(8) . .
C41B C42B C43B 120.1(8) . .
C44B C43B C42B 117.9(7) . .
C44B C43B C46B 120.1(8) . .
C42B C43B C46B 122.0(8) . .
O47B C44B C43B 125.5(7) . .
O47B C44B C45B 115.2(7) . .
C43B C44B C45B 119.3(7) . .
O48B C45B N40B 121.1(7) . .
O48B C45B C44B 117.8(7) . .
N40B C45B C44B 121.1(8) . .
N27C C46B C43B 123.8(9) . .
C44B O47B Ru1B 113.0(5) . .
C45B O48B Ru1B 111.7(5) . .
O57B Ru2B O58B 78.4(2) . .
O57B Ru2B N60B 82.6(3) . .
O58B Ru2B N60B 86.9(2) . .
O57B Ru2B C25B 133.8(4) . .
O58B Ru2B C25B 90.8(3) . .
N60B Ru2B C25B 142.1(4) . .
O57B Ru2B C21B 91.5(3) . .
O58B Ru2B C21B 139.5(4) . .
N60B Ru2B C21B 131.1(4) . .
C25B Ru2B C21B 68.2(3) . .
O57B Ru2B C23B 142.2(4) . .
O58B Ru2B C23B 137.7(4) . .
N60B Ru2B C23B 88.0(3) . .
C25B Ru2B C23B 68.9(4) . .
C21B Ru2B C23B 67.8(4) . .
C21B C20B C25B 121.0(9) . .
C20B C21B C22B 119.9(9) . .
C20B C21B C27B 121.5(11) . .
C22B C21B C27B 118.4(11) . .
C20B C21B Ru2B 71.4(5) . .
C22B C21B Ru2B 70.8(5) . .
C27B C21B Ru2B 127.0(6) . .
C23B C22B C21B 120.3(9) . .
C22B C23B C24B 119.5(9) . .
C22B C23B C28B 120.8(10) . .
C24B C23B C28B 119.5(10) . .
C22B C23B Ru2B 70.4(5) . .
C24B C23B Ru2B 70.1(5) . .
C28B C23B Ru2B 127.6(7) . .
C23B C24B C25B 121.4(9) . .
C20B C25B C24B 117.8(8) . .
C20B C25B C26B 124.2(11) . .
C24B C25B C26B 117.9(10) . .
C20B C25B Ru2B 71.5(5) . .
C24B C25B Ru2B 70.5(5) . .
C26B C25B Ru2B 126.8(7) . .
C55B N50B C51B 118.1(7) . .
C55B N50B Ru1B 124.8(6) . .
C51B N50B Ru1B 117.0(6) . .
N50B C51B C52B 122.9(8) . .
C51B C52B C53B 120.7(8) . .
C54B C53B C52B 117.8(7) . .
C54B C53B C56B 121.0(8) . .
C52B C53B C56B 121.2(8) . .
O57B C54B C53B 125.6(7) . .
O57B C54B C55B 115.8(7) . .
C53B C54B C55B 118.6(7) . .
O58B C55B N50B 120.9(7) . .
O58B C55B C54B 117.7(7) . .
N50B C55B C54B 121.5(7) . .
N37C C56B C53B 123.3(10) 2_755 .
C54B O57B Ru2B 112.2(5) . .
C55B O58B Ru2B 112.1(5) . .
O68B Ru3B O67B 78.7(2) . .
O68B Ru3B N40B 87.0(2) . .
O67B Ru3B N40B 83.3(3) . .
O68B Ru3B C35B 91.1(4) . .
O67B Ru3B C35B 138.3(4) . .
N40B Ru3B C35B 137.0(5) . .
O68B Ru3B C33B 143.0(3) . .
O67B Ru3B C33B 136.7(3) . .
N40B Ru3B C33B 87.5(3) . .
C35B Ru3B C33B 69.0(4) . .
O68B Ru3B C31B 135.4(4) . .
O67B Ru3B C31B 90.4(3) . .
N40B Ru3B C31B 134.9(4) . .
C35B Ru3B C31B 68.9(4) . .
C33B Ru3B C31B 67.3(3) . .
C31B C30B C35B 122.9(10) . .
C30B C31B C32B 119.3(10) . .
