#------------------------------------------------------------------------------
#$Date: 2021-12-21 01:55:10 +0200 (Tue, 21 Dec 2021) $
#$Revision: 271549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709120.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_7709120
loop_
_publ_author_name
'Hüttenschmidt, Mareike'
'Lange, Helge'
'Cordero, Miguel A. Argüello'
'Villinger, Alexander'
'Lochbrunner, Stefan'
'Seidel, Wolfram Willy'
_publ_section_title
;
 Development and application of redox-active cyclometallating ligands
 based on W(II) alkyne complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02393D
_journal_year                    2022
_chemical_formula_moiety
'C47 H50 B Br N11 O Ru W +, F6 P +, 1.375(C H2 Cl2)'
_chemical_formula_sum            'C48.38 H52.75 B Br Cl2.75 F6 N11 O P Ru W'
_chemical_formula_weight         1422.36
_chemical_name_systematic
Carbonyl-bromido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}tungsten(II)-(μ-η2-C,C?-κ2-C,N-prop-1-in-1,3-diylpyridine)-bis(2,2?-bipyridine)ruthenium(II)-hexafluorophosphate
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.5669(19)
_cell_length_b                   18.0426(12)
_cell_length_c                   19.5693(10)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.26
_cell_volume                     10792.6(11)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            366456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       needle
_exptl_crystal_F_000             5614
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/diethylether'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
The unit cell contains seven dichloromethane molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         13019
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0151P)²+38.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11322
_reflns_number_total             13019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02393d2.cif
_cod_data_source_block           is_mh402
_cod_database_code               7709120
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.876
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41018(2) 0.21751(2) 0.52912(2) 0.01586(7) Uani 1 1 d . . . . .
W1 W 0.32514(2) 0.03449(2) 0.65631(2) 0.01852(4) Uani 1 1 d . . . . .
O1 O 0.42110(9) -0.00267(17) 0.69563(16) 0.0308(7) Uani 1 1 d . . . . .
B1 B 0.23913(15) -0.0062(3) 0.7528(2) 0.0245(10) Uani 1 1 d . . . . .
H1 H 0.2135 -0.0178 0.7827 0.029 Uiso 1 1 calc R U . A 1
Br1 Br 0.32920(2) -0.04701(3) 0.54959(2) 0.03645(11) Uani 1 1 d . . . . .
N1 N 0.39350(11) 0.13242(18) 0.46671(16) 0.0222(7) Uani 1 1 d . . . . .
N2 N 0.47030(10) 0.17698(19) 0.50419(17) 0.0215(7) Uani 1 1 d . . . . .
N3 N 0.41419(11) 0.29376(18) 0.44733(16) 0.0218(7) Uani 1 1 d . . . . .
N4 N 0.43267(10) 0.31284(17) 0.57756(16) 0.0174(7) Uani 1 1 d . . . . .
N5 N 0.34538(10) 0.25203(19) 0.55898(16) 0.0199(7) Uani 1 1 d . . . . .
N6 N 0.30720(11) -0.0707(2) 0.71171(18) 0.0258(8) Uani 1 1 d . . . . .
N7 N 0.26751(10) -0.0753(2) 0.74388(17) 0.0229(7) Uani 1 1 d . . . . .
N8 N 0.30541(10) 0.07825(19) 0.75555(16) 0.0214(7) Uani 1 1 d . . . . .
N9 N 0.26711(11) 0.05510(19) 0.78556(17) 0.0234(7) Uani 1 1 d . . . . .
N10 N 0.25274(10) 0.0406(2) 0.63366(16) 0.0235(7) Uani 1 1 d D U . . .
