#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:52:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178671 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/82/4078214.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_4078214
loop_
_publ_author_name
'Mishra, Anurag'
'Jung, Hyunji'
'Park, Jeong Woo'
'Kim, Hong Kyeung'
'Kim, Hyunuk'
'Stang, Peter J.'
'Chi, Ki-Whan'
_publ_section_title
;
 Anticancer Activity of Self-Assembled Molecular Rectangles via
 Arene-Ruthenium Acceptors and a New Unsymmetrical Amide Ligand.
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3519
_journal_page_last               3526
_journal_paper_doi               10.1021/om2012826
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C83 H82 F3 N6 O13 Ru4 S'
_chemical_formula_weight         1864.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.156(7)
_cell_length_b                   10.371(2)
_cell_length_c                   27.318(6)
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.17
_cell_volume                     9582(3)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0946
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.2883
_reflns_number_gt                4036
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012826_si_002.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9581(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.75048(5) 0.67439(13) 0.67203(6) 0.1258(8) Uani 1 1 d .
Ru2 Ru 0.89417(5) 0.64585(14) 0.78873(6) 0.1312(8) Uani 1 1 d .
Ru3 Ru 0.75348(5) 1.16526(13) 0.80935(6) 0.1269(8) Uani 1 1 d .
Ru4 Ru 0.60906(5) 1.20399(15) 0.69500(6) 0.1361(8) Uani 1 1 d .
O1X O 0.7885(4) 0.7827(10) 0.7254(4) 0.136(4) Uani 1 1 d D
O2X O 0.7926(4) 0.5325(11) 0.7033(5) 0.135(4) Uani 1 1 d D
O3X O 0.8507(4) 0.5247(10) 0.7470(4) 0.130(4) Uani 1 1 d D
O4X O 0.8484(4) 0.7761(10) 0.7687(5) 0.134(4) Uani 1 1 d D
C1X C 0.8202(7) 0.584(2) 0.7315(7) 0.133(7) Uani 1 1 d DU
C2X C 0.8191(7) 0.721(2) 0.7426(8) 0.144(8) Uani 1 1 d DU
O1Y O 0.6555(4) 1.0661(12) 0.7141(5) 0.134(4) Uani 1 1 d D
O2Y O 0.6532(4) 1.3181(10) 0.7337(5) 0.136(4) Uani 1 1 d D
O3Y O 0.7137(4) 1.3031(10) 0.7751(5) 0.135(4) Uani 1 1 d D
O4Y O 0.7145(5) 1.0523(13) 0.7595(5) 0.148(5) Uani 1 1 d D
C1Y C 0.6836(7) 1.256(2) 0.7498(8) 0.150(8) Uani 1 1 d DU
C2Y C 0.6838(7) 1.117(2) 0.7413(8) 0.140(8) Uani 1 1 d D
O1 O 0.9988(8) 0.6826(18) 0.5879(10) 0.299(13) Uani 1 1 d D
N1 N 1.2049(5) 1.284(2) 0.3730(6) 0.138(5) Uani 1 1 d D
N2 N 0.9930(6) 0.894(2) 0.5953(7) 0.169(6) Uani 1 1 d D
H2A H 0.9793 0.9556 0.6072 0.203 Uiso 1 1 calc R
N3 N 0.9108(4) 0.692(2) 0.7195(5) 0.126(5) Uani 1 1 d D
C1 C 1.1980(8) 1.161(3) 0.3803(9) 0.176(9) Uani 1 1 d D
H1C H 1.2135 1.0982 0.3662 0.211 Uiso 1 1 calc R
C2 C 1.1824(8) 1.3698(18) 0.3937(9) 0.139(6) Uani 1 1 d D
H2B H 1.1871 1.4592 0.3895 0.167 Uiso 1 1 calc R
C3 C 1.1697(7) 1.119(2) 0.4071(10) 0.158(7) Uani 1 1 d D
H3A H 1.1640 1.0300 0.4102 0.190 Uiso 1 1 calc R
C4 C 1.1537(7) 1.335(2) 0.4197(7) 0.133(6) Uani 1 1 d D
H4A H 1.1366 1.3972 0.4308 0.159 Uiso 1 1 calc R
C5 C 1.1497(6) 1.212(3) 0.4296(7) 0.127(6) Uani 1 1 d D
C6 C 1.1177(8) 1.175(3) 0.4580(10) 0.208(10) Uani 1 1 d DU
C7 C 1.0995(8) 1.092(3) 0.4790(10) 0.221(10) Uani 1 1 d DU
C8 C 1.0731(9) 1.041(3) 0.5081(12) 0.210(11) Uani 1 1 d DU
C9 C 1.0739(8) 0.923(3) 0.5193(10) 0.214(12) Uani 1 1 d D
H9A H 1.0936 0.8692 0.5086 0.256 Uiso 1 1 calc R
C10 C 1.0470(8) 1.124(2) 0.5279(9) 0.189(11) Uani 1 1 d D
H10A H 1.0473 1.2148 0.5229 0.227 Uiso 1 1 calc R
C11 C 1.0460(9) 0.868(3) 0.5477(9) 0.185(9) Uani 1 1 d D
H11A H 1.0461 0.7775 0.5535 0.223 Uiso 1 1 calc R
C12 C 1.0199(8) 1.063(3) 0.5563(8) 0.191(10) Uani 1 1 d D
H12A H 1.0008 1.1165 0.5687 0.229 Uiso 1 1 calc R
C13 C 1.0194(8) 0.944(3) 0.5662(10) 0.167(9) Uani 1 1 d D
C14 C 0.9833(7) 0.782(3) 0.6096(9) 0.162(8) Uani 1 1 d DU
C15 C 0.9545(6) 0.747(2) 0.6438(7) 0.122(6) Uani 1 1 d D
C16 C 0.9496(6) 0.629(2) 0.6555(7) 0.129(6) Uani 1 1 d D
H16A H 0.9617 0.5616 0.6395 0.155 Uiso 1 1 calc R
C17 C 0.9361(7) 0.847(2) 0.6670(9) 0.166(8) Uani 1 1 d D
H17A H 0.9379 0.9343 0.6570 0.200 Uiso 1 1 calc R
C18 C 0.9266(6) 0.6011(18) 0.6915(9) 0.137(6) Uani 1 1 d D
