#------------------------------------------------------------------------------
#$Date: 2015-11-29 11:19:43 +0200 (Sun, 29 Nov 2015) $
#$Revision: 170612 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/63/4086350.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_4086350
loop_
_publ_author_name
'O, Wylie W. N.'
'Kang, Xiaohui'
'Luo, Yi'
'Hou, Zhaomin'
_publ_section_title
;
 PNP-Ligated Heterometallic Rare-Earth/Ruthenium Hydride Complexes Bearing
 Phosphinophenyl and Phosphinomethyl Bridging Ligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1030
_journal_page_last               1043
_journal_paper_doi               10.1021/om401216v
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C54 H78 N2 P3 Ru Y'
_chemical_formula_weight         1038.07
_chemical_name_common            PNP(iPr)Y(H)2Ru(C5Me5)PPh2(CH2tBuCN)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.061(3)
_cell_angle_beta                 110.192(2)
_cell_angle_gamma                93.133(3)
_cell_formula_units_Z            4
_cell_length_a                   16.3604(11)
_cell_length_b                   20.4007(14)
_cell_length_c                   20.7574(14)
_cell_measurement_reflns_used    145299
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      1.45
_cell_volume                     6487.4(8)
_computing_cell_refinement       'APEX2 (Bruker, 2013); SAINT (Bruker, 2012)'
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction
'SAINT (Bruker, 2012); XPREP (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 QUEST diffractometer with a CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            145299
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         22973
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+1.0206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                17705
_reflns_number_total             22973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401216v_si_002.cif
_cod_data_source_block           4b-Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_database_code               4086350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1A C 0.6807(2) 0.09181(15) 0.61962(15) 0.0289(7) Uani 1 1 d . . .
H1A1 H 0.6611 0.0452 0.6060 0.035 Uiso 1 1 calc R . .
H1A2 H 0.6901 0.1124 0.5797 0.035 Uiso 1 1 calc R . .
C2A C 0.7686(2) 0.09343(15) 0.67787(16) 0.0282(7) Uani 1 1 d . A .
C3A C 0.8442(2) 0.07048(18) 0.65657(17) 0.0416(9) Uani 1 1 d U . .
C4AA C 0.9321(6) 0.0880(6) 0.7137(4) 0.061(2) Uani 0.536(12) 1 d PU A 1
H4A1 H 0.9792 0.0710 0.7005 0.091 Uiso 0.536(12) 1 calc PR A 1
H4A2 H 0.9320 0.0683 0.7564 0.091 Uiso 0.536(12) 1 calc PR A 1
H4A3 H 0.9412 0.1359 0.7207 0.091 Uiso 0.536(12) 1 calc PR A 1
C5AA C 0.8491(6) 0.1085(5) 0.5917(5) 0.061(2) Uani 0.536(12) 1 d PU A 1
H5A1 H 0.8474 0.1558 0.5999 0.091 Uiso 0.536(12) 1 calc PR A 1
H5A2 H 0.7993 0.0934 0.5510 0.091 Uiso 0.536(12) 1 calc PR A 1
H5A3 H 0.9035 0.0997 0.5843 0.091 Uiso 0.536(12) 1 calc PR A 1
C6AA C 0.8278(6) -0.0022(5) 0.6361(5) 0.061(2) Uani 0.536(12) 1 d PU A 1
H6A1 H 0.7681 -0.0106 0.6036 0.091 Uiso 0.536(12) 1 calc PR A 1
H6A2 H 0.8354 -0.0277 0.6770 0.091 Uiso 0.536(12) 1 calc PR A 1
H6A3 H 0.8692 -0.0151 0.6143 0.091 Uiso 0.536(12) 1 calc PR A 1
C4AB C 0.9165(7) 0.0439(7) 0.7181(5) 0.070(3) Uani 0.464(12) 1 d P A 2
H4A4 H 0.9651 0.0321 0.7038 0.105 Uiso 0.464(12) 1 calc PR A 2
H4A5 H 0.8931 0.0049 0.7345 0.105 Uiso 0.464(12) 1 calc PR A 2
H4A6 H 0.9373 0.0778 0.7552 0.105 Uiso 0.464(12) 1 calc PR A 2
C5AB C 0.8812(8) 0.1283(6) 0.6306(7) 0.070(3) Uani 0.464(12) 1 d P A 2
H5A4 H 0.9358 0.1174 0.6246 0.105 Uiso 0.464(12) 1 calc PR A 2
H5A5 H 0.8927 0.1655 0.6637 0.105 Uiso 0.464(12) 1 calc PR A 2
H5A6 H 0.8394 0.1401 0.5864 0.105 Uiso 0.464(12) 1 calc PR A 2
C6AB C 0.8154(8) 0.0116(6) 0.6021(6) 0.070(3) Uani 0.464(12) 1 d P A 2
H6A4 H 0.7931 0.0287 0.5559 0.105 Uiso 0.464(12) 1 calc PR A 2
H6A5 H 0.7695 -0.0163 0.6102 0.105 Uiso 0.464(12) 1 calc PR A 2
H6A6 H 0.8657 -0.0142 0.6064 0.105 Uiso 0.464(12) 1 calc PR A 2
C7A C 0.6300(2) 0.21980(14) 0.64543(14) 0.0257(7) Uani 1 1 d . . .
C8A C 0.6008(2) 0.26290(14) 0.68403(15) 0.0303(8) Uani 1 1 d . . .
H8A H 0.5667 0.2463 0.7098 0.036 Uiso 1 1 calc R . .
C9A C 0.6210(2) 0.32995(16) 0.68535(17) 0.0419(9) Uani 1 1 d . . .
H9A H 0.6001 0.3590 0.7115 0.050 Uiso 1 1 calc R . .
C10A C 0.6711(2) 0.35462(16) 0.64906(18) 0.0441(10) Uani 1 1 d . . .
H10A H 0.6843 0.4006 0.6497 0.053 Uiso 1 1 calc R . .
C11A C 0.7020(2) 0.31242(17) 0.61178(18) 0.0427(9) Uani 1 1 d . . .
H11A H 0.7379 0.3291 0.5875 0.051 Uiso 1 1 calc R . .
C12A C 0.6810(2) 0.24572(16) 0.60954(16) 0.0353(8) Uani 1 1 d . . .
H12A H 0.7018 0.2171 0.5829 0.042 Uiso 1 1 calc R . .
C13A C 0.5169(2) 0.13470(14) 0.54585(14) 0.0271(7) Uani 1 1 d . . .
C14A C 0.4624(2) 0.18577(17) 0.52514(17) 0.0467(10) Uani 1 1 d . . .
H14A H 0.4665 0.2212 0.5567 0.056 Uiso 1 1 calc R . .
C15A C 0.4022(3) 0.18612(19) 0.4593(2) 0.0645(13) Uani 1 1 d . . .
H15A H 0.3652 0.2216 0.4464 0.077 Uiso 1 1 calc R . .
C16A C 0.3949(3) 0.1363(2) 0.41231(18) 0.0613(13) Uani 1 1 d . . .
H16A H 0.3523 0.1367 0.3676 0.074 Uiso 1 1 calc R . .
C17A C 0.4496(3) 0.0857(2) 0.43024(16) 0.0490(11) Uani 1 1 d . . .
