#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:40:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178719 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/30/4083085.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_4083085
loop_
_publ_author_name
'Norel, Lucie'
'Di Piazza, Emmanuel'
'Feng, Min'
'Vacher, Antoine'
'He, Xiaoyan'
'Roisnel, Thierry'
'Maury, Olivier'
'Rigaut, Stéphane'
_publ_section_title
;
 Lanthanide Sensitization with Ruthenium Carbon-Rich Complexes and
 Redox Commutation of Near-IR Luminescence
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4824
_journal_paper_doi               10.1021/om500059d
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C72 H60 N2 P4 Ru), 3(C H2 Cl2)'
_chemical_formula_sum            'C147 H126 Cl6 N4 P8 Ru2'
_chemical_formula_weight         2611.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.000(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.983(3)
_cell_length_b                   14.0674(12)
_cell_length_c                   24.973(2)
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     12259.8(18)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56749
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         14011
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+79.0474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                9951
_reflns_number_total             14011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500059d_si_001.cif
_cod_data_source_block           AVSR5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4083085
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
Ru1 Ru 0.874670(8) 0.37719(2) 0.498929(12) 0.01187(11) Uani 1 1 d .
P1 P 0.84464(3) 0.28111(8) 0.56126(4) 0.0132(2) Uani 1 1 d .
P2 P 0.81477(3) 0.45473(8) 0.49242(4) 0.0135(2) Uani 1 1 d .
P3 P 0.93458(3) 0.29947(8) 0.50596(4) 0.0138(2) Uani 1 1 d .
P4 P 0.90549(3) 0.47369(8) 0.43722(4) 0.0135(2) Uani 1 1 d .
C1 C 0.85055(10) 0.2778(3) 0.44609(16) 0.0155(8) Uani 1 1 d .
C2 C 0.83384(11) 0.2192(3) 0.41682(16) 0.0167(8) Uani 1 1 d .
C3 C 0.81511(11) 0.1414(3) 0.38863(16) 0.0161(8) Uani 1 1 d .
C4 C 0.78029(12) 0.1501(3) 0.35724(17) 0.0205(9) Uani 1 1 d .
H4 H 0.7692 0.2109 0.3505 0.025 Uiso 1 1 calc R
C5 C 0.76227(12) 0.0684(4) 0.33606(17) 0.0239(10) Uani 1 1 d .
H5 H 0.7389 0.0733 0.3146 0.029 Uiso 1 1 calc R
C6 C 0.77881(14) -0.0199(4) 0.34663(18) 0.0262(10) Uani 1 1 d .
N7 N 0.81331(11) -0.0298(3) 0.37494(17) 0.0287(9) Uani 1 1 d .
C8 C 0.83030(12) 0.0491(3) 0.39431(17) 0.0204(9) Uani 1 1 d .
H8 H 0.8546 0.0424 0.4135 0.025 Uiso 1 1 calc R
C9 C 0.76134(14) -0.1132(4) 0.33047(19) 0.0284(11) Uani 1 1 d D
C10 C 0.77398(14) -0.1991(4) 0.35357(19) 0.0276(5) Uani 1 1 d D
H10 H 0.7933 -0.1978 0.3822 0.033 Uiso 1 1 calc R
C11 C 0.76032(14) -0.2795(4) 0.33742(19) 0.0276(5) Uani 1 1 d D
H11 H 0.7708 -0.3366 0.3525 0.033 Uiso 1 1 calc R
C12 C 0.72879(14) -0.2840(4) 0.29595(19) 0.0276(5) Uani 1 1 d D
H12 H 0.718 -0.3435 0.2849 0.033 Uiso 1 1 calc R
C13 C 0.71452(14) -0.1988(4) 0.27252(19) 0.0276(5) Uani 1 1 d D
H13 H 0.6941 -0.1989 0.2453 0.033 Uiso 1 1 calc R
N14 N 0.73238(13) -0.1106(3) 0.29181(18) 0.0361(10) Uani 1 1 d D
C21 C 0.79330(11) 0.2845(3) 0.53854(16) 0.0149(8) Uani 1 1 d .
H21A H 0.789 0.2537 0.503 0.018 Uiso 1 1 calc R
H21B H 0.7779 0.2507 0.5644 0.018 Uiso 1 1 calc R
C22 C 0.78203(11) 0.3893(3) 0.53512(17) 0.0171(8) Uani 1 1 d .
H22A H 0.7835 0.4173 0.5716 0.021 Uiso 1 1 calc R
H22B H 0.7553 0.3953 0.5196 0.021 Uiso 1 1 calc R
C23 C 0.83966(11) 0.3099(3) 0.63276(16) 0.0152(8) Uani 1 1 d .
C24 C 0.85446(11) 0.3928(3) 0.65696(17) 0.0185(9) Uani 1 1 d .
H24 H 0.869 0.4356 0.6371 0.022 Uiso 1 1 calc R
C25 C 0.84783(11) 0.4129(3) 0.71060(17) 0.0203(9) Uani 1 1 d .
H25 H 0.8579 0.4695 0.7268 0.024 Uiso 1 1 calc R
C26 C 0.82691(12) 0.3512(4) 0.73986(17) 0.0219(9) Uani 1 1 d .