N11A N 0.2237(2) 0.0230(14) 0.6849(5) 0.0256(14) Uani 0.536(11) 1 d D U P B 1
C42A C 0.2275(2) 0.0651(7) 0.5817(4) 0.0263(14) Uani 0.536(11) 1 d D U P B 1
C43A C 0.1833(2) 0.0617(6) 0.5985(4) 0.0284(13) Uani 0.536(11) 1 d D U P B 1
C44A C 0.1818(2) 0.0359(6) 0.6644(4) 0.0266(13) Uani 0.536(11) 1 d D U P B 1
C45A C 0.2451(4) 0.0940(9) 0.5157(5) 0.029(3) Uani 0.536(11) 1 d D U P B 1
H45A H 0.2208 0.1085 0.4860 0.043 Uiso 0.536(11) 1 calc R U P B 1
H45B H 0.2637 0.1372 0.5246 0.043 Uiso 0.536(11) 1 calc R U P B 1
H45C H 0.2624 0.0553 0.4933 0.043 Uiso 0.536(11) 1 calc R U P B 1
C46A C 0.1457(3) 0.0799(8) 0.5520(5) 0.045(2) Uani 0.536(11) 1 d D U P B 1
H46A H 0.1569 0.0972 0.5079 0.068 Uiso 0.536(11) 1 calc R U P B 1
H46B H 0.1277 0.0355 0.5450 0.068 Uiso 0.536(11) 1 calc R U P B 1
H46C H 0.1278 0.1190 0.5728 0.068 Uiso 0.536(11) 1 calc R U P B 1
C47A C 0.1429(3) 0.0209(7) 0.7086(5) 0.036(2) Uani 0.536(11) 1 d D U P B 1
H47A H 0.1161 0.0341 0.6838 0.053 Uiso 0.536(11) 1 calc R U P B 1
H47B H 0.1420 -0.0319 0.7205 0.053 Uiso 0.536(11) 1 calc R U P B 1
H47C H 0.1449 0.0505 0.7504 0.053 Uiso 0.536(11) 1 calc R U P B 1
N11B N 0.2227(2) 0.0171(17) 0.6809(6) 0.0261(14) Uani 0.464(11) 1 d D U P B 2
C42B C 0.2311(3) 0.0502(8) 0.5746(4) 0.0264(14) Uani 0.464(11) 1 d D U P B 2
C43B C 0.1872(3) 0.0331(7) 0.5836(5) 0.0281(13) Uani 0.464(11) 1 d D U P B 2
C44B C 0.1828(3) 0.0118(7) 0.6507(5) 0.0278(14) Uani 0.464(11) 1 d D U P B 2
C45B C 0.2515(5) 0.0772(10) 0.5101(6) 0.031(3) Uani 0.464(11) 1 d D U P B 2
H45D H 0.2376 0.0530 0.4710 0.047 Uiso 0.464(11) 1 calc R U P B 2
H45E H 0.2828 0.0654 0.5104 0.047 Uiso 0.464(11) 1 calc R U P B 2
H45F H 0.2477 0.1310 0.5065 0.047 Uiso 0.464(11) 1 calc R U P B 2
C46B C 0.1519(3) 0.0370(8) 0.5304(5) 0.036(2) Uani 0.464(11) 1 d D U P B 2
H46D H 0.1497 -0.0107 0.5067 0.055 Uiso 0.464(11) 1 calc R U P B 2
H46E H 0.1590 0.0760 0.4973 0.055 Uiso 0.464(11) 1 calc R U P B 2
H46F H 0.1238 0.0484 0.5523 0.055 Uiso 0.464(11) 1 calc R U P B 2
C47B C 0.1433(3) -0.0116(8) 0.6905(6) 0.037(2) Uani 0.464(11) 1 d D U P B 2
H47D H 0.1168 0.0053 0.6669 0.056 Uiso 0.464(11) 1 calc R U P B 2
H47E H 0.1444 0.0103 0.7363 0.056 Uiso 0.464(11) 1 calc R U P B 2
H47F H 0.1428 -0.0658 0.6944 0.056 Uiso 0.464(11) 1 calc R U P B 2
C1 C 0.33006(12) 0.1378(2) 0.61807(18) 0.0184(8) Uani 1 1 d . . . . .
C2 C 0.37051(12) 0.1134(2) 0.62646(18) 0.0183(8) Uani 1 1 d . . . . .
C3 C 0.41416(12) 0.1421(2) 0.6130(2) 0.0201(8) Uani 1 1 d . . . . .
H3A H 0.4343 0.1009 0.6018 0.024 Uiso 1 1 calc R U . . .
H3AB H 0.4255 0.1679 0.6540 0.024 Uiso 1 1 calc R U . . .
C4 C 0.38486(13) 0.0099(2) 0.6819(2) 0.0238(9) Uani 1 1 d . . . . .
C5 C 0.35306(15) 0.1189(3) 0.4422(2) 0.0302(10) Uani 1 1 d . . . . .
H5 H 0.3292 0.1468 0.4598 0.036 Uiso 1 1 calc R U . . .
C6 C 0.34476(19) 0.0666(3) 0.3929(2) 0.0452(14) Uani 1 1 d . . . . .
H6 H 0.3158 0.0591 0.3766 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3787(2) 0.0255(3) 0.3676(3) 0.0543(17) Uani 1 1 d . . . . .
H7 H 0.3735 -0.0112 0.3337 0.065 Uiso 1 1 calc R U . . .
C8 C 0.42009(19) 0.0376(3) 0.3917(3) 0.0467(14) Uani 1 1 d . . . . .
H8 H 0.4439 0.0093 0.3746 0.056 Uiso 1 1 calc R U . . .
C9 C 0.42725(15) 0.0918(2) 0.4414(2) 0.0285(10) Uani 1 1 d . . . . .
C10 C 0.47068(14) 0.1143(2) 0.4660(2) 0.0289(10) Uani 1 1 d . . . . .
C11 C 0.50928(17) 0.0772(3) 0.4517(3) 0.0428(13) Uani 1 1 d . . . . .
H11 H 0.5088 0.0337 0.4243 0.051 Uiso 1 1 calc R U . . .
C12 C 0.54827(17) 0.1034(3) 0.4771(3) 0.0477(14) Uani 1 1 d . . . . .
H12 H 0.5749 0.0780 0.4683 0.057 Uiso 1 1 calc R U . . .
C13 C 0.54795(15) 0.1668(3) 0.5152(3) 0.0464(14) Uani 1 1 d . . . . .
H13 H 0.5745 0.1861 0.5331 0.056 Uiso 1 1 calc R U . . .