H17A H 0.4465 0.0517 0.3975 0.059 Uiso 1 1 calc R . .
C18A C 0.5100(2) 0.08478(17) 0.49731(16) 0.0372(8) Uani 1 1 d . . .
H18A H 0.5469 0.0493 0.5099 0.045 Uiso 1 1 calc R . .
C19A C 0.4391(2) 0.04915(16) 0.76031(15) 0.0303(8) Uani 1 1 d . A .
C20A C 0.4209(2) 0.11668(16) 0.74755(16) 0.0331(8) Uani 1 1 d . A .
C21A C 0.3903(2) 0.12482(16) 0.67528(16) 0.0320(8) Uani 1 1 d . A .
C22A C 0.3873(2) 0.06221(15) 0.64237(15) 0.0285(7) Uani 1 1 d . A .
C23A C 0.4174(2) 0.01587(15) 0.69419(16) 0.0285(7) Uani 1 1 d . A .
C24A C 0.4607(2) 0.01689(18) 0.82819(16) 0.0448(10) Uani 1 1 d . . .
H24A H 0.4066 0.0019 0.8353 0.067 Uiso 1 1 calc R . .
H24B H 0.4943 0.0485 0.8652 0.067 Uiso 1 1 calc R . .
H24C H 0.4954 -0.0208 0.8284 0.067 Uiso 1 1 calc R . .
C25A C 0.4250(2) 0.16883(18) 0.80089(18) 0.0465(10) Uani 1 1 d . . .
H25A H 0.4476 0.2107 0.7891 0.070 Uiso 1 1 calc R . .
H25B H 0.4638 0.1562 0.8459 0.070 Uiso 1 1 calc R . .
H25C H 0.3664 0.1736 0.8024 0.070 Uiso 1 1 calc R . .
C26A C 0.3503(2) 0.18591(17) 0.64113(19) 0.0475(10) Uani 1 1 d . . .
H26A H 0.2914 0.1879 0.6430 0.071 Uiso 1 1 calc R . .
H26B H 0.3471 0.1846 0.5931 0.071 Uiso 1 1 calc R . .
H26C H 0.3864 0.2249 0.6652 0.071 Uiso 1 1 calc R . .
C27A C 0.3450(2) 0.04523(17) 0.56714(15) 0.0406(9) Uani 1 1 d . . .
H27A H 0.3729 0.0081 0.5548 0.061 Uiso 1 1 calc R . .
H27B H 0.3517 0.0832 0.5408 0.061 Uiso 1 1 calc R . .
H27C H 0.2828 0.0333 0.5567 0.061 Uiso 1 1 calc R . .
C28A C 0.4150(2) -0.05718(16) 0.68248(18) 0.0428(9) Uani 1 1 d . . .
H28A H 0.3585 -0.0771 0.6811 0.064 Uiso 1 1 calc R . .
H28B H 0.4618 -0.0754 0.7200 0.064 Uiso 1 1 calc R . .
H28C H 0.4231 -0.0668 0.6387 0.064 Uiso 1 1 calc R . .
C29A C 0.81235(19) 0.12789(14) 0.98217(14) 0.0235(7) Uani 1 1 d . A .
C30A C 0.8515(2) 0.10529(15) 1.04897(14) 0.0280(7) Uani 1 1 d . . .
H30A H 0.8351 0.0625 1.0593 0.034 Uiso 1 1 calc R . .
C31A C 0.9130(2) 0.14425(16) 1.09942(16) 0.0349(8) Uani 1 1 d . . .
H31A H 0.9378 0.1274 1.1439 0.042 Uiso 1 1 calc R . .
C32A C 0.9401(2) 0.20728(16) 1.08784(16) 0.0371(8) Uani 1 1 d . . .
C33A C 0.9031(2) 0.22916(16) 1.02185(16) 0.0343(8) Uani 1 1 d . . .
H33A H 0.9216 0.2716 1.0120 0.041 Uiso 1 1 calc R . .
C34A C 0.8393(2) 0.19158(14) 0.96877(15) 0.0266(7) Uani 1 1 d . A .
C35A C 1.0067(3) 0.24978(19) 1.14382(19) 0.0585(12) Uani 1 1 d . . .
H35A H 0.9994 0.2413 1.1879 0.088 Uiso 1 1 calc R . .
H35B H 0.9985 0.2962 1.1335 0.088 Uiso 1 1 calc R . .
H35C H 1.0656 0.2395 1.1464 0.088 Uiso 1 1 calc R . .
C36A C 0.7053(2) 0.03705(14) 0.94926(14) 0.0244(7) Uani 1 1 d . A .
C37A C 0.7024(2) -0.02669(14) 0.92155(14) 0.0255(7) Uani 1 1 d . A .
C38A C 0.6540(2) -0.07759(15) 0.93962(15) 0.0330(8) Uani 1 1 d . . .
H38A H 0.6520 -0.1207 0.9207 0.040 Uiso 1 1 calc R . .
C39A C 0.6096(2) -0.06687(15) 0.98394(15) 0.0329(8) Uani 1 1 d . . .
C40A C 0.6136(2) -0.00373(16) 1.01111(15) 0.0332(8) Uani 1 1 d . . .
H40A H 0.5835 0.0046 1.0419 0.040 Uiso 1 1 calc R . .
C41A C 0.6605(2) 0.04750(15) 0.99419(14) 0.0297(8) Uani 1 1 d . . .
H41A H 0.6621 0.0903 1.0135 0.036 Uiso 1 1 calc R . .
C42A C 0.5580(3) -0.12295(18) 1.00247(19) 0.0507(10) Uani 1 1 d . . .
H42A H 0.5681 -0.1644 0.9826 0.076 Uiso 1 1 calc R . .
H42B H 0.4956 -0.1153 0.9842 0.076 Uiso 1 1 calc R . .
H42C H 0.5769 -0.1254 1.0526 0.076 Uiso 1 1 calc R . .
C43A C 0.6433(3) 0.2505(2) 0.9099(2) 0.0591(12) Uani 1 1 d . . .
H43A H 0.6673 0.2314 0.9551 0.089 Uiso 1 1 calc R . .
H43B H 0.6127 0.2158 0.8755 0.089 Uiso 1 1 calc R . .
H43C H 0.6023 0.2833 0.9115 0.089 Uiso 1 1 calc R . .
C44A C 0.7603(3) 0.34194(18) 0.94051(19) 0.0576(11) Uani 1 1 d . . .
H44A H 0.7169 0.3739 0.9383 0.086 Uiso 1 1 calc R . .
H44B H 0.8075 0.3627 0.9275 0.086 Uiso 1 1 calc R . .
H44C H 0.7843 0.3267 0.9874 0.086 Uiso 1 1 calc R . .
C45A C 0.7169(2) 0.28325(16) 0.89093(16) 0.0396(9) Uani 1 1 d . A .
H45A H 0.6898 0.3013 0.8444 0.047 Uiso 1 1 calc R . .
C46A C 0.9498(3) 0.2165(2) 0.8661(2) 0.0665(13) Uani 1 1 d . . .
H46A H 0.9239 0.1811 0.8313 0.100 Uiso 1 1 calc R . .