H26 H 0.8226 0.3652 0.7762 0.026 Uiso 1 1 calc R
C27 C 0.81208(12) 0.2684(3) 0.71632(17) 0.0221(9) Uani 1 1 d .
H27 H 0.7977 0.2257 0.7365 0.027 Uiso 1 1 calc R
C28 C 0.81824(11) 0.2479(3) 0.66306(17) 0.0191(9) Uani 1 1 d .
H28 H 0.8079 0.1915 0.647 0.023 Uiso 1 1 calc R
C29 C 0.85638(11) 0.1547(3) 0.56726(16) 0.0163(8) Uani 1 1 d .
C30 C 0.88052(12) 0.1210(3) 0.61068(18) 0.0211(9) Uani 1 1 d .
H30 H 0.8908 0.1643 0.6371 0.025 Uiso 1 1 calc R
C31 C 0.88940(13) 0.0242(3) 0.61514(19) 0.0254(10) Uani 1 1 d .
H31 H 0.9056 0.002 0.6446 0.03 Uiso 1 1 calc R
C32 C 0.87468(13) -0.0392(3) 0.57679(19) 0.0243(10) Uani 1 1 d .
H32 H 0.8805 -0.1049 0.5801 0.029 Uiso 1 1 calc R
C33 C 0.85126(12) -0.0065(3) 0.53341(18) 0.0214(9) Uani 1 1 d .
H33 H 0.8415 -0.0501 0.5068 0.026 Uiso 1 1 calc R
C34 C 0.84211(11) 0.0891(3) 0.52861(17) 0.0174(8) Uani 1 1 d .
H34 H 0.826 0.1105 0.4988 0.021 Uiso 1 1 calc R
C35 C 0.78667(11) 0.4612(3) 0.42747(16) 0.0149(8) Uani 1 1 d .
C36 C 0.74717(11) 0.4799(3) 0.42452(17) 0.0181(9) Uani 1 1 d .
H36 H 0.7346 0.4897 0.4566 0.022 Uiso 1 1 calc R
C37 C 0.72617(12) 0.4842(3) 0.37508(17) 0.0192(9) Uani 1 1 d .
H37 H 0.6993 0.4952 0.3737 0.023 Uiso 1 1 calc R
C38 C 0.74443(12) 0.4725(3) 0.32767(17) 0.0202(9) Uani 1 1 d .
H38 H 0.7302 0.4754 0.2939 0.024 Uiso 1 1 calc R
C39 C 0.78399(12) 0.4563(3) 0.33038(17) 0.0194(9) Uani 1 1 d .
H39 H 0.7968 0.4499 0.2983 0.023 Uiso 1 1 calc R
C40 C 0.80453(11) 0.4495(3) 0.37991(17) 0.0180(9) Uani 1 1 d .
H40 H 0.8312 0.4366 0.3813 0.022 Uiso 1 1 calc R
C41 C 0.81062(11) 0.5767(3) 0.51685(17) 0.0169(8) Uani 1 1 d .
C42 C 0.81778(12) 0.5950(3) 0.57165(17) 0.0210(9) Uani 1 1 d .
H42 H 0.8242 0.5441 0.5956 0.025 Uiso 1 1 calc R
C43 C 0.81549(14) 0.6877(4) 0.5915(2) 0.0280(10) Uani 1 1 d .
H43 H 0.8205 0.6996 0.6288 0.034 Uiso 1 1 calc R
C44 C 0.80599(13) 0.7613(3) 0.5573(2) 0.0259(10) Uani 1 1 d .
H44 H 0.8037 0.8237 0.5712 0.031 Uiso 1 1 calc R
C45 C 0.79967(13) 0.7456(3) 0.5027(2) 0.0260(10) Uani 1 1 d .
H45 H 0.7937 0.7973 0.4791 0.031 Uiso 1 1 calc R
C46 C 0.80216(12) 0.6535(3) 0.48259(18) 0.0205(9) Uani 1 1 d .
H46 H 0.7981 0.6429 0.4451 0.025 Uiso 1 1 calc R
C47 C 0.96816(11) 0.3664(3) 0.46469(17) 0.0164(8) Uani 1 1 d .
H47A H 0.9946 0.3611 0.4813 0.02 Uiso 1 1 calc R
H47B H 0.9677 0.3385 0.4282 0.02 Uiso 1 1 calc R
C48 C 0.95671(11) 0.4702(3) 0.46082(16) 0.0151(8) Uani 1 1 d .
H48A H 0.9723 0.5039 0.4352 0.018 Uiso 1 1 calc R
H48B H 0.9607 0.5012 0.4964 0.018 Uiso 1 1 calc R
C49 C 0.96193(11) 0.2926(3) 0.57159(16) 0.0157(8) Uani 1 1 d .
C50 C 0.94467(12) 0.3125(3) 0.61869(17) 0.0195(9) Uani 1 1 d .
H50 H 0.9184 0.3304 0.6171 0.023 Uiso 1 1 calc R
C51 C 0.96540(12) 0.3064(4) 0.66813(17) 0.0228(9) Uani 1 1 d .
H51 H 0.9532 0.3204 0.7 0.027 Uiso 1 1 calc R
C52 C 1.00364(13) 0.2800(4) 0.67149(18) 0.0250(10) Uani 1 1 d .
