#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:12:16 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700058.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_7700058
loop_
_publ_author_name
'Su, Shao-Dong'
'Zhu, Xiao-Quan'
'Zhang, Lin-Tao'
'Yang, Yu-Ying'
'Wen, Yue-Hong'
'Wu, Xin-Tao'
'Yang, Song-Qiu'
'Sheng, Tian-Lu'
_publ_section_title
;
 The MMCT excited state of a localized mixed valence cyanido-bridged
 RuII-Ru-RuII complex.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9303
_journal_page_last               9309
_journal_paper_doi               10.1039/c9dt01503e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C100.6 H103.2 Cl1.2 F12 N10 P6 Ru4'
_chemical_formula_weight         2312.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-05-19 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.458(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.640(6)
_cell_length_b                   22.121(4)
_cell_length_c                   21.051(5)
_cell_measurement_reflns_used    13478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1619
_cell_volume                     11377(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38575
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.171
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             4685
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.312
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0050P)²+112.2112P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7933
_reflns_number_total             9979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01503e2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700056--7700059.cif.
;
_cod_original_formula_sum        'C100.60 H103.20 Cl1.20 F12 N10 P6 Ru4'
_cod_database_code               7700058
_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.
;
_shelxl_version_number           2013-2
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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
Ru2 Ru 0.12943(2) 0.26212(2) 0.06989(2) 0.04497(13) Uani 1 1 d . . . . .
Ru1 Ru 0.02428(2) 0.25568(2) 0.22014(2) 0.04113(12) Uani 1 1 d . . . . .
P1 P 0.09201(6) 0.17355(7) 0.01152(8) 0.0545(4) Uani 1 1 d . . . . .
P2 P 0.19250(6) 0.20070(7) 0.16116(8) 0.0476(3) Uani 1 1 d . . . . .
N1 N 0.06963(18) 0.2548(2) 0.1589(2) 0.0511(11) Uani 1 1 d . . . . .
N2 N 0.08129(16) 0.20120(19) 0.3039(2) 0.0438(10) Uani 1 1 d . . . . .
N3 N 0.06557(18) 0.3305(2) 0.2799(2) 0.0479(10) Uani 1 1 d . . . . .
N4 N -0.03550(18) 0.3101(2) 0.1405(2) 0.0488(11) Uani 1 1 d . . . . .
N5 N -0.01857(17) 0.17983(18) 0.1632(2) 0.0428(10) Uani 1 1 d . . . . .
C1 C 0.0901(2) 0.2560(2) 0.1258(2) 0.0414(11) Uani 1 1 d . . . . .
C14 C 0.1210(3) 0.1092(3) 0.0769(3) 0.0656(16) Uani 1 1 d . . . . .
H14A H 0.0915 0.0841 0.0719 0.079 Uiso 1 1 calc R U . . .
H14B H 0.1434 0.0848 0.0648 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1563(2) 0.1320(3) 0.1586(3) 0.0557(14) Uani 1 1 d . . . . .
H15A H 0.1824 0.1011 0.1892 0.067 Uiso 1 1 calc R U . . .
H15B H 0.1330 0.1402 0.1783 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2513(2) 0.1746(3) 0.1572(3) 0.0593(15) Uani 1 1 d . . . . .
C17 C 0.2608(3) 0.1132(3) 0.1509(4) 0.0779(19) Uani 1 1 d . . . . .
H17A H 0.2367 0.0841 0.1490 0.093 Uiso 1 1 calc R U . . .
C18 C 0.3065(3) 0.0958(4) 0.1474(4) 0.094(2) Uani 1 1 d . . . . .
H18A H 0.3121 0.0551 0.1424 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3430(4) 0.1379(4) 0.1513(5) 0.101(3) Uani 1 1 d . U . . .
H19A H 0.3732 0.1257 0.1489 0.121 Uiso 1 1 calc R U . . .
C20 C 0.3352(4) 0.1980(4) 0.1588(5) 0.111(3) Uani 1 1 d . . . . .
H20A H 0.3605 0.2264 0.1629 0.133 Uiso 1 1 calc R U . . .
C21 C 0.2885(3) 0.2167(3) 0.1604(4) 0.080(2) Uani 1 1 d . . . . .
H21A H 0.2827 0.2577 0.1636 0.095 Uiso 1 1 calc R U . . .
C22 C 0.2269(2) 0.2264(3) 0.2581(3) 0.0523(13) Uani 1 1 d . . . . .
C23 C 0.2587(3) 0.1862(3) 0.3161(3) 0.0734(18) Uani 1 1 d . . . . .
H23A H 0.2626 0.1463 0.3060 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2845(3) 0.2066(4) 0.3894(4) 0.091(2) Uani 1 1 d . . . . .
H24A H 0.3044 0.1796 0.4283 0.109 Uiso 1 1 calc R U . . .
C25 C 0.2809(3) 0.2657(4) 0.4048(4) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.2989 0.2788 0.4539 0.113 Uiso 1 1 calc R U . . .
C26 C 0.2507(3) 0.3062(4) 0.3476(4) 0.086(2) Uani 1 1 d . . . . .