H46B H 0.9720 0.1979 0.9117 0.100 Uiso 1 1 calc R . .
H46C H 0.9980 0.2399 0.8564 0.100 Uiso 1 1 calc R . .
C47A C 0.8457(3) 0.2961(2) 0.7946(2) 0.0726(15) Uani 1 1 d . . .
H47A H 0.8941 0.3193 0.7850 0.109 Uiso 1 1 calc R . .
H47B H 0.8027 0.3274 0.7955 0.109 Uiso 1 1 calc R . .
H47C H 0.8180 0.2620 0.7586 0.109 Uiso 1 1 calc R . .
C48A C 0.8807(2) 0.26423(18) 0.86458(17) 0.0453(10) Uani 1 1 d . A .
H48A H 0.9074 0.2995 0.9011 0.054 Uiso 1 1 calc R . .
C49A C 0.7841(3) -0.13432(19) 0.77845(19) 0.0562(11) Uani 1 1 d . . .
H49A H 0.7639 -0.1776 0.7555 0.084 Uiso 1 1 calc R . .
H49B H 0.8453 -0.1351 0.8085 0.084 Uiso 1 1 calc R . .
H49C H 0.7791 -0.1012 0.7439 0.084 Uiso 1 1 calc R . .
C50A C 0.6321(2) -0.11890(16) 0.77592(16) 0.0438(10) Uani 1 1 d . . .
H50A H 0.6230 -0.0829 0.7440 0.066 Uiso 1 1 calc R . .
H50B H 0.5964 -0.1138 0.8049 0.066 Uiso 1 1 calc R . .
H50C H 0.6152 -0.1610 0.7498 0.066 Uiso 1 1 calc R . .
C51A C 0.7285(2) -0.11723(15) 0.82119(16) 0.0384(9) Uani 1 1 d . A .
H51A H 0.7360 -0.1501 0.8576 0.046 Uiso 1 1 calc R . .
C52A C 0.8980(3) -0.09959(18) 0.95986(18) 0.0535(11) Uani 1 1 d . . .
H52A H 0.8944 -0.1353 0.9266 0.080 Uiso 1 1 calc R . .
H52B H 0.8560 -0.1096 0.9830 0.080 Uiso 1 1 calc R . .
H52C H 0.9571 -0.0950 0.9939 0.080 Uiso 1 1 calc R . .
C53A C 0.9419(3) -0.0117(2) 0.8903(2) 0.0603(11) Uani 1 1 d . . .
H53A H 1.0007 -0.0092 0.9249 0.090 Uiso 1 1 calc R . .
H53B H 0.9280 0.0320 0.8722 0.090 Uiso 1 1 calc R . .
H53C H 0.9395 -0.0424 0.8526 0.090 Uiso 1 1 calc R . .
C54A C 0.8768(2) -0.03538(18) 0.92243(17) 0.0420(9) Uani 1 1 d . A .
H54A H 0.8821 -0.0015 0.9593 0.050 Uiso 1 1 calc R . .
N1A N 0.77739(17) 0.10990(12) 0.73869(13) 0.0302(6) Uani 1 1 d . . .
N2A N 0.75154(16) 0.08884(11) 0.92931(11) 0.0235(6) Uani 1 1 d . . .
P1A P 0.59079(5) 0.13212(4) 0.63595(4) 0.02220(18) Uani 1 1 d . A .
P2A P 0.78926(6) 0.22016(4) 0.88228(4) 0.0285(2) Uani 1 1 d . . .
P3A P 0.76197(6) -0.03427(4) 0.86248(4) 0.02809(19) Uani 1 1 d . . .
Y1A Y 0.708706(19) 0.094374(14) 0.809360(14) 0.02241(8) Uani 1 1 d . A .
Ru1A Ru 0.527398(16) 0.091709(11) 0.710152(11) 0.02019(7) Uani 1 1 d . . .
H1YA H 0.5945(18) 0.1433(13) 0.7689(13) 0.025(8) Uiso 1 1 d . . .
H2YA H 0.6059(18) 0.0410(13) 0.7276(13) 0.028(8) Uiso 1 1 d . . .
C1B C 0.30977(19) 0.57087(14) 0.87402(14) 0.0244(7) Uani 1 1 d . . .
H1B1 H 0.3322 0.5277 0.8898 0.029 Uiso 1 1 calc R . .
H1B2 H 0.2939 0.5914 0.9113 0.029 Uiso 1 1 calc R . .
C2B C 0.2266(2) 0.55879(14) 0.81134(15) 0.0259(7) Uani 1 1 d . . .
C3B C 0.1492(2) 0.52378(17) 0.82683(16) 0.0365(8) Uani 1 1 d . . .
C4B C 0.0829(3) 0.4927(2) 0.76078(19) 0.0635(13) Uani 1 1 d . . .
H4B1 H 0.1109 0.4606 0.7411 0.095 Uiso 1 1 calc R . .
H4B2 H 0.0609 0.5270 0.7278 0.095 Uiso 1 1 calc R . .
H4B3 H 0.0342 0.4707 0.7709 0.095 Uiso 1 1 calc R . .
C5B C 0.1064(3) 0.5752(2) 0.8558(2) 0.0754(15) Uani 1 1 d . . .
H5B1 H 0.0903 0.6110 0.8239 0.113 Uiso 1 1 calc R . .
H5B2 H 0.1473 0.5926 0.9002 0.113 Uiso 1 1 calc R . .
H5B3 H 0.0539 0.5552 0.8620 0.113 Uiso 1 1 calc R . .
C6B C 0.1788(3) 0.4701(2) 0.8781(2) 0.0762(15) Uani 1 1 d . . .
H6B1 H 0.1276 0.4444 0.8806 0.114 Uiso 1 1 calc R . .
H6B2 H 0.2125 0.4900 0.9234 0.114 Uiso 1 1 calc R . .
H6B3 H 0.2153 0.4411 0.8631 0.114 Uiso 1 1 calc R . .
C7B C 0.3563(2) 0.70543(14) 0.85224(14) 0.0260(7) Uani 1 1 d . . .
C8B C 0.3009(2) 0.72572(16) 0.88419(16) 0.0358(8) Uani 1 1 d . . .
H8B H 0.2769 0.6947 0.9075 0.043 Uiso 1 1 calc R . .
C9B C 0.2791(3) 0.79054(18) 0.88331(18) 0.0486(10) Uani 1 1 d . . .
H9B H 0.2398 0.8034 0.9051 0.058 Uiso 1 1 calc R . .
C10B C 0.3145(3) 0.83608(18) 0.85084(18) 0.0527(11) Uani 1 1 d . . .
H10B H 0.3006 0.8807 0.8509 0.063 Uiso 1 1 calc R . .
C11B C 0.3699(3) 0.81714(16) 0.81845(18) 0.0502(11) Uani 1 1 d . . .
H11B H 0.3939 0.8487 0.7958 0.060 Uiso 1 1 calc R . .
C12B C 0.3913(2) 0.75214(15) 0.81841(15) 0.0355(8) Uani 1 1 d . . .
H12B H 0.4295 0.7394 0.7955 0.043 Uiso 1 1 calc R . .
C13B C 0.46704(19) 0.63412(14) 0.95488(13) 0.0229(7) Uani 1 1 d . . .