H52 H 1.0177 0.2763 0.7054 0.03 Uiso 1 1 calc R
C53 C 1.02132(12) 0.2591(4) 0.62462(18) 0.0235(10) Uani 1 1 d .
H53 H 1.0475 0.2408 0.6265 0.028 Uiso 1 1 calc R
C54 C 1.00062(11) 0.2649(3) 0.57514(17) 0.0191(9) Uani 1 1 d .
H54 H 1.0128 0.25 0.5433 0.023 Uiso 1 1 calc R
C55 C 0.93970(11) 0.1781(3) 0.48011(17) 0.0188(9) Uani 1 1 d .
C56 C 0.93459(13) 0.1626(4) 0.42449(19) 0.0273(10) Uani 1 1 d .
H56 H 0.9284 0.2142 0.401 0.033 Uiso 1 1 calc R
C57 C 0.93864(14) 0.0716(4) 0.4039(2) 0.0339(12) Uani 1 1 d .
H57 H 0.9355 0.0619 0.3662 0.041 Uiso 1 1 calc R
C58 C 0.94716(13) -0.0044(4) 0.4371(2) 0.0334(12) Uani 1 1 d .
H58 H 0.9501 -0.0661 0.4224 0.04 Uiso 1 1 calc R
C59 C 0.95154(13) 0.0095(4) 0.4926(2) 0.0313(11) Uani 1 1 d .
H59 H 0.957 -0.0429 0.5159 0.038 Uiso 1 1 calc R
C60 C 0.94780(12) 0.1014(3) 0.5137(2) 0.0230(9) Uani 1 1 d .
H60 H 0.9509 0.1109 0.5514 0.028 Uiso 1 1 calc R
C61 C 0.89481(11) 0.6012(3) 0.43114(16) 0.0160(8) Uani 1 1 d .
C62 C 0.90798(11) 0.6648(3) 0.47104(16) 0.0179(9) Uani 1 1 d .
H62 H 0.9224 0.642 0.502 0.021 Uiso 1 1 calc R
C63 C 0.90017(12) 0.7616(3) 0.46585(18) 0.0225(9) Uani 1 1 d .
H63 H 0.9088 0.8041 0.4937 0.027 Uiso 1 1 calc R
C64 C 0.88006(12) 0.7964(3) 0.42064(19) 0.0228(9) Uani 1 1 d .
H64 H 0.8753 0.8627 0.4171 0.027 Uiso 1 1 calc R
C65 C 0.86672(12) 0.7340(3) 0.38009(19) 0.0235(10) Uani 1 1 d .
H65 H 0.8529 0.7576 0.3488 0.028 Uiso 1 1 calc R
C66 C 0.87375(11) 0.6372(3) 0.38570(18) 0.0197(9) Uani 1 1 d .
H66 H 0.8642 0.5947 0.3584 0.024 Uiso 1 1 calc R
C67 C 0.90962(11) 0.4425(3) 0.36565(16) 0.0169(8) Uani 1 1 d .
C68 C 0.93087(12) 0.5022(3) 0.33346(17) 0.0214(9) Uani 1 1 d .
H68 H 0.9428 0.5578 0.3485 0.026 Uiso 1 1 calc R
C69 C 0.93447(13) 0.4799(4) 0.27946(18) 0.0255(10) Uani 1 1 d .
H69 H 0.9487 0.5206 0.2579 0.031 Uiso 1 1 calc R
C70 C 0.91725(13) 0.3978(4) 0.25704(17) 0.0264(10) Uani 1 1 d .
H70 H 0.9197 0.3826 0.2204 0.032 Uiso 1 1 calc R
C71 C 0.89641(12) 0.3385(4) 0.28901(17) 0.0232(10) Uani 1 1 d .
H71 H 0.8848 0.2825 0.2742 0.028 Uiso 1 1 calc R
C72 C 0.89265(12) 0.3617(3) 0.34289(16) 0.0188(9) Uani 1 1 d .
H72 H 0.8782 0.3213 0.3643 0.023 Uiso 1 1 calc R
C81 C 0.89851(11) 0.4764(3) 0.55242(15) 0.0148(8) Uani 1 1 d .
C82 C 0.91493(11) 0.5347(3) 0.58126(16) 0.0168(8) Uani 1 1 d .
C83 C 0.93522(12) 0.6082(3) 0.61150(16) 0.0179(9) Uani 1 1 d .
C84 C 0.92079(15) 0.7016(4) 0.6123(2) 0.0331(12) Uani 1 1 d .
H84 H 0.8969 0.7157 0.5936 0.04 Uiso 1 1 calc R
C85 C 0.9409(2) 0.7729(4) 0.6396(3) 0.057(2) Uani 1 1 d .
H85 H 0.9305 0.8353 0.6399 0.069 Uiso 1 1 calc R
C86 C 0.97568(17) 0.7545(4) 0.6665(3) 0.0457(15) Uani 1 1 d .
H86 H 0.9895 0.8044 0.6848 0.055 Uiso 1 1 calc R
C87 C 0.99052(13) 0.6647(4) 0.66702(19) 0.0280(11) Uani 1 1 d .
H87 H 1.0146 0.6522 0.6857 0.034 Uiso 1 1 calc R
C88 C 0.97036(11) 0.5912(3) 0.64010(16) 0.0198(9) Uani 1 1 d .