H26A H 0.2481 0.3464 0.3582 0.103 Uiso 1 1 calc R U . . .
C27 C 0.2241(2) 0.2862(3) 0.2740(3) 0.0624(15) Uani 1 1 d . . . . .
H27A H 0.2044 0.3135 0.2354 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1691(3) 0.3071(3) 0.0151(4) 0.0702(18) Uani 1 1 d . . . . .
H28A H 0.1948 0.2886 0.0035 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1115(3) 0.3107(3) -0.0326(4) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.0904 0.2944 -0.0833 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0896(3) 0.3445(3) 0.0028(4) 0.0691(17) Uani 1 1 d . . . . .
H30A H 0.0512 0.3562 -0.0189 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1342(3) 0.3640(3) 0.0717(4) 0.0708(18) Uani 1 1 d . . . . .
H31A H 0.1321 0.3908 0.1073 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1824(3) 0.3410(3) 0.0784(4) 0.0684(17) Uani 1 1 d . . . . .
H32A H 0.2196 0.3487 0.1202 0.082 Uiso 1 1 calc R U . . .
C33 C 0.1381(2) 0.2016(3) 0.3224(3) 0.0634(16) Uani 1 1 d . . . . .
H33A H 0.1622 0.1965 0.3751 0.095 Uiso 1 1 calc R U . . .
H33B H 0.1459 0.2394 0.3073 0.095 Uiso 1 1 calc R U . . .
H33C H 0.1437 0.1690 0.2968 0.095 Uiso 1 1 calc R U . . .
C34 C 0.0907(3) 0.3721(3) 0.2519(3) 0.0665(17) Uani 1 1 d . . . . .
H34A H 0.0984 0.4100 0.2778 0.100 Uiso 1 1 calc R U . . .
H34B H 0.0660 0.3787 0.1996 0.100 Uiso 1 1 calc R U . . .
H34C H 0.1242 0.3549 0.2600 0.100 Uiso 1 1 calc R U . . .
C35 C -0.0450(3) 0.3135(3) 0.0646(3) 0.0704(18) Uani 1 1 d . . . . .
H35A H -0.0810 0.3292 0.0312 0.106 Uiso 1 1 calc R U . . .
H35B H -0.0420 0.2738 0.0487 0.106 Uiso 1 1 calc R U . . .
H35C H -0.0182 0.3396 0.0647 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0674(2) 0.3428(2) 0.1566(3) 0.0485(12) Uani 1 1 d . . . . .
C43 C 0.0059(2) 0.1365(3) 0.1358(3) 0.0610(15) Uani 1 1 d . . . . .
H43A H -0.0137 0.0989 0.1240 0.091 Uiso 1 1 calc R U . . .
H43B H 0.0435 0.1298 0.1736 0.091 Uiso 1 1 calc R U . . .
H43C H 0.0037 0.1524 0.0919 0.091 Uiso 1 1 calc R U . . .
C44 C -0.0663(2) 0.1679(2) 0.1571(3) 0.0450(12) Uani 1 1 d . . . . .
C45 C -0.1020(2) 0.1176(2) 0.1085(3) 0.0520(13) Uani 1 1 d . . . . .
C46 C -0.1215(3) 0.1183(3) 0.0327(3) 0.0676(17) Uani 1 1 d . . . . .
H46A H -0.1125 0.1500 0.0119 0.081 Uiso 1 1 calc R U . . .
C47 C -0.1547(3) 0.0710(4) -0.0122(4) 0.088(2) Uani 1 1 d . . . . .
H47A H -0.1676 0.0710 -0.0629 0.106 Uiso 1 1 calc R U . . .
C48 C -0.1681(3) 0.0250(4) 0.0181(6) 0.098(3) Uani 1 1 d . . . . .
H48A H -0.1903 -0.0062 -0.0122 0.118 Uiso 1 1 calc R U . . .
C49 C -0.1492(3) 0.0243(3) 0.0927(5) 0.099(3) Uani 1 1 d . . . . .
H49A H -0.1585 -0.0072 0.1132 0.119 Uiso 1 1 calc R U . . .
C50 C -0.1163(3) 0.0706(3) 0.1370(4) 0.0770(19) Uani 1 1 d . . . . .
H50A H -0.1035 0.0699 0.1877 0.092 Uiso 1 1 calc R U . . .