C14B C 0.5119(2) 0.69429(15) 0.98156(15) 0.0334(8) Uani 1 1 d . . .
H14B H 0.5048 0.7308 0.9528 0.040 Uiso 1 1 calc R . .
C15B C 0.5667(2) 0.70151(17) 1.04949(16) 0.0441(10) Uani 1 1 d . . .
H15B H 0.5973 0.7426 1.0668 0.053 Uiso 1 1 calc R . .
C16B C 0.5771(2) 0.64903(17) 1.09200(16) 0.0427(9) Uani 1 1 d . . .
H16B H 0.6154 0.6539 1.1384 0.051 Uiso 1 1 calc R . .
C17B C 0.5317(2) 0.58972(17) 1.06721(15) 0.0350(8) Uani 1 1 d . . .
H17B H 0.5375 0.5539 1.0967 0.042 Uiso 1 1 calc R . .
C18B C 0.4777(2) 0.58254(15) 0.99909(14) 0.0266(7) Uani 1 1 d . . .
H18B H 0.4471 0.5413 0.9822 0.032 Uiso 1 1 calc R . .
C19B C 0.5717(2) 0.56309(16) 0.74873(15) 0.0294(7) Uani 1 1 d . B .
C20B C 0.5822(2) 0.63295(15) 0.76257(15) 0.0288(7) Uani 1 1 d . B .
C21B C 0.6069(2) 0.64508(15) 0.83458(15) 0.0311(8) Uani 1 1 d . B .
C22B C 0.61265(19) 0.58242(15) 0.86579(15) 0.0271(7) Uani 1 1 d . B .
C23B C 0.59073(19) 0.53239(15) 0.81375(15) 0.0276(7) Uani 1 1 d . B .
C24B C 0.5558(2) 0.52820(18) 0.68037(16) 0.0416(9) Uani 1 1 d . . .
H24D H 0.6117 0.5231 0.6739 0.062 Uiso 1 1 calc R . .
H24E H 0.5189 0.5540 0.6434 0.062 Uiso 1 1 calc R . .
H24F H 0.5265 0.4848 0.6794 0.062 Uiso 1 1 calc R . .
C25B C 0.5777(2) 0.68435(18) 0.71063(17) 0.0461(10) Uani 1 1 d . . .
H25D H 0.5471 0.7215 0.7197 0.069 Uiso 1 1 calc R . .
H25E H 0.5461 0.6654 0.6644 0.069 Uiso 1 1 calc R . .
H25F H 0.6369 0.6996 0.7141 0.069 Uiso 1 1 calc R . .
C26B C 0.6376(2) 0.71137(17) 0.87069(18) 0.0457(10) Uani 1 1 d . . .
H26D H 0.6985 0.7216 0.8749 0.069 Uiso 1 1 calc R . .
H26E H 0.6331 0.7106 0.9165 0.069 Uiso 1 1 calc R . .
H26F H 0.6012 0.7449 0.8441 0.069 Uiso 1 1 calc R . .
C27B C 0.6499(2) 0.57174(17) 0.94222(15) 0.0371(8) Uani 1 1 d . . .
H27D H 0.6219 0.5316 0.9526 0.056 Uiso 1 1 calc R . .
H27E H 0.6389 0.6093 0.9675 0.056 Uiso 1 1 calc R . .
H27F H 0.7129 0.5674 0.9560 0.056 Uiso 1 1 calc R . .
C28B C 0.6013(2) 0.46053(15) 0.82508(17) 0.0375(8) Uani 1 1 d . . .
H28D H 0.6609 0.4505 0.8295 0.056 Uiso 1 1 calc R . .
H28E H 0.5596 0.4350 0.7860 0.056 Uiso 1 1 calc R . .
H28F H 0.5905 0.4492 0.8672 0.056 Uiso 1 1 calc R . .
C29B C 0.19701(18) 0.59170(14) 0.51358(13) 0.0219(7) Uani 1 1 d . . .
C30B C 0.1595(2) 0.56592(15) 0.44499(14) 0.0261(7) Uani 1 1 d . . .
H30B H 0.1737 0.5237 0.4337 0.031 Uiso 1 1 calc R . .
C31B C 0.1029(2) 0.60085(15) 0.39443(14) 0.0288(8) Uani 1 1 d . . .
H31B H 0.0798 0.5821 0.3490 0.035 Uiso 1 1 calc R . .
C32B C 0.0785(2) 0.66169(15) 0.40701(14) 0.0282(8) Uani 1 1 d . . .
C33B C 0.1116(2) 0.68622(15) 0.47457(15) 0.0296(8) Uani 1 1 d . . .
H33B H 0.0936 0.7273 0.4853 0.036 Uiso 1 1 calc R . .
C34B C 0.17034(19) 0.65310(14) 0.52745(14) 0.0247(7) Uani 1 1 d . B .
C35B C 0.0190(2) 0.70107(17) 0.35043(16) 0.0404(9) Uani 1 1 d . . .
H35D H 0.0542 0.7278 0.3296 0.061 Uiso 1 1 calc R . .
H35E H -0.0133 0.7298 0.3699 0.061 Uiso 1 1 calc R . .
H35F H -0.0221 0.6710 0.3153 0.061 Uiso 1 1 calc R . .
C36B C 0.29973(19) 0.50890(14) 0.54594(13) 0.0228(7) Uani 1 1 d . . .
C37B C 0.30587(19) 0.44563(14) 0.57355(13) 0.0227(7) Uani 1 1 d . B .
C38B C 0.3558(2) 0.40036(15) 0.55482(14) 0.0289(8) Uani 1 1 d . . .
H38B H 0.3596 0.3581 0.5736 0.035 Uiso 1 1 calc R . .
C39B C 0.4002(2) 0.41469(15) 0.50981(15) 0.0300(8) Uani 1 1 d . . .
C40B C 0.3931(2) 0.47749(16) 0.48329(15) 0.0316(8) Uani 1 1 d . . .
H40B H 0.4223 0.4889 0.4523 0.038 Uiso 1 1 calc R . .
C41B C 0.3450(2) 0.52290(15) 0.50098(14) 0.0286(8) Uani 1 1 d . . .
H41B H 0.3423 0.5652 0.4822 0.034 Uiso 1 1 calc R . .
C42B C 0.4533(3) 0.36520(17) 0.49045(18) 0.0459(9) Uani 1 1 d . . .
H42D H 0.4762 0.3357 0.5284 0.069 Uiso 1 1 calc R . .
H42E H 0.5020 0.3880 0.4810 0.069 Uiso 1 1 calc R . .
H42F H 0.4164 0.3395 0.4493 0.069 Uiso 1 1 calc R . .