H18A H 0.9212 0.5130 0.6974 0.165 Uiso 1 1 calc R
C19 C 0.9151(6) 0.812(2) 0.7055(8) 0.150(8) Uani 1 1 d D
H19A H 0.9034 0.8788 0.7225 0.180 Uiso 1 1 calc R
O101 O 0.5053(9) 1.203(2) 0.8899(10) 0.315(13) Uani 1 1 d D
N101 N 0.2907(5) 0.8540(17) 1.1441(6) 0.140(5) Uani 1 1 d D
N102 N 0.5132(6) 0.9977(18) 0.9007(7) 0.188(7) Uani 1 1 d D
H10D H 0.5264 0.9292 0.8933 0.225 Uiso 1 1 calc R
N103 N 0.5930(5) 1.1560(17) 0.7627(6) 0.140(5) Uani 1 1 d D
C101 C 0.3052(6) 0.968(2) 1.1336(7) 0.159(6) Uani 1 1 d DU
H10E H 0.2956 1.0437 1.1472 0.191 Uiso 1 1 calc R
C102 C 0.3064(6) 0.749(2) 1.1253(8) 0.159(6) Uani 1 1 d DU
H10F H 0.2973 0.6675 1.1346 0.191 Uiso 1 1 calc R
C103 C 0.3343(6) 0.9771(18) 1.1028(7) 0.159(5) Uani 1 1 d DU
H10G H 0.3442 1.0578 1.0937 0.191 Uiso 1 1 calc R
C104 C 0.3337(6) 0.7497(19) 1.0945(8) 0.164(5) Uani 1 1 d DU
H10H H 0.3419 0.6730 1.0799 0.197 Uiso 1 1 calc R
C105 C 0.3479(7) 0.861(2) 1.0862(8) 0.175(5) Uani 1 1 d DU
C106 C 0.3762(7) 0.864(2) 1.0501(9) 0.199(6) Uani 1 1 d DU
C107 C 0.4032(7) 0.893(2) 1.0270(8) 0.199(6) Uani 1 1 d DU
C108 C 0.4298(7) 0.916(3) 0.9946(9) 0.188(6) Uani 1 1 d DU
C109 C 0.4327(7) 1.028(2) 0.9784(8) 0.192(6) Uani 1 1 d DU
H10I H 0.4155 1.0931 0.9870 0.231 Uiso 1 1 calc R
C110 C 0.4547(7) 0.818(2) 0.9810(8) 0.192(6) Uani 1 1 d DU
H11B H 0.4535 0.7322 0.9933 0.230 Uiso 1 1 calc R
C111 C 0.4617(7) 1.058(2) 0.9471(8) 0.189(6) Uani 1 1 d DU
H11C H 0.4642 1.1451 0.9368 0.226 Uiso 1 1 calc R
C112 C 0.4820(7) 0.853(2) 0.9475(8) 0.191(6) Uani 1 1 d DU
H11D H 0.4981 0.7871 0.9365 0.229 Uiso 1 1 calc R
C113 C 0.4854(8) 0.967(3) 0.9319(9) 0.184(7) Uani 1 1 d DU
C114 C 0.5243(7) 1.098(3) 0.8804(9) 0.179(7) Uani 1 1 d DU
C115 C 0.5524(6) 1.118(2) 0.8436(8) 0.163(5) Uani 1 1 d DU
C116 C 0.5636(6) 1.2319(19) 0.8331(8) 0.163(5) Uani 1 1 d DU
H11E H 0.5570 1.3038 0.8519 0.196 Uiso 1 1 calc R
C117 C 0.5614(6) 1.0133(19) 0.8151(7) 0.162(5) Uani 1 1 d DU
H11F H 0.5527 0.9285 0.8210 0.195 Uiso 1 1 calc R
C118 C 0.5849(7) 1.249(2) 0.7948(8) 0.170(7) Uani 1 1 d DU
H11G H 0.5949 1.3333 0.7903 0.205 Uiso 1 1 calc R
C119 C 0.5841(6) 1.040(2) 0.7772(7) 0.168(6) Uani 1 1 d DU
H11H H 0.5938 0.9681 0.7608 0.201 Uiso 1 1 calc R
C1C C 0.8091(7) 1.1680(19) 0.7180(7) 0.191(7) Uani 1 1 d DU
H1CA H 0.8370 1.1659 0.7129 0.286 Uiso 1 1 calc R
H1CB H 0.7969 1.2481 0.7043 0.286 Uiso 1 1 calc R
H1CC H 0.7952 1.0941 0.7013 0.286 Uiso 1 1 calc R
C2C C 0.8065(6) 1.1619(16) 0.7724(6) 0.148(5) Uani 1 1 d DU
C3C C 0.8027(5) 1.2816(15) 0.7961(6) 0.142(5) Uani 1 1 d DU
H3CA H 0.7985 1.3628 0.7764 0.170 Uiso 1 1 calc R
C4C C 0.8037(5) 1.0478(14) 0.7987(6) 0.137(4) Uani 1 1 d DU
H4CA H 0.8000 0.9631 0.7811 0.164 Uiso 1 1 calc R
C5C C 0.8005(6) 1.2821(16) 0.8483(7) 0.158(5) Uani 1 1 d DU
H5CA H 0.7934 1.3643 0.8640 0.189 Uiso 1 1 calc R
C6C C 0.8017(5) 1.0568(16) 0.8513(6) 0.148(5) Uani 1 1 d DU
H6CA H 0.7950 0.9772 0.8690 0.177 Uiso 1 1 calc R
C7C C 0.7998(6) 1.1712(18) 0.8742(6) 0.158(5) Uani 1 1 d DU
C8C C 0.8001(7) 1.186(2) 0.9319(7) 0.193(6) Uani 1 1 d DU
H8CA H 0.7813 1.2588 0.9350 0.232 Uiso 1 1 calc R
C9C C 0.8371(8) 1.233(3) 0.9556(9) 0.254(11) Uani 1 1 d DU
H9CA H 0.8366 1.2390 0.9913 0.382 Uiso 1 1 calc R
H9CB H 0.8421 1.3192 0.9427 0.382 Uiso 1 1 calc R
H9CC H 0.8582 1.1744 0.9492 0.382 Uiso 1 1 calc R
C10C C 0.7834(8) 1.083(2) 0.9517(8) 0.236(10) Uani 1 1 d DU
H10J H 0.7838 1.0964 0.9873 0.354 Uiso 1 1 calc R
H10K H 0.7984 1.0049 0.9462 0.354 Uiso 1 1 calc R
H10L H 0.7560 1.0731 0.9359 0.354 Uiso 1 1 calc R
C1D C 0.5885(7) 1.5135(16) 0.6730(9) 0.219(8) Uani 1 1 d DU
H1DA H 0.5730 1.5712 0.6493 0.329 Uiso 1 1 calc R
H1DB H 0.6167 1.5349 0.6750 0.329 Uiso 1 1 calc R
H1DC H 0.5802 1.5239 0.7056 0.329 Uiso 1 1 calc R
C2D C 0.5820(5) 1.3756(16) 0.6560(7) 0.156(5) Uani 1 1 d DU
C3D C 0.6081(6) 1.3157(18) 0.6281(7) 0.168(5) Uani 1 1 d DU
H3DA H 0.6325 1.3623 0.6218 0.202 Uiso 1 1 calc R
C4D C 0.5516(5) 1.3061(17) 0.6701(7) 0.166(5) Uani 1 1 d DU
H4DA H 0.5361 1.3425 0.6954 0.199 Uiso 1 1 calc R
C5D C 0.6041(6) 1.1803(18) 0.6168(7) 0.166(5) Uani 1 1 d DU
H5DA H 0.6257 1.1350 0.6023 0.199 Uiso 1 1 calc R
C6D C 0.5482(6) 1.1709(18) 0.6580(8) 0.171(5) Uani 1 1 d DU
