#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/05/4070519.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_4070519
loop_
_publ_author_name
'Grime, Richard W.'
'Helliwell, Madeleine'
'Hussain, Zaffar I.'
'Lancashire, Hannah N.'
'Mason, Christopher R.'
'McDouall, Joseph J. W.'
'Mydlowski, Christopher M.'
'Whiteley, Mark W.'
_publ_contact_author
;
Madeleine Helliwell 

;
_publ_section_title
;
 Metallacumulenylidene Complexes in the Cycloheptatrienyl Molybdenum
 Series [Mo{(C)nCR2}L2(η-C7H7)]+(n= 0−2; L2= P-Donor
 Ligand). X-ray Crystal Structures of
 [Mo{CC(H)Ph}{P(OMe)3}2(η-C7H7)][BF4] and
 [Mo(CCCPh2)(dppe)(η-C7H7)][PF6] and DFT Investigation of
 Cumulenylidene Ligand Orientations
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              857
_journal_paper_doi               10.1021/om700920t
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C48.25 H41.5 Cl0.5 F6 Mo P3'
_chemical_formula_weight         941.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5260(8)
_cell_length_b                   17.7669(13)
_cell_length_c                   20.4687(15)
_cell_measurement_reflns_used    6703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.29
_cell_volume                     4132.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23732
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0483
_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)+(0.0666P)²+6.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                6961
_reflns_number_total             8425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compd9cif.cif
_cod_data_source_block           s2132abs
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C48.25 H41.50 Cl0.50 F6 Mo P3'
_cod_database_code               4070519
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
Mo1 Mo 0.97148(2) 0.786804(15) 0.450415(14) 0.02270(10) Uani 1 1 d .
P1 P 1.02384(7) 0.82223(5) 0.34008(4) 0.02419(19) Uani 1 1 d .
P2 P 0.77955(7) 0.76628(5) 0.37432(4) 0.02493(19) Uani 1 1 d .
C1 C 0.9874(3) 0.68168(19) 0.41897(16) 0.0241(7) Uani 1 1 d .
C2 C 0.9907(3) 0.61438(19) 0.40024(16) 0.0256(7) Uani 1 1 d .
C3 C 0.9933(3) 0.53998(18) 0.38620(16) 0.0248(7) Uani 1 1 d .
C4 C 1.0973(3) 0.50534(19) 0.36461(16) 0.0264(7) Uani 1 1 d .
C5 C 1.1738(3) 0.5479(2) 0.33325(19) 0.0339(8) Uani 1 1 d .
H5 H 1.1566 0.5982 0.3233 0.041 Uiso 1 1 calc R
C6 C 1.2747(3) 0.5163(2) 0.3169(2) 0.0398(9) Uani 1 1 d .
H6 H 1.3237 0.5450 0.2950 0.048 Uiso 1 1 calc R
C7 C 1.3032(3) 0.4421(2) 0.33281(19) 0.0347(8) Uani 1 1 d .
H7 H 1.3715 0.4211 0.3221 0.042 Uiso 1 1 calc R
C8 C 1.2297(3) 0.3995(2) 0.36479(17) 0.0302(8) Uani 1 1 d .
H8 H 1.2493 0.3500 0.3767 0.036 Uiso 1 1 calc R
C9 C 1.1265(3) 0.43056(19) 0.37909(17) 0.0275(7) Uani 1 1 d .
H9 H 1.0757 0.4007 0.3988 0.033 Uiso 1 1 calc R
C10 C 0.8936(3) 0.49135(18) 0.39803(17) 0.0258(7) Uani 1 1 d .
C11 C 0.8444(3) 0.4377(2) 0.35220(18) 0.0320(8) Uani 1 1 d .
H11 H 0.8733 0.4321 0.3127 0.038 Uiso 1 1 calc R
C12 C 0.7534(3) 0.3930(2) 0.3647(2) 0.0378(9) Uani 1 1 d .
H12 H 0.7195 0.3584 0.3331 0.045 Uiso 1 1 calc R
C13 C 0.7116(3) 0.3992(2) 0.4246(2) 0.0374(9) Uani 1 1 d .
H13 H 0.6516 0.3678 0.4336 0.045 Uiso 1 1 calc R
C14 C 0.7600(3) 0.4521(2) 0.47016(18) 0.0326(8) Uani 1 1 d .
H14 H 0.7327 0.4566 0.5102 0.039 Uiso 1 1 calc R
C15 C 0.8488(3) 0.4985(2) 0.45666(17) 0.0280(7) Uani 1 1 d .
H15 H 0.8792 0.5351 0.4872 0.034 Uiso 1 1 calc R
C16 C 0.8721(4) 0.8368(2) 0.52776(19) 0.0392(9) Uani 1 1 d .
