#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303609.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_4303609
loop_
_publ_author_name
'Charles E. Diesendruck'
'Eyal Tzur'
'Amos Ben-Asuly'
'Israel Goldberg'
'Bernd F. Straub'
'N. Gabriel Lemcoff'
_publ_section_title
;
Predicting the Cis-Trans Dichloro Configuration of Group 15-16 Chelated
Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10819
_journal_page_last               10825
_journal_paper_doi               10.1021/ic901444c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H41 Cl2 N2 P Ru, C H2 Cl2'
_chemical_formula_sum            'C41 H43 Cl4 N2 P Ru'
_chemical_formula_weight         837.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.8823(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2412(12)
_cell_length_b                   15.1628(9)
_cell_length_c                   25.3001(11)
_cell_measurement_reflns_used    14214
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.41
_cell_volume                     8629.4(8)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.3 deg. ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52407
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0847P)²+10.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                12034
_reflns_number_total             15798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901444c_si_002_2.cif
_cod_data_source_block           lem17sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.556203(18) 0.53310(3) 0.279650(17) 0.03314(13) Uani 1 1 d . . .
Cl2 Cl 0.62973(6) 0.61512(9) 0.26032(6) 0.0407(3) Uani 1 1 d . . .
Cl3 Cl 0.48567(6) 0.59731(9) 0.19350(6) 0.0412(3) Uani 1 1 d . . .
P4 P 0.62675(6) 0.49787(9) 0.36793(6) 0.0368(3) Uani 1 1 d . . .
C5 C 0.6017(2) 0.5661(4) 0.4143(2) 0.0393(12) Uani 1 1 d . . .
C6 C 0.6277(3) 0.5767(4) 0.4725(2) 0.0469(14) Uani 1 1 d . . .
H6 H 0.6619 0.5432 0.4939 0.056 Uiso 1 1 calc R . .
C7 C 0.6037(3) 0.6372(4) 0.4997(3) 0.0486(14) Uani 1 1 d . . .
H7 H 0.6211 0.6438 0.5399 0.058 Uiso 1 1 calc R . .
C8 C 0.5545(3) 0.6874(4) 0.4686(2) 0.0479(14) Uani 1 1 d . . .
H8 H 0.5394 0.7298 0.4873 0.057 Uiso 1 1 calc R . .
C9 C 0.5276(2) 0.6760(3) 0.4108(2) 0.0395(12) Uani 1 1 d . . .
H9 H 0.4934 0.7096 0.3897 0.047 Uiso 1 1 calc R . .
C10 C 0.5507(2) 0.6148(3) 0.3832(2) 0.0394(12) Uani 1 1 d . . .
C11 C 0.5245(2) 0.6003(3) 0.3217(2) 0.0373(12) Uani 1 1 d . . .
H11 H 0.4875 0.6283 0.3016 0.045 Uiso 1 1 calc R . .
C12 C 0.7017(2) 0.5391(4) 0.3812(2) 0.0442(13) Uani 1 1 d . . .
C13 C 0.7196(3) 0.6246(5) 0.4035(3) 0.0575(17) Uani 1 1 d . . .
H13 H 0.6929 0.6617 0.4127 0.069 Uiso 1 1 calc R . .
C14 C 0.7766(3) 0.6541(6) 0.4118(3) 0.071(2) Uani 1 1 d . . .
H14 H 0.7891 0.7108 0.4277 0.086 Uiso 1 1 calc R . .
C15 C 0.8146(3) 0.6019(6) 0.3972(3) 0.070(2) Uani 1 1 d . . .
H15 H 0.8533 0.6228 0.4028 0.084 Uiso 1 1 calc R . .
C16 C 0.7974(3) 0.5187(6) 0.3743(3) 0.065(2) Uani 1 1 d . . .
H16 H 0.8242 0.4831 0.3640 0.078 Uiso 1 1 calc R . .
C17 C 0.7408(3) 0.4872(5) 0.3662(3) 0.0518(15) Uani 1 1 d . . .
H17 H 0.7290 0.4303 0.3504 0.062 Uiso 1 1 calc R . .
C18 C 0.6448(2) 0.3896(3) 0.4043(2) 0.0366(12) Uani 1 1 d . . .