H6DA H 0.5302 1.1166 0.6753 0.205 Uiso 1 1 calc R
C7D C 0.5750(6) 1.1103(18) 0.6331(8) 0.183(5) Uani 1 1 d DU
C8D C 0.5673(7) 0.9659(19) 0.6190(9) 0.235(7) Uani 1 1 d DU
H8D H 0.5513 0.9343 0.6445 0.282 Uiso 1 1 calc R
C9D C 0.6010(7) 0.889(2) 0.6264(11) 0.257(11) Uani 1 1 d DU
H9DA H 0.5941 0.8007 0.6151 0.386 Uiso 1 1 calc R
H9DB H 0.6116 0.8872 0.6616 0.386 Uiso 1 1 calc R
H9DC H 0.6210 0.9235 0.6075 0.386 Uiso 1 1 calc R
C10D C 0.5402(8) 0.963(2) 0.5745(9) 0.263(10) Uani 1 1 d DU
H10M H 0.5347 0.8735 0.5644 0.394 Uiso 1 1 calc R
H10N H 0.5516 1.0088 0.5484 0.394 Uiso 1 1 calc R
H10O H 0.5155 1.0054 0.5799 0.394 Uiso 1 1 calc R
C1B C 0.6932(8) 0.678(2) 0.7614(7) 0.225(9) Uani 1 1 d DU
H1BA H 0.6652 0.6762 0.7657 0.338 Uiso 1 1 calc R
H1BB H 0.7054 0.7574 0.7756 0.338 Uiso 1 1 calc R
H1BC H 0.7067 0.6033 0.7783 0.338 Uiso 1 1 calc R
C2B C 0.6968(6) 0.6718(16) 0.7068(6) 0.147(5) Uani 1 1 d DU
C3B C 0.7014(5) 0.5559(15) 0.6813(7) 0.154(5) Uani 1 1 d DU
H3BA H 0.7053 0.4724 0.6996 0.185 Uiso 1 1 calc R
C4B C 0.6992(5) 0.7900(15) 0.6822(6) 0.142(5) Uani 1 1 d DU
H4BA H 0.7026 0.8722 0.7014 0.170 Uiso 1 1 calc R
C5B C 0.7049(6) 0.5627(16) 0.6293(7) 0.153(5) Uani 1 1 d DU
H5BA H 0.7128 0.4828 0.6126 0.184 Uiso 1 1 calc R
C6B C 0.7029(6) 0.7895(15) 0.6303(6) 0.143(5) Uani 1 1 d DU
H6BA H 0.7099 0.8717 0.6146 0.172 Uiso 1 1 calc R
C7B C 0.7058(6) 0.6761(17) 0.6053(6) 0.152(5) Uani 1 1 d DU
C8B C 0.7102(7) 0.692(2) 0.5490(7) 0.193(6) Uani 1 1 d DU
H8BA H 0.7305 0.7608 0.5465 0.232 Uiso 1 1 calc R
C9B C 0.7236(7) 0.580(2) 0.5293(8) 0.237(10) Uani 1 1 d DU
H9BA H 0.7236 0.5907 0.4937 0.355 Uiso 1 1 calc R
H9BB H 0.7062 0.5082 0.5352 0.355 Uiso 1 1 calc R
H9BC H 0.7506 0.5615 0.5452 0.355 Uiso 1 1 calc R
C10B C 0.6736(7) 0.739(2) 0.5247(8) 0.224(8) Uani 1 1 d DU
H10P H 0.6748 0.7466 0.4892 0.336 Uiso 1 1 calc R
H10Q H 0.6681 0.8236 0.5381 0.336 Uiso 1 1 calc R
H10R H 0.6525 0.6786 0.5301 0.336 Uiso 1 1 calc R
C1A C 0.9117(5) 0.3442(14) 0.8193(7) 0.157(6) Uani 1 1 d DU
H1AA H 0.9262 0.2900 0.8451 0.235 Uiso 1 1 calc R
H1AB H 0.9212 0.3267 0.7876 0.235 Uiso 1 1 calc R
H1AC H 0.8834 0.3249 0.8164 0.235 Uiso 1 1 calc R
C2A C 0.9186(5) 0.4846(14) 0.8327(7) 0.141(5) Uani 1 1 d DU
C3A C 0.9499(5) 0.5505(16) 0.8157(7) 0.157(5) Uani 1 1 d DU
H3AA H 0.9651 0.5073 0.7916 0.189 Uiso 1 1 calc R
C4A C 0.8923(5) 0.5489(16) 0.8590(6) 0.150(5) Uani 1 1 d DU
H4AA H 0.8674 0.5050 0.8654 0.180 Uiso 1 1 calc R
C5A C 0.9527(5) 0.6878(17) 0.8220(7) 0.158(5) Uani 1 1 d DU
H5AA H 0.9705 0.7378 0.8029 0.189 Uiso 1 1 calc R
C6A C 0.8962(6) 0.6889(16) 0.8655(7) 0.156(5) Uani 1 1 d DU
H6AA H 0.8745 0.7400 0.8773 0.187 Uiso 1 1 calc R
C7A C 0.9273(6) 0.7516(17) 0.8467(8) 0.177(5) Uani 1 1 d DU
C8A C 0.9324(7) 0.9005(18) 0.8541(10) 0.218(6) Uani 1 1 d DU
H8AA H 0.9527 0.9077 0.8841 0.261 Uiso 1 1 calc R
C9A C 0.9495(8) 0.970(2) 0.8179(9) 0.250(8) Uani 1 1 d DU
H9AA H 0.9459 1.0628 0.8227 0.374 Uiso 1 1 calc R
H9AB H 0.9366 0.9454 0.7849 0.374 Uiso 1 1 calc R
H9AC H 0.9778 0.9506 0.8209 0.374 Uiso 1 1 calc R
C10A C 0.8991(8) 0.951(2) 0.8693(11) 0.270(9) Uani 1 1 d DU
H10S H 0.9023 1.0442 0.8739 0.404 Uiso 1 1 calc R
H10T H 0.8949 0.9109 0.9007 0.404 Uiso 1 1 calc R
H10U H 0.8762 0.9335 0.8443 0.404 Uiso 1 1 calc R
S3S S 1.0675(2) 0.7072(7) 0.8315(3) 0.198(3) Uani 1 1 d DU
F7S F 1.0871(5) 0.8550(13) 0.9061(5) 0.250(7) Uani 1 1 d DU
F8S F 1.1255(4) 0.6980(15) 0.9029(6) 0.266(7) Uani 1 1 d DU
F9S F 1.1282(4) 0.8529(13) 0.8552(6) 0.253(7) Uani 1 1 d DU
O7S O 1.0442(4) 0.6288(13) 0.8638(6) 0.211(6) Uani 1 1 d DU
O8S O 1.0927(4) 0.6282(12) 0.8017(5) 0.197(6) Uani 1 1 d DU
O9S O 1.0448(4) 0.8129(13) 0.8038(5) 0.193(6) Uani 1 1 d DU
C3S C 1.1015(4) 0.7811(14) 0.8736(5) 0.220(11) Uani 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0021 0.0035 '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 -0.0031 0.0071 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0043 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0057 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1721 0.2445 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.8020 1.5500 '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
C3B Ru1 C5B 39.5(5) . .