H16 H 0.7914 0.8417 0.5264 0.047 Uiso 1 1 calc R
C17 C 0.9223(4) 0.7680(2) 0.55422(18) 0.0352(8) Uani 1 1 d .
H17 H 0.8727 0.7355 0.5721 0.042 Uiso 1 1 calc R
C18 C 1.0380(4) 0.7442(2) 0.55625(18) 0.0356(9) Uani 1 1 d .
H18 H 1.0549 0.6971 0.5753 0.043 Uiso 1 1 calc R
C19 C 1.1331(4) 0.7795(2) 0.53423(19) 0.0377(9) Uani 1 1 d .
H19 H 1.2037 0.7530 0.5409 0.045 Uiso 1 1 calc R
C20 C 1.1349(4) 0.8498(2) 0.5034(2) 0.0423(10) Uani 1 1 d .
H20 H 1.2052 0.8630 0.4898 0.051 Uiso 1 1 calc R
C21 C 1.0434(4) 0.9029(2) 0.49049(19) 0.0428(10) Uani 1 1 d .
H21 H 1.0622 0.9473 0.4705 0.051 Uiso 1 1 calc R
C22 C 0.9283(4) 0.8985(2) 0.5033(2) 0.0429(10) Uani 1 1 d .
H22 H 0.8831 0.9419 0.4947 0.051 Uiso 1 1 calc R
C23 C 0.8950(3) 0.8087(2) 0.27480(17) 0.0295(7) Uani 1 1 d .
H23A H 0.8497 0.8550 0.2688 0.035 Uiso 1 1 calc R
H23B H 0.9211 0.7970 0.2333 0.035 Uiso 1 1 calc R
C24 C 0.8174(3) 0.7452(2) 0.29271(17) 0.0269(7) Uani 1 1 d .
H24A H 0.8590 0.6977 0.2940 0.032 Uiso 1 1 calc R
H24B H 0.7464 0.7415 0.2599 0.032 Uiso 1 1 calc R
C25 C 1.0695(3) 0.91977(19) 0.32950(17) 0.0293(8) Uani 1 1 d .
C26 C 1.1875(4) 0.9390(2) 0.3419(2) 0.0448(10) Uani 1 1 d .
H26 H 1.2439 0.9014 0.3518 0.054 Uiso 1 1 calc R
C27 C 1.2226(4) 1.0134(2) 0.3397(3) 0.0542(12) Uani 1 1 d .
H27 H 1.3024 1.0251 0.3482 0.065 Uiso 1 1 calc R
C28 C 1.1418(4) 1.0699(2) 0.3252(2) 0.0436(10) Uani 1 1 d .
H28 H 1.1659 1.1198 0.3246 0.052 Uiso 1 1 calc R
C29 C 1.0257(5) 1.0518(2) 0.3117(2) 0.0549(12) Uani 1 1 d .
H29 H 0.9700 1.0896 0.3009 0.066 Uiso 1 1 calc R
C30 C 0.9893(4) 0.9770(2) 0.3138(2) 0.0498(11) Uani 1 1 d .
H30 H 0.9094 0.9657 0.3045 0.060 Uiso 1 1 calc R
C31 C 1.1428(3) 0.76860(18) 0.31375(17) 0.0254(7) Uani 1 1 d .
C32 C 1.2375(3) 0.7468(2) 0.36078(19) 0.0339(8) Uani 1 1 d .
H32 H 1.2363 0.7554 0.4055 0.041 Uiso 1 1 calc R
C33 C 1.3347(3) 0.7121(2) 0.3412(2) 0.0388(9) Uani 1 1 d .
H33 H 1.3991 0.6990 0.3729 0.047 Uiso 1 1 calc R
C34 C 1.3360(3) 0.6972(2) 0.2754(2) 0.0365(9) Uani 1 1 d .
H34 H 1.4010 0.6738 0.2628 0.044 Uiso 1 1 calc R
C35 C 1.2415(3) 0.7167(2) 0.2285(2) 0.0357(8) Uani 1 1 d .
H35 H 1.2414 0.7053 0.1841 0.043 Uiso 1 1 calc R
C36 C 1.1455(3) 0.7536(2) 0.24745(19) 0.0330(8) Uani 1 1 d .
H36 H 1.0828 0.7683 0.2153 0.040 Uiso 1 1 calc R
C37 C 0.6763(3) 0.8442(2) 0.35266(19) 0.0339(8) Uani 1 1 d .
C38 C 0.7119(4) 0.9187(2) 0.3648(2) 0.0467(10) Uani 1 1 d .