C14 C 0.50869(14) 0.2029(3) 0.5278(2) 0.0308(10) Uani 1 1 d . . . . .
H14 H 0.5089 0.2472 0.5540 0.037 Uiso 1 1 calc R U . . .
C15 C 0.40593(16) 0.2794(3) 0.3813(2) 0.0328(10) Uani 1 1 d . . . . .
H15 H 0.3934 0.2328 0.3698 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4146(2) 0.3283(3) 0.3295(2) 0.0505(15) Uani 1 1 d . . . . .
H16 H 0.4090 0.3151 0.2834 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4317(2) 0.3965(3) 0.3453(3) 0.0563(17) Uani 1 1 d . . . . .
H17 H 0.4374 0.4317 0.3104 0.068 Uiso 1 1 calc R U . . .
C18 C 0.44036(18) 0.4131(3) 0.4129(2) 0.0409(12) Uani 1 1 d . . . . .
H18 H 0.4520 0.4602 0.4249 0.049 Uiso 1 1 calc R U . . .
C19 C 0.43204(14) 0.3605(2) 0.4631(2) 0.0261(9) Uani 1 1 d . . . . .
C20 C 0.44050(12) 0.3724(2) 0.5364(2) 0.0215(8) Uani 1 1 d . . . . .
C21 C 0.45532(14) 0.4392(2) 0.5622(2) 0.0272(9) Uani 1 1 d . . . . .
H21 H 0.4603 0.4798 0.5324 0.033 Uiso 1 1 calc R U . . .
C22 C 0.46282(14) 0.4466(3) 0.6313(2) 0.0312(10) Uani 1 1 d . . . . .
H22 H 0.4736 0.4918 0.6496 0.037 Uiso 1 1 calc R U . . .
C23 C 0.45436(13) 0.3871(3) 0.6733(2) 0.0286(10) Uani 1 1 d . . . . .
H23 H 0.4591 0.3908 0.7212 0.034 Uiso 1 1 calc R U . . .
C24 C 0.43891(13) 0.3221(2) 0.6452(2) 0.0258(9) Uani 1 1 d . . . . .
H24 H 0.4324 0.2820 0.6749 0.031 Uiso 1 1 calc R U . . .
C25 C 0.33274(14) 0.3221(2) 0.5436(2) 0.0268(9) Uani 1 1 d . . . . .
H25 H 0.3522 0.3522 0.5180 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29308(15) 0.3522(3) 0.5632(2) 0.0351(11) Uani 1 1 d . . . . .
H26 H 0.2861 0.4020 0.5518 0.042 Uiso 1 1 calc R U . . .
C27 C 0.26373(15) 0.3096(3) 0.5993(2) 0.0366(12) Uani 1 1 d . . . . .
H27 H 0.2363 0.3292 0.6130 0.044 Uiso 1 1 calc R U . . .
C28 C 0.27533(14) 0.2377(3) 0.6149(2) 0.0301(10) Uani 1 1 d . . . . .
H28 H 0.2553 0.2068 0.6388 0.036 Uiso 1 1 calc R U . . .
C29 C 0.31595(12) 0.2102(2) 0.59607(19) 0.0204(8) Uani 1 1 d . . . . .
C30 C 0.32562(14) -0.1389(2) 0.7165(2) 0.0312(10) Uani 1 1 d . . . . .
C31 C 0.29720(14) -0.1866(2) 0.7506(2) 0.0299(10) Uani 1 1 d . . . . .
C32 C 0.26116(14) -0.1447(2) 0.7666(2) 0.0274(10) Uani 1 1 d . . . . .
C33 C 0.36987(17) -0.1570(3) 0.6897(4) 0.0636(19) Uani 1 1 d . . . . .
H33A H 0.3725 -0.2108 0.6840 0.095 Uiso 1 1 calc R U . . .
H33B H 0.3921 -0.1396 0.7220 0.095 Uiso 1 1 calc R U . . .
H33C H 0.3741 -0.1325 0.6455 0.095 Uiso 1 1 calc R U . . .
C34 C 0.30409(17) -0.2675(3) 0.7651(3) 0.0434(13) Uani 1 1 d . . . . .
H34A H 0.2757 -0.2922 0.7691 0.065 Uiso 1 1 calc R U . . .
H34B H 0.3203 -0.2731 0.8080 0.065 Uiso 1 1 calc R U . . .
H34C H 0.3208 -0.2899 0.7277 0.065 Uiso 1 1 calc R U . . .
C35 C 0.21982(17) -0.1672(3) 0.8023(3) 0.0449(13) Uani 1 1 d . . . . .
H35A H 0.2187 -0.2213 0.8060 0.067 Uiso 1 1 calc R U . . .
H35B H 0.1945 -0.1497 0.7761 0.067 Uiso 1 1 calc R U . . .
H35C H 0.2192 -0.1453 0.8481 0.067 Uiso 1 1 calc R U . . .
C36 C 0.32314(13) 0.1287(2) 0.7982(2) 0.0234(8) Uani 1 1 d . . . . .