C3B Ru1 O1X 129.7(6) . .
C5B Ru1 O1X 168.9(6) . .
C3B Ru1 N1 145.8(8) . 3_776
C5B Ru1 N1 108.5(7) . 3_776
O1X Ru1 N1 82.6(6) . 3_776
C3B Ru1 C4B 68.8(6) . .
C5B Ru1 C4B 80.3(6) . .
O1X Ru1 C4B 92.7(6) . .
N1 Ru1 C4B 128.1(8) 3_776 .
C3B Ru1 O2X 93.0(6) . .
C5B Ru1 O2X 103.9(6) . .
O1X Ru1 O2X 77.3(5) . .
N1 Ru1 O2X 82.8(7) 3_776 .
C4B Ru1 O2X 146.5(5) . .
C3B Ru1 C6B 80.6(6) . .
C5B Ru1 C6B 65.5(6) . .
O1X Ru1 C6B 113.8(6) . .
N1 Ru1 C6B 97.4(7) 3_776 .
C4B Ru1 C6B 38.4(4) . .
O2X Ru1 C6B 168.9(6) . .
C3B Ru1 C2B 38.2(5) . .
C5B Ru1 C2B 69.0(6) . .
O1X Ru1 C2B 100.2(6) . .
N1 Ru1 C2B 165.2(8) 3_776 .
C4B Ru1 C2B 37.7(5) . .
O2X Ru1 C2B 112.1(6) . .
C6B Ru1 C2B 68.1(6) . .
C3B Ru1 C7B 68.7(6) . .
C5B Ru1 C7B 36.1(5) . .
O1X Ru1 C7B 147.7(6) . .
N1 Ru1 C7B 89.4(6) 3_776 .
C4B Ru1 C7B 67.9(6) . .
O2X Ru1 C7B 132.9(6) . .
C6B Ru1 C7B 36.2(5) . .
C2B Ru1 C7B 80.4(6) . .
O4X Ru2 N3 84.4(6) . .
O4X Ru2 C7A 99.4(7) . .
N3 Ru2 C7A 111.7(7) . .
O4X Ru2 C5A 127.4(6) . .
N3 Ru2 C5A 88.9(7) . .
C7A Ru2 C5A 37.1(5) . .
O4X Ru2 C6A 92.4(6) . .
N3 Ru2 C6A 149.1(7) . .
C7A Ru2 C6A 38.5(5) . .
C5A Ru2 C6A 68.8(7) . .
O4X Ru2 C2A 150.1(6) . .
N3 Ru2 C2A 123.1(7) . .
C7A Ru2 C2A 82.0(7) . .
C5A Ru2 C2A 69.7(6) . .
C6A Ru2 C2A 70.0(6) . .
O4X Ru2 O3X 78.6(5) . .
N3 Ru2 O3X 84.9(6) . .
C7A Ru2 O3X 163.1(6) . .
C5A Ru2 O3X 152.5(6) . .
C6A Ru2 O3X 124.7(6) . .
C2A Ru2 O3X 91.5(6) . .
O4X Ru2 C4A 114.7(6) . .
N3 Ru2 C4A 160.7(7) . .
C7A Ru2 C4A 70.0(6) . .
C5A Ru2 C4A 81.9(7) . .
C6A Ru2 C4A 39.7(5) . .
C2A Ru2 C4A 37.6(4) . .
O3X Ru2 C4A 95.4(5) . .
O4X Ru2 C3A 166.4(6) . .
N3 Ru2 C3A 94.4(6) . .
C7A Ru2 C3A 68.4(7) . .
C5A Ru2 C3A 38.9(5) . .
C6A Ru2 C3A 81.7(7) . .
C2A Ru2 C3A 37.7(5) . .
O3X Ru2 C3A 114.8(6) . .
C4A Ru2 C3A 67.9(6) . .
N101 Ru3 O3Y 81.9(6) 3_677 .
N101 Ru3 C3C 143.0(7) 3_677 .
O3Y Ru3 C3C 90.9(6) . .
N101 Ru3 O4Y 84.1(6) 3_677 .
O3Y Ru3 O4Y 77.3(5) . .
C3C Ru3 O4Y 129.8(6) . .
N101 Ru3 C5C 107.5(7) 3_677 .
O3Y Ru3 C5C 103.1(6) . .
C3C Ru3 C5C 39.0(5) . .
O4Y Ru3 C5C 168.4(6) . .
N101 Ru3 C4C 132.6(7) 3_677 .
O3Y Ru3 C4C 143.3(5) . .
C3C Ru3 C4C 68.7(6) . .
O4Y Ru3 C4C 92.3(6) . .
C5C Ru3 C4C 80.4(6) . .
N101 Ru3 C6C 100.7(6) 3_677 .
O3Y Ru3 C6C 168.1(6) . .
C3C Ru3 C6C 80.0(6) . .
O4Y Ru3 C6C 114.3(6) . .
C5C Ru3 C6C 65.0(6) . .
C4C Ru3 C6C 39.1(4) . .
N101 Ru3 C2C 168.5(7) 3_677 .
O3Y Ru3 C2C 109.3(6) . .
C3C Ru3 C2C 38.1(5) . .
O4Y Ru3 C2C 100.3(6) . .
C5C Ru3 C2C 68.4(6) . .
C4C Ru3 C2C 37.4(4) . .
C6C Ru3 C2C 67.8(6) . .
N101 Ru3 C7C 90.7(7) 3_677 .
O3Y Ru3 C7C 133.3(6) . .
C3C Ru3 C7C 68.1(6) . .
O4Y Ru3 C7C 147.9(6) . .
C5C Ru3 C7C 36.0(5) . .
C4C Ru3 C7C 68.2(6) . .
C6C Ru3 C7C 35.8(5) . .