P3A P 0.26794(9) 0.47022(8) 0.23247(10) 0.0795(6) Uani 0.5 1 d D . P A 1
F1A F 0.3216(5) 0.4948(10) 0.2378(10) 0.143(4) Uani 0.5 1 d D . P A 1
F2A F 0.2941(8) 0.4835(9) 0.3172(5) 0.115(5) Uani 0.5 1 d D . P A 1
F3A F 0.2424(8) 0.460(2) 0.1460(7) 0.123(5) Uani 0.5 1 d D . P A 1
F4A F 0.2897(7) 0.4035(5) 0.245(2) 0.108(7) Uani 0.5 1 d D . P A 1
F5A F 0.2137(5) 0.4460(8) 0.2256(11) 0.128(7) Uani 0.5 1 d D . P A 1
F6A F 0.2435(11) 0.5358(6) 0.219(3) 0.136(6) Uani 0.5 1 d D . P A 1
C2A C 0.1009(11) 0.1531(15) -0.0597(17) 0.073(9) Uani 0.5 1 d D . P B 1
C3A C 0.1536(12) 0.1510(14) -0.0461(18) 0.073(10) Uani 0.5 1 d D . P B 1
H3AA H 0.1817 0.1592 0.0024 0.088 Uiso 0.5 1 calc R U P B 1
C4A C 0.1689(14) 0.1379(16) -0.0976(14) 0.063(9) Uani 0.5 1 d D . P B 1
H4AA H 0.2062 0.1369 -0.0805 0.075 Uiso 0.5 1 calc R U P B 1
C5A C 0.1328(9) 0.1263(15) -0.1722(14) 0.069(7) Uani 0.5 1 d D . P B 1
H5AA H 0.1426 0.1193 -0.2073 0.083 Uiso 0.5 1 calc R U P B 1
C6A C 0.0797(9) 0.1269(8) -0.1866(12) 0.086(4) Uani 0.5 1 d D . P B 1
H6AA H 0.0516 0.1173 -0.2346 0.104 Uiso 0.5 1 calc R U P B 1
C7A C 0.0655(15) 0.1407(14) -0.1345(15) 0.088(8) Uani 0.5 1 d D . P B 1
H7AA H 0.0283 0.1416 -0.1516 0.105 Uiso 0.5 1 calc R U P B 1
C8A C 0.0133(11) 0.1722(9) -0.0419(17) 0.053(4) Uani 0.5 1 d D . P B 1
C9A C -0.0120(9) 0.1160(13) -0.0653(16) 0.085(6) Uani 0.5 1 d D . P B 1
H9AA H 0.0090 0.0810 -0.0528 0.102 Uiso 0.5 1 calc R U P B 1
C10A C -0.0689(8) 0.1127(8) -0.1076(13) 0.081(4) Uani 0.5 1 d D . P B 1
H10A H -0.0863 0.0755 -0.1242 0.097 Uiso 0.5 1 calc R U P B 1
C11A C -0.0993(8) 0.1653(6) -0.1247(12) 0.077(4) Uani 0.5 1 d D . P B 1
H11A H -0.1373 0.1635 -0.1518 0.093 Uiso 0.5 1 calc R U P B 1
C12A C -0.0734(9) 0.2205(7) -0.1018(13) 0.077(4) Uani 0.5 1 d D . P B 1
H12A H -0.0944 0.2556 -0.1152 0.092 Uiso 0.5 1 calc R U P B 1
C13A C -0.0167(9) 0.2250(11) -0.059(2) 0.071(7) Uani 0.5 1 d D . P B 1
H13A H 0.0004 0.2623 -0.0430 0.085 Uiso 0.5 1 calc R U P B 1
C37A C -0.0972(7) 0.3980(8) 0.1106(12) 0.045(4) Uani 0.5 1 d D . P C 1
C38A C -0.1534(6) 0.3942(8) 0.0652(10) 0.073(4) Uani 0.5 1 d D . P C 1
H38A H -0.1711 0.3592 0.0660 0.088 Uiso 0.5 1 calc R U P C 1
C39A C -0.1845(8) 0.4420(8) 0.0178(12) 0.109(5) Uani 0.5 1 d D . P C 1
H39A H -0.2223 0.4392 -0.0132 0.130 Uiso 0.5 1 calc R U P C 1
C40A C -0.1563(7) 0.4937(8) 0.0190(11) 0.094(4) Uani 0.5 1 d D . P C 1
H40A H -0.1758 0.5254 -0.0130 0.113 Uiso 0.5 1 calc R U P C 1
C41A C -0.1000(7) 0.4994(8) 0.0668(12) 0.113(5) Uani 0.5 1 d D . P C 1
H41A H -0.0824 0.5357 0.0700 0.136 Uiso 0.5 1 calc R U P C 1
C42A C -0.0706(7) 0.4499(7) 0.1096(11) 0.079(5) Uani 0.5 1 d D . P C 1
H42A H -0.0326 0.4516 0.1379 0.094 Uiso 0.5 1 calc R U P C 1
Cl2A Cl 0.0634(10) 0.5012(12) 0.1235(12) 0.119(5) Uani 0.15 1 d D . P D 1
C51A C 0.1081(15) 0.5533(12) 0.122(3) 0.068(9) Uani 0.15 1 d D . P D 1
H51G H 0.1109 0.5477 0.0787 0.081 Uiso 0.15 1 calc R U P D 1
H51F H 0.1443 0.5494 0.1665 0.081 Uiso 0.15 1 calc R U P D 1
Cl1A Cl 0.0806(6) 0.6220(10) 0.1202(12) 0.081(3) Uani 0.15 1 d D U P D 1
P3B P 0.26794(9) 0.47022(8) 0.23247(10) 0.0795(6) Uani 0.5 1 d D . P E 2