H38 H 0.7869 0.9284 0.3879 0.056 Uiso 1 1 calc R
C39 C 0.6383(5) 0.9784(3) 0.3432(3) 0.0585(13) Uani 1 1 d .
H39 H 0.6635 1.0277 0.3517 0.070 Uiso 1 1 calc R
C40 C 0.5265(4) 0.9637(3) 0.3087(3) 0.0605(14) Uani 1 1 d .
H40 H 0.4752 1.0033 0.2953 0.073 Uiso 1 1 calc R
C41 C 0.4918(4) 0.8921(3) 0.2945(3) 0.0593(13) Uani 1 1 d .
H41 H 0.4178 0.8827 0.2700 0.071 Uiso 1 1 calc R
C42 C 0.5663(4) 0.8320(3) 0.3164(2) 0.0486(11) Uani 1 1 d .
H42 H 0.5411 0.7830 0.3064 0.058 Uiso 1 1 calc R
C43 C 0.6874(3) 0.6887(2) 0.39341(18) 0.0278(7) Uani 1 1 d .
C44 C 0.6574(3) 0.6287(2) 0.34970(18) 0.0300(8) Uani 1 1 d .
H44 H 0.6857 0.6271 0.3098 0.036 Uiso 1 1 calc R
C45 C 0.5854(3) 0.5714(2) 0.36584(19) 0.0329(8) Uani 1 1 d .
H45 H 0.5644 0.5320 0.3363 0.039 Uiso 1 1 calc R
C46 C 0.5444(3) 0.5727(2) 0.42592(19) 0.0340(8) Uani 1 1 d .
H46 H 0.4967 0.5340 0.4368 0.041 Uiso 1 1 calc R
C47 C 0.5745(3) 0.6314(2) 0.46927(19) 0.0358(8) Uani 1 1 d .
H47 H 0.5471 0.6323 0.5095 0.043 Uiso 1 1 calc R
C48 C 0.6458(3) 0.6893(2) 0.45322(19) 0.0327(8) Uani 1 1 d .
H48 H 0.6657 0.7288 0.4828 0.039 Uiso 1 1 calc R
P3 P 0.52857(10) 0.69865(6) 0.11924(6) 0.0404(3) Uani 1 1 d .
F1 F 0.6574(3) 0.7286(2) 0.1170(3) 0.1082(14) Uani 1 1 d .
F2 F 0.4942(4) 0.77050(19) 0.1554(2) 0.1028(13) Uani 1 1 d .
F3 F 0.5756(3) 0.66093(18) 0.18884(16) 0.0736(9) Uiso 1 1 d .
F4 F 0.4777(4) 0.7336(2) 0.04869(18) 0.0961(13) Uani 1 1 d .
F5 F 0.4032(2) 0.6650(2) 0.12016(15) 0.0718(9) Uani 1 1 d .
F6 F 0.5642(4) 0.6254(2) 0.0843(2) 0.1028(13) Uani 1 1 d .
Cl1S Cl 0.6292(4) 0.4900(2) 0.00493(19) 0.0392(8) Uani 0.25 1 d P
Cl2S Cl 0.5447(6) 0.4005(5) 0.0478(3) 0.100(2) Uani 0.25 1 d P
C1S C 0.514(2) 0.4748(12) 0.0152(11) 0.065(6) Uiso 0.25 1 d P
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'
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'
Mo Mo -1.6832 0.6857 '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
C1 Mo1 C16 132.25(14) . .
C1 Mo1 C20 119.70(15) . .
C16 Mo1 C20 87.13(15) . .
C1 Mo1 C18 87.79(14) . .
C16 Mo1 C18 66.58(15) . .
C20 Mo1 C18 66.34(14) . .
C1 Mo1 C17 102.20(13) . .
C16 Mo1 C17 35.99(14) . .
C20 Mo1 C17 86.80(14) . .
C18 Mo1 C17 35.15(14) . .
C1 Mo1 C19 94.62(14) . .
C16 Mo1 C19 86.73(15) . .
C20 Mo1 C19 35.33(14) . .
C18 Mo1 C19 35.34(14) . .
C17 Mo1 C19 66.54(15) . .
C1 Mo1 C21 154.13(15) . .
C16 Mo1 C21 66.42(15) . .
C20 Mo1 C21 35.44(16) . .
C18 Mo1 C21 85.22(14) . .
C17 Mo1 C21 86.07(14) . .
C19 Mo1 C21 65.94(15) . .
C1 Mo1 C22 167.51(14) . .
C16 Mo1 C22 35.27(15) . .
C20 Mo1 C22 65.94(16) . .
C18 Mo1 C22 84.68(14) . .
C17 Mo1 C22 66.15(14) . .
C19 Mo1 C22 84.96(15) . .