C2C Ru3 C7C 79.9(7) . .
N103 Ru4 O2Y 86.9(6) . .
N103 Ru4 C5D 151.3(7) . .
O2Y Ru4 C5D 121.5(7) . .
N103 Ru4 C7D 114.5(7) . .
O2Y Ru4 C7D 158.5(7) . .
C5D Ru4 C7D 36.9(5) . .
N103 Ru4 O1Y 84.4(6) . .
O2Y Ru4 O1Y 78.3(5) . .
C5D Ru4 O1Y 96.8(6) . .
C7D Ru4 O1Y 101.0(6) . .
N103 Ru4 C3D 156.0(7) . .
O2Y Ru4 C3D 92.8(6) . .
C5D Ru4 C3D 39.2(5) . .
C7D Ru4 C3D 68.5(7) . .
O1Y Ru4 C3D 119.1(6) . .
N103 Ru4 C6D 91.2(7) . .
O2Y Ru4 C6D 152.7(6) . .
C5D Ru4 C6D 65.6(7) . .
C7D Ru4 C6D 36.6(5) . .
O1Y Ru4 C6D 128.7(6) . .
C3D Ru4 C6D 78.1(7) . .
N103 Ru4 C2D 118.7(7) . .
O2Y Ru4 C2D 90.6(6) . .
C5D Ru4 C2D 69.0(6) . .
C7D Ru4 C2D 80.9(7) . .
O1Y Ru4 C2D 154.1(6) . .
C3D Ru4 C2D 37.3(5) . .
C6D Ru4 C2D 66.5(6) . .
N103 Ru4 C4D 93.1(7) . .
O2Y Ru4 C4D 115.1(6) . .
C5D Ru4 C4D 79.0(7) . .
C7D Ru4 C4D 67.8(6) . .
O1Y Ru4 C4D 166.2(6) . .
C3D Ru4 C4D 65.3(6) . .
C6D Ru4 C4D 37.7(5) . .
C2D Ru4 C4D 35.6(4) . .
C2X O1X Ru1 112.6(13) . .
C1X O2X Ru1 111.0(13) . .
C1X O3X Ru2 112.4(13) . .
C2X O4X Ru2 111.1(13) . .
O3X C1X O2X 122(2) . .
O3X C1X C2X 117(2) . .
O2X C1X C2X 120(2) . .
O4X C2X O1X 122(2) . .
O4X C2X C1X 121(2) . .
O1X C2X C1X 118(2) . .
C2Y O1Y Ru4 110.5(14) . .
C1Y O2Y Ru4 113.0(14) . .
C1Y O3Y Ru3 114.1(14) . .
C2Y O4Y Ru3 111.5(13) . .
O2Y C1Y O3Y 125(2) . .
O2Y C1Y C2Y 119(2) . .
O3Y C1Y C2Y 117(2) . .
O1Y C2Y O4Y 122(2) . .
O1Y C2Y C1Y 119(2) . .
O4Y C2Y C1Y 118(2) . .
C1 N1 C2 116.9(15) . .
C1 N1 Ru1 115.9(19) . 3_776
C2 N1 Ru1 127.1(18) . 3_776
C13 N2 C14 137(2) . .
C13 N2 H2A 111.6 . .
C14 N2 H2A 111.6 . .
C19 N3 C18 114.9(14) . .
C19 N3 Ru2 122.2(15) . .
C18 N3 Ru2 121.2(16) . .
N1 C1 C3 122.7(17) . .
N1 C1 H1C 118.7 . .
C3 C1 H1C 118.7 . .
N1 C2 C4 123.0(16) . .
N1 C2 H2B 118.5 . .
C4 C2 H2B 118.5 . .
C1 C3 C5 116.8(17) . .
C1 C3 H3A 121.6 . .
C5 C3 H3A 121.6 . .
C2 C4 C5 118.6(18) . .
C2 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
C4 C5 C3 121.2(17) . .
C4 C5 C6 118(2) . .
C3 C5 C6 120(2) . .
C7 C6 C5 151(3) . .
C6 C7 C8 159(3) . .
C9 C8 C7 121(3) . .
C9 C8 C10 120(3) . .
C7 C8 C10 119(3) . .
C8 C9 C11 122(3) . .
C8 C9 H9A 119.1 . .
C11 C9 H9A 119.1 . .
C12 C10 C8 115(2) . .
C12 C10 H10A 122.3 . .
C8 C10 H10A 122.3 . .
C13 C11 C9 120(2) . .
C13 C11 H11A 119.9 . .
C9 C11 H11A 119.9 . .
C13 C12 C10 125(2) . .
C13 C12 H12A 117.5 . .
C10 C12 H12A 117.5 . .
N2 C13 C12 121(3) . .
N2 C13 C11 122(3) . .
C12 C13 C11 117(2) . .
N2 C14 O1 115(2) . .
N2 C14 C15 129(2) . .
O1 C14 C15 115(2) . .
C16 C15 C17 120.5(17) . .
C16 C15 C14 120(2) . .
C17 C15 C14 119(2) . .
C15 C16 C18 119.1(17) . .
C15 C16 H16A 120.4 . .
C18 C16 H16A 120.4 . .
C19 C17 C15 117.2(16) . .
C19 C17 H17A 121.4 . .
C15 C17 H17A 121.4 . .
N3 C18 C16 124.2(16) . .
N3 C18 H18A 117.9 . .
C16 C18 H18A 117.9 . .
N3 C19 C17 123.5(16) . .
N3 C19 H19A 118.3 . .
C17 C19 H19A 118.3 . .
C101 N101 C102 117.1(15) . .
C101 N101 Ru3 122.2(14) . 3_677
C102 N101 Ru3 120.6(13) . 3_677
C114 N102 C113 137(2) . .
C114 N102 H10D 111.6 . .
C113 N102 H10D 111.6 . .
C119 N103 C118 112.5(16) . .
C119 N103 Ru4 126.2(14) . .
C118 N103 Ru4 120.7(13) . .
N101 C101 C103 120.8(17) . .
N101 C101 H10E 119.6 . .
C103 C101 H10E 119.6 . .
N101 C102 C104 125.9(18) . .
N101 C102 H10F 117.1 . .
C104 C102 H10F 117.1 . .
C101 C103 C105 115.7(17) . .
C101 C103 H10G 122.1 . .
C105 C103 H10G 122.1 . .
C105 C104 C102 115.3(19) . .
C105 C104 H10H 122.3 . .
C102 C104 H10H 122.3 . .
C104 C105 C103 124.7(19) . .
C104 C105 C106 116(2) . .
C103 C105 C106 119(2) . .
C107 C106 C105 164(3) . .
C106 C107 C108 171(3) . .
C109 C108 C107 119(3) . .
C109 C108 C110 120(3) . .
C107 C108 C110 121(3) . .