C19 C 0.6083(2) 0.3186(4) 0.3841(2) 0.0435(13) Uani 1 1 d . . .
H19 H 0.5742 0.3238 0.3499 0.052 Uiso 1 1 calc R . .
C20 C 0.6209(3) 0.2384(4) 0.4135(2) 0.0441(13) Uani 1 1 d . . .
H20 H 0.5957 0.1890 0.3990 0.053 Uiso 1 1 calc R . .
C21 C 0.6692(3) 0.2308(4) 0.4629(3) 0.0489(14) Uani 1 1 d . . .
H21 H 0.6776 0.1761 0.4827 0.059 Uiso 1 1 calc R . .
C22 C 0.7059(3) 0.3024(4) 0.4844(2) 0.0468(14) Uani 1 1 d . . .
H22 H 0.7392 0.2976 0.5192 0.056 Uiso 1 1 calc R . .
C23 C 0.6939(2) 0.3811(4) 0.4549(2) 0.0428(13) Uani 1 1 d . . .
H23 H 0.7196 0.4301 0.4692 0.051 Uiso 1 1 calc R . .
N24 N 0.49945(19) 0.3660(3) 0.23359(19) 0.0392(10) Uani 1 1 d . . .
C25 C 0.4561(3) 0.2944(3) 0.2305(3) 0.0428(13) Uani 1 1 d . . .
H25A H 0.4766 0.2377 0.2443 0.051 Uiso 1 1 calc R . .
H25B H 0.4269 0.2868 0.1911 0.051 Uiso 1 1 calc R . .
C26 C 0.4267(3) 0.3280(4) 0.2693(3) 0.0579(17) Uani 1 1 d . . .
H26A H 0.3839 0.3397 0.2479 0.069 Uiso 1 1 calc R . .
H26B H 0.4308 0.2852 0.3001 0.069 Uiso 1 1 calc R . .
N27 N 0.45899(19) 0.4106(3) 0.2927(2) 0.0400(10) Uani 1 1 d . . .
C28 C 0.4995(2) 0.4304(3) 0.2695(2) 0.0342(11) Uani 1 1 d . . .
C29 C 0.5265(2) 0.3706(3) 0.1922(2) 0.0385(12) Uani 1 1 d . . .
C30 C 0.4926(2) 0.3992(3) 0.1368(2) 0.0408(12) Uani 1 1 d . . .
C31 C 0.5204(3) 0.4061(4) 0.0980(2) 0.0446(13) Uani 1 1 d . . .
H31 H 0.4982 0.4273 0.0608 0.053 Uiso 1 1 calc R . .
C32 C 0.5801(3) 0.3829(4) 0.1118(2) 0.0437(13) Uani 1 1 d . . .
C33 C 0.6109(3) 0.3500(4) 0.1653(2) 0.0435(13) Uani 1 1 d . . .
H33 H 0.6511 0.3323 0.1748 0.052 Uiso 1 1 calc R . .
C34 C 0.5855(2) 0.3417(4) 0.2053(2) 0.0423(13) Uani 1 1 d . . .
C35 C 0.6208(3) 0.2981(5) 0.2622(2) 0.0552(16) Uani 1 1 d . . .
H35A H 0.6516 0.2600 0.2580 0.083 Uiso 1 1 calc R . .
H35B H 0.5940 0.2626 0.2746 0.083 Uiso 1 1 calc R . .
H35C H 0.6396 0.3436 0.2908 0.083 Uiso 1 1 calc R . .
C36 C 0.6087(3) 0.3936(4) 0.0682(3) 0.0564(16) Uani 1 1 d . . .
H36A H 0.6514 0.4043 0.0877 0.085 Uiso 1 1 calc R . .
H36B H 0.5906 0.4436 0.0432 0.085 Uiso 1 1 calc R . .
H36C H 0.6027 0.3397 0.0453 0.085 Uiso 1 1 calc R . .
C37 C 0.4270(3) 0.4200(4) 0.1174(3) 0.0494(14) Uani 1 1 d . . .
H37A H 0.4038 0.3686 0.0978 0.074 Uiso 1 1 calc R . .
H37B H 0.4176 0.4704 0.0912 0.074 Uiso 1 1 calc R . .