H88 H 0.9807 0.5287 0.6413 0.024 Uiso 1 1 calc R
C101 C 0.8648(2) -0.0585(6) 0.2615(3) 0.077(3) Uani 1 1 d .
H10A H 0.8508 -0.075 0.2933 0.093 Uiso 1 1 calc R
H10B H 0.8503 -0.0865 0.2299 0.093 Uiso 1 1 calc R
Cl11 Cl 0.90702(9) -0.1134(3) 0.26810(12) 0.1261(13) Uani 1 1 d .
Cl12 Cl 0.86277(9) 0.0629(2) 0.25433(11) 0.1083(9) Uani 1 1 d .
C201 C 1 -0.0323(14) 0.75 0.32(3) Uani 1 2 d S
H20A H 1.0224 -0.074 0.7462 0.384 Uiso 0.5 1 calc PR
H20B H 0.9776 -0.074 0.7538 0.384 Uiso 0.5 1 calc PR
Cl21 Cl 0.99205(12) 0.0310(4) 0.6911(2) 0.1790(18) Uani 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ru1 C81 179.46(16) . .
C1 Ru1 P2 87.00(11) . .
C81 Ru1 P2 92.80(11) . .
C1 Ru1 P3 93.16(11) . .
C81 Ru1 P3 87.04(11) . .
P2 Ru1 P3 179.68(4) . .
C1 Ru1 P1 81.54(11) . .
C81 Ru1 P1 97.95(11) . .
P2 Ru1 P1 82.89(4) . .
P3 Ru1 P1 96.86(4) . .
C1 Ru1 P4 99.01(11) . .
C81 Ru1 P4 81.50(11) . .
P2 Ru1 P4 97.62(4) . .
P3 Ru1 P4 82.63(4) . .
P1 Ru1 P4 179.26(4) . .
C29 P1 C21 104.96(19) . .
C29 P1 C23 99.75(19) . .
C21 P1 C23 97.81(18) . .
C29 P1 Ru1 120.17(13) . .
C21 P1 Ru1 104.52(13) . .
C23 P1 Ru1 125.92(14) . .
C41 P2 C35 101.40(19) . .
C41 P2 C22 101.89(19) . .
C35 P2 C22 102.54(18) . .
C41 P2 Ru1 120.10(13) . .
C35 P2 Ru1 120.09(13) . .
C22 P2 Ru1 108.13(14) . .
C55 P3 C49 101.9(2) . .
C55 P3 C47 101.17(19) . .
C49 P3 C47 102.11(18) . .
C55 P3 Ru1 120.79(13) . .
C49 P3 Ru1 119.63(13) . .
C47 P3 Ru1 108.33(14) . .
C61 P4 C48 103.87(19) . .
C61 P4 C67 100.40(19) . .
C48 P4 C67 99.32(18) . .
C61 P4 Ru1 120.96(13) . .
C48 P4 Ru1 104.61(14) . .
C67 P4 Ru1 124.09(15) . .
C2 C1 Ru1 175.2(3) . .
C1 C2 C3 172.0(5) . .
C8 C3 C4 116.3(4) . .
C8 C3 C2 119.9(4) . .
C4 C3 C2 123.7(4) . .
C5 C4 C3 119.4(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
N7 C6 C5 122.2(4) . .
N7 C6 C9 112.5(4) . .
C5 C6 C9 125.4(4) . .
C8 N7 C6 117.4(4) . .
N7 C8 C3 125.2(4) . .
N7 C8 H8 117.4 . .
C3 C8 H8 117.4 . .
N14 C9 C10 121.3(5) . .
N14 C9 C6 116.2(5) . .
C10 C9 C6 122.5(5) . .
C11 C10 C9 122.2(5) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 120.5(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 119.0(5) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 N14 117.1(5) . .
C12 C13 H13 121.4 . .
N14 C13 H13 121.4 . .
C9 N14 C13 119.8(5) . .
C22 C21 P1 106.5(3) . .
C22 C21 H21A 110.4 . .
P1 C21 H21A 110.4 . .
C22 C21 H21B 110.4 . .
P1 C21 H21B 110.4 . .
H21A C21 H21B 108.6 . .
C21 C22 P2 110.0(3) . .
C21 C22 H22A 109.7 . .
P2 C22 H22A 109.7 . .
C21 C22 H22B 109.7 . .
P2 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C24 C23 C28 118.7(4) . .
C24 C23 P1 122.9(3) . .
C28 C23 P1 118.3(3) . .
C23 C24 C25 120.0(4) . .
C23 C24 H24 120 . .
C25 C24 H24 120 . .
C26 C25 C24 120.5(4) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.0(4) . .
C25 C26 H26 120 . .
C27 C26 H26 120 . .
C26 C27 C28 120.0(4) . .
C26 C27 H27 120 . .
C28 C27 H27 120 . .
C27 C28 C23 120.7(4) . .
C27 C28 H28 119.7 . .
C23 C28 H28 119.7 . .
C34 C29 C30 118.3(4) . .
C34 C29 P1 121.1(3) . .
C30 C29 P1 120.6(3) . .
C31 C30 C29 120.4(4) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C30 120.2(4) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 119.9(4) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 120.5(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C29 120.7(4) . .
C33 C34 H34 119.7 . .
C29 C34 H34 119.7 . .