C30B C31B C37B 120.6(12) . .
C32B C31B C37B 119.9(12) . .
C30B C31B Ru3B 69.6(5) . .
C32B C31B Ru3B 71.8(5) . .
C37B C31B Ru3B 126.1(7) . .
C33B C32B C31B 120.1(9) . .
C34B C33B C32B 121.7(8) . .
C34B C33B C38B 118.9(9) . .
C32B C33B C38B 119.4(9) . .
C34B C33B Ru3B 71.0(5) . .
C32B C33B Ru3B 72.0(5) . .
C38B C33B Ru3B 128.0(7) . .
C33B C34B C35B 119.9(9) . .
C30B C35B C34B 116.2(9) . .
C30B C35B C36B 122.2(13) . .
C34B C35B C36B 121.4(13) . .
C30B C35B Ru3B 69.9(5) . .
C34B C35B Ru3B 70.3(5) . .
C36B C35B Ru3B 125.4(9) . .
C65B N60B C61B 116.5(7) . .
C65B N60B Ru2B 124.5(6) . .
C61B N60B Ru2B 119.0(6) . .
C62B C61B N60B 124.1(8) . .
C61B C62B C63B 120.7(8) . .
C64B C63B C62B 117.1(8) . .
C64B C63B C66B 121.5(8) . .
C62B C63B C66B 121.3(8) . .
O67B C64B C63B 124.5(8) . .
O67B C64B C65B 116.6(7) . .
C63B C64B C65B 119.0(8) . .
O68B C65B N60B 120.2(8) . .
O68B C65B C64B 117.2(8) . .
N60B C65B C64B 122.4(7) . .
N17D C66B C63B 125.0(9) . .
C64B O67B Ru3B 111.3(5) . .
C65B O68B Ru3B 112.0(5) . .
C4C C1C C2C 110.2(8) . .
C4C C1C C3C 110.1(8) . .
C2C C1C C3C 109.5(8) . .
C1C C2C C7C 110.9(8) . .
C9C C3C C1C 110.6(8) . .
C1C C4C C5C 109.3(8) . .
C10C C5C C21C 112.3(8) . .
C10C C5C C6C 107.0(7) . .
C21C C5C C6C 111.1(7) . .
C10C C5C C4C 108.7(7) . .
C21C C5C C4C 110.2(7) . .
C6C C5C C4C 107.3(7) . .
C7C C6C C5C 113.2(7) . .
C6C C7C C2C 107.5(7) . .
C6C C7C C31C 109.0(7) . .
C2C C7C C31C 109.9(8) . .
C6C C7C C8C 107.0(8) . .
C2C C7C C8C 109.4(8) . .
C31C C7C C8C 113.8(8) . .
C9C C8C C7C 111.4(8) . .
C8C C9C C11C 109.8(8) . .
C8C C9C C3C 109.4(8) . .
C11C C9C C3C 113.0(8) . .
C8C C9C C10C 109.1(7) . .
C11C C9C C10C 108.6(7) . .
C3C C9C C10C 106.8(7) . .
C5C C10C C9C 112.8(7) . .
C16C C11C C12C 117.2(9) . 2_655
C16C C11C C9C 120.1(8) . .
C12C C11C C9C 122.7(10) 2_655 .
C11C C12C C13C 118.9(10) 2_655 2_655
C14C C13C C12C 121.7(10) . 2_655
C13C C14C N17C 122.9(10) . .
C13C C14C C15C 118.8(10) . .
N17C C14C C15C 118.3(10) . .
C16C C15C C14C 119.7(10) . .
C15C C16C C11C 123.3(9) . .
C46A N17C C14C 117.7(8) . .
C22C C21C C26C 115.6(7) . .
C22C C21C C5C 123.5(8) . .
C26C C21C C5C 120.9(8) . .
C21C C22C C23C 123.5(7) . .
C24C C23C C22C 119.8(7) . .
C25C C24C C23C 117.6(7) . .
C25C C24C N27C 124.3(8) . .
C23C C24C N27C 118.0(8) . .
C24C C25C C26C 120.3(7) . .
C21C C26C C25C 123.3(7) . .
C46B N27C C24C 118.0(8) . .
C32C C31C C36C 114.2(8) . .
C32C C31C C7C 123.6(9) . .