H37C H 0.4170 0.4344 0.1505 0.074 Uiso 1 1 calc R . .
C38 C 0.4357(2) 0.4676(3) 0.3254(2) 0.0351(11) Uani 1 1 d . . .
C39 C 0.3898(2) 0.5277(3) 0.2954(2) 0.0397(12) Uani 1 1 d . . .
C40 C 0.3685(2) 0.5821(4) 0.3282(2) 0.0437(13) Uani 1 1 d . . .
H40 H 0.3389 0.6245 0.3091 0.052 Uiso 1 1 calc R . .
C41 C 0.3883(2) 0.5774(4) 0.3866(3) 0.0435(13) Uani 1 1 d . . .
C42 C 0.4308(2) 0.5140(4) 0.4137(2) 0.0423(13) Uani 1 1 d . . .
H42 H 0.4440 0.5087 0.4539 0.051 Uiso 1 1 calc R . .
C43 C 0.4548(2) 0.4581(3) 0.3845(2) 0.0383(12) Uani 1 1 d . . .
C44 C 0.5000(3) 0.3900(4) 0.4168(3) 0.0478(14) Uani 1 1 d . . .
H44A H 0.5401 0.4144 0.4268 0.072 Uiso 1 1 calc R . .
H44B H 0.4957 0.3375 0.3929 0.072 Uiso 1 1 calc R . .
H44C H 0.4938 0.3738 0.4516 0.072 Uiso 1 1 calc R . .
C45 C 0.3646(3) 0.5319(4) 0.2322(2) 0.0495(14) Uani 1 1 d . . .
H45A H 0.3353 0.5796 0.2198 0.074 Uiso 1 1 calc R . .
H45B H 0.3454 0.4757 0.2168 0.074 Uiso 1 1 calc R . .
H45C H 0.3967 0.5433 0.2183 0.074 Uiso 1 1 calc R . .
C46 C 0.3654(3) 0.6380(4) 0.4207(3) 0.0549(15) Uani 1 1 d . . .
H46A H 0.3934 0.6868 0.4357 0.082 Uiso 1 1 calc R . .
H46B H 0.3612 0.6053 0.4524 0.082 Uiso 1 1 calc R . .
H46C H 0.3266 0.6616 0.3963 0.082 Uiso 1 1 calc R . .
Ru47 Ru 0.008223(19) 0.39629(3) 0.29309(2) 0.04220(14) Uani 1 1 d . . .
Cl48 Cl -0.05432(6) 0.33580(10) 0.20188(7) 0.0531(4) Uani 1 1 d . . .
Cl49 Cl -0.05964(6) 0.33277(11) 0.32914(7) 0.0562(4) Uani 1 1 d . . .
P50 P 0.07351(6) 0.42566(10) 0.38446(7) 0.0429(3) Uani 1 1 d . . .
C51 C 0.1400(2) 0.3676(4) 0.3862(3) 0.0458(13) Uani 1 1 d . . .
C52 C 0.1950(3) 0.3628(4) 0.4317(3) 0.0593(17) Uani 1 1 d . . .
H52 H 0.2032 0.3999 0.4640 0.071 Uiso 1 1 calc R . .
C53 C 0.2373(3) 0.3032(5) 0.4290(3) 0.0640(18) Uani 1 1 d . . .
H53 H 0.2744 0.2984 0.4598 0.077 Uiso 1 1 calc R . .
C54 C 0.2250(3) 0.2501(4) 0.3807(3) 0.0608(18) Uani 1 1 d . . .
H54 H 0.2541 0.2094 0.3790 0.073 Uiso 1 1 calc R . .
C55 C 0.1714(3) 0.2560(4) 0.3357(3) 0.0534(15) Uani 1 1 d . . .
H55 H 0.1635 0.2192 0.3034 0.064 Uiso 1 1 calc R . .
C56 C 0.1284(2) 0.3164(4) 0.3376(3) 0.0473(14) Uani 1 1 d . . .
C57 C 0.0702(2) 0.3268(4) 0.2920(3) 0.0451(13) Uani 1 1 d . . .
H57 H 0.0635 0.2942 0.2581 0.054 Uiso 1 1 calc R . .