C21 Mo1 C22 34.77(16) . .
C1 Mo1 P2 77.46(10) . .
C16 Mo1 P2 89.68(10) . .
C20 Mo1 P2 158.48(12) . .
C18 Mo1 P2 131.03(10) . .
C17 Mo1 P2 102.89(10) . .
C19 Mo1 P2 165.47(10) . .
C21 Mo1 P2 125.03(12) . .
C22 Mo1 P2 100.12(11) . .
C1 Mo1 P1 84.01(10) . .
C16 Mo1 P1 138.51(11) . .
C20 Mo1 P1 90.07(10) . .
C18 Mo1 P1 146.70(10) . .
C17 Mo1 P1 173.79(10) . .
C19 Mo1 P1 113.29(11) . .
C21 Mo1 P1 88.27(10) . .
C22 Mo1 P1 107.66(11) . .
P2 Mo1 P1 78.34(3) . .
C31 P1 C25 102.34(16) . .
C31 P1 C23 105.84(17) . .
C25 P1 C23 104.49(17) . .
C31 P1 Mo1 116.11(11) . .
C25 P1 Mo1 117.36(12) . .
C23 P1 Mo1 109.51(11) . .
C43 P2 C37 104.23(17) . .
C43 P2 C24 106.06(16) . .
C37 P2 C24 100.21(17) . .
C43 P2 Mo1 117.49(12) . .
C37 P2 Mo1 120.67(13) . .
C24 P2 Mo1 106.01(11) . .
C2 C1 Mo1 176.1(3) . .
C1 C2 C3 174.4(4) . .
C2 C3 C4 121.1(3) . .
C2 C3 C10 119.1(3) . .
C4 C3 C10 119.5(3) . .
C9 C4 C5 117.8(3) . .
C9 C4 C3 120.9(3) . .
C5 C4 C3 121.2(3) . .
C6 C5 C4 120.9(3) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.4(4) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 119.6(3) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 119.9(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C4 121.4(3) . .
C8 C9 H9 119.3 . .
C4 C9 H9 119.3 . .
C15 C10 C11 118.5(3) . .
C15 C10 C3 119.7(3) . .
C11 C10 C3 121.8(3) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 120.4(4) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 120.3(3) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.9(3) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
C22 C16 C17 128.6(4) . .
C22 C16 Mo1 75.1(2) . .
C17 C16 Mo1 73.1(2) . .
C22 C16 H16 115.7 . .
C17 C16 H16 115.7 . .
Mo1 C16 H16 129.1 . .
C18 C17 C16 126.9(4) . .
C18 C17 Mo1 72.0(2) . .
C16 C17 Mo1 70.9(2) . .
C18 C17 H17 116.6 . .
C16 C17 H17 116.6 . .
Mo1 C17 H17 135.4 . .
C17 C18 C19 130.6(4) . .
C17 C18 Mo1 72.9(2) . .
C19 C18 Mo1 72.9(2) . .
C17 C18 H18 114.7 . .
C19 C18 H18 114.7 . .
Mo1 C18 H18 134.8 . .
C20 C19 C18 128.0(4) . .
C20 C19 Mo1 71.8(2) . .
C18 C19 Mo1 71.8(2) . .
C20 C19 H19 116.0 . .
C18 C19 H19 116.0 . .
Mo1 C19 H19 135.5 . .
C19 C20 C21 128.0(4) . .
C19 C20 Mo1 72.9(2) . .
C21 C20 Mo1 73.1(2) . .
C19 C20 H20 116.0 . .
C21 C20 H20 116.0 . .
Mo1 C20 H20 131.8 . .
C22 C21 C20 129.3(4) . .
C22 C21 Mo1 73.9(2) . .
C20 C21 Mo1 71.5(2) . .
C22 C21 H21 115.4 . .
C20 C21 H21 115.4 . .
Mo1 C21 H21 133.9 . .
C21 C22 C16 128.2(4) . .
C21 C22 Mo1 71.3(2) . .
C16 C22 Mo1 69.6(2) . .
C21 C22 H22 115.9 . .
C16 C22 H22 115.9 . .
Mo1 C22 H22 139.9 . .
C24 C23 P1 110.9(2) . .
C24 C23 H23A 109.5 . .
P1 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
P1 C23 H23B 109.5 . .
H23A C23 H23B 108.0 . .
C23 C24 P2 107.9(2) . .
C23 C24 H24A 110.1 . .
P2 C24 H24A 110.1 . .
C23 C24 H24B 110.1 . .
P2 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C30 C25 C26 117.5(4) . .
C30 C25 P1 122.0(3) . .
C26 C25 P1 120.3(3) . .