C108 C109 C111 121(3) . .
C108 C109 H10I 119.5 . .
C111 C109 H10I 119.5 . .
C112 C110 C108 117(2) . .
C112 C110 H11B 121.6 . .
C108 C110 H11B 121.6 . .
C113 C111 C109 121(2) . .
C113 C111 H11C 119.3 . .
C109 C111 H11C 119.3 . .
C113 C112 C110 123(2) . .
C113 C112 H11D 118.4 . .
C110 C112 H11D 118.4 . .
C112 C113 C111 118(2) . .
C112 C113 N102 122(3) . .
C111 C113 N102 121(2) . .
N102 C114 O101 114(2) . .
N102 C114 C115 132(2) . .
O101 C114 C115 113(2) . .
C116 C115 C117 119.6(19) . .
C116 C115 C114 121(2) . .
C117 C115 C114 119(2) . .
C115 C116 C118 120(2) . .
C115 C116 H11E 120.1 . .
C118 C116 H11E 120.1 . .
C119 C117 C115 116.7(17) . .
C119 C117 H11F 121.7 . .
C115 C117 H11F 121.7 . .
N103 C118 C116 125.2(19) . .
N103 C118 H11G 117.4 . .
C116 C118 H11G 117.4 . .
N103 C119 C117 124.9(18) . .
N103 C119 H11H 117.6 . .
C117 C119 H11H 117.6 . .
C2C C1C H1CA 109.5 . .
C2C C1C H1CB 109.5 . .
H1CA C1C H1CB 109.5 . .
C2C C1C H1CC 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
C4C C2C C3C 119.5(14) . .
C4C C2C C1C 124.3(16) . .
C3C C2C C1C 115.9(15) . .
C4C C2C Ru3 69.9(9) . .
C3C C2C Ru3 69.0(9) . .
C1C C2C Ru3 128.5(15) . .
C2C C3C C5C 118.5(14) . .
C2C C3C Ru3 72.9(10) . .
C5C C3C Ru3 71.5(10) . .
C2C C3C H3CA 120.5 . .
C5C C3C H3CA 120.5 . .
Ru3 C3C H3CA 120.5 . .
C2C C4C C6C 118.1(14) . .
C2C C4C Ru3 72.7(10) . .
C6C C4C Ru3 71.3(9) . .
C2C C4C H4CA 120.7 . .
C6C C4C H4CA 120.7 . .
Ru3 C4C H4CA 120.7 . .
C7C C5C C3C 121.5(15) . .
C7C C5C Ru3 73.5(12) . .
C3C C5C Ru3 69.5(10) . .
C7C C5C H5CA 118.5 . .
C3C C5C H5CA 118.5 . .
Ru3 C5C H5CA 118.5 . .
C7C C6C C4C 121.9(15) . .
C7C C6C Ru3 73.1(11) . .
C4C C6C Ru3 69.6(9) . .
C7C C6C H6CA 118.2 . .
C4C C6C H6CA 118.2 . .
Ru3 C6C H6CA 118.2 . .
C6C C7C C5C 120.0(15) . .
C6C C7C C8C 123.8(16) . .
C5C C7C C8C 116.0(16) . .
C6C C7C Ru3 71.1(11) . .
C5C C7C Ru3 70.5(12) . .
C8C C7C Ru3 134.9(14) . .
C10C C8C C9C 119(2) . .
C10C C8C C7C 111.9(17) . .
C9C C8C C7C 111.6(17) . .
C10C C8C H8CA 104.2 . .
C9C C8C H8CA 104.2 . .
C7C C8C H8CA 104.2 . .
C8C C9C H9CA 109.5 . .
C8C C9C H9CB 109.5 . .
H9CA C9C H9CB 109.5 . .
C8C C9C H9CC 109.5 . .
H9CA C9C H9CC 109.5 . .
H9CB C9C H9CC 109.5 . .
C8C C10C H10J 109.5 . .
C8C C10C H10K 109.5 . .
H10J C10C H10K 109.5 . .
C8C C10C H10L 109.5 . .
H10J C10C H10L 109.5 . .
H10K C10C H10L 109.5 . .
C2D C1D H1DA 109.5 . .
C2D C1D H1DB 109.5 . .
H1DA C1D H1DB 109.5 . .
C2D C1D H1DC 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C4D C2D C3D 119.2(15) . .
C4D C2D C1D 120.0(17) . .
C3D C2D C1D 120.7(17) . .
C4D C2D Ru4 73.9(11) . .
C3D C2D Ru4 69.5(10) . .
C1D C2D Ru4 125.6(14) . .
C2D C3D C5D 120.3(15) . .
C2D C3D Ru4 73.2(11) . .
C5D C3D Ru4 69.4(11) . .
C2D C3D H3DA 119.3 . .
C5D C3D H3DA 119.3 . .
Ru4 C3D H3DA 119.3 . .
C2D C4D C6D 119.3(15) . .
C2D C4D Ru4 70.5(11) . .
C6D C4D Ru4 69.5(11) . .
C2D C4D H4DA 119.5 . .
C6D C4D H4DA 119.5 . .
Ru4 C4D H4DA 119.5 . .
C7D C5D C3D 120.1(16) . .
C7D C5D Ru4 72.0(12) . .
C3D C5D Ru4 71.4(11) . .
C7D C5D H5DA 119.5 . .
C3D C5D H5DA 119.5 . .
Ru4 C5D H5DA 119.5 . .
C7D C6D C4D 121.6(16) . .
C7D C6D Ru4 69.3(12) . .
C4D C6D Ru4 72.8(11) . .
C7D C6D H6DA 118.4 . .
C4D C6D H6DA 118.4 . .
Ru4 C6D H6DA 118.3 . .
C5D C7D C6D 119.4(16) . .
C5D C7D C8D 122.6(18) . .
C6D C7D C8D 117.5(18) . .
C5D C7D Ru4 71.1(12) . .
C6D C7D Ru4 74.1(12) . .
C8D C7D Ru4 133.1(15) . .
C9D C8D C10D 123(2) . .
C9D C8D C7D 114.2(19) . .
C10D C8D C7D 107.3(18) . .
C9D C8D H8D 103.5 . .
C10D C8D H8D 103.5 . .
C7D C8D H8D 103.5 . .
C8D C9D H9DA 109.5 . .
C8D C9D H9DB 109.5 . .
H9DA C9D H9DB 109.5 . .
C8D C9D H9DC 109.5 . .
H9DA C9D H9DC 109.5 . .
H9DB C9D H9DC 109.5 . .
C8D C10D H10M 109.5 . .
C8D C10D H10N 109.5 . .
H10M C10D H10N 109.5 . .
C8D C10D H10O 109.5 . .
H10M C10D H10O 109.5 . .
H10N C10D H10O 109.5 . .
C2B C1B H1BA 109.5 . .