C36C C31C C7C 122.0(9) . .
C31C C32C C33C 123.9(10) . .
C34C C33C C32C 120.2(10) . .
C35C C34C C33C 117.0(8) . .
C35C C34C N37C 122.3(10) . .
C33C C34C N37C 120.4(10) . .
C34C C35C C36C 120.0(10) . .
C31C C36C C35C 124.6(9) . .
C56B N37C C34C 123.2(10) 2_755 .
C4D C1D C3D 110.9(8) . .
C4D C1D C2D 108.9(8) . .
C3D C1D C2D 107.7(8) . .
C7D C2D C1D 109.3(8) . .
C9D C3D C1D 112.2(8) . .
C1D C4D C5D 112.1(8) . .
C11D C5D C10D 114.3(7) . .
C11D C5D C4D 111.8(7) . .
C10D C5D C4D 108.5(7) . .
C11D C5D C6D 109.2(7) . .
C10D C5D C6D 106.7(7) . .
C4D C5D C6D 106.0(8) . .
C7D C6D C5D 113.3(8) . .
C6D C7D C8D 110.9(8) . .
C6D C7D C2D 108.0(8) . .
C8D C7D C2D 108.2(8) . .
C6D C7D C21D 111.2(8) . .
C8D C7D C21D 108.1(8) . .
C2D C7D C21D 110.4(8) . .
C7D C8D C9D 110.3(7) . .
C3D C9D C31D 112.8(8) . .
C3D C9D C10D 107.8(8) . .
C31D C9D C10D 110.7(7) . .
C3D C9D C8D 106.5(8) . .
C31D C9D C8D 109.5(7) . .
C10D C9D C8D 109.3(7) . .
C5D C10D C9D 113.5(7) . .
C12D C11D C16D 114.9(9) 2_655 .
C12D C11D C5D 122.1(8) 2_655 .
C16D C11D C5D 123.1(8) . .
C13D C12D C11D 122.1(9) 2_655 2_655
C12D C13D C14D 122.0(9) 2_655 .
C15D C14D C13D 115.3(9) . .
C15D C14D N17D 126.5(9) . .
C13D C14D N17D 118.2(10) . .
C16D C15D C14D 121.6(9) . .
C15D C16D C11D 124.2(9) . .
C66B N17D C14D 118.4(8) . .
C22D C21D C26D 114.9(8) . .
C22D C21D C7D 119.7(10) . .
C26D C21D C7D 125.4(10) . .
C21D C22D C23D 123.3(10) . .
C24D C23D C22D 120.4(10) . .
C25D C24D C23D 117.3(8) . .
C25D C24D N27D 125.0(11) . .
C23D C24D N27D 117.6(12) . .
C24D C25D C26D 119.4(10) . .
C21D C26D C25D 124.7(10) . .
C56A N27D C24D 116.1(11) . .
C32D C31D C36D 114.5(8) . .
C32D C31D C9D 123.9(8) . .
C36D C31D C9D 121.6(8) . .
C31D C32D C33D 124.8(9) . .
C34D C33D C32D 119.1(9) . .
C35D C34D C33D 117.6(8) . .
C35D C34D N37D 119.7(9) . .
C33D C34D N37D 122.6(9) . .
C34D C35D C36D 120.6(9) . .
C31D C36D C35D 123.4(9) . .
C66A N37D C34D 119.4(8) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1A O48A 2.070(6) .
Ru1A O47A 2.110(6) .
Ru1A N50A 2.160(7) .
Ru1A C15A 2.174(8) .
Ru1A C11A 2.179(7) .
Ru1A C13A 2.199(9) .
C10A C11A 1.394(10) .
C10A C15A 1.422(10) .
C11A C12A 1.421(10) .
C11A C17A 1.547(10) .
C12A C13A 1.396(10) .
C13A C14A 1.402(10) .
C13A C18A 1.494(10) .
C14A C15A 1.445(10) .
C15A C16A 1.519(10) .
N40A C45A 1.367(9) .
N40A C41A 1.378(9) .
N40A Ru3A 2.083(8) .
C41A C42A 1.338(10) .
C42A C43A 1.424(9) .
C43A C44A 1.390(9) .
C43A C46A 1.467(10) .
C44A O47A 1.340(8) .