C43B C 0.3599(16) 0.7447(9) 0.5999(9) 0.066(4) Uani 0.52(4) 1 d P B 1
H43D H 0.3417 0.7335 0.5506 0.098 Uiso 0.52(4) 1 calc PR B 1
H43E H 0.3877 0.7075 0.6261 0.098 Uiso 0.52(4) 1 calc PR B 1
H43F H 0.4014 0.7832 0.6112 0.098 Uiso 0.52(4) 1 calc PR B 1
C44B C 0.2284(14) 0.8117(9) 0.5725(8) 0.066(4) Uani 0.52(4) 1 d P B 1
H44D H 0.2663 0.8520 0.5798 0.098 Uiso 0.52(4) 1 calc PR B 1
H44E H 0.1756 0.8208 0.5823 0.098 Uiso 0.52(4) 1 calc PR B 1
H44F H 0.2123 0.7956 0.5247 0.098 Uiso 0.52(4) 1 calc PR B 1
C45B C 0.2757(13) 0.7608(8) 0.6193(7) 0.039(3) Uani 0.52(4) 1 d P B 1
H45B H 0.2963 0.7795 0.6675 0.047 Uiso 0.52(4) 1 calc PR B 1
C43C C 0.3656(15) 0.7246(9) 0.5893(8) 0.051(3) Uani 0.48(4) 1 d P B 2
H43G H 0.3398 0.7062 0.5422 0.077 Uiso 0.48(4) 1 calc PR B 2
H43H H 0.3895 0.6895 0.6206 0.077 Uiso 0.48(4) 1 calc PR B 2
H43I H 0.4124 0.7578 0.5919 0.077 Uiso 0.48(4) 1 calc PR B 2
C44C C 0.2593(12) 0.8133(9) 0.5629(7) 0.051(3) Uani 0.48(4) 1 d P B 2
H44G H 0.3060 0.8464 0.5650 0.077 Uiso 0.48(4) 1 calc PR B 2
H44H H 0.2168 0.8333 0.5796 0.077 Uiso 0.48(4) 1 calc PR B 2
H44I H 0.2302 0.7969 0.5153 0.077 Uiso 0.48(4) 1 calc PR B 2
C45C C 0.2990(11) 0.7550(9) 0.6090(6) 0.030(2) Uani 0.48(4) 1 d P B 2
H45C H 0.3289 0.7744 0.6565 0.036 Uiso 0.48(4) 1 calc PR B 2
C46B C 0.0624(13) 0.6704(11) 0.6356(7) 0.062(4) Uani 0.54(3) 1 d P B 1
H46D H 0.0889 0.6429 0.6747 0.093 Uiso 0.54(3) 1 calc PR B 1
H46E H 0.0437 0.6433 0.5929 0.093 Uiso 0.54(3) 1 calc PR B 1
H46F H 0.0117 0.6901 0.6410 0.093 Uiso 0.54(3) 1 calc PR B 1
C47B C 0.1636(12) 0.7651(10) 0.6976(6) 0.062(4) Uani 0.54(3) 1 d P B 1
H47D H 0.1145 0.7843 0.7061 0.093 Uiso 0.54(3) 1 calc PR B 1
H47E H 0.2057 0.8002 0.6954 0.093 Uiso 0.54(3) 1 calc PR B 1
H47F H 0.1921 0.7363 0.7350 0.093 Uiso 0.54(3) 1 calc PR B 1
C48B C 0.1319(12) 0.7270(8) 0.6329(5) 0.039(3) Uani 0.54(3) 1 d P B 1
H48B H 0.1043 0.7563 0.5944 0.047 Uiso 0.54(3) 1 calc PR B 1
C46C C 0.0533(13) 0.6477(11) 0.6268(8) 0.058(4) Uani 0.46(3) 1 d P B 2
H46G H 0.0848 0.6163 0.6600 0.086 Uiso 0.46(3) 1 calc PR B 2
H46H H 0.0348 0.6276 0.5803 0.086 Uiso 0.46(3) 1 calc PR B 2
H46I H 0.0018 0.6599 0.6371 0.086 Uiso 0.46(3) 1 calc PR B 2
C47C C 0.1362(12) 0.7458(11) 0.7052(7) 0.058(4) Uani 0.46(3) 1 d P B 2
H47G H 0.0825 0.7556 0.7135 0.086 Uiso 0.46(3) 1 calc PR B 2
H47H H 0.1701 0.7869 0.7053 0.086 Uiso 0.46(3) 1 calc PR B 2
H47I H 0.1708 0.7183 0.7415 0.086 Uiso 0.46(3) 1 calc PR B 2
C48C C 0.1113(10) 0.7071(8) 0.6312(6) 0.030(2) Uani 0.46(3) 1 d P B 2
H48C H 0.0796 0.7371 0.5946 0.036 Uiso 0.46(3) 1 calc PR B 2
C49B C 0.2522(2) 0.33113(17) 0.72643(16) 0.0377(9) Uani 1 1 d . . .
H49D H 0.2826 0.2952 0.7533 0.057 Uiso 1 1 calc R . .
H49E H 0.1931 0.3150 0.6974 0.057 Uiso 1 1 calc R . .
H49F H 0.2487 0.3666 0.7576 0.057 Uiso 1 1 calc R . .
C50B C 0.3981(2) 0.37322(15) 0.72313(15) 0.0320(8) Uani 1 1 d . . .
H50D H 0.4031 0.4081 0.7577 0.048 Uiso 1 1 calc R . .
H50E H 0.4291 0.3881 0.6927 0.048 Uiso 1 1 calc R . .
H50F H 0.4238 0.3339 0.7461 0.048 Uiso 1 1 calc R . .
C51B C 0.3022(2) 0.35704(14) 0.68106(14) 0.0269(7) Uani 1 1 d . B .
H51B H 0.2983 0.3222 0.6454 0.032 Uiso 1 1 calc R . .
C52B C 0.1320(2) 0.34102(17) 0.54109(18) 0.0481(10) Uani 1 1 d . . .
H52D H 0.0706 0.3255 0.5195 0.072 Uiso 1 1 calc R . .
H52E H 0.1649 0.3059 0.5677 0.072 Uiso 1 1 calc R . .
H52F H 0.1560 0.3534 0.5055 0.072 Uiso 1 1 calc R . .
C53B C 0.0832(2) 0.45460(17) 0.55108(17) 0.0402(9) Uani 1 1 d . . .
H53D H 0.1016 0.4684 0.5129 0.060 Uiso 1 1 calc R . .
H53E H 0.0901 0.4922 0.5830 0.060 Uiso 1 1 calc R . .
H53F H 0.0218 0.4381 0.5332 0.060 Uiso 1 1 calc R . .
C54B C 0.1391(2) 0.40042(14) 0.58854(15) 0.0280(7) Uani 1 1 d . B .
H54B H 0.1139 0.3852 0.6236 0.034 Uiso 1 1 calc R . .
N1B N 0.22113(16) 0.57587(12) 0.75234(12) 0.0273(6) Uani 1 1 d . . .
N2B N 0.25381(16) 0.55688(11) 0.56616(11) 0.0226(6) Uani 1 1 d . . .
P1B P 0.40005(5) 0.62299(4) 0.86249(3) 0.01984(17) Uani 1 1 d . B .
P2B P 0.21573(6) 0.68543(4) 0.61620(4) 0.0327(2) Uani 1 1 d . . .
P3B P 0.25283(5) 0.43103(4) 0.63688(4) 0.02244(18) Uani 1 1 d . . .
Y1B Y 0.296295(19) 0.568543(14) 0.686236(13) 0.02193(8) Uani 1 1 d . B .
Ru1B Ru 0.473592(15) 0.591687(11) 0.793020(11) 0.01957(7) Uani 1 1 d . . .