F1B F 0.3295(4) 0.4896(10) 0.2649(10) 0.143(4) Uani 0.5 1 d D U P E 2
F2B F 0.2751(9) 0.4802(15) 0.3102(7) 0.202(13) Uani 0.5 1 d D . P E 2
F3B F 0.2639(8) 0.457(2) 0.1554(8) 0.123(5) Uani 0.5 1 d D U P E 2
F4B F 0.2867(10) 0.4027(5) 0.256(2) 0.139(11) Uani 0.5 1 d D . P E 2
F5B F 0.2073(4) 0.4499(8) 0.1974(11) 0.141(8) Uani 0.5 1 d D U P E 2
F6B F 0.2486(11) 0.5371(6) 0.208(3) 0.136(6) Uani 0.5 1 d D U P E 2
C2B C 0.1107(10) 0.1578(11) -0.0615(14) 0.041(4) Uani 0.5 1 d D U P B 2
C3B C 0.1635(10) 0.1438(12) -0.042(2) 0.049(6) Uani 0.5 1 d D . P B 2
H3BA H 0.1900 0.1399 0.0078 0.059 Uiso 0.5 1 calc R U P B 2
C4B C 0.1792(16) 0.1353(18) -0.0946(17) 0.077(11) Uani 0.5 1 d D . P B 2
H4BA H 0.2144 0.1250 -0.0823 0.092 Uiso 0.5 1 calc R U P B 2
C5B C 0.1359(10) 0.1442(15) -0.166(2) 0.101(13) Uani 0.5 1 d D . P B 2
H5BA H 0.1441 0.1400 -0.2036 0.121 Uiso 0.5 1 calc R U P B 2
C6B C 0.0820(9) 0.1584(8) -0.1907(11) 0.086(4) Uani 0.5 1 d D U P B 2
H6BA H 0.0556 0.1627 -0.2410 0.104 Uiso 0.5 1 calc R U P B 2
C7B C 0.0699(14) 0.1658(14) -0.1354(13) 0.088(8) Uani 0.5 1 d D . P B 2
H7BA H 0.0346 0.1761 -0.1479 0.105 Uiso 0.5 1 calc R U P B 2
C8B C 0.0222(11) 0.1564(9) -0.0332(17) 0.053(4) Uani 0.5 1 d D U P B 2
C9B C -0.0016(9) 0.0997(13) -0.0560(17) 0.085(6) Uani 0.5 1 d D . P B 2
H9BA H 0.0215 0.0665 -0.0436 0.102 Uiso 0.5 1 calc R U P B 2
C10B C -0.0578(8) 0.0891(8) -0.0961(13) 0.081(4) Uani 0.5 1 d D U P B 2
H10B H -0.0717 0.0501 -0.1092 0.097 Uiso 0.5 1 calc R U P B 2
C11B C -0.0923(8) 0.1387(6) -0.1159(12) 0.077(4) Uani 0.5 1 d D U P B 2
H11B H -0.1300 0.1334 -0.1449 0.093 Uiso 0.5 1 calc R U P B 2
C12B C -0.0709(9) 0.1957(7) -0.0928(13) 0.077(4) Uani 0.5 1 d D U P B 2
H12B H -0.0941 0.2286 -0.1040 0.092 Uiso 0.5 1 calc R U P B 2
C13B C -0.0144(8) 0.2040(10) -0.0525(18) 0.059(6) Uani 0.5 1 d D . P B 2
H13B H -0.0006 0.2429 -0.0379 0.071 Uiso 0.5 1 calc R U P B 2
C37B C -0.1092(7) 0.3840(9) 0.1038(14) 0.049(5) Uani 0.5 1 d D U P C 2
C38B C -0.1649(6) 0.3742(8) 0.0691(10) 0.073(4) Uani 0.5 1 d D U P C 2
H38B H -0.1774 0.3384 0.0784 0.088 Uiso 0.5 1 calc R U P C 2
C39B C -0.2032(8) 0.4169(7) 0.0203(11) 0.109(5) Uani 0.5 1 d D U P C 2
H39B H -0.2407 0.4105 -0.0035 0.130 Uiso 0.5 1 calc R U P C 2
C40B C -0.1812(7) 0.4699(9) 0.0100(11) 0.094(4) Uani 0.5 1 d D U P C 2
H40B H -0.2059 0.4983 -0.0230 0.113 Uiso 0.5 1 calc R U P C 2
C41B C -0.1259(7) 0.4842(9) 0.0440(13) 0.113(5) Uani 0.5 1 d D U P C 2
H41B H -0.1132 0.5207 0.0368 0.136 Uiso 0.5 1 calc R U P C 2
C42B C -0.0913(8) 0.4382(9) 0.0902(12) 0.087(7) Uani 0.5 1 d D U P C 2
H42B H -0.0538 0.4443 0.1135 0.105 Uiso 0.5 1 calc R U P C 2
Cl2B Cl 0.0502(10) 0.5023(12) 0.0792(12) 0.119(5) Uani 0.15 1 d D U P F 2
C51B C 0.1041(15) 0.5462(12) 0.1441(19) 0.068(9) Uani 0.15 1 d D U P F 2
H51D H 0.1062 0.5421 0.1914 0.081 Uiso 0.15 1 calc R U P F 2
H51E H 0.1377 0.5298 0.1505 0.081 Uiso 0.15 1 calc R U P F 2
Cl1B Cl 0.1018(6) 0.6216(10) 0.1247(12) 0.081(3) Uani 0.15 1 d D U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 Ru2 C29 133.3(2) . .