C2B C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C2B C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C4B C2B C3B 119.3(14) . .
C4B C2B C1B 117.1(15) . .
C3B C2B C1B 123.4(16) . .
C4B C2B Ru1 70.9(10) . .
C3B C2B Ru1 68.7(10) . .
C1B C2B Ru1 128.2(16) . .
C2B C3B C5B 118.4(14) . .
C2B C3B Ru1 73.1(10) . .
C5B C3B Ru1 71.2(10) . .
C2B C3B H3BA 120.6 . .
C5B C3B H3BA 120.6 . .
Ru1 C3B H3BA 120.6 . .
C2B C4B C6B 119.1(14) . .
C2B C4B Ru1 71.4(10) . .
C6B C4B Ru1 71.9(10) . .
C2B C4B H4BA 120.1 . .
C6B C4B H4BA 120.1 . .
Ru1 C4B H4BA 120.1 . .
C7B C5B C3B 122.1(15) . .
C7B C5B Ru1 74.4(11) . .
C3B C5B Ru1 69.3(10) . .
C7B C5B H5BA 118.3 . .
C3B C5B H5BA 118.3 . .
Ru1 C5B H5BA 118.3 . .
C7B C6B C4B 121.1(14) . .
C7B C6B Ru1 72.1(11) . .
C4B C6B Ru1 69.7(10) . .
C7B C6B H6BA 118.6 . .
C4B C6B H6BA 118.6 . .
Ru1 C6B H6BA 118.6 . .
C5B C7B C6B 119.8(15) . .
C5B C7B C8B 125.4(16) . .
C6B C7B C8B 114.8(15) . .
C5B C7B Ru1 69.6(11) . .
C6B C7B Ru1 71.6(11) . .
C8B C7B Ru1 131.1(13) . .
C9B C8B C10B 115(2) . .
C9B C8B C7B 111.7(17) . .
C10B C8B C7B 107.1(17) . .
C9B C8B H8BA 107.6 . .
C10B C8B H8BA 107.6 . .
C7B C8B H8BA 107.6 . .
C8B C9B H9BA 109.5 . .
C8B C9B H9BB 109.5 . .
H9BA C9B H9BB 109.5 . .
C8B C9B H9BC 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C8B C10B H10P 109.5 . .
C8B C10B H10Q 109.5 . .
H10P C10B H10Q 109.5 . .
C8B C10B H10R 109.5 . .
H10P C10B H10R 109.5 . .
H10Q C10B H10R 109.5 . .
C2A C1A H1AA 109.5 . .
C2A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C2A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C4A C2A C3A 120.9(14) . .
C4A C2A C1A 119.8(15) . .
C3A C2A C1A 119.2(15) . .
C4A C2A Ru2 72.0(10) . .
C3A C2A Ru2 72.1(10) . .
C1A C2A Ru2 125.3(13) . .
C2A C3A C5A 119.1(14) . .
C2A C3A Ru2 70.2(10) . .
C5A C3A Ru2 68.4(10) . .
C2A C3A H3AA 119.3 . .
C5A C3A H3AA 119.3 . .
Ru2 C3A H3AA 119.3 . .
C2A C4A C6A 118.7(14) . .
C2A C4A Ru2 70.4(10) . .
C6A C4A Ru2 68.6(9) . .
C2A C4A H4AA 119.7 . .
C6A C4A H4AA 119.7 . .
Ru2 C4A H4AA 119.7 . .
C7A C5A C3A 120.6(15) . .
C7A C5A Ru2 71.3(13) . .
C3A C5A Ru2 72.7(10) . .
C7A C5A H5AA 119.3 . .
C3A C5A H5AA 119.3 . .
Ru2 C5A H5AA 119.3 . .
C7A C6A C4A 118.5(14) . .
C7A C6A Ru2 70.1(11) . .
C4A C6A Ru2 71.6(9) . .
C7A C6A H6AA 120.3 . .
C4A C6A H6AA 120.3 . .
Ru2 C6A H6AA 120.3 . .
C5A C7A C6A 122.0(16) . .
C5A C7A C8A 118.7(16) . .
C6A C7A C8A 119.2(16) . .
C5A C7A Ru2 71.7(12) . .
C6A C7A Ru2 71.4(11) . .
C8A C7A Ru2 130.3(16) . .
C10A C8A C9A 117(2) . .
C10A C8A C7A 109.4(18) . .
C9A C8A C7A 117.7(19) . .
C10A C8A H8AA 103.4 . .
C9A C8A H8AA 103.4 . .
C7A C8A H8AA 103.4 . .
C8A C9A H9AA 109.5 . .
C8A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C8A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C8A C10A H10S 109.5 . .
C8A C10A H10T 109.5 . .
H10S C10A H10T 109.5 . .
C8A C10A H10U 109.5 . .
H10S C10A H10U 109.5 . .
H10T C10A H10U 109.5 . .
O7S S3S O9S 114.7(8) . .
O7S S3S O8S 114.2(7) . .
O9S S3S O8S 114.9(8) . .
O7S S3S C3S 102.4(8) . .
O9S S3S C3S 105.7(7) . .
O8S S3S C3S 102.9(8) . .
F7S C3S F9S 105.6(13) . .
F7S C3S F8S 102.8(12) . .
F9S C3S F8S 100.8(12) . .
F7S C3S S3S 115.7(11) . .
F9S C3S S3S 115.9(11) . .
F8S C3S S3S 114.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3B 2.123(16) .
Ru1 C5B 2.149(17) .
Ru1 O1X 2.132(12) .
Ru1 N1 2.134(15) 3_776
Ru1 C4B 2.173(17) .
Ru1 O2X 2.149(11) .
Ru1 C6B 2.202(17) .
Ru1 C2B 2.180(18) .
Ru1 C7B 2.208(19) .
Ru2 O4X 2.081(12) .
Ru2 N3 2.105(14) .
Ru2 C7A 2.12(2) .
Ru2 C5A 2.123(19) .
Ru2 C6A 2.136(18) .
Ru2 C2A 2.156(16) .
Ru2 O3X 2.146(11) .
Ru2 C4A 2.177(16) .
Ru2 C3A 2.180(17) .
Ru3 N101 2.115(13) 3_677
Ru3 O3Y 2.101(11) .
Ru3 C3C 2.142(16) .
Ru3 O4Y 2.119(14) .
Ru3 C5C 2.169(19) .
Ru3 C4C 2.157(14) .
Ru3 C6C 2.181(17) .
Ru3 C2C 2.193(18) .
Ru3 C7C 2.21(2) .
Ru4 N103 2.062(15) .
Ru4 O2Y 2.086(12) .
Ru4 C5D 2.134(19) .
Ru4 C7D 2.15(2) .
Ru4 O1Y 2.145(12) .
Ru4 C3D 2.160(18) .