H1YB H 0.405(2) 0.6348(15) 0.7344(16) 0.048(10) Uiso 1 1 d . . .
H2YB H 0.403(2) 0.5273(15) 0.7733(15) 0.045(9) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
C2A C1A P1A 117.7(2) . .
N1A C2A C1A 122.3(3) . .
N1A C2A C3A 123.1(3) . .
C1A C2A C3A 114.5(3) . .
C5AB C3A C6AA 134.4(6) . .
C5AB C3A C4AA 76.2(6) . .
C6AA C3A C4AA 113.9(5) . .
C5AB C3A C2A 107.7(5) . .
C6AA C3A C2A 109.2(4) . .
C4AA C3A C2A 110.4(4) . .
C5AB C3A C4AB 109.1(6) . .
C6AA C3A C4AB 81.3(6) . .
C2A C3A C4AB 111.2(4) . .
C5AB C3A C6AB 111.6(6) . .
C4AA C3A C6AB 130.3(6) . .
C2A C3A C6AB 112.9(5) . .
C4AB C3A C6AB 104.3(6) . .
C6AA C3A C5AA 107.4(5) . .
C4AA C3A C5AA 105.2(5) . .
C2A C3A C5AA 110.6(4) . .
C4AB C3A C5AA 131.1(6) . .
C6AB C3A C5AA 81.3(5) . .
C12A C7A C8A 118.0(3) . .
C12A C7A P1A 122.1(2) . .
C8A C7A P1A 119.5(2) . .
C9A C8A C7A 120.6(3) . .
C10A C9A C8A 120.4(3) . .
C9A C10A C11A 119.7(3) . .
C10A C11A C12A 120.0(3) . .
C11A C12A C7A 121.2(3) . .
C14A C13A C18A 117.4(3) . .
C14A C13A P1A 120.3(2) . .
C18A C13A P1A 122.3(3) . .
C15A C14A C13A 121.1(3) . .
C16A C15A C14A 121.1(4) . .
C15A C16A C17A 119.6(3) . .
C16A C17A C18A 119.5(3) . .
C13A C18A C17A 121.4(4) . .
C20A C19A C23A 106.7(3) . .
C20A C19A C24A 126.5(3) . .
C23A C19A C24A 126.0(3) . .
C20A C19A Ru1A 71.52(17) . .
C23A C19A Ru1A 72.34(17) . .
C24A C19A Ru1A 129.4(2) . .
C21A C20A C19A 108.7(3) . .
C21A C20A C25A 125.3(3) . .
C19A C20A C25A 125.8(3) . .
C21A C20A Ru1A 72.76(19) . .
C19A C20A Ru1A 70.58(18) . .
C25A C20A Ru1A 127.0(2) . .
C20A C21A C22A 107.9(3) . .
C20A C21A C26A 124.3(3) . .
C22A C21A C26A 126.5(3) . .
C20A C21A Ru1A 70.08(19) . .
C22A C21A Ru1A 72.62(19) . .
C26A C21A Ru1A 132.8(2) . .
C23A C22A C21A 108.1(3) . .
C23A C22A C27A 124.9(3) . .
C21A C22A C27A 126.2(3) . .
C23A C22A Ru1A 70.13(17) . .
C21A C22A Ru1A 70.65(17) . .
C27A C22A Ru1A 133.0(2) . .
C22A C23A C19A 108.7(3) . .
C22A C23A C28A 125.8(3) . .
C19A C23A C28A 125.0(3) . .
C22A C23A Ru1A 73.22(16) . .
C19A C23A Ru1A 69.84(16) . .
C28A C23A Ru1A 129.5(2) . .
N2A C29A C30A 122.5(3) . .
N2A C29A C34A 119.9(2) . .
C30A C29A C34A 117.6(3) . .
C31A C30A C29A 121.1(3) . .
C30A C31A C32A 122.5(3) . .
C33A C32A C31A 116.5(3) . .
C33A C32A C35A 121.5(3) . .
C31A C32A C35A 122.0(3) . .
C32A C33A C34A 123.1(3) . .
C33A C34A C29A 119.1(3) . .
C33A C34A P2A 123.5(2) . .
C29A C34A P2A 117.4(2) . .
C41A C36A C37A 118.6(3) . .
C41A C36A N2A 122.1(3) . .
C37A C36A N2A 119.3(3) . .
C36A C37A C38A 119.1(3) . .
C36A C37A P3A 114.8(2) . .
C38A C37A P3A 126.1(2) . .
C39A C38A C37A 121.9(3) . .
C38A C39A C40A 118.1(3) . .
C38A C39A C42A 120.6(3) . .
C40A C39A C42A 121.2(3) . .
C41A C40A C39A 121.3(3) . .
C40A C41A C36A 120.8(3) . .
C43A C45A C44A 110.3(3) . .
C43A C45A P2A 109.0(2) . .
C44A C45A P2A 116.4(3) . .
C46A C48A C47A 111.3(4) . .
C46A C48A P2A 109.7(3) . .
C47A C48A P2A 109.4(3) . .
C49A C51A C50A 110.4(3) . .
C49A C51A P3A 110.7(3) . .
C50A C51A P3A 108.7(2) . .
C53A C54A C52A 114.3(3) . .
C53A C54A P3A 112.6(2) . .
C52A C54A P3A 114.0(3) . .
C2A N1A Y1A 138.3(2) . .
C29A N2A C36A 116.7(2) . .
C29A N2A Y1A 131.12(18) . .
C36A N2A Y1A 112.18(16) . .
C13A P1A C1A 97.84(14) . .
C13A P1A C7A 96.30(13) . .
C1A P1A C7A 102.13(14) . .
C13A P1A Ru1A 115.03(10) . .
C1A P1A Ru1A 122.06(10) . .
C7A P1A Ru1A 118.72(10) . .
C34A P2A C45A 104.68(15) . .
C34A P2A C48A 103.91(15) . .
C45A P2A C48A 106.44(18) . .
C34A P2A Y1A 99.79(9) . .
C45A P2A Y1A 118.29(11) . .
C48A P2A Y1A 121.12(12) . .
C37A P3A C51A 105.15(15) . .
C37A P3A C54A 102.01(15) . .
C51A P3A C54A 107.83(17) . .
C37A P3A Y1A 90.09(10) . .
C51A P3A Y1A 130.04(11) . .
C54A P3A Y1A 115.09(12) . .
N1A Y1A N2A 134.36(9) . .
N1A Y1A P3A 102.73(7) . .
N2A Y1A P3A 65.35(6) . .
N1A Y1A P2A 89.69(7) . .
N2A Y1A P2A 67.11(6) . .
P3A Y1A P2A 123.64(2) . .
N1A Y1A Ru1A 98.71(7) . .
N2A Y1A Ru1A 126.76(6) . .
P3A Y1A Ru1A 113.683(19) . .
P2A Y1A Ru1A 118.34(2) . .
C19A Ru1A C20A 37.89(12) . .
C19A Ru1A C23A 37.82(11) . .
C20A Ru1A C23A 62.36(11) . .
C19A Ru1A C21A 62.84(12) . .
C20A Ru1A C21A 37.16(11) . .
C23A Ru1A C21A 61.76(12) . .
C19A Ru1A P1A 166.71(8) . .