C58 C 0.0567(3) 0.3653(4) 0.4394(3) 0.0470(14) Uani 1 1 d . . .
C59 C 0.0176(3) 0.4019(4) 0.4628(3) 0.0548(16) Uani 1 1 d . . .
H59 H 0.0015 0.4589 0.4511 0.066 Uiso 1 1 calc R . .
C60 C 0.0024(3) 0.3562(5) 0.5024(3) 0.0655(18) Uani 1 1 d . . .
H60 H -0.0230 0.3829 0.5188 0.079 Uiso 1 1 calc R . .
C61 C 0.0237(4) 0.2715(5) 0.5185(3) 0.073(2) Uani 1 1 d . . .
H61 H 0.0123 0.2393 0.5450 0.087 Uiso 1 1 calc R . .
C62 C 0.0612(4) 0.2354(5) 0.4958(4) 0.077(2) Uani 1 1 d . . .
H62 H 0.0762 0.1776 0.5068 0.092 Uiso 1 1 calc R . .
C63 C 0.0780(3) 0.2813(4) 0.4569(3) 0.0608(17) Uani 1 1 d . . .
H63 H 0.1045 0.2547 0.4419 0.073 Uiso 1 1 calc R . .
C64 C 0.0989(2) 0.5322(4) 0.4186(3) 0.0456(13) Uani 1 1 d . . .
C65 C 0.0915(2) 0.6085(4) 0.3861(3) 0.0463(14) Uani 1 1 d . . .
H65 H 0.0723 0.6055 0.3459 0.056 Uiso 1 1 calc R . .
C66 C 0.1118(3) 0.6889(4) 0.4121(3) 0.0546(16) Uani 1 1 d . . .
H66 H 0.1065 0.7406 0.3895 0.066 Uiso 1 1 calc R . .
C67 C 0.1397(3) 0.6946(4) 0.4704(3) 0.0540(15) Uani 1 1 d . . .
H67 H 0.1528 0.7502 0.4878 0.065 Uiso 1 1 calc R . .
C68 C 0.1487(3) 0.6189(4) 0.5038(3) 0.0545(16) Uani 1 1 d . . .
H68 H 0.1688 0.6222 0.5440 0.065 Uiso 1 1 calc R . .
C69 C 0.1280(3) 0.5385(4) 0.4776(3) 0.0495(14) Uani 1 1 d . . .
H69 H 0.1338 0.4868 0.5003 0.059 Uiso 1 1 calc R . .
N70 N 0.0772(2) 0.5218(3) 0.2415(2) 0.0482(12) Uani 1 1 d . . .
C71 C 0.0676(3) 0.6057(4) 0.2077(3) 0.0580(17) Uani 1 1 d . . .
H71A H 0.0634 0.5938 0.1680 0.070 Uiso 1 1 calc R . .
H71B H 0.1008 0.6475 0.2252 0.070 Uiso 1 1 calc R . .
C72 C 0.0101(3) 0.6412(4) 0.2102(3) 0.0544(15) Uani 1 1 d . . .
H72A H 0.0175 0.6928 0.2359 0.065 Uiso 1 1 calc R . .
H72B H -0.0182 0.6581 0.1719 0.065 Uiso 1 1 calc R . .
N73 N -0.0125(2) 0.5648(3) 0.2332(2) 0.0450(11) Uani 1 1 d . . .
C74 C 0.0288(2) 0.4993(4) 0.2530(2) 0.0423(13) Uani 1 1 d . . .
C75 C 0.1256(3) 0.4656(4) 0.2427(3) 0.0544(16) Uani 1 1 d . . .
C76 C 0.1145(3) 0.4062(4) 0.1975(3) 0.0602(17) Uani 1 1 d . . .
C77 C 0.1622(3) 0.3490(5) 0.1991(4) 0.074(2) Uani 1 1 d . . .
H77 H 0.1551 0.3042 0.1711 0.089 Uiso 1 1 calc R . .
C78 C 0.2171(3) 0.3577(5) 0.2398(4) 0.072(2) Uani 1 1 d . . .
C79 C 0.2274(3) 0.4237(5) 0.2812(4) 0.073(2) Uani 1 1 d . . .