C25 C26 C27 120.9(4) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 121.0(4) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C29 C28 C27 118.8(4) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C30 120.7(4) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C25 C30 C29 121.1(4) . .
C25 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C32 C31 C36 118.8(3) . .
C32 C31 P1 119.0(3) . .
C36 C31 P1 122.0(3) . .
C31 C32 C33 120.1(4) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 120.5(4) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C33 120.1(4) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 119.8(4) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 120.7(4) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C42 C37 C38 117.5(4) . .
C42 C37 P2 121.0(3) . .
C38 C37 P2 121.0(3) . .
C39 C38 C37 121.6(4) . .
C39 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C38 C39 C40 119.1(5) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C41 C40 C39 120.2(4) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 120.5(5) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C37 C42 C41 121.1(4) . .
C37 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C48 C43 C44 119.0(3) . .
C48 C43 P2 118.9(3) . .
C44 C43 P2 122.1(3) . .
C45 C44 C43 120.1(3) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.3(4) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C47 C46 C45 119.8(3) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C46 C47 C48 120.3(4) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C43 C48 C47 120.5(4) . .
C43 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
F2 P3 F5 90.0(2) . .
F2 P3 F6 178.7(3) . .
F5 P3 F6 90.1(2) . .
F2 P3 F1 93.0(2) . .
F5 P3 F1 177.0(2) . .
F6 P3 F1 87.0(2) . .
F2 P3 F3 89.7(2) . .
F5 P3 F3 90.29(17) . .
F6 P3 F3 89.0(2) . .
F1 P3 F3 89.2(2) . .
F2 P3 F4 91.5(2) . .
F5 P3 F4 87.7(2) . .
F6 P3 F4 89.7(2) . .
F1 P3 F4 92.7(2) . .
F3 P3 F4 177.6(2) . .
C1S Cl1S C1S 39.2(14) . 3_665
C1S Cl1S Cl2S 44.4(9) . .
C1S Cl1S Cl2S 83.4(8) 3_665 .
C1S Cl2S Cl1S 41.0(10) . .
C1S C1S Cl1S 88(3) 3_665 .
C1S C1S Cl2S 172(3) 3_665 .
Cl1S C1S Cl2S 94.6(14) . .
C1S C1S Cl1S 53(2) 3_665 3_665
Cl1S C1S Cl1S 140.8(14) . 3_665
Cl2S C1S Cl1S 124.2(15) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 1.994(3) .
Mo1 C16 2.284(4) .
Mo1 C20 2.301(4) .
Mo1 C18 2.302(4) .
Mo1 C17 2.313(4) .
Mo1 C19 2.316(4) .
Mo1 C21 2.321(4) .
Mo1 C22 2.355(4) .
Mo1 P2 2.5102(9) .
Mo1 P1 2.5132(9) .
P1 C31 1.824(3) .
P1 C25 1.835(3) .
P1 C23 1.840(4) .
P2 C43 1.822(4) .
P2 C37 1.830(4) .
P2 C24 1.834(3) .
C1 C2 1.258(5) .
C2 C3 1.354(5) .
C3 C4 1.479(5) .
C3 C10 1.490(5) .
C4 C9 1.390(5) .
C4 C5 1.397(5) .
C5 C6 1.382(5) .
C5 H5 0.9300 .
C6 C7 1.384(5) .
C6 H6 0.9300 .
C7 C8 1.380(5) .
C7 H7 0.9300 .
C8 C9 1.386(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.389(5) .
C10 C11 1.390(5) .
C11 C12 1.373(5) .
C11 H11 0.9300 .
C12 C13 1.394(6) .
C12 H12 0.9300 .
C13 C14 1.376(6) .
C13 H13 0.9300 .
C14 C15 1.378(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C22 1.407(6) .
C16 C17 1.421(6) .
C16 H16 0.9300 .
C17 C18 1.394(6) .
C17 H17 0.9300 .
C18 C19 1.402(6) .
C18 H18 0.9300 .
C19 C20 1.401(6) .
C19 H19 0.9300 .
C20 C21 1.407(6) .
C20 H20 0.9300 .
C21 C22 1.397(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.522(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.376(5) .
C25 C26 1.383(5) .
C26 C27 1.386(6) .
C26 H26 0.9300 .
C27 C28 1.368(7) .
C27 H27 0.9300 .
C28 C29 1.359(7) .
C28 H28 0.9300 .
C29 C30 1.397(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.384(5) .
C31 C36 1.388(5) .
C32 C33 1.395(5) .
C32 H32 0.9300 .
C33 C34 1.375(6) .
C33 H33 0.9300 .
C34 C35 1.371(6) .
C34 H34 0.9300 .
C35 C36 1.396(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.375(6) .
C37 C38 1.395(6) .