C1 Ru2 C30 99.7(2) . .
C29 Ru2 C30 37.1(2) . .
C1 Ru2 C28 157.4(2) . .
C29 Ru2 C28 37.1(2) . .
C30 Ru2 C28 62.4(2) . .
C1 Ru2 C31 96.0(2) . .
C29 Ru2 C31 60.9(3) . .
C30 Ru2 C31 36.7(2) . .
C28 Ru2 C31 61.4(2) . .
C1 Ru2 C32 124.3(2) . .
C29 Ru2 C32 60.5(3) . .
C30 Ru2 C32 61.1(2) . .
C28 Ru2 C32 36.3(2) . .
C31 Ru2 C32 36.3(2) . .
C1 Ru2 P1 90.45(15) . .
C29 Ru2 P1 95.0(2) . .
C30 Ru2 P1 115.13(19) . .
C28 Ru2 P1 109.29(18) . .
C31 Ru2 P1 151.75(19) . .
C32 Ru2 P1 145.16(17) . .
C1 Ru2 P2 84.58(14) . .
C29 Ru2 P2 142.2(2) . .
C30 Ru2 P2 160.81(19) . .
C28 Ru2 P2 108.00(19) . .
C31 Ru2 P2 124.59(19) . .
C32 Ru2 P2 100.96(18) . .
P1 Ru2 P2 83.33(6) . .
N3 Ru1 N4 89.73(18) . .
N3 Ru1 N5 177.44(15) . .
N4 Ru1 N5 90.76(17) . .
N3 Ru1 N2 90.07(17) . .
N4 Ru1 N2 175.93(15) . .
N5 Ru1 N2 89.26(17) . .
N3 Ru1 N1 92.18(16) . .
N4 Ru1 N1 91.27(16) . .
N5 Ru1 N1 90.32(16) . .
N2 Ru1 N1 92.80(15) . .
N3 Ru1 Ru1 89.11(11) . 2
N4 Ru1 Ru1 87.80(11) . 2
N5 Ru1 Ru1 88.39(10) . 2
N2 Ru1 Ru1 88.13(11) . 2
N1 Ru1 Ru1 178.41(12) . 2
C2A P1 C14 103.7(12) . .
C8B P1 C14 100.1(8) . .
C8B P1 C2B 104.4(14) . .
C14 P1 C2B 104.7(8) . .
C2A P1 C8A 98.5(14) . .
C14 P1 C8A 110.9(8) . .
C2A P1 Ru2 117.4(10) . .
C8B P1 Ru2 124.3(7) . .
C14 P1 Ru2 111.1(2) . .
C2B P1 Ru2 110.1(7) . .
C8A P1 Ru2 114.2(7) . .
C16 P2 C15 105.0(3) . .
C16 P2 C22 100.2(3) . .
C15 P2 C22 104.9(2) . .
C16 P2 Ru2 119.75(18) . .
C15 P2 Ru2 106.5(2) . .
C22 P2 Ru2 118.9(2) . .
C1 N1 Ru1 176.6(4) . .
C44 N2 C33 120.8(4) 2 .
C44 N2 Ru1 119.1(3) 2 .
C33 N2 Ru1 120.0(3) . .
C36 N3 C34 120.1(5) 2 .
C36 N3 Ru1 119.2(4) 2 .
C34 N3 Ru1 120.6(3) . .
C36 N4 C35 118.8(4) . .
C36 N4 Ru1 120.0(3) . .
C35 N4 Ru1 121.2(3) . .
C44 N5 C43 120.5(4) . .
C44 N5 Ru1 119.2(3) . .
C43 N5 Ru1 120.0(3) . .
N1 C1 Ru2 176.8(5) . .
C15 C14 P1 110.8(4) . .
C15 C14 H14A 109.5 . .
P1 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
P1 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C15 P2 109.5(4) . .
C14 C15 H15A 109.8 . .
P2 C15 H15A 109.8 . .
C14 C15 H15B 109.8 . .
P2 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
C21 C16 C17 118.2(6) . .
C21 C16 P2 119.2(5) . .
C17 C16 P2 122.7(5) . .
C16 C17 C18 120.2(7) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C19 C18 C17 120.9(8) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C20 C19 C18 120.0(8) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C21 120.1(8) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C16 C21 C20 120.7(7) . .
C16 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C27 C22 C23 119.6(6) . .
C27 C22 P2 120.1(4) . .
C23 C22 P2 120.2(5) . .
C22 C23 C24 119.3(7) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C25 C24 C23 120.8(7) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C25 C26 120.3(7) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C25 C26 C27 119.6(7) . .
C25 C26 H26A 120.2 . .
C27 C26 H26A 120.2 . .
C22 C27 C26 120.4(6) . .
C22 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C32 C28 C29 106.5(6) . .