C44A C45A 1.436(10) .
C45A O48A 1.322(8) .
C46A N17C 1.299(11) .
Ru2A O57A 2.062(7) .
Ru2A O58A 2.115(7) .
Ru2A N60A 2.141(7) .
Ru2A C21A 2.170(8) .
Ru2A C23A 2.182(10) .
Ru2A C25A 2.183(9) .
C20A C21A 1.387(11) .
C20A C25A 1.407(11) .
C21A C22A 1.421(11) .
C21A C27A 1.546(11) .
C22A C23A 1.419(10) .
C23A C24A 1.394(11) .
C23A C28A 1.500(11) .
C24A C25A 1.438(12) .
C25A C26A 1.522(12) .
N50A C51A 1.350(10) .
N50A C55A 1.362(9) .
C51A C52A 1.366(10) .
C52A C53A 1.396(10) .
C53A C54A 1.380(10) .
C53A C56A 1.462(10) .
C54A O57A 1.312(9) .
C54A C55A 1.450(10) .
C55A O58A 1.293(9) .
C56A N27D 1.298(14) .
Ru3A O67A 2.089(6) .
Ru3A O68A 2.098(6) .
Ru3A C35A 2.180(7) .
Ru3A C31A 2.184(7) .
Ru3A C33A 2.201(8) .
C30A C31A 1.396(10) .
C30A C35A 1.415(10) .
C31A C32A 1.407(10) .
C31A C37A 1.540(11) .
C32A C33A 1.417(10) .
C33A C34A 1.396(10) .
C33A C38A 1.502(10) .
C34A C35A 1.430(10) .
C35A C36A 1.528(10) .
N60A C61A 1.356(9) .
N60A C65A 1.360(9) .
C61A C62A 1.359(10) .
C62A C63A 1.409(10) .
C63A C64A 1.368(9) .
C63A C66A 1.463(10) .
C64A O67A 1.338(8) .
C64A C65A 1.434(9) .
C65A O68A 1.312(8) .
C66A N37D 1.290(11) 2_755
Ru1B O47B 2.075(6) .
Ru1B O48B 2.087(7) .
Ru1B N50B 2.115(7) .
Ru1B C13B 2.164(9) .
Ru1B C15B 2.181(8) .
Ru1B C11B 2.204(8) .
C10B C11B 1.385(11) .
C10B C15B 1.428(11) .
C11B C12B 1.400(11) .
C11B C17B 1.555(11) .
C12B C13B 1.398(11) .
C13B C14B 1.373(10) .
C13B C18B 1.499(10) .
C14B C15B 1.459(11) .
C15B C16B 1.524(11) .
N40B C45B 1.328(9) .
N40B C41B 1.376(9) .
N40B Ru3B 2.127(7) .
C41B C42B 1.357(10) .
C42B C43B 1.399(9) .
C43B C44B 1.386(9) .
C43B C46B 1.466(10) .
C44B O47B 1.330(8) .
C44B C45B 1.454(9) .
C45B O48B 1.316(8) .
C46B N27C 1.272(11) .
Ru2B O57B 2.087(6) .
Ru2B O58B 2.091(6) .
Ru2B N60B 2.130(8) .
Ru2B C25B 2.178(8) .
Ru2B C21B 2.184(7) .
Ru2B C23B 2.207(9) .
C20B C21B 1.400(11) .
C20B C25B 1.409(11) .
C21B C22B 1.427(11) .
C21B C27B 1.531(11) .
C22B C23B 1.395(11) .
C23B C24B 1.399(11) .
C23B C28B 1.507(11) .
C24B C25B 1.444(11) .
C25B C26B 1.511(11) .
N50B C55B 1.344(9) .
N50B C51B 1.362(9) .
C51B C52B 1.362(10) .
C52B C53B 1.398(10) .
C53B C54B 1.382(9) .
C53B C56B 1.456(10) .
C54B O57B 1.334(8) .
C54B C55B 1.448(9) .
C55B O58B 1.318(8) .
C56B N37C 1.245(12) 2_755
Ru3B O68B 2.077(6) .
Ru3B O67B 2.087(6) .
Ru3B C35B 2.171(9) .
Ru3B C33B 2.184(8) .
Ru3B C31B 2.187(8) .