C38 C39 1.384(6) .
C38 H38 0.9300 .
C39 C40 1.386(8) .
C39 H39 0.9300 .
C40 C41 1.352(7) .
C40 H40 0.9300 .
C41 C42 1.395(6) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C48 1.388(5) .
C43 C44 1.398(5) .
C44 C45 1.387(5) .
C44 H44 0.9300 .
C45 C46 1.389(5) .
C45 H45 0.9300 .
C46 C47 1.375(6) .
C46 H46 0.9300 .
C47 C48 1.390(5) .
C47 H47 0.9300 .
C48 H48 0.9300 .
P3 F2 1.560(3) .
P3 F5 1.567(3) .
P3 F6 1.572(3) .
P3 F1 1.585(3) .
P3 F3 1.586(3) .
P3 F4 1.591(4) .
Cl1S C1S 1.40(2) .
Cl1S C1S 1.75(2) 3_665
Cl1S Cl2S 2.130(10) .
Cl2S C1S 1.50(2) .
C1S C1S 1.11(4) 3_665
C1S Cl1S 1.75(2) 3_665
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_4
C1 Mo1 P1 C31 -42.99(16) . .
C16 Mo1 P1 C31 162.6(2) . .
C20 Mo1 P1 C31 76.88(17) . .
C18 Mo1 P1 C31 33.7(2) . .
C17 Mo1 P1 C31 136.6(10) . .
C19 Mo1 P1 C31 49.48(17) . .
C21 Mo1 P1 C31 112.28(17) . .
C22 Mo1 P1 C31 141.58(17) . .
P2 Mo1 P1 C31 -121.38(13) . .
C1 Mo1 P1 C25 -164.43(17) . .
C16 Mo1 P1 C25 41.2(2) . .
C20 Mo1 P1 C25 -44.55(18) . .
C18 Mo1 P1 C25 -87.8(2) . .
C17 Mo1 P1 C25 15.2(10) . .
C19 Mo1 P1 C25 -71.96(17) . .
C21 Mo1 P1 C25 -9.15(18) . .
C22 Mo1 P1 C25 20.14(18) . .
P2 Mo1 P1 C25 117.19(14) . .
C1 Mo1 P1 C23 76.75(16) . .
C16 Mo1 P1 C23 -77.6(2) . .
C20 Mo1 P1 C23 -163.38(18) . .
C18 Mo1 P1 C23 153.4(2) . .
C17 Mo1 P1 C23 -103.7(10) . .
C19 Mo1 P1 C23 169.22(17) . .
C21 Mo1 P1 C23 -127.98(18) . .
C22 Mo1 P1 C23 -98.68(18) . .
P2 Mo1 P1 C23 -1.64(13) . .
C1 Mo1 P2 C43 58.61(16) . .
C16 Mo1 P2 C43 -75.02(17) . .
C20 Mo1 P2 C43 -156.3(3) . .
C18 Mo1 P2 C43 -17.14(19) . .
C17 Mo1 P2 C43 -41.24(17) . .
C19 Mo1 P2 C43 0.6(4) . .
C21 Mo1 P2 C43 -135.51(18) . .
C22 Mo1 P2 C43 -108.88(17) . .
P1 Mo1 P2 C43 144.99(13) . .
C1 Mo1 P2 C37 -172.29(17) . .
C16 Mo1 P2 C37 54.08(18) . .
C20 Mo1 P2 C37 -27.2(3) . .
C18 Mo1 P2 C37 111.96(19) . .
C17 Mo1 P2 C37 87.85(17) . .
C19 Mo1 P2 C37 129.7(4) . .
C21 Mo1 P2 C37 -6.42(19) . .
C22 Mo1 P2 C37 20.21(18) . .
P1 Mo1 P2 C37 -85.92(14) . .
C1 Mo1 P2 C24 -59.67(15) . .
C16 Mo1 P2 C24 166.70(16) . .
C20 Mo1 P2 C24 85.4(3) . .
C18 Mo1 P2 C24 -135.42(18) . .
C17 Mo1 P2 C24 -159.52(16) . .
C19 Mo1 P2 C24 -117.7(4) . .
C21 Mo1 P2 C24 106.21(17) . .
C22 Mo1 P2 C24 132.84(16) . .
P1 Mo1 P2 C24 26.71(12) . .
C16 Mo1 C1 C2 27(4) . .
C20 Mo1 C1 C2 143(4) . .
C18 Mo1 C1 C2 82(4) . .
C17 Mo1 C1 C2 50(4) . .
C19 Mo1 C1 C2 117(4) . .
C21 Mo1 C1 C2 156(4) . .
C22 Mo1 C1 C2 29(5) . .