C37 C 0.29665(15) 0.1378(2) 0.8558(2) 0.0297(10) Uani 1 1 d . . . . .
C38 C 0.26191(15) 0.0902(2) 0.8461(2) 0.0303(10) Uani 1 1 d . . . . .
C39 C 0.36483(14) 0.1680(2) 0.7827(2) 0.0294(10) Uani 1 1 d . . . . .
H39A H 0.3758 0.1920 0.8242 0.044 Uiso 1 1 calc R U . . .
H39B H 0.3596 0.2056 0.7475 0.044 Uiso 1 1 calc R U . . .
H39C H 0.3865 0.1323 0.7661 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3047(2) 0.1867(3) 0.9165(2) 0.0434(13) Uani 1 1 d . . . . .
H40A H 0.2768 0.2068 0.9328 0.065 Uiso 1 1 calc R U . . .
H40B H 0.3241 0.2275 0.9033 0.065 Uiso 1 1 calc R U . . .
H40C H 0.3185 0.1577 0.9530 0.065 Uiso 1 1 calc R U . . .
C41 C 0.22260(19) 0.0780(3) 0.8906(3) 0.0504(15) Uani 1 1 d . . . . .
H41A H 0.2233 0.1130 0.9289 0.076 Uiso 1 1 calc R U . . .
H41B H 0.2229 0.0272 0.9082 0.076 Uiso 1 1 calc R U . . .
H41C H 0.1959 0.0860 0.8637 0.076 Uiso 1 1 calc R U . . .
P1 P 0.41115(4) 0.62441(7) 0.37219(6) 0.0278(2) Uani 1 1 d . . . . .
F1 F 0.43971(9) 0.56517(15) 0.33053(13) 0.0357(6) Uani 1 1 d . . . . .
F2 F 0.44968(10) 0.68301(16) 0.36423(16) 0.0481(8) Uani 1 1 d . . . . .
F3 F 0.39028(9) 0.65350(16) 0.30223(14) 0.0425(7) Uani 1 1 d . . . . .
F4 F 0.38342(10) 0.68342(17) 0.41426(15) 0.0512(8) Uani 1 1 d . . . . .
F5 F 0.37310(9) 0.56517(18) 0.37956(16) 0.0500(8) Uani 1 1 d . . . . .
F6 F 0.43246(9) 0.59492(16) 0.44204(13) 0.0424(7) Uani 1 1 d . . . . .
C49 C 0.5024(6) 0.8971(4) 0.2422(7) 0.031(2) Uiso 0.5 1 d . . P C -1
H49A H 0.4817 0.9221 0.2109 0.037 Uiso 0.5 1 calc R U P C -1
H49B H 0.5280 0.9299 0.2488 0.037 Uiso 0.5 1 calc R U P C -1
Cl3 Cl 0.47627(8) 0.88019(17) 0.32316(13) 0.0453(6) Uani 0.5 1 d . . P C -1
Cl4 Cl 0.51904(8) 0.81344(17) 0.20698(14) 0.0494(7) Uani 0.5 1 d . . P C -1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 79.09(14) . . ?
N1 Ru1 N4 169.63(13) . . ?
N2 Ru1 N4 96.18(13) . . ?
N1 Ru1 N3 92.94(13) . . ?
N2 Ru1 N3 89.99(13) . . ?
N4 Ru1 N3 77.75(12) . . ?
N1 Ru1 C3 89.71(14) . . ?
N2 Ru1 C3 84.49(14) . . ?
N4 Ru1 C3 99.07(14) . . ?
N3 Ru1 C3 173.33(13) . . ?
N1 Ru1 N5 98.69(13) . . ?
N2 Ru1 N5 175.50(13) . . ?
N4 Ru1 N5 86.63(12) . . ?
N3 Ru1 N5 94.04(12) . . ?
C3 Ru1 N5 91.61(13) . . ?
C4 W1 C1 103.72(16) . . ?
C4 W1 C2 66.50(16) . . ?
C1 W1 C2 37.75(15) . . ?
C4 W1 N8 96.46(15) . . ?
C1 W1 N8 90.94(14) . . ?
C2 W1 N8 100.80(14) . . ?
C4 W1 N6 84.93(14) . . ?
C1 W1 N6 167.51(14) . . ?
C2 W1 N6 151.31(14) . . ?
N8 W1 N6 79.01(13) . . ?
C4 W1 N10 168.83(15) . . ?
C1 W1 N10 87.44(14) . . ?
C2 W1 N10 124.55(14) . . ?
N8 W1 N10 83.47(12) . . ?
N6 W1 N10 84.09(12) . . ?
C4 W1 Br1 91.93(13) . . ?
C1 W1 Br1 103.02(10) . . ?
C2 W1 Br1 97.61(10) . . ?
N8 W1 Br1 161.55(9) . . ?
N6 W1 Br1 85.42(10) . . ?
N10 W1 Br1 85.14(9) . . ?
N11A B1 N7 111.2(10) . . ?
N11A B1 N9 106.9(9) . . ?
N7 B1 N9 108.6(3) . . ?
N7 B1 N11B 107.5(11) . . ?