C40 C35 C36 118.5(4) . .
C40 C35 P2 120.2(3) . .
C36 C35 P2 121.3(3) . .
C37 C36 C35 120.7(4) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C38 120.2(4) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C39 119.2(4) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C40 C39 C38 120.2(4) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C35 121.1(4) . .
C39 C40 H40 119.4 . .
C35 C40 H40 119.4 . .
C46 C41 C42 118.2(4) . .
C46 C41 P2 122.6(3) . .
C42 C41 P2 119.1(3) . .
C41 C42 C43 120.6(4) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C44 C43 C42 120.0(4) . .
C44 C43 H43 120 . .
C42 C43 H43 120 . .
C43 C44 C45 120.7(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C44 C45 C46 119.6(5) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C41 120.9(4) . .
C45 C46 H46 119.5 . .
C41 C46 H46 119.5 . .
C48 C47 P3 110.3(3) . .
C48 C47 H47A 109.6 . .
P3 C47 H47A 109.6 . .
C48 C47 H47B 109.6 . .
P3 C47 H47B 109.6 . .
H47A C47 H47B 108.1 . .
C47 C48 P4 107.0(3) . .
C47 C48 H48A 110.3 . .
P4 C48 H48A 110.3 . .
C47 C48 H48B 110.3 . .
P4 C48 H48B 110.3 . .
H48A C48 H48B 108.6 . .
C50 C49 C54 118.5(4) . .
C50 C49 P3 120.9(3) . .
C54 C49 P3 120.6(3) . .
C49 C50 C51 120.6(4) . .
C49 C50 H50 119.7 . .
C51 C50 H50 119.7 . .
C52 C51 C50 120.8(4) . .
C52 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C51 C52 C53 119.3(4) . .
C51 C52 H52 120.4 . .
C53 C52 H52 120.4 . .
C54 C53 C52 120.0(4) . .
C54 C53 H53 120 . .
C52 C53 H53 120 . .
C53 C54 C49 120.8(4) . .
C53 C54 H54 119.6 . .
C49 C54 H54 119.6 . .
C60 C55 C56 119.0(4) . .
C60 C55 P3 122.1(3) . .
C56 C55 P3 118.9(4) . .
C57 C56 C55 120.0(5) . .
C57 C56 H56 120 . .
C55 C56 H56 120 . .
C58 C57 C56 121.1(5) . .
C58 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C57 C58 C59 119.6(5) . .
C57 C58 H58 120.2 . .
C59 C58 H58 120.2 . .
C58 C59 C60 119.7(5) . .
C58 C59 H59 120.2 . .
C60 C59 H59 120.2 . .
C55 C60 C59 120.6(5) . .
C55 C60 H60 119.7 . .
C59 C60 H60 119.7 . .
C62 C61 C66 118.4(4) . .
C62 C61 P4 120.9(3) . .
C66 C61 P4 120.7(3) . .
C63 C62 C61 120.5(4) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C64 C63 C62 120.6(4) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C63 C64 C65 119.8(4) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C66 C65 C64 119.7(4) . .
C66 C65 H65 120.1 . .
C64 C65 H65 120.1 . .
C65 C66 C61 120.9(4) . .
C65 C66 H66 119.5 . .
C61 C66 H66 119.5 . .
C72 C67 C68 118.9(4) . .
C72 C67 P4 121.9(3) . .
C68 C67 P4 119.2(3) . .
C69 C68 C67 120.1(4) . .
C69 C68 H68 119.9 . .
C67 C68 H68 119.9 . .
C68 C69 C70 120.4(4) . .
C68 C69 H69 119.8 . .
C70 C69 H69 119.8 . .
C71 C70 C69 119.4(4) . .
C71 C70 H70 120.3 . .
C69 C70 H70 120.3 . .
C70 C71 C72 119.9(4) . .
C70 C71 H71 120 . .
C72 C71 H71 120 . .
C67 C72 C71 121.3(4) . .
C67 C72 H72 119.4 . .
C71 C72 H72 119.4 . .
C82 C81 Ru1 174.8(3) . .
C81 C82 C83 175.2(5) . .
C88 C83 C84 117.2(4) . .
C88 C83 C82 121.9(4) . .
C84 C83 C82 120.9(4) . .
C85 C84 C83 121.0(5) . .
C85 C84 H84 119.5 . .
C83 C84 H84 119.5 . .
C86 C85 C84 120.7(6) . .
C86 C85 H85 119.7 . .
C84 C85 H85 119.7 . .
C87 C86 C85 120.1(5) . .
C87 C86 H86 119.9 . .
C85 C86 H86 119.9 . .
C86 C87 C88 120.1(5) . .
C86 C87 H87 119.9 . .
C88 C87 H87 119.9 . .
C87 C88 C83 121.0(5) . .
C87 C88 H88 119.5 . .
C83 C88 H88 119.5 . .
Cl11 C101 Cl12 120.2(5) . .
Cl11 C101 H10A 107.3 . .
Cl12 C101 H10A 107.3 . .
Cl11 C101 H10B 107.3 . .
Cl12 C101 H10B 107.3 . .
H10A C101 H10B 106.9 . .
Cl21 C201 Cl21 117.8(12) . 2_756
Cl21 C201 H20A 107.8 . .
Cl21 C201 H20A 107.8 2_756 .