Ru4 C6D 2.21(2) .
Ru4 C2D 2.208(18) .
Ru4 C4D 2.250(18) .
O1X C2X 1.255(18) .
O2X C1X 1.249(18) .
O3X C1X 1.233(18) .
O4X C2X 1.279(19) .
C1X C2X 1.46(3) .
O1Y C2Y 1.250(18) .
O2Y C1Y 1.25(2) .
O3Y C1Y 1.254(19) .
O4Y C2Y 1.282(19) .
C1Y C2Y 1.46(3) .
O1 C14 1.34(2) .
N1 C1 1.322(19) .
N1 C2 1.349(19) .
N1 Ru1 2.134(15) 3_776
N2 C13 1.38(2) .
N2 C14 1.28(2) .
N2 H2A 0.8800 .
N3 C19 1.314(17) .
N3 C18 1.375(18) .
C1 C3 1.36(2) .
C1 H1C 0.9500 .
C2 C4 1.34(2) .
C2 H2B 0.9500 .
C3 C5 1.38(2) .
C3 H3A 0.9500 .
C4 C5 1.307(19) .
C4 H4A 0.9500 .
C5 C6 1.48(2) .
C6 C7 1.242(9) .
C7 C8 1.39(3) .
C8 C9 1.26(2) .
C8 C10 1.41(3) .
C9 C11 1.43(2) .
C9 H9A 0.9500 .
C10 C12 1.44(2) .
C10 H10A 0.9500 .
C11 C13 1.35(2) .
C11 H11A 0.9500 .
C12 C13 1.27(2) .
C12 H12A 0.9500 .
C14 C15 1.49(2) .
C15 C16 1.286(18) .
C15 C17 1.41(2) .
C16 C18 1.371(19) .
C16 H16A 0.9500 .
C17 C19 1.40(2) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
O101 C114 1.31(2) .
N101 C101 1.325(18) .
N101 C102 1.345(18) .
N101 Ru3 2.115(13) 3_677
N102 C114 1.26(2) .
N102 C113 1.40(2) .
N102 H10D 0.8800 .
N103 C119 1.320(18) .
N103 C118 1.360(19) .
C101 C103 1.39(2) .
C101 H10E 0.9500 .
C102 C104 1.34(2) .
C102 H10F 0.9500 .
C103 C105 1.39(2) .
C103 H10G 0.9500 .
C104 C105 1.28(2) .
C104 H10H 0.9500 .
C105 C106 1.47(2) .
C106 C107 1.227(9) .
C107 C108 1.38(2) .
C108 C109 1.25(2) .
C108 C110 1.41(3) .
C109 C111 1.43(2) .
C109 H10I 0.9500 .
C110 C112 1.44(2) .
C110 H11B 0.9500 .
C111 C113 1.35(2) .
C111 H11C 0.9500 .
C112 C113 1.27(2) .
C112 H11D 0.9500 .
C114 C115 1.50(3) .
C115 C116 1.29(2) .
C115 C117 1.40(2) .
C116 C118 1.37(2) .
C116 H11E 0.9500 .
C117 C119 1.40(2) .
C117 H11F 0.9500 .
C118 H11G 0.9500 .
C119 H11H 0.9500 .
C1C C2C 1.503(17) .
C1C H1CA 0.9800 .
C1C H1CB 0.9800 .
C1C H1CC 0.9800 .
C2C C4C 1.394(16) .
C2C C3C 1.414(16) .
C3C C5C 1.438(17) .
C3C H3CA 1.0000 .
C4C C6C 1.452(16) .
C4C H4CA 1.0000 .
C5C C7C 1.352(17) .
C5C H5CA 1.0000 .
C6C C7C 1.347(17) .
C6C H6CA 1.0000 .
C7C C8C 1.583(19) .
C8C C10C 1.363(18) .
C8C C9C 1.424(18) .
C8C H8CA 1.0000 .
C9C H9CA 0.9800 .
C9C H9CB 0.9800 .
C9C H9CC 0.9800 .
C10C H10J 0.9800 .
C10C H10K 0.9800 .
C10C H10L 0.9800 .
C1D C2D 1.510(17) .
C1D H1DA 0.9800 .
C1D H1DB 0.9800 .
C1D H1DC 0.9800 .
C2D C4D 1.364(16) .
C2D C3D 1.396(17) .
C3D C5D 1.440(17) .
C3D H3DA 1.0000 .
C4D C6D 1.441(16) .
C4D H4DA 1.0000 .
C5D C7D 1.356(17) .
C5D H5DA 1.0000 .
C6D C7D 1.368(18) .
C6D H6DA 1.0000 .
C7D C8D 1.56(2) .
C8D C9D 1.393(18) .
C8D C10D 1.423(19) .
C8D H8D 1.0000 .
C9D H9DA 0.9800 .
C9D H9DB 0.9800 .
C9D H9DC 0.9800 .
C10D H10M 0.9800 .
C10D H10N 0.9800 .
C10D H10O 0.9800 .
C1B C2B 1.516(17) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C2B C4B 1.406(16) .
C2B C3B 1.408(16) .
C3B C5B 1.445(17) .
C3B H3BA 1.0000 .
C4B C6B 1.439(16) .
C4B H4BA 1.0000 .
C5B C7B 1.350(17) .
C5B H5BA 1.0000 .
C6B C7B 1.371(17) .
C6B H6BA 1.0000 .
C7B C8B 1.576(19) .
C8B C9B 1.388(18) .
C8B C10B 1.416(18) .
C8B H8BA 1.0000 .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10B H10P 0.9800 .
C10B H10Q 0.9800 .
C10B H10R 0.9800 .
C1A C2A 1.512(16) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C2A C4A 1.397(16) .
C2A C3A 1.402(16) .
C3A C5A 1.435(16) .
C3A H3AA 1.0000 .
C4A C6A 1.466(16) .
C4A H4AA 1.0000 .
C5A C7A 1.348(17) .
C5A H5AA 1.0000 .
C6A C7A 1.402(17) .
C6A H6AA 1.0000 .
C7A C8A 1.564(19) .
C8A C10A 1.369(18) .
C8A C9A 1.414(18) .
C8A H8AA 1.0000 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10S 0.9800 .
C10A H10T 0.9800 .
C10A H10U 0.9800 .
S3S O7S 1.504(12) .
S3S O9S 1.487(12) .
S3S O8S 1.507(11) .
S3S C3S 1.698(11) .
F7S C3S 1.318(14) .
F8S C3S 1.368(15) .
F9S C3S 1.330(15) .
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 -0.004 -0.046 -0.002 2934 866 ' '
2 0.012 0.906 0.242 8 1 ' '
3 0.988 0.406 0.257 8 4 ' '
4 0.012 0.594 0.742 8 1 ' '
5 0.988 0.094 0.757 8 4 ' '