N9 B1 N11B 111.2(10) . . ?
N11A B1 H1 110.0 . . ?
N7 B1 H1 110.0 . . ?
N9 B1 H1 110.0 . . ?
C5 N1 C9 117.9(4) . . ?
C5 N1 Ru1 125.6(3) . . ?
C9 N1 Ru1 115.9(3) . . ?
C14 N2 C10 118.2(4) . . ?
C14 N2 Ru1 125.5(3) . . ?
C10 N2 Ru1 116.0(3) . . ?
C15 N3 C19 117.8(4) . . ?
C15 N3 Ru1 126.3(3) . . ?
C19 N3 Ru1 115.4(3) . . ?
C24 N4 C20 117.2(3) . . ?
C24 N4 Ru1 126.7(3) . . ?
C20 N4 Ru1 116.1(2) . . ?
C25 N5 C29 116.1(3) . . ?
C25 N5 Ru1 118.1(3) . . ?
C29 N5 Ru1 125.7(3) . . ?
C30 N6 N7 106.4(3) . . ?
C30 N6 W1 134.1(3) . . ?
N7 N6 W1 119.1(3) . . ?
C32 N7 N6 109.6(3) . . ?
C32 N7 B1 129.8(3) . . ?
N6 N7 B1 120.5(3) . . ?
C36 N8 N9 106.4(3) . . ?
C36 N8 W1 133.2(3) . . ?
N9 N8 W1 120.4(2) . . ?
C38 N9 N8 109.4(3) . . ?
C38 N9 B1 129.5(4) . . ?
N8 N9 B1 120.9(3) . . ?
C42B N10 N11B 106.9(5) . . ?
C42A N10 N11A 104.8(5) . . ?
C42B N10 W1 131.1(4) . . ?
C42A N10 W1 136.3(4) . . ?
N11B N10 W1 120.6(4) . . ?
N11A N10 W1 118.5(4) . . ?
C44A N11A N10 110.6(6) . . ?
C44A N11A B1 128.0(5) . . ?
N10 N11A B1 121.4(6) . . ?
N10 C42A C43A 111.2(5) . . ?
N10 C42A C45A 124.1(7) . . ?
C43A C42A C45A 124.7(7) . . ?
C44A C43A C42A 105.7(5) . . ?
C44A C43A C46A 128.1(7) . . ?
C42A C43A C46A 126.2(7) . . ?
N11A C44A C43A 107.7(5) . . ?
N11A C44A C47A 123.2(6) . . ?
C43A C44A C47A 129.1(6) . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43A C46A H46A 109.5 . . ?
C43A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C43A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44A C47A H47A 109.5 . . ?
C44A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C44A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44B N11B N10 109.3(6) . . ?
C44B N11B B1 131.6(7) . . ?
N10 N11B B1 118.7(6) . . ?
N10 C42B C43B 109.8(6) . . ?
N10 C42B C45B 124.4(8) . . ?
C43B C42B C45B 125.9(8) . . ?
C44B C43B C42B 106.2(6) . . ?
C44B C43B C46B 127.3(7) . . ?
C42B C43B C46B 126.6(7) . . ?
N11B C44B C43B 107.9(6) . . ?
N11B C44B C47B 121.2(7) . . ?
C43B C44B C47B 130.8(7) . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C43B C46B H46D 109.5 . . ?
C43B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C43B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C44B C47B H47D 109.5 . . ?
C44B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C44B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C2 C1 C29 128.2(4) . . ?
C2 C1 W1 73.4(2) . . ?
C29 C1 W1 158.0(3) . . ?
C1 C2 C3 135.7(4) . . ?
C1 C2 W1 68.8(2) . . ?
C3 C2 W1 155.4(3) . . ?
C2 C3 Ru1 108.3(3) . . ?
C2 C3 H3A 110.0 . . ?
Ru1 C3 H3A 110.0 . . ?
C2 C3 H3AB 110.0 . . ?
Ru1 C3 H3AB 110.0 . . ?
H3A C3 H3AB 108.4 . . ?
O1 C4 W1 177.4(4) . . ?
N1 C5 C6 123.0(5) . . ?
N1 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C9 C8 120.8(4) . . ?
N1 C9 C10 114.7(4) . . ?
C8 C9 C10 124.2(4) . . ?
N2 C10 C11 121.4(4) . . ?
N2 C10 C9 113.8(4) . . ?
C11 C10 C9 124.8(4) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N2 C14 C13 122.0(5) . . ?
N2 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N3 C15 C16 123.5(4) . . ?
N3 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N3 C19 C18 121.2(4) . . ?
N3 C19 C20 114.9(3) . . ?
C18 C19 C20 123.9(4) . . ?
N4 C20 C21 121.8(4) . . ?
N4 C20 C19 115.4(3) . . ?
C21 C20 C19 122.7(4) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 123.1(4) . . ?
N4 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N5 C25 C26 123.7(4) . . ?
N5 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.1(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N5 C29 C28 121.9(4) . . ?
N5 C29 C1 117.2(3) . . ?
C28 C29 C1 120.8(4) . . ?
N6 C30 C31 109.6(4) . . ?