C20A Ru1A P1A 137.72(9) . .
C23A Ru1A P1A 130.96(8) . .
C21A Ru1A P1A 106.94(8) . .
C19A Ru1A C22A 62.42(11) . .
C20A Ru1A C22A 61.72(11) . .
C23A Ru1A C22A 36.65(11) . .
C21A Ru1A C22A 36.73(11) . .
P1A Ru1A C22A 104.29(8) . .
C19A Ru1A Y1A 108.27(8) . .
C20A Ru1A Y1A 119.07(8) . .
C23A Ru1A Y1A 128.91(8) . .
C21A Ru1A Y1A 151.97(8) . .
P1A Ru1A Y1A 84.71(2) . .
C22A Ru1A Y1A 165.11(8) . .
C2B C1B P1B 116.9(2) . .
N1B C2B C1B 122.9(3) . .
N1B C2B C3B 122.7(3) . .
C1B C2B C3B 114.3(2) . .
C5B C3B C6B 109.5(3) . .
C5B C3B C4B 109.3(3) . .
C6B C3B C4B 108.2(3) . .
C5B C3B C2B 107.8(3) . .
C6B C3B C2B 112.0(3) . .
C4B C3B C2B 109.9(3) . .
C8B C7B C12B 118.3(3) . .
C8B C7B P1B 123.0(2) . .
C12B C7B P1B 118.0(3) . .
C7B C8B C9B 121.4(3) . .
C10B C9B C8B 119.8(4) . .
C11B C10B C9B 119.9(3) . .
C10B C11B C12B 120.6(4) . .
C11B C12B C7B 119.8(3) . .
C18B C13B C14B 117.7(2) . .
C18B C13B P1B 121.5(2) . .
C14B C13B P1B 120.7(2) . .
C15B C14B C13B 120.8(3) . .
C16B C15B C14B 120.1(3) . .
C17B C16B C15B 120.0(3) . .
C16B C17B C18B 119.7(3) . .
C17B C18B C13B 121.6(3) . .
C20B C19B C23B 107.2(3) . .
C20B C19B C24B 126.4(3) . .
C23B C19B C24B 125.8(3) . .
C20B C19B Ru1B 71.35(18) . .
C23B C19B Ru1B 72.51(18) . .
C24B C19B Ru1B 127.7(2) . .
C21B C20B C19B 108.5(3) . .
C21B C20B C25B 125.5(3) . .
C19B C20B C25B 125.7(3) . .
C21B C20B Ru1B 73.13(17) . .
C19B C20B Ru1B 70.67(17) . .
C25B C20B Ru1B 127.1(2) . .
C20B C21B C22B 107.4(3) . .
C20B C21B C26B 124.6(3) . .
C22B C21B C26B 127.0(3) . .
C20B C21B Ru1B 69.83(16) . .
C22B C21B Ru1B 72.23(16) . .
C26B C21B Ru1B 132.0(2) . .
C23B C22B C21B 108.8(3) . .
C23B C22B C27B 125.2(3) . .
C21B C22B C27B 125.4(3) . .
C23B C22B Ru1B 70.50(17) . .
C21B C22B Ru1B 70.81(17) . .
C27B C22B Ru1B 131.9(2) . .
C22B C23B C19B 108.0(3) . .
C22B C23B C28B 125.6(3) . .
C19B C23B C28B 125.5(3) . .
C22B C23B Ru1B 73.12(18) . .
C19B C23B Ru1B 69.72(18) . .
C28B C23B Ru1B 131.1(2) . .
N2B C29B C34B 120.9(2) . .
N2B C29B C30B 122.5(3) . .
C34B C29B C30B 116.5(3) . .
C31B C30B C29B 121.3(3) . .
C32B C31B C30B 122.6(3) . .
C31B C32B C33B 116.7(3) . .
C31B C32B C35B 122.3(3) . .
C33B C32B C35B 121.1(3) . .
C32B C33B C34B 122.8(3) . .
C33B C34B C29B 120.0(3) . .
C33B C34B P2B 123.3(2) . .
C29B C34B P2B 116.7(2) . .
C41B C36B N2B 121.5(3) . .
C41B C36B C37B 117.5(3) . .
N2B C36B C37B 120.9(3) . .
C38B C37B C36B 119.2(3) . .
C38B C37B P3B 124.3(2) . .
C36B C37B P3B 116.4(2) . .
C39B C38B C37B 122.8(3) . .
C38B C39B C40B 116.9(3) . .
C38B C39B C42B 121.8(3) . .
C40B C39B C42B 121.3(3) . .
C41B C40B C39B 121.6(3) . .
C40B C41B C36B 122.1(3) . .
C44B C45B C43B 108.3(12) . .
C44B C45B P2B 116.0(9) . .
C43B C45B P2B 107.2(9) . .
C43C C45C C44C 112.8(13) . .
C43C C45C P2B 108.2(10) . .
C44C C45C P2B 116.2(8) . .
C47B C48B C46B 109.8(11) . .
C47B C48B P2B 112.6(8) . .
C46B C48B P2B 105.1(8) . .
C46C C48C C47C 111.1(12) . .
C46C C48C P2B 111.2(10) . .
C47C C48C P2B 109.6(7) . .
C50B C51B C49B 111.0(2) . .
C50B C51B P3B 109.94(19) . .
C49B C51B P3B 110.3(2) . .
C52B C54B C53B 111.8(3) . .
C52B C54B P3B 113.6(2) . .
C53B C54B P3B 112.3(2) . .
C2B N1B Y1B 137.3(2) . .
C29B N2B C36B 116.5(2) . .
C29B N2B Y1B 131.51(19) . .
C36B N2B Y1B 111.80(17) . .
C7B P1B C13B 96.81(13) . .
C7B P1B C1B 102.58(15) . .
C13B P1B C1B 96.59(13) . .
C7B P1B Ru1B 118.17(10) . .
C13B P1B Ru1B 115.11(10) . .
C1B P1B Ru1B 122.70(10) . .
C45B P2B C48B 90.9(9) . .
C45B P2B C34B 109.3(5) . .
C48B P2B C34B 106.9(4) . .
C45B P2B C48C 106.1(9) . .
C34B P2B C48C 100.3(4) . .
C48B P2B C45C 105.2(9) . .
C34B P2B C45C 101.1(4) . .
C48C P2B C45C 120.3(8) . .
C45B P2B Y1B 122.8(4) . .
C48B P2B Y1B 125.5(5) . .
C34B P2B Y1B 100.56(10) . .
C48C P2B Y1B 115.1(4) . .
C45C P2B Y1B 114.5(4) . .
C37B P3B C54B 106.74(13) . .
C37B P3B C51B 104.42(14) . .
C54B P3B C51B 102.71(13) . .
C37B P3B Y1B 89.58(9) . .
C54B P3B Y1B 121.41(11) . .
C51B P3B Y1B 127.53(9) . .
N1B Y1B N2B 131.36(9) . .
N1B Y1B P3B 100.61(7) . .
N2B Y1B P3B 67.75(6) . .
N1B Y1B P2B 89.06(7) . .
N2B Y1B P2B 67.34(6) . .
P3B Y1B P2B 127.21(2) . .