H79 H 0.2664 0.4317 0.3087 0.088 Uiso 1 1 calc R . .
C80 C 0.1815(3) 0.4779(5) 0.2828(3) 0.0619(18) Uani 1 1 d . . .
C81 C 0.1950(3) 0.5493(5) 0.3283(3) 0.069(2) Uani 1 1 d . . .
H81A H 0.1981 0.5226 0.3646 0.104 Uiso 1 1 calc R . .
H81B H 0.1630 0.5931 0.3168 0.104 Uiso 1 1 calc R . .
H81C H 0.2327 0.5781 0.3328 0.104 Uiso 1 1 calc R . .
C82 C 0.2673(4) 0.2955(7) 0.2415(5) 0.109(4) Uani 1 1 d . . .
H82A H 0.2537 0.2343 0.2398 0.163 Uiso 1 1 calc R . .
H82B H 0.3016 0.3048 0.2770 0.163 Uiso 1 1 calc R . .
H82C H 0.2787 0.3075 0.2089 0.163 Uiso 1 1 calc R . .
C83 C 0.0560(3) 0.3975(5) 0.1493(3) 0.074(2) Uani 1 1 d . . .
H83A H 0.0268 0.3722 0.1633 0.111 Uiso 1 1 calc R . .
H83B H 0.0603 0.3589 0.1201 0.111 Uiso 1 1 calc R . .
H83C H 0.0425 0.4558 0.1329 0.111 Uiso 1 1 calc R . .
C84 C -0.0746(2) 0.5576(4) 0.2247(2) 0.0422(13) Uani 1 1 d . . .
C85 C -0.1150(3) 0.5340(4) 0.1699(3) 0.0507(14) Uani 1 1 d . . .
C86 C -0.1749(3) 0.5276(4) 0.1623(3) 0.0507(15) Uani 1 1 d . . .
H86 H -0.2028 0.5122 0.1257 0.061 Uiso 1 1 calc R . .
C87 C -0.1958(3) 0.5429(4) 0.2059(3) 0.0494(15) Uani 1 1 d . . .
C88 C -0.1555(3) 0.5704(4) 0.2579(3) 0.0455(13) Uani 1 1 d . . .
H88 H -0.1693 0.5843 0.2874 0.055 Uiso 1 1 calc R . .
C89 C -0.0946(3) 0.5785(4) 0.2685(2) 0.0447(13) Uani 1 1 d . . .
C90 C -0.0539(3) 0.6126(4) 0.3259(3) 0.0546(16) Uani 1 1 d . . .
H90A H -0.0777 0.6354 0.3468 0.082 Uiso 1 1 calc R . .
H90B H -0.0290 0.6600 0.3205 0.082 Uiso 1 1 calc R . .
H90C H -0.0285 0.5644 0.3476 0.082 Uiso 1 1 calc R . .
C91 C -0.2612(3) 0.5322(5) 0.1958(3) 0.0639(18) Uani 1 1 d . . .
H91A H -0.2849 0.5384 0.1550 0.096 Uiso 1 1 calc R . .
H91B H -0.2730 0.5777 0.2170 0.096 Uiso 1 1 calc R . .
H91C H -0.2680 0.4738 0.2088 0.096 Uiso 1 1 calc R . .
C92 C -0.0966(3) 0.5192(5) 0.1200(3) 0.0588(17) Uani 1 1 d . . .
H92A H -0.1091 0.4602 0.1043 0.088 Uiso 1 1 calc R . .
H92B H -0.0533 0.5243 0.1325 0.088 Uiso 1 1 calc R . .
H92C H -0.1156 0.5635 0.0906 0.088 Uiso 1 1 calc R . .
C93 C 0.4255(3) 0.1279(4) 0.3837(3) 0.0549(15) Uani 1 1 d . . .
H93A H 0.4364 0.1334 0.3498 0.066 Uiso 1 1 calc R . .
H93B H 0.4053 0.0704 0.3813 0.066 Uiso 1 1 calc R . .
Cl94 Cl 0.49034(8) 0.12991(12) 0.44534(7) 0.0657(5) Uani 1 1 d . . .