N6 C30 C33 123.6(4) . . ?
C31 C30 C33 126.8(4) . . ?
C32 C31 C30 105.6(4) . . ?
C32 C31 C34 127.2(4) . . ?
C30 C31 C34 127.2(4) . . ?
N7 C32 C31 108.8(4) . . ?
N7 C32 C35 121.9(4) . . ?
C31 C32 C35 129.3(4) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 C37 110.3(4) . . ?
N8 C36 C39 122.6(4) . . ?
C37 C36 C39 127.1(4) . . ?
C38 C37 C36 105.1(4) . . ?
C38 C37 C40 127.0(4) . . ?
C36 C37 C40 127.8(4) . . ?
N9 C38 C37 108.8(4) . . ?
N9 C38 C41 122.3(4) . . ?
C37 C38 C41 128.8(4) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F5 P1 F2 179.21(19) . . ?
F5 P1 F4 90.77(18) . . ?
F2 P1 F4 90.02(17) . . ?
F5 P1 F3 90.38(17) . . ?
F2 P1 F3 89.61(17) . . ?
F4 P1 F3 90.62(16) . . ?
F5 P1 F1 89.78(16) . . ?
F2 P1 F1 89.43(16) . . ?
F4 P1 F1 179.13(18) . . ?
F3 P1 F1 90.04(15) . . ?
F5 P1 F6 89.81(17) . . ?
F2 P1 F6 90.18(17) . . ?
F4 P1 F6 89.85(16) . . ?
F3 P1 F6 179.49(18) . . ?
F1 P1 F6 89.49(15) . . ?
Cl4 C49 Cl3 109.4(5) . . ?
Cl4 C49 H49A 109.8 . . ?
Cl3 C49 H49A 109.8 . . ?
Cl4 C49 H49B 109.8 . . ?
Cl3 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.027(3) . ?
Ru1 N2 2.037(3) . ?
Ru1 N4 2.081(3) . ?
Ru1 N3 2.114(3) . ?
Ru1 C3 2.136(4) . ?
Ru1 N5 2.157(3) . ?
W1 C4 1.945(4) . ?
W1 C1 2.015(4) . ?
W1 C2 2.071(4) . ?
W1 N8 2.181(3) . ?
W1 N6 2.254(3) . ?
W1 N10 2.260(3) . ?
W1 Br1 2.5572(5) . ?
O1 C4 1.162(5) . ?
B1 N11A 1.505(9) . ?
B1 N7 1.528(6) . ?
B1 N9 1.538(6) . ?
B1 N11B 1.552(9) . ?
B1 H1 1.0000 . ?
N1 C5 1.349(5) . ?
N1 C9 1.358(5) . ?
N2 C14 1.345(5) . ?
N2 C10 1.356(5) . ?
N3 C15 1.343(5) . ?
N3 C19 1.358(5) . ?
N4 C24 1.347(5) . ?
N4 C20 1.365(5) . ?
N5 C25 1.356(5) . ?
N5 C29 1.380(5) . ?
N6 C30 1.355(6) . ?
N6 N7 1.369(4) . ?
N7 C32 1.343(5) . ?
N8 C36 1.349(5) . ?
N8 N9 1.375(4) . ?
N9 C38 1.352(5) . ?
N10 C42B 1.343(7) . ?
N10 C42A 1.352(7) . ?
N10 N11B 1.369(7) . ?
N10 N11A 1.378(6) . ?
N11A C44A 1.360(8) . ?
C42A C43A 1.391(8) . ?
C42A C45A 1.492(8) . ?
C43A C44A 1.373(8) . ?
C43A C46A 1.504(8) . ?
C44A C47A 1.497(8) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
N11B C44B 1.359(8) . ?
C42B C43B 1.388(8) . ?
C42B C45B 1.491(8) . ?
C43B C44B 1.375(8) . ?
C43B C46B 1.503(8) . ?
C44B C47B 1.498(8) . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C1 C2 1.323(5) . ?
C1 C29 1.442(5) . ?
C2 C3 1.455(5) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C5 C6 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.469(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.375(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.473(6) . ?
C20 C21 1.382(6) . ?
C21 C22 1.379(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C30 C31 1.394(6) . ?
C30 C33 1.487(7) . ?
C31 C32 1.373(6) . ?
C31 C34 1.502(6) . ?
C32 C35 1.500(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(6) . ?
C36 C39 1.490(6) . ?
C37 C38 1.379(6) . ?
C37 C40 1.499(6) . ?
C38 C41 1.500(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P1 F5 1.586(3) . ?
P1 F2 1.590(3) . ?
P1 F4 1.590(3) . ?
P1 F3 1.599(3) . ?
P1 F1 1.603(3) . ?
P1 F6 1.605(3) . ?
C49 Cl4 1.736(9) . ?
C49 Cl3 1.799(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N6 N7 C32 -1.3(5) . . . . ?
W1 N6 N7 C32 172.9(3) . . . . ?
C30 N6 N7 B1 175.4(4) . . . . ?
W1 N6 N7 B1 -10.5(5) . . . . ?
N11A B1 N7 C32 -118.5(7) . . . . ?