Cl21 C201 H20B 107.8 . .
Cl21 C201 H20B 107.8 2_756 .
H20A C201 H20B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 2.062(4) .
Ru1 C81 2.067(4) .
Ru1 P2 2.3579(10) .
Ru1 P3 2.3596(10) .
Ru1 P1 2.3625(11) .
Ru1 P4 2.3690(11) .
P1 C29 1.829(5) .
P1 C21 1.846(4) .
P1 C23 1.851(4) .
P2 C41 1.830(4) .
P2 C35 1.839(4) .
P2 C22 1.862(4) .
P3 C55 1.838(5) .
P3 C49 1.842(4) .
P3 C47 1.870(4) .
P4 C61 1.837(5) .
P4 C48 1.847(4) .
P4 C67 1.856(4) .
C1 C2 1.223(6) .
C2 C3 1.434(6) .
C3 C8 1.407(6) .
C3 C4 1.407(6) .
C4 C5 1.396(6) .
C4 H4 0.95 .
C5 C6 1.388(7) .
C5 H5 0.95 .
C6 N7 1.363(6) .
C6 C9 1.492(7) .
N7 C8 1.333(6) .
C8 H8 0.95 .
C9 N14 1.350(6) .
C9 C10 1.397(7) .
C10 C11 1.283(7) .
C10 H10 0.95 .
C11 C12 1.461(7) .
C11 H11 0.95 .
C12 C13 1.410(7) .
C12 H12 0.95 .
C13 N14 1.456(7) .
C13 H13 0.95 .
C21 C22 1.528(6) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 C24 1.396(6) .
C23 C28 1.404(6) .
C24 C25 1.404(6) .
C24 H24 0.95 .
C25 C26 1.378(6) .
C25 H25 0.95 .
C26 C27 1.388(7) .
C26 H26 0.95 .
C27 C28 1.392(6) .
C27 H27 0.95 .
C28 H28 0.95 .
C29 C34 1.402(6) .
C29 C30 1.409(6) .
C30 C31 1.400(6) .
C30 H30 0.95 .
C31 C32 1.382(7) .
C31 H31 0.95 .
C32 C33 1.390(6) .
C32 H32 0.95 .
C33 C34 1.387(6) .
C33 H33 0.95 .
C34 H34 0.95 .
C35 C40 1.390(6) .
C35 C36 1.404(5) .
C36 C37 1.393(6) .
C36 H36 0.95 .
C37 C38 1.394(6) .
C37 H37 0.95 .
C38 C39 1.399(6) .
C38 H38 0.95 .
C39 C40 1.390(6) .
C39 H39 0.95 .
C40 H40 0.95 .
C41 C46 1.397(6) .
C41 C42 1.398(6) .
C42 C43 1.400(7) .
C42 H42 0.95 .
C43 C44 1.368(7) .
C43 H43 0.95 .
C44 C45 1.383(7) .
C44 H44 0.95 .
C45 C46 1.395(6) .
C45 H45 0.95 .
C46 H46 0.95 .
C47 C48 1.515(6) .
C47 H47A 0.99 .
C47 H47B 0.99 .
C48 H48A 0.99 .
C48 H48B 0.99 .
C49 C50 1.388(6) .
C49 C54 1.405(5) .
C50 C51 1.390(6) .
C50 H50 0.95 .
C51 C52 1.385(6) .
C51 H51 0.95 .
C52 C53 1.393(6) .
C52 H52 0.95 .
C53 C54 1.390(6) .
C53 H53 0.95 .
C54 H54 0.95 .
C55 C60 1.385(6) .
C55 C56 1.405(6) .
C56 C57 1.390(7) .
C56 H56 0.95 .
C57 C58 1.374(8) .
C57 H57 0.95 .
C58 C59 1.398(8) .
C58 H58 0.95 .
C59 C60 1.406(7) .
C59 H59 0.95 .
C60 H60 0.95 .
C61 C62 1.393(6) .
C61 C66 1.403(6) .
C62 C63 1.393(6) .
C62 H62 0.95 .
C63 C64 1.378(6) .
C63 H63 0.95 .
C64 C65 1.396(7) .
C64 H64 0.95 .
C65 C66 1.389(6) .
C65 H65 0.95 .
C66 H66 0.95 .
C67 C72 1.386(6) .
C67 C68 1.410(6) .
C68 C69 1.399(6) .
C68 H68 0.95 .
C69 C70 1.401(7) .
C69 H69 0.95 .
C70 C71 1.395(7) .
C70 H70 0.95 .
C71 C72 1.400(6) .
C71 H71 0.95 .
C72 H72 0.95 .
C81 C82 1.210(6) .
C82 C83 1.438(6) .
C83 C88 1.399(6) .
C83 C84 1.408(7) .
C84 C85 1.378(7) .
C84 H84 0.95 .
C85 C86 1.373(8) .
C85 H85 0.95 .
C86 C87 1.366(8) .
C86 H86 0.95 .
C87 C88 1.398(6) .
C87 H87 0.95 .
C88 H88 0.95 .
C101 Cl11 1.664(9) .
C101 Cl12 1.718(9) .
C101 H10A 0.99 .
C101 H10B 0.99 .
C201 Cl21 1.724(11) .
C201 Cl21 1.724(11) 2_756
C201 H20A 0.99 .