Cl95 Cl 0.37601(8) 0.21289(13) 0.38263(8) 0.0745(5) Uani 1 1 d . . .
C96 C 0.1875(3) 0.8094(5) 0.2874(4) 0.086(3) Uani 1 1 d . . .
H96A H 0.1479 0.7825 0.2790 0.103 Uiso 1 1 calc R . .
H96B H 0.1815 0.8722 0.2761 0.103 Uiso 1 1 calc R . .
Cl97 Cl 0.23015(8) 0.80179(14) 0.36227(11) 0.0887(7) Uani 1 1 d . . .
Cl98 Cl 0.22293(9) 0.7562(2) 0.24841(13) 0.1146(9) 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 0.0000 0.0000 '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'
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'
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
_geom_angle_publ_flag
C11 Ru1 C28 95.1(2) . . ?
C11 Ru1 P4 83.52(17) . . ?
C28 Ru1 P4 99.61(14) . . ?
C11 Ru1 Cl2 109.75(16) . . ?
C28 Ru1 Cl2 154.60(15) . . ?
P4 Ru1 Cl2 88.75(5) . . ?
C11 Ru1 Cl3 89.48(17) . . ?
C28 Ru1 Cl3 88.67(14) . . ?
P4 Ru1 Cl3 169.56(5) . . ?
Cl2 Ru1 Cl3 86.34(5) . . ?
C12 P4 C5 103.5(3) . . ?
C12 P4 C18 100.2(3) . . ?
C5 P4 C18 104.8(2) . . ?
C12 P4 Ru1 115.14(18) . . ?
C5 P4 Ru1 100.72(18) . . ?
C18 P4 Ru1 129.55(18) . . ?
C6 C5 C10 119.7(5) . . ?
C6 C5 P4 128.4(4) . . ?
C10 C5 P4 111.8(4) . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 120.1(5) . . ?
C9 C10 C11 122.4(5) . . ?
C5 C10 C11 117.4(5) . . ?
C10 C11 Ru1 126.2(4) . . ?
C10 C11 H11 116.9 . . ?
Ru1 C11 H11 116.9 . . ?
C17 C12 C13 119.2(6) . . ?
C17 C12 P4 119.3(5) . . ?
C13 C12 P4 121.5(5) . . ?
C14 C13 C12 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.9(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.1(7) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C23 119.0(5) . . ?
C19 C18 P4 120.8(4) . . ?
C23 C18 P4 120.1(4) . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.9(5) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C28 N24 C29 125.4(4) . . ?
C28 N24 C25 112.9(4) . . ?
C29 N24 C25 120.2(4) . . ?
N24 C25 C26 102.5(4) . . ?
N24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
N24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
N27 C26 C25 103.8(4) . . ?
N27 C26 H26A 111.0 . . ?
C25 C26 H26A 111.0 . . ?
N27 C26 H26B 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C28 N27 C38 128.0(4) . . ?
C28 N27 C26 112.1(4) . . ?
C38 N27 C26 118.2(4) . . ?
N24 C28 N27 108.5(4) . . ?
N24 C28 Ru1 118.4(4) . . ?
N27 C28 Ru1 133.1(4) . . ?
C30 C29 C34 119.7(5) . . ?
C30 C29 N24 119.2(5) . . ?
C34 C29 N24 120.9(5) . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 C37 118.9(5) . . ?
C29 C30 C37 122.9(5) . . ?
C30 C31 C32 122.3(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 118.0(5) . . ?
C33 C32 C36 121.8(5) . . ?
C31 C32 C36 120.1(5) . . ?
C32 C33 C34 122.1(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C29 119.4(5) . . ?
C33 C34 C35 119.3(5) . . ?
C29 C34 C35 121.3(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 121.2(5) . . ?
C43 C38 N27 120.4(5) . . ?
C39 C38 N27 118.3(5) . . ?
C40 C39 C38 116.9(5) . . ?
C40 C39 C45 121.3(5) . . ?
C38 C39 C45 121.8(5) . . ?
C41 C40 C39 123.3(5) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C40 C41 C42 117.6(5) . . ?
C40 C41 C46 122.1(5) . . ?
C42 C41 C46 120.3(5) . . ?
C43 C42 C41 122.8(5) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C38 118.0(5) . . ?