P2 Mo1 C1 C2 -51(4) . .
P1 Mo1 C1 C2 -130(4) . .
Mo1 C1 C2 C3 -58(7) . .
C1 C2 C3 C4 -118(4) . .
C1 C2 C3 C10 57(4) . .
C2 C3 C4 C9 149.9(3) . .
C10 C3 C4 C9 -25.1(5) . .
C2 C3 C4 C5 -25.6(5) . .
C10 C3 C4 C5 159.5(3) . .
C9 C4 C5 C6 0.4(6) . .
C3 C4 C5 C6 176.0(4) . .
C4 C5 C6 C7 -1.6(6) . .
C5 C6 C7 C8 0.5(6) . .
C6 C7 C8 C9 1.7(6) . .
C7 C8 C9 C4 -3.0(5) . .
C5 C4 C9 C8 1.9(5) . .
C3 C4 C9 C8 -173.7(3) . .
C2 C3 C10 C15 -44.8(5) . .
C4 C3 C10 C15 130.3(3) . .
C2 C3 C10 C11 136.1(4) . .
C4 C3 C10 C11 -48.8(5) . .
C15 C10 C11 C12 0.1(5) . .
C3 C10 C11 C12 179.2(3) . .
C10 C11 C12 C13 -2.1(6) . .
C11 C12 C13 C14 2.0(6) . .
C12 C13 C14 C15 0.0(6) . .
C13 C14 C15 C10 -2.0(5) . .
C11 C10 C15 C14 1.9(5) . .
C3 C10 C15 C14 -177.2(3) . .
C1 Mo1 C16 C22 179.2(2) . .
C20 Mo1 C16 C22 50.5(3) . .
C18 Mo1 C16 C22 115.9(3) . .
C17 Mo1 C16 C22 139.0(4) . .
C19 Mo1 C16 C22 85.9(3) . .
C21 Mo1 C16 C22 20.8(2) . .
P2 Mo1 C16 C22 -108.2(2) . .
P1 Mo1 C16 C22 -36.3(3) . .
C1 Mo1 C16 C17 40.1(3) . .
C20 Mo1 C16 C17 -88.5(2) . .
C18 Mo1 C16 C17 -23.1(2) . .
C19 Mo1 C16 C17 -53.1(2) . .
C21 Mo1 C16 C17 -118.3(3) . .
C22 Mo1 C16 C17 -139.0(4) . .
P2 Mo1 C16 C17 112.8(2) . .
P1 Mo1 C16 C17 -175.37(17) . .
C22 C16 C17 C18 -6.1(6) . .
Mo1 C16 C17 C18 48.0(4) . .
C22 C16 C17 Mo1 -54.2(4) . .
C1 Mo1 C17 C18 67.9(2) . .
C16 Mo1 C17 C18 -141.3(3) . .
C20 Mo1 C17 C18 -51.8(2) . .
C19 Mo1 C17 C18 -21.8(2) . .
C21 Mo1 C17 C18 -87.3(2) . .
C22 Mo1 C17 C18 -116.8(3) . .
P2 Mo1 C17 C18 147.7(2) . .
P1 Mo1 C17 C18 -111.6(10) . .
C1 Mo1 C17 C16 -150.8(2) . .
C20 Mo1 C17 C16 89.5(3) . .
C18 Mo1 C17 C16 141.3(3) . .
C19 Mo1 C17 C16 119.4(3) . .
C21 Mo1 C17 C16 54.0(3) . .
C22 Mo1 C17 C16 24.5(2) . .
P2 Mo1 C17 C16 -71.1(2) . .
P1 Mo1 C17 C16 29.6(11) . .
C16 C17 C18 C19 0.3(7) . .
Mo1 C17 C18 C19 47.9(4) . .
C16 C17 C18 Mo1 -47.6(4) . .
C1 Mo1 C18 C17 -115.0(2) . .
C16 Mo1 C18 C17 23.6(2) . .
C20 Mo1 C18 C17 121.1(3) . .
C19 Mo1 C18 C17 143.8(4) . .
C21 Mo1 C18 C17 90.0(2) . .
C22 Mo1 C18 C17 55.0(2) . .
P2 Mo1 C18 C17 -43.7(3) . .
P1 Mo1 C18 C17 169.45(17) . .
C1 Mo1 C18 C19 101.2(2) . .
C16 Mo1 C18 C19 -120.2(3) . .
C20 Mo1 C18 C19 -22.8(2) . .
C17 Mo1 C18 C19 -143.8(4) . .
C21 Mo1 C18 C19 -53.9(2) . .
C22 Mo1 C18 C19 -88.8(2) . .
P2 Mo1 C18 C19 172.42(18) . .
P1 Mo1 C18 C19 25.6(3) . .