N1B Y1B Ru1B 98.06(6) . .
N2B Y1B Ru1B 130.31(6) . .
P3B Y1B Ru1B 113.558(19) . .
P2B Y1B Ru1B 116.185(19) . .
C19B Ru1B C20B 37.98(11) . .
C19B Ru1B C23B 37.78(11) . .
C20B Ru1B C23B 62.66(11) . .
C19B Ru1B C21B 62.64(12) . .
C20B Ru1B C21B 37.04(11) . .
C23B Ru1B C21B 61.95(12) . .
C19B Ru1B C22B 61.95(11) . .
C20B Ru1B C22B 61.70(11) . .
C23B Ru1B C22B 36.38(11) . .
C21B Ru1B C22B 36.96(11) . .
C19B Ru1B P1B 166.34(8) . .
C20B Ru1B P1B 136.94(8) . .
C23B Ru1B P1B 131.07(8) . .
C21B Ru1B P1B 106.45(9) . .
C22B Ru1B P1B 104.42(8) . .
C19B Ru1B Y1B 108.75(8) . .
C20B Ru1B Y1B 119.11(8) . .
C23B Ru1B Y1B 129.21(8) . .
C21B Ru1B Y1B 151.76(8) . .
C22B Ru1B Y1B 165.16(8) . .
P1B Ru1B Y1B 84.73(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.524(4) .
C1A P1A 1.850(3) .
C2A N1A 1.257(4) .
C2A C3A 1.542(5) .
C3A C5AB 1.490(11) .
C3A C6AA 1.518(10) .
C3A C4AA 1.534(9) .
C3A C4AB 1.543(11) .
C3A C6AB 1.569(11) .
C3A C5AA 1.589(9) .
C7A C12A 1.388(4) .
C7A C8A 1.388(4) .
C7A P1A 1.851(3) .
C8A C9A 1.387(4) .
C9A C10A 1.374(5) .
C10A C11A 1.375(5) .
C11A C12A 1.381(4) .
C13A C14A 1.385(5) .
C13A C18A 1.391(4) .
C13A P1A 1.847(3) .
C14A C15A 1.383(5) .
C15A C16A 1.366(6) .
C16A C17A 1.375(6) .
C17A C18A 1.403(5) .
C19A C20A 1.436(5) .
C19A C23A 1.440(4) .
C19A C24A 1.503(4) .
C19A Ru1A 2.205(3) .
C20A C21A 1.424(4) .
C20A C25A 1.503(4) .
C20A Ru1A 2.217(3) .
C21A C22A 1.427(4) .
C21A C26A 1.512(5) .
C21A Ru1A 2.252(3) .
C22A C23A 1.420(4) .
C22A C27A 1.498(4) .
C22A Ru1A 2.278(3) .
C23A C28A 1.502(4) .
C23A Ru1A 2.238(3) .
C29A N2A 1.399(3) .
C29A C30A 1.410(4) .
C29A C34A 1.412(4) .
C30A C31A 1.377(4) .
C31A C32A 1.390(4) .
C32A C33A 1.386(4) .
C32A C35A 1.508(4) .
C33A C34A 1.407(4) .
C34A P2A 1.819(3) .
C36A C41A 1.391(4) .
C36A C37A 1.404(4) .
C36A N2A 1.416(4) .
C37A C38A 1.405(4) .
C37A P3A 1.820(3) .
C38A C39A 1.377(5) .
C39A C40A 1.386(4) .
C39A C42A 1.518(4) .
C40A C41A 1.385(4) .
C43A C45A 1.517(5) .
C44A C45A 1.535(4) .
C45A P2A 1.843(4) .
C46A C48A 1.524(6) .
C47A C48A 1.538(5) .
C48A P2A 1.851(3) .
C49A C51A 1.523(5) .
C50A C51A 1.530(5) .
C51A P3A 1.849(3) .
C52A C54A 1.530(5) .
C53A C54A 1.503(5) .
C54A P3A 1.863(3) .
N1A Y1A 2.152(3) .
N2A Y1A 2.349(2) .
P1A Ru1A 2.2768(8) .
P2A Y1A 2.9534(8) .
P3A Y1A 2.9252(9) .
Y1A Ru1A 2.9671(4) .
C1B C2B 1.528(4) .
C1B P1B 1.858(3) .
C2B N1B 1.254(4) .
C2B C3B 1.552(4) .
C3B C5B 1.517(5) .
C3B C6B 1.521(5) .
C3B C4B 1.524(4) .
C7B C8B 1.371(4) .
C7B C12B 1.404(4) .
C7B P1B 1.851(3) .
C8B C9B 1.387(5) .
C9B C10B 1.374(5) .
C10B C11B 1.367(6) .
C11B C12B 1.390(5) .
C13B C18B 1.387(4) .
C13B C14B 1.396(4) .
C13B P1B 1.854(3) .
C14B C15B 1.385(4) .
C15B C16B 1.380(5) .
C16B C17B 1.376(4) .
C17B C18B 1.385(4) .
C19B C20B 1.438(4) .
C19B C23B 1.440(4) .
C19B C24B 1.509(4) .
C19B Ru1B 2.204(3) .
C20B C21B 1.420(4) .
C20B C25B 1.504(4) .
C20B Ru1B 2.214(3) .
C21B C22B 1.437(4) .
C21B C26B 1.507(4) .
C21B Ru1B 2.257(3) .
C22B C23B 1.410(4) .
C22B C27B 1.515(4) .
C22B Ru1B 2.276(3) .
C23B C28B 1.499(4) .
C23B Ru1B 2.242(3) .
C29B N2B 1.400(4) .
C29B C34B 1.405(4) .
C29B C30B 1.419(4) .
C30B C31B 1.377(4) .
C31B C32B 1.372(5) .
C32B C33B 1.389(4) .
C32B C35B 1.518(4) .
C33B C34B 1.398(4) .
C34B P2B 1.827(3) .
C36B C41B 1.402(4) .
C36B N2B 1.408(4) .
C36B C37B 1.416(4) .
C37B C38B 1.400(4) .
C37B P3B 1.829(3) .
C38B C39B 1.394(4) .
C39B C40B 1.399(4) .
C39B C42B 1.502(5) .
C40B C41B 1.371(5) .
C43B C45B 1.61(3) .
C44B C45B 1.492(17) .
C45B P2B 1.77(2) .
C43C C45C 1.45(3) .
C44C C45C 1.57(2) .
C45C P2B 1.956(18) .
C46B C48B 1.59(2) .
C47B C48B 1.455(18) .
C48B P2B 1.779(17) .
C46C C48C 1.48(3) .
C47C C48C 1.62(2) .
C48C P2B 1.913(18) .
C49B C51B 1.530(4) .
C50B C51B 1.523(4) .
C51B P3B 1.856(3) .
C52B C54B 1.521(4) .
C53B C54B 1.522(4) .
C54B P3B 1.849(3) .
N1B Y1B 2.144(3) .
N2B Y1B 2.349(2) .
P1B Ru1B 2.2765(8) .
P2B Y1B 2.9472(9) .
P3B Y1B 2.9323(8) .
Y1B Ru1B 2.9871(4) .
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
_platon_squeeze_void_content
1 0.000 -0.009 0.442 1607 339 ' '