N9 B1 N7 C32 124.2(4) . . . . ?
N11B B1 N7 C32 -115.4(7) . . . . ?
N11A B1 N7 N6 65.6(7) . . . . ?
N9 B1 N7 N6 -51.8(5) . . . . ?
N11B B1 N7 N6 68.6(7) . . . . ?
C36 N8 N9 C38 -0.8(4) . . . . ?
W1 N8 N9 C38 -179.6(3) . . . . ?
C36 N8 N9 B1 -176.5(3) . . . . ?
W1 N8 N9 B1 4.7(5) . . . . ?
N11A B1 N9 C38 121.7(7) . . . . ?
N7 B1 N9 C38 -118.2(4) . . . . ?
N11B B1 N9 C38 123.7(8) . . . . ?
N11A B1 N9 N8 -63.6(8) . . . . ?
N7 B1 N9 N8 56.5(5) . . . . ?
N11B B1 N9 N8 -61.5(9) . . . . ?
C42A N10 N11A C44A 1(2) . . . . ?
W1 N10 N11A C44A 174.6(11) . . . . ?
C42A N10 N11A B1 -179.5(15) . . . . ?
W1 N10 N11A B1 -5(2) . . . . ?
N7 B1 N11A C44A 125(2) . . . . ?
N9 B1 N11A C44A -117(2) . . . . ?
N7 B1 N11A N10 -55(2) . . . . ?
N9 B1 N11A N10 63(2) . . . . ?
N11A N10 C42A C43A -1.4(17) . . . . ?
W1 N10 C42A C43A -173.9(6) . . . . ?
N11A N10 C42A C45A 177.0(14) . . . . ?
W1 N10 C42A C45A 4.5(16) . . . . ?
N10 C42A C43A C44A 1.8(12) . . . . ?
C45A C42A C43A C44A -176.6(11) . . . . ?
N10 C42A C43A C46A -176.0(10) . . . . ?
C45A C42A C43A C46A 5.6(18) . . . . ?
N10 N11A C44A C43A 1(2) . . . . ?
B1 N11A C44A C43A -179.5(19) . . . . ?
N10 N11A C44A C47A 178.9(12) . . . . ?
B1 N11A C44A C47A -1(3) . . . . ?
C42A C43A C44A N11A -1.4(14) . . . . ?
C46A C43A C44A N11A 176.4(14) . . . . ?
C42A C43A C44A C47A -179.6(10) . . . . ?
C46A C43A C44A C47A -1.9(17) . . . . ?
C42B N10 N11B C44B 1(3) . . . . ?
W1 N10 N11B C44B -167.4(12) . . . . ?
C42B N10 N11B B1 174.0(16) . . . . ?
W1 N10 N11B B1 6(3) . . . . ?
N7 B1 N11B C44B 106(3) . . . . ?
N9 B1 N11B C44B -135(3) . . . . ?
N7 B1 N11B N10 -65(2) . . . . ?
N9 B1 N11B N10 53(2) . . . . ?
N11B N10 C42B C43B 0(2) . . . . ?
W1 N10 C42B C43B 166.2(7) . . . . ?
N11B N10 C42B C45B 178.5(17) . . . . ?
W1 N10 C42B C45B -15.3(18) . . . . ?
N10 C42B C43B C44B -0.6(14) . . . . ?
C45B C42B C43B C44B -179.0(13) . . . . ?
N10 C42B C43B C46B 179.6(11) . . . . ?
C45B C42B C43B C46B 1(2) . . . . ?
N10 N11B C44B C43B -1(2) . . . . ?
B1 N11B C44B C43B -173(2) . . . . ?
N10 N11B C44B C47B -179.0(14) . . . . ?
B1 N11B C44B C47B 9(4) . . . . ?
C42B C43B C44B N11B 0.9(17) . . . . ?
C46B C43B C44B N11B -179.3(17) . . . . ?
C42B C43B C44B C47B 178.8(12) . . . . ?
C46B C43B C44B C47B -1(2) . . . . ?
C29 C1 C2 C3 -6.4(8) . . . . ?
W1 C1 C2 C3 177.8(5) . . . . ?
C29 C1 C2 W1 175.8(4) . . . . ?
C1 C2 C3 Ru1 -28.0(6) . . . . ?
W1 C2 C3 Ru1 147.0(6) . . . . ?
C9 N1 C5 C6 -0.4(6) . . . . ?
Ru1 N1 C5 C6 170.9(3) . . . . ?
N1 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C5 N1 C9 C8 -0.2(6) . . . . ?
Ru1 N1 C9 C8 -172.3(3) . . . . ?
C5 N1 C9 C10 174.7(4) . . . . ?
Ru1 N1 C9 C10 2.6(5) . . . . ?
C7 C8 C9 N1 0.5(7) . . . . ?
C7 C8 C9 C10 -174.0(5) . . . . ?
C14 N2 C10 C11 0.3(6) . . . . ?
Ru1 N2 C10 C11 -173.3(3) . . . . ?
C14 N2 C10 C9 -178.6(4) . . . . ?