C42 C43 C44 119.7(5) . . ?
C38 C43 C44 122.3(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C57 Ru47 C74 94.6(2) . . ?
C57 Ru47 P50 82.36(19) . . ?
C74 Ru47 P50 98.54(16) . . ?
C57 Ru47 Cl49 117.46(19) . . ?
C74 Ru47 Cl49 147.68(16) . . ?
P50 Ru47 Cl49 90.47(6) . . ?
C57 Ru47 Cl48 89.62(18) . . ?
C74 Ru47 Cl48 89.89(16) . . ?
P50 Ru47 Cl48 168.76(6) . . ?
Cl49 Ru47 Cl48 86.26(6) . . ?
C51 P50 C64 106.1(3) . . ?
C51 P50 C58 100.6(3) . . ?
C64 P50 C58 102.4(3) . . ?
C51 P50 Ru47 101.6(2) . . ?
C64 P50 Ru47 129.0(2) . . ?
C58 P50 Ru47 113.62(19) . . ?
C56 C51 C52 121.0(5) . . ?
C56 C51 P50 111.3(4) . . ?
C52 C51 P50 127.3(5) . . ?
C53 C52 C51 119.1(6) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 119.9(6) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.0(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 119.1(5) . . ?
C51 C56 C57 117.1(5) . . ?
C55 C56 C57 123.8(5) . . ?
C56 C57 Ru47 127.1(4) . . ?
C56 C57 H57 116.5 . . ?
Ru47 C57 H57 116.5 . . ?
C63 C58 C59 117.3(6) . . ?
C63 C58 P50 122.8(5) . . ?
C59 C58 P50 119.8(5) . . ?
C60 C59 C58 120.9(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 120.5(7) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C62 C61 C60 118.8(7) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C61 C62 C63 121.3(7) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 121.1(6) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C65 C64 C69 118.5(5) . . ?
C65 C64 P50 120.6(4) . . ?
C69 C64 P50 120.9(5) . . ?
C66 C65 C64 120.4(5) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 120.6(6) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.2(6) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 119.0(6) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C64 121.3(6) . . ?
C68 C69 H69 119.4 . . ?
C64 C69 H69 119.4 . . ?
C74 N70 C75 127.6(5) . . ?
C74 N70 C71 111.9(5) . . ?
C75 N70 C71 117.8(5) . . ?
N70 C71 C72 103.2(5) . . ?
N70 C71 H71A 111.1 . . ?
C72 C71 H71A 111.1 . . ?
N70 C71 H71B 111.1 . . ?
C72 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
N73 C72 C71 102.5(5) . . ?
N73 C72 H72A 111.3 . . ?
C71 C72 H72A 111.3 . . ?
N73 C72 H72B 111.3 . . ?
C71 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C74 N73 C84 125.4(5) . . ?
C74 N73 C72 112.6(5) . . ?
C84 N73 C72 121.0(5) . . ?
N70 C74 N73 108.2(5) . . ?
N70 C74 Ru47 134.2(4) . . ?
N73 C74 Ru47 117.6(4) . . ?
C80 C75 C76 121.9(6) . . ?
C80 C75 N70 120.6(6) . . ?
C76 C75 N70 117.0(6) . . ?
C75 C76 C77 117.2(7) . . ?
C75 C76 C83 124.0(6) . . ?
C77 C76 C83 118.7(6) . . ?
C78 C77 C76 121.2(8) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 119.3(7) . . ?
C77 C78 C82 120.6(8) . . ?
C79 C78 C82 120.1(8) . . ?
C80 C79 C78 121.3(7) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C75 C80 C79 118.6(7) . . ?
C75 C80 C81 122.1(6) . . ?
C79 C80 C81 119.3(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C83 H83A 109.5 . . ?
C76 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C76 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 121.1(5) . . ?
C89 C84 N73 120.9(5) . . ?
C85 C84 N73 117.9(5) . . ?
C86 C85 C84 117.2(6) . . ?
C86 C85 C92 119.5(6) . . ?
C84 C85 C92 123.3(6) . . ?
C87 C86 C85 123.0(6) . . ?
C87 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
C88 C87 C86 117.9(5) . . ?