C32 C28 Ru2 72.9(3) . .
C29 C28 Ru2 70.9(3) . .
C32 C28 H28A 126.6 . .
C29 C28 H28A 126.6 . .
Ru2 C28 H28A 126.6 . .
C30 C29 C28 109.1(6) . .
C30 C29 Ru2 71.6(3) . .
C28 C29 Ru2 71.9(3) . .
C30 C29 H29A 125.4 . .
C28 C29 H29A 125.4 . .
Ru2 C29 H29A 125.4 . .
C29 C30 C31 107.0(6) . .
C29 C30 Ru2 71.3(4) . .
C31 C30 Ru2 73.1(4) . .
C29 C30 H30A 126.3 . .
C31 C30 H30A 126.3 . .
Ru2 C30 H30A 126.3 . .
C32 C31 C30 107.8(6) . .
C32 C31 Ru2 71.8(4) . .
C30 C31 Ru2 70.3(4) . .
C32 C31 H31A 126.0 . .
C30 C31 H31A 126.0 . .
Ru2 C31 H31A 126.0 . .
C28 C32 C31 109.5(6) . .
C28 C32 Ru2 70.8(3) . .
C31 C32 Ru2 71.9(4) . .
C28 C32 H32A 125.3 . .
C31 C32 H32A 125.3 . .
Ru2 C32 H32A 125.3 . .
N2 C33 H33A 109.5 . .
N2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N4 C35 H35A 109.5 . .
N4 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N4 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N4 C36 N3 117.9(5) . 2
N4 C36 C37B 122.8(11) . .
N3 C36 C37B 118.7(11) 2 .
N4 C36 C37A 120.2(10) . .
N3 C36 C37A 121.2(10) 2 .
N5 C43 H43A 109.5 . .
N5 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N5 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N5 C44 N2 118.5(5) . 2
N5 C44 C45 120.9(4) . .
N2 C44 C45 120.6(5) 2 .
C50 C45 C46 118.7(6) . .
C50 C45 C44 121.4(5) . .
C46 C45 C44 119.9(5) . .
C45 C46 C47 119.4(7) . .
C45 C46 H46A 120.3 . .
C47 C46 H46A 120.3 . .
C48 C47 C46 120.2(7) . .
C48 C47 H47A 119.9 . .
C46 C47 H47A 119.9 . .
C49 C48 C47 120.5(7) . .
C49 C48 H48A 119.7 . .
C47 C48 H48A 119.7 . .
C48 C49 C50 119.4(8) . .
C48 C49 H49A 120.3 . .
C50 C49 H49A 120.3 . .
C45 C50 C49 121.7(7) . .
C45 C50 H50A 119.2 . .
C49 C50 H50A 119.2 . .
F2A P3A F6A 86(2) . .
F2A P3A F4A 94.3(15) . .
F6A P3A F4A 177.3(9) . .
F2A P3A F1A 89.2(7) . .
F6A P3A F1A 91.2(8) . .
F4A P3A F1A 91.4(8) . .
F2A P3A F5A 91.8(8) . .
F6A P3A F5A 88.4(8) . .
F4A P3A F5A 89.0(8) . .
F1A P3A F5A 178.9(9) . .
F2A P3A F3A 177.4(15) . .
F6A P3A F3A 92(3) . .
F4A P3A F3A 87(2) . .
F1A P3A F3A 88.9(7) . .
F5A P3A F3A 90.1(7) . .
C3A C2A C7A 107(3) . .
C3A C2A P1 118(2) . .
C7A C2A P1 134(2) . .
C2A C3A C4A 127(3) . .
C2A C3A H3AA 116.6 . .
C4A C3A H3AA 116.6 . .
C5A C4A C3A 125(3) . .
C5A C4A H4AA 117.7 . .
C3A C4A H4AA 117.7 . .
C4A C5A C6A 109(3) . .
C4A C5A H5AA 125.3 . .
C6A C5A H5AA 125.3 . .
C7A C6A C5A 125(3) . .
C7A C6A H6AA 117.7 . .
C5A C6A H6AA 117.7 . .
C2A C7A C6A 127(3) . .
C2A C7A H7AA 116.5 . .
C6A C7A H7AA 116.5 . .
C13A C8A C9A 122(3) . .
C13A C8A P1 121.3(18) . .
C9A C8A P1 117.1(17) . .
C8A C9A C10A 120(3) . .
C8A C9A H9AA 120.2 . .
C10A C9A H9AA 120.2 . .
C11A C10A C9A 119(2) . .
C11A C10A H10A 120.4 . .
C9A C10A H10A 120.4 . .
C12A C11A C10A 120.3(18) . .
C12A C11A H11A 119.9 . .
C10A C11A H11A 119.9 . .
C11A C12A C13A 121(2) . .
C11A C12A H12A 119.3 . .
C13A C12A H12A 119.3 . .
C8A C13A C12A 118(2) . .
C8A C13A H13A 121.1 . .
C12A C13A H13A 121.1 . .
C38A C37A C42A 119.5(16) . .
C38A C37A C36 117.2(12) . .
C42A C37A C36 123.2(12) . .