C30B C31B 1.394(12) .
C30B C35B 1.412(12) .
C31B C32B 1.400(11) .
C31B C37B 1.551(12) .
C32B C33B 1.395(10) .
C33B C34B 1.382(10) .
C33B C38B 1.503(10) .
C34B C35B 1.468(12) .
C35B C36B 1.521(12) .
N60B C65B 1.353(9) .
N60B C61B 1.373(9) .
C61B C62B 1.346(10) .
C62B C63B 1.421(10) .
C63B C64B 1.385(9) .
C63B C66B 1.446(10) .
C64B O67B 1.329(8) .
C64B C65B 1.442(10) .
C65B O68B 1.321(8) .
C66B N17D 1.274(11) .
C1C C4C 1.508(13) .
C1C C2C 1.519(13) .
C1C C3C 1.544(13) .
C2C C7C 1.536(13) .
C3C C9C 1.533(13) .
C4C C5C 1.572(12) .
C5C C10C 1.516(12) .
C5C C21C 1.525(11) .
C5C C6C 1.559(12) .
C6C C7C 1.524(12) .
C7C C31C 1.539(12) .
C7C C8C 1.556(13) .
C8C C9C 1.514(12) .
C9C C11C 1.529(13) .
C9C C10C 1.543(12) .
C11C C16C 1.386(13) .
C11C C12C 1.401(13) 2_655
C12C C11C 1.401(13) 2_655
C12C C13C 1.458(14) 2_655
C13C C14C 1.315(13) .
C13C C12C 1.458(14) 2_655
C14C N17C 1.398(12) .
C14C C15C 1.438(14) .
C15C C16C 1.351(13) .
C21C C22C 1.329(8) .
C21C C26C 1.363(9) .
C22C C23C 1.409(9) .
C23C C24C 1.369(9) .
C24C C25C 1.359(9) .
C24C N27C 1.451(10) .
C25C C26C 1.390(9) .
C31C C32C 1.325(10) .
C31C C36C 1.358(10) .
C32C C33C 1.404(11) .
C33C C34C 1.372(10) .
C34C C35C 1.348(10) .
C34C N37C 1.413(12) .
C35C C36C 1.387(10) .
C42C C43C 1.402(11) .
C45C C46C 1.389(11) .
N37C C56B 1.245(12) 2_755
C1D C4D 1.476(13) .
C1D C3D 1.547(13) .
C1D C2D 1.549(13) .
C2D C7D 1.545(14) .
C3D C9D 1.496(13) .
C4D C5D 1.548(12) .
C5D C11D 1.513(12) .
C5D C10D 1.515(11) .
C5D C6D 1.555(12) .
C6D C7D 1.499(13) .
C7D C8D 1.528(13) .
C7D C21D 1.546(12) .
C8D C9D 1.561(12) .
C9D C31D 1.542(12) .
C9D C10D 1.547(12) .
C11D C12D 1.378(13) 2_655
C11D C16D 1.404(12) .
C12D C13D 1.374(13) 2_655
C12D C11D 1.378(13) 2_655
C13D C12D 1.374(13) 2_655
C13D C14D 1.405(12) .
C14D C15D 1.401(13) .
C14D N17D 1.437(12) .
C15D C16D 1.327(12) .
C21D C22D 1.324(10) .
C21D C26D 1.358(10) .
C22D C23D 1.404(11) .
C23D C24D 1.371(10) .
C24D C25D 1.357(10) .
C24D N27D 1.433(14) .
C25D C26D 1.388(11) .
C42D C43D 1.403(11) .
C45D C46D 1.388(11) .
C31D C32D 1.323(9) .
C31D C36D 1.360(9) .
C32D C33D 1.405(10) .
C33D C34D 1.361(10) .
C34D C35D 1.353(9) .
C34D N37D 1.440(11) .
C35D C36D 1.386(10) .
C52D C53D 1.401(11) .
C55D C56D 1.389(11) .
N37D C66A 1.290(11) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.002 0.002 -0.004 20891.9 521.6
2 0.250 0.750 0.000 85.4 8.5
3 0.750 0.250 0.000 85.4 8.5
4 0.250 0.250 0.500 85.5 8.2
5 0.750 0.750 0.500 85.5 8.2