C88 C87 C91 121.2(6) . . ?
C86 C87 C91 120.9(6) . . ?
C87 C88 C89 122.0(6) . . ?
C87 C88 H88 119.0 . . ?
C89 C88 H88 119.0 . . ?
C84 C89 C88 118.5(5) . . ?
C84 C89 C90 122.9(5) . . ?
C88 C89 C90 118.6(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C85 C92 H92A 109.5 . . ?
C85 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C85 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl95 C93 Cl94 112.5(4) . . ?
Cl95 C93 H93A 109.1 . . ?
Cl94 C93 H93A 109.1 . . ?
Cl95 C93 H93B 109.1 . . ?
Cl94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
Cl98 C96 Cl97 111.0(4) . . ?
Cl98 C96 H96A 109.4 . . ?
Cl97 C96 H96A 109.4 . . ?
Cl98 C96 H96B 109.4 . . ?
Cl97 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
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 C11 1.836(5) . ?
Ru1 C28 2.030(5) . ?
Ru1 P4 2.3133(14) . ?
Ru1 Cl2 2.3690(13) . ?
Ru1 Cl3 2.4174(13) . ?
P4 C12 1.830(5) . ?
P4 C5 1.830(6) . ?
P4 C18 1.852(5) . ?
C5 C6 1.377(8) . ?
C5 C10 1.404(8) . ?
C6 C7 1.399(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.461(8) . ?
C11 H11 0.9500 . ?
C12 C17 1.390(9) . ?
C12 C13 1.416(9) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.366(8) . ?
C18 C23 1.391(8) . ?
C19 C20 1.400(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N24 C28 1.334(7) . ?
N24 C29 1.431(7) . ?
N24 C25 1.493(7) . ?
C25 C26 1.502(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N27 1.479(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N27 C28 1.350(7) . ?
N27 C38 1.447(6) . ?
C29 C30 1.403(8) . ?
C29 C34 1.412(8) . ?
C30 C31 1.385(8) . ?
C30 C37 1.513(8) . ?
C31 C32 1.401(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(8) . ?
C32 C36 1.517(8) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.525(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.399(8) . ?
C38 C39 1.420(7) . ?
C39 C40 1.397(8) . ?
C39 C45 1.486(8) . ?
C40 C41 1.375(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(8) . ?
C41 C46 1.502(8) . ?
C42 C43 1.387(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.506(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Ru47 C57 1.844(5) . ?
Ru47 C74 2.023(6) . ?
Ru47 P50 2.3065(16) . ?
Ru47 Cl49 2.3631(16) . ?
Ru47 Cl48 2.4200(15) . ?
P50 C51 1.823(6) . ?
P50 C64 1.827(6) . ?
P50 C58 1.833(6) . ?
C51 C56 1.392(8) . ?
C51 C52 1.402(8) . ?
C52 C53 1.387(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.461(8) . ?
C57 H57 0.9500 . ?
C58 C63 1.383(9) . ?
C58 C59 1.405(9) . ?
C59 C60 1.377(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.359(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.391(8) . ?
C64 C69 1.397(8) . ?
C65 C66 1.386(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.376(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
N70 C74 1.354(7) . ?
N70 C75 1.442(8) . ?
N70 C71 1.501(8) . ?
C71 C72 1.516(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 N73 1.489(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
N73 C74 1.365(7) . ?
N73 C84 1.443(7) . ?
C75 C80 1.369(9) . ?
C75 C76 1.401(9) . ?
C76 C77 1.435(9) . ?
C76 C83 1.491(10) . ?
C77 C78 1.352(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.402(11) . ?
C78 C82 1.526(10) . ?
C79 C80 1.396(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.525(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.403(8) . ?
C84 C85 1.413(8) . ?
C85 C86 1.397(9) . ?
C85 C92 1.503(9) . ?
C86 C87 1.393(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.379(9) . ?
C87 C91 1.519(8) . ?
C88 C89 1.404(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.509(8) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 Cl95 1.753(6) . ?
C93 Cl94 1.755(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C96 Cl98 1.731(9) . ?
C96 Cl97 1.791(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
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 0.000 0.500 690.7 230.2
2 1.000 0.500 1.000 690.6 230.1