C37A C38A C39A 121.5(16) . .
C37A C38A H38A 119.2 . .
C39A C38A H38A 119.2 . .
C40A C39A C38A 117.3(18) . .
C40A C39A H39A 121.4 . .
C38A C39A H39A 121.4 . .
C39A C40A C41A 122.0(18) . .
C39A C40A H40A 119.0 . .
C41A C40A H40A 119.0 . .
C42A C41A C40A 118.6(17) . .
C42A C41A H41A 120.7 . .
C40A C41A H41A 120.7 . .
C37A C42A C41A 120.8(16) . .
C37A C42A H42A 119.6 . .
C41A C42A H42A 119.6 . .
Cl2A C51A Cl1A 105(2) . .
Cl2A C51A H51G 110.8 . .
Cl1A C51A H51G 110.8 . .
Cl2A C51A H51F 110.8 . .
Cl1A C51A H51F 110.8 . .
H51G C51A H51F 108.8 . .
C3B C2B C7B 121(3) . .
C3B C2B P1 122(2) . .
C7B C2B P1 117.1(17) . .
C2B C3B C4B 124(3) . .
C2B C3B H3BA 118.2 . .
C4B C3B H3BA 118.2 . .
C5B C4B C3B 112(4) . .
C5B C4B H4BA 124.2 . .
C3B C4B H4BA 124.2 . .
C4B C5B C6B 129(3) . .
C4B C5B H5BA 115.6 . .
C6B C5B H5BA 115.6 . .
C7B C6B C5B 116(3) . .
C7B C6B H6BA 122.1 . .
C5B C6B H6BA 122.1 . .
C2B C7B C6B 120(3) . .
C2B C7B H7BA 120.2 . .
C6B C7B H7BA 120.2 . .
C13B C8B C9B 115(3) . .
C13B C8B P1 118.0(17) . .
C9B C8B P1 126.8(18) . .
C8B C9B C10B 124(3) . .
C8B C9B H9BA 117.8 . .
C10B C9B H9BA 117.8 . .
C11B C10B C9B 118(2) . .
C11B C10B H10B 121.1 . .
C9B C10B H10B 121.1 . .
C12B C11B C10B 120.1(18) . .
C12B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C11B C12B C13B 120(2) . .
C11B C12B H12B 120.0 . .
C13B C12B H12B 120.0 . .
C8B C13B C12B 123(2) . .
C8B C13B H13B 118.7 . .
C12B C13B H13B 118.7 . .
C38B C37B C42B 118.3(19) . .
C38B C37B C36 124.6(15) . .
C42B C37B C36 117.1(14) . .
C37B C38B C39B 121.6(17) . .
C37B C38B H38B 119.2 . .
C39B C38B H38B 119.2 . .
C40B C39B C38B 115.7(17) . .
C40B C39B H39B 122.1 . .
C38B C39B H39B 122.1 . .
C41B C40B C39B 126.4(18) . .
C41B C40B H40B 116.8 . .
C39B C40B H40B 116.8 . .
C40B C41B C42B 113.3(18) . .
C40B C41B H41B 123.4 . .
C42B C41B H41B 123.4 . .
C37B C42B C41B 124.6(19) . .
C37B C42B H42B 117.7 . .
C41B C42B H42B 117.7 . .
Cl1B C51B Cl2B 117(2) . .
Cl1B C51B H51D 108.1 . .
Cl2B C51B H51D 108.1 . .
Cl1B C51B H51E 108.1 . .
Cl2B C51B H51E 108.1 . .
H51D C51B H51E 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru2 C1 2.013(5) .
Ru2 C29 2.217(6) .
Ru2 C30 2.222(6) .
Ru2 C28 2.230(6) .
Ru2 C31 2.258(6) .
Ru2 C32 2.257(6) .
Ru2 P1 2.2632(16) .
Ru2 P2 2.2756(15) .
Ru1 N3 2.041(4) .
Ru1 N4 2.048(4) .
Ru1 N5 2.055(4) .
Ru1 N2 2.055(4) .
Ru1 N1 2.259(4) .
Ru1 Ru1 2.3105(8) 2
P1 C2A 1.71(3) .
P1 C8B 1.75(3) .
P1 C14 1.849(6) .
P1 C2B 1.90(3) .
P1 C8A 1.92(3) .
P2 C16 1.824(6) .
P2 C15 1.825(5) .
P2 C22 1.834(5) .
N1 C1 1.121(6) .
N2 C44 1.330(6) 2
N2 C33 1.464(6) .
N3 C36 1.338(6) 2
N3 C34 1.469(6) .
N4 C36 1.339(6) .
N4 C35 1.476(6) .
N5 C44 1.331(6) .
N5 C43 1.470(6) .
C14 C15 1.554(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.391(9) .
C16 C17 1.403(9) .
C17 C18 1.403(9) .
C17 H17A 0.9300 .
C18 C19 1.369(11) .
C18 H18A 0.9300 .
C19 C20 1.371(11) .
C19 H19A 0.9300 .
C20 C21 1.416(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.378(8) .
C22 C23 1.396(8) .
C23 C24 1.392(9) .