C201 H20B 0.99 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 Ru1 P1 C29 57.99(19)
C81 Ru1 P1 C29 -122.16(19)
P2 Ru1 P1 C29 145.99(16)
P3 Ru1 P1 C29 -34.20(16)
C1 Ru1 P1 C21 -59.34(18)
C81 Ru1 P1 C21 120.52(18)
P2 Ru1 P1 C21 28.67(14)
P3 Ru1 P1 C21 -151.53(14)
C1 Ru1 P1 C23 -170.50(19)
C81 Ru1 P1 C23 9.36(19)
P2 Ru1 P1 C23 -82.49(16)
P3 Ru1 P1 C23 97.31(16)
C1 Ru1 P2 C41 -165.6(2)
C81 Ru1 P2 C41 14.9(2)
P1 Ru1 P2 C41 112.57(16)
P4 Ru1 P2 C41 -66.89(16)
C1 Ru1 P2 C35 -38.72(19)
C81 Ru1 P2 C35 141.78(19)
P1 Ru1 P2 C35 -120.55(16)
P4 Ru1 P2 C35 59.99(16)
C1 Ru1 P2 C22 78.27(18)
C81 Ru1 P2 C22 -101.23(18)
P1 Ru1 P2 C22 -3.56(15)
P4 Ru1 P2 C22 176.98(15)
C1 Ru1 P3 C55 -12.6(2)
C81 Ru1 P3 C55 166.9(2)
P1 Ru1 P3 C55 69.25(17)
P4 Ru1 P3 C55 -111.29(17)
C1 Ru1 P3 C49 -140.6(2)
C81 Ru1 P3 C49 38.94(19)
P1 Ru1 P3 C49 -58.71(16)
P4 Ru1 P3 C49 120.75(16)
C1 Ru1 P3 C47 103.18(18)
C81 Ru1 P3 C47 -77.32(18)
P1 Ru1 P3 C47 -174.98(14)
P4 Ru1 P3 C47 4.49(14)
C1 Ru1 P4 C61 122.66(19)
C81 Ru1 P4 C61 -57.20(19)
P2 Ru1 P4 C61 34.51(15)
P3 Ru1 P4 C61 -145.29(15)
C1 Ru1 P4 C48 -120.90(18)
C81 Ru1 P4 C48 59.24(18)
P2 Ru1 P4 C48 150.95(14)
P3 Ru1 P4 C48 -28.85(14)
C1 Ru1 P4 C67 -8.66(19)
C81 Ru1 P4 C67 171.48(19)
P2 Ru1 P4 C67 -96.81(16)
P3 Ru1 P4 C67 83.39(16)
C8 C3 C4 C5 2.9(6)
C2 C3 C4 C5 -173.2(4)
C3 C4 C5 C6 0.5(6)
C4 C5 C6 N7 -3.4(7)
C4 C5 C6 C9 174.8(4)
C5 C6 N7 C8 2.6(7)
C9 C6 N7 C8 -175.9(4)
C6 N7 C8 C3 1.2(7)
C4 C3 C8 N7 -3.9(6)
C2 C3 C8 N7 172.3(4)
N7 C6 C9 N14 -164.3(4)
C5 C6 C9 N14 17.3(7)
N7 C6 C9 C10 15.5(6)
C5 C6 C9 C10 -162.9(4)
N14 C9 C10 C11 3.9(7)
C6 C9 C10 C11 -176.0(4)
C9 C10 C11 C12 -4.1(7)
C10 C11 C12 C13 2.3(7)
C11 C12 C13 N14 -0.3(6)
C10 C9 N14 C13 -1.7(7)
C6 C9 N14 C13 178.1(4)
C12 C13 N14 C9 0.1(7)
C29 P1 C21 C22 177.9(3)
C23 P1 C21 C22 75.5(3)
Ru1 P1 C21 C22 -54.8(3)
P1 C21 C22 P2 53.8(3)
C41 P2 C22 C21 -156.4(3)
C35 P2 C22 C21 98.9(3)
Ru1 P2 C22 C21 -28.9(3)
C29 P1 C23 C24 137.5(3)
C21 P1 C23 C24 -115.7(4)
Ru1 P1 C23 C24 -1.4(4)
C29 P1 C23 C28 -46.0(4)
C21 P1 C23 C28 60.7(4)
Ru1 P1 C23 C28 175.0(3)
C28 C23 C24 C25 0.0(6)
P1 C23 C24 C25 176.4(3)
C23 C24 C25 C26 0.3(6)
C24 C25 C26 C27 -0.2(7)
C25 C26 C27 C28 -0.2(7)
C26 C27 C28 C23 0.5(7)
C24 C23 C28 C27 -0.4(6)
P1 C23 C28 C27 -177.0(3)
C21 P1 C29 C34 41.4(4)
C23 P1 C29 C34 142.3(3)
Ru1 P1 C29 C34 -75.7(3)
C21 P1 C29 C30 -139.4(3)
C23 P1 C29 C30 -38.6(4)
Ru1 P1 C29 C30 103.5(3)
C34 C29 C30 C31 -0.9(6)
P1 C29 C30 C31 179.9(3)
C29 C30 C31 C32 0.3(7)
C30 C31 C32 C33 0.6(7)
C31 C32 C33 C34 -0.9(7)
C32 C33 C34 C29 0.2(6)
C30 C29 C34 C33 0.6(6)