Ru1 N2 C10 C9 7.8(5) . . . . ?
N1 C9 C10 N2 -6.8(5) . . . . ?
C8 C9 C10 N2 168.0(4) . . . . ?
N1 C9 C10 C11 174.4(4) . . . . ?
C8 C9 C10 C11 -10.9(7) . . . . ?
N2 C10 C11 C12 0.8(7) . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C10 N2 C14 C13 -1.1(6) . . . . ?
Ru1 N2 C14 C13 171.9(4) . . . . ?
C12 C13 C14 N2 0.8(8) . . . . ?
C19 N3 C15 C16 0.2(7) . . . . ?
Ru1 N3 C15 C16 -171.0(4) . . . . ?
N3 C15 C16 C17 -1.7(9) . . . . ?
C15 C16 C17 C18 1.4(10) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C15 N3 C19 C18 1.8(7) . . . . ?
Ru1 N3 C19 C18 173.9(4) . . . . ?
C15 N3 C19 C20 -179.6(4) . . . . ?
Ru1 N3 C19 C20 -7.5(5) . . . . ?
C17 C18 C19 N3 -2.1(8) . . . . ?
C17 C18 C19 C20 179.4(5) . . . . ?
C24 N4 C20 C21 1.7(6) . . . . ?
Ru1 N4 C20 C21 179.7(3) . . . . ?
C24 N4 C20 C19 -178.3(3) . . . . ?
Ru1 N4 C20 C19 -0.3(4) . . . . ?
N3 C19 C20 N4 5.2(5) . . . . ?
C18 C19 C20 N4 -176.3(4) . . . . ?
N3 C19 C20 C21 -174.8(4) . . . . ?
C18 C19 C20 C21 3.8(7) . . . . ?
N4 C20 C21 C22 0.4(6) . . . . ?
C19 C20 C21 C22 -179.7(4) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C20 N4 C24 C23 -2.8(6) . . . . ?
Ru1 N4 C24 C23 179.4(3) . . . . ?
C22 C23 C24 N4 1.9(6) . . . . ?
C29 N5 C25 C26 0.2(6) . . . . ?
Ru1 N5 C25 C26 -176.3(3) . . . . ?
N5 C25 C26 C27 -1.2(7) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C25 N5 C29 C28 1.7(6) . . . . ?
Ru1 N5 C29 C28 177.9(3) . . . . ?
C25 N5 C29 C1 -174.8(3) . . . . ?
Ru1 N5 C29 C1 1.4(5) . . . . ?
C27 C28 C29 N5 -2.6(6) . . . . ?
C27 C28 C29 C1 173.8(4) . . . . ?
C2 C1 C29 N5 22.7(6) . . . . ?
W1 C1 C29 N5 -168.0(6) . . . . ?
C2 C1 C29 C28 -153.9(4) . . . . ?
W1 C1 C29 C28 15.4(10) . . . . ?
N7 N6 C30 C31 1.1(5) . . . . ?
W1 N6 C30 C31 -171.8(3) . . . . ?
N7 N6 C30 C33 -178.0(5) . . . . ?
W1 N6 C30 C33 9.2(8) . . . . ?
N6 C30 C31 C32 -0.5(5) . . . . ?
C33 C30 C31 C32 178.5(5) . . . . ?
N6 C30 C31 C34 178.1(4) . . . . ?
C33 C30 C31 C34 -2.9(9) . . . . ?
N6 N7 C32 C31 1.0(5) . . . . ?
B1 N7 C32 C31 -175.3(4) . . . . ?
N6 N7 C32 C35 -178.2(4) . . . . ?
B1 N7 C32 C35 5.6(7) . . . . ?
C30 C31 C32 N7 -0.3(5) . . . . ?
C34 C31 C32 N7 -178.9(4) . . . . ?
C30 C31 C32 C35 178.7(5) . . . . ?
C34 C31 C32 C35 0.1(8) . . . . ?
N9 N8 C36 C37 0.4(4) . . . . ?
W1 N8 C36 C37 178.9(3) . . . . ?
N9 N8 C36 C39 -178.7(4) . . . . ?
W1 N8 C36 C39 -0.2(6) . . . . ?
N8 C36 C37 C38 0.2(5) . . . . ?
C39 C36 C37 C38 179.2(4) . . . . ?
N8 C36 C37 C40 178.3(4) . . . . ?
C39 C36 C37 C40 -2.7(7) . . . . ?
N8 N9 C38 C37 0.9(5) . . . . ?
B1 N9 C38 C37 176.2(4) . . . . ?
N8 N9 C38 C41 178.6(4) . . . . ?
B1 N9 C38 C41 -6.2(7) . . . . ?
C36 C37 C38 N9 -0.7(5) . . . . ?
C40 C37 C38 N9 -178.8(4) . . . . ?
C36 C37 C38 C41 -178.1(5) . . . . ?
C40 C37 C38 C41 3.8(8) . . . . ?
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 0.500 0.263 0.250 282 89 ' '
2 0.000 0.237 0.750 282 89 ' '
3 0.000 0.763 0.250 282 89 ' '
4 0.500 0.737 0.750 282 89 ' '