C23 H23A 0.9300 .
C24 C25 1.362(11) .
C24 H24A 0.9300 .
C25 C26 1.383(11) .
C25 H25A 0.9300 .
C26 C27 1.394(8) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C32 1.397(9) .
C28 C29 1.416(9) .
C28 H28A 0.9800 .
C29 C30 1.413(9) .
C29 H29A 0.9800 .
C30 C31 1.409(9) .
C30 H30A 0.9800 .
C31 C32 1.408(9) .
C31 H31A 0.9800 .
C32 H32A 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N3 1.338(6) 2
C36 C37B 1.45(2) .
C36 C37A 1.516(19) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N2 1.330(6) 2
C44 C45 1.497(7) .
C45 C50 1.367(8) .
C45 C46 1.389(8) .
C46 C47 1.398(9) .
C46 H46A 0.9300 .
C47 C48 1.357(11) .
C47 H47A 0.9300 .
C48 C49 1.369(11) .
C48 H48A 0.9300 .
C49 C50 1.374(9) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
P3A F2A 1.560(8) .
P3A F6A 1.572(9) .
P3A F4A 1.570(8) .
P3A F1A 1.578(8) .
P3A F5A 1.576(8) .
P3A F3A 1.586(8) .
C2A C3A 1.382(10) .
C2A C7A 1.384(10) .
C3A C4A 1.398(9) .
C3A H3AA 0.9300 .
C4A C5A 1.380(10) .
C4A H4AA 0.9300 .
C5A C6A 1.387(10) .
C5A H5AA 0.9300 .
C6A C7A 1.387(9) .
C6A H6AA 0.9300 .
C7A H7AA 0.9300 .
C8A C13A 1.382(10) .
C8A C9A 1.392(9) .
C9A C10A 1.393(9) .
C9A H9AA 0.9300 .
C10A C11A 1.384(9) .
C10A H10A 0.9300 .
C11A C12A 1.378(9) .
C11A H11A 0.9300 .
C12A C13A 1.389(10) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C37A C38A 1.379(9) .
C37A C42A 1.385(10) .
C38A C39A 1.408(10) .
C38A H38A 0.9300 .
C39A C40A 1.392(10) .
C39A H39A 0.9300 .
C40A C41A 1.392(10) .
C40A H40A 0.9300 .
C41A C42A 1.389(9) .
C41A H41A 0.9300 .
C42A H42A 0.9300 .
Cl2A C51A 1.732(19) .
C51A Cl1A 1.702(19) .
C51A H51G 0.9700 .
C51A H51F 0.9700 .
C2B C3B 1.382(10) .
C2B C7B 1.386(10) .
C3B C4B 1.398(10) .
C3B H3BA 0.9300 .
C4B C5B 1.381(10) .
C4B H4BA 0.9300 .
C5B C6B 1.387(10) .
C5B H5BA 0.9300 .
C6B C7B 1.388(9) .
C6B H6BA 0.9300 .
C7B H7BA 0.9300 .
C8B C13B 1.388(10) .
C8B C9B 1.389(9) .
C9B C10B 1.391(10) .
C9B H9BA 0.9300 .
C10B C11B 1.387(9) .
C10B H10B 0.9300 .
C11B C12B 1.375(9) .
C11B H11B 0.9300 .
C12B C13B 1.392(9) .
C12B H12B 0.9300 .
C13B H13B 0.9300 .
C37B C38B 1.384(9) .
C37B C42B 1.391(10) .
C38B C39B 1.406(9) .
C38B H38B 0.9300 .
C39B C40B 1.400(10) .
C39B H39B 0.9300 .
C40B C41B 1.392(10) .
C40B H40B 0.9300 .
C41B C42B 1.398(10) .
C41B H41B 0.9300 .
C42B H42B 0.9300 .
Cl2B C51B 1.729(19) .
C51B Cl1B 1.711(19) .
C51B H51D 0.9700 .
C51B H51E 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.038 916 180 ' '
2 0.000 0.997 -0.250 138 -2 ' '
3 0.500 0.503 0.250 138 -2 ' '
4 0.500 0.000 0.036 916 180 ' '
5 0.500 0.497 -0.250 137 -2 ' '
6 1.000 0.003 0.250 137 -2 ' '
7 0.274 0.667 0.026 10 0 ' '
8 0.774 0.167 0.026 10 0 ' '
9 0.290 0.946 0.146 17 0 ' '
10 0.790 0.446 0.146 17 0 ' '
11 0.210 0.446 0.354 17 0 ' '
12 0.710 0.946 0.354 17 0 ' '
13 0.226 0.167 0.474 10 0 ' '
14 0.726 0.667 0.474 10 0 ' '
15 0.274 0.333 0.526 10 0 ' '
16 0.774 0.833 0.526 10 0 ' '
17 0.290 0.054 0.646 16 0 ' '
18 0.790 0.554 0.646 16 0 ' '
19 0.210 0.554 0.854 16 0 ' '
20 0.710 0.054 0.854 16 0 ' '
21 0.226 0.833 0.974 10 0 ' '
22 0.726 0.333 0.974 10 0 ' '