P1 C29 C34 C33 179.8(3)
C41 P2 C35 C40 114.2(4)
C22 P2 C35 C40 -140.7(4)
Ru1 P2 C35 C40 -20.9(4)
C41 P2 C35 C36 -64.4(4)
C22 P2 C35 C36 40.6(4)
Ru1 P2 C35 C36 160.5(3)
C40 C35 C36 C37 1.6(7)
P2 C35 C36 C37 -179.7(3)
C35 C36 C37 C38 -1.7(7)
C36 C37 C38 C39 0.0(7)
C37 C38 C39 C40 1.7(7)
C38 C39 C40 C35 -1.8(7)
C36 C35 C40 C39 0.2(7)
P2 C35 C40 C39 -178.5(3)
C35 P2 C41 C46 -22.6(4)
C22 P2 C41 C46 -128.2(3)
Ru1 P2 C41 C46 112.5(3)
C35 P2 C41 C42 160.3(3)
C22 P2 C41 C42 54.7(4)
Ru1 P2 C41 C42 -64.7(4)
C46 C41 C42 C43 1.6(6)
P2 C41 C42 C43 178.9(3)
C41 C42 C43 C44 0.4(7)
C42 C43 C44 C45 -1.9(7)
C43 C44 C45 C46 1.5(7)
C44 C45 C46 C41 0.6(7)
C42 C41 C46 C45 -2.1(6)
P2 C41 C46 C45 -179.3(3)
C55 P3 C47 C48 155.4(3)
C49 P3 C47 C48 -99.6(3)
Ru1 P3 C47 C48 27.5(3)
P3 C47 C48 P4 -52.6(3)
C61 P4 C48 C47 -177.8(3)
C67 P4 C48 C47 -74.5(3)
Ru1 P4 C48 C47 54.5(3)
C55 P3 C49 C50 -121.4(4)
C47 P3 C49 C50 134.2(4)
Ru1 P3 C49 C50 14.7(4)
C55 P3 C49 C54 57.1(4)
C47 P3 C49 C54 -47.2(4)
Ru1 P3 C49 C54 -166.7(3)
C54 C49 C50 C51 0.9(7)
P3 C49 C50 C51 179.5(4)
C49 C50 C51 C52 -0.2(7)
C50 C51 C52 C53 -0.3(7)
C51 C52 C53 C54 0.1(7)
C52 C53 C54 C49 0.5(7)
C50 C49 C54 C53 -1.0(7)
P3 C49 C54 C53 -179.6(4)
C49 P3 C55 C60 23.1(4)
C47 P3 C55 C60 128.2(3)
Ru1 P3 C55 C60 -112.4(3)
C49 P3 C55 C56 -158.0(3)
C47 P3 C55 C56 -52.9(4)
Ru1 P3 C55 C56 66.5(4)
C60 C55 C56 C57 -1.6(6)
P3 C55 C56 C57 179.4(4)
C55 C56 C57 C58 0.8(7)
C56 C57 C58 C59 0.5(7)
C57 C58 C59 C60 -1.1(7)
C56 C55 C60 C59 1.1(6)
P3 C55 C60 C59 -180.0(3)
C58 C59 C60 C55 0.2(7)
C48 P4 C61 C62 -44.1(4)
C67 P4 C61 C62 -146.5(3)
Ru1 P4 C61 C62 72.7(3)
C48 P4 C61 C66 134.8(3)
C67 P4 C61 C66 32.4(4)
Ru1 P4 C61 C66 -108.4(3)
C66 C61 C62 C63 0.3(6)
P4 C61 C62 C63 179.2(3)
C61 C62 C63 C64 -1.5(6)
C62 C63 C64 C65 1.2(6)
C63 C64 C65 C66 0.2(6)
C64 C65 C66 C61 -1.4(6)
C62 C61 C66 C65 1.1(6)
P4 C61 C66 C65 -177.8(3)
C61 P4 C67 C72 -135.3(4)
C48 P4 C67 C72 118.7(4)
Ru1 P4 C67 C72 3.8(4)
C61 P4 C67 C68 45.2(4)
C48 P4 C67 C68 -60.9(4)
Ru1 P4 C67 C68 -175.7(3)
C72 C67 C68 C69 0.2(6)
P4 C67 C68 C69 179.8(3)
C67 C68 C69 C70 -0.4(7)
C68 C69 C70 C71 0.1(7)
C69 C70 C71 C72 0.4(7)
C68 C67 C72 C71 0.3(6)
P4 C67 C72 C71 -179.2(3)
C70 C71 C72 C67 -0.6(7)
C88 C83 C84 C85 0.7(8)
C82 C83 C84 C85 -177.7(6)
C83 C84 C85 C86 0.5(11)
C84 C85 C86 C87 -1.0(11)
C85 C86 C87 C88 0.1(9)
C86 C87 C88 C83 1.2(7)
C84 C83 C88 C87 -1.6(6)
C82 C83 C88 C87 176.8(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
1 0.000 -0.019 0.250 415.7 13.3
2 0.000 0.019 0.750 415.9 13.0
3 0.500 0.481 0.250 415.7 13.3
4 0.500 0.519 0.750 415.9 13.0