C17 C18 C19 C20 -0.4(7) . .
Mo1 C18 C19 C20 47.6(4) . .
C17 C18 C19 Mo1 -47.9(4) . .
C1 Mo1 C19 C20 138.2(3) . .
C16 Mo1 C19 C20 -89.6(3) . .
C18 Mo1 C19 C20 -142.2(4) . .
C17 Mo1 C19 C20 -120.5(3) . .
C21 Mo1 C19 C20 -24.1(2) . .
C22 Mo1 C19 C20 -54.3(3) . .
P2 Mo1 C19 C20 -165.6(3) . .
P1 Mo1 C19 C20 52.8(3) . .
C1 Mo1 C19 C18 -79.6(2) . .
C16 Mo1 C19 C18 52.6(2) . .
C20 Mo1 C19 C18 142.2(4) . .
C17 Mo1 C19 C18 21.7(2) . .
C21 Mo1 C19 C18 118.2(3) . .
C22 Mo1 C19 C18 87.9(2) . .
P2 Mo1 C19 C18 -23.4(6) . .
P1 Mo1 C19 C18 -165.0(2) . .
C18 C19 C20 C21 3.6(7) . .
Mo1 C19 C20 C21 51.2(4) . .
C18 C19 C20 Mo1 -47.6(4) . .
C1 Mo1 C20 C19 -49.9(3) . .
C16 Mo1 C20 C19 88.4(3) . .
C18 Mo1 C20 C19 22.8(2) . .
C17 Mo1 C20 C19 52.4(3) . .
C21 Mo1 C20 C19 140.1(4) . .
C22 Mo1 C20 C19 117.6(3) . .
P2 Mo1 C20 C19 170.2(2) . .
P1 Mo1 C20 C19 -133.0(2) . .
C1 Mo1 C20 C21 170.1(2) . .
C16 Mo1 C20 C21 -51.7(2) . .
C18 Mo1 C20 C21 -117.3(3) . .
C17 Mo1 C20 C21 -87.7(2) . .
C19 Mo1 C20 C21 -140.1(4) . .
C22 Mo1 C20 C21 -22.4(2) . .
P2 Mo1 C20 C21 30.1(4) . .
P1 Mo1 C20 C21 86.9(2) . .
C19 C20 C21 C22 -1.7(7) . .
Mo1 C20 C21 C22 49.4(4) . .
C19 C20 C21 Mo1 -51.1(4) . .
C1 Mo1 C21 C22 -162.4(3) . .
C16 Mo1 C21 C22 -21.0(2) . .
C20 Mo1 C21 C22 -142.3(4) . .
C18 Mo1 C21 C22 -87.5(3) . .
C17 Mo1 C21 C22 -52.3(3) . .
C19 Mo1 C21 C22 -118.3(3) . .
P2 Mo1 C21 C22 50.7(3) . .
P1 Mo1 C21 C22 125.1(2) . .
C1 Mo1 C21 C20 -20.1(4) . .
C16 Mo1 C21 C20 121.3(3) . .
C18 Mo1 C21 C20 54.8(2) . .
C17 Mo1 C21 C20 90.0(2) . .
C19 Mo1 C21 C20 24.0(2) . .
C22 Mo1 C21 C20 142.3(4) . .
P2 Mo1 C21 C20 -167.00(19) . .
P1 Mo1 C21 C20 -92.5(2) . .
C20 C21 C22 C16 -5.7(7) . .
Mo1 C21 C22 C16 42.8(4) . .
C20 C21 C22 Mo1 -48.5(4) . .
C17 C16 C22 C21 10.0(7) . .
Mo1 C16 C22 C21 -43.4(4) . .
C17 C16 C22 Mo1 53.4(4) . .
C1 Mo1 C22 C21 142.4(6) . .
C16 Mo1 C22 C21 145.3(4) . .
C20 Mo1 C22 C21 22.8(2) . .
C18 Mo1 C22 C21 89.3(3) . .
C17 Mo1 C22 C21 120.3(3) . .
C19 Mo1 C22 C21 53.8(3) . .
P2 Mo1 C22 C21 -139.9(2) . .
P1 Mo1 C22 C21 -59.1(2) . .
C1 Mo1 C22 C16 -2.8(8) . .
C20 Mo1 C22 C16 -122.4(3) . .
C18 Mo1 C22 C16 -56.0(3) . .
C17 Mo1 C22 C16 -24.9(2) . .
C19 Mo1 C22 C16 -91.5(3) . .
C21 Mo1 C22 C16 -145.3(4) . .
P2 Mo1 C22 C16 74.8(2) . .
P1 Mo1 C22 C16 155.7(2) . .
C31 P1 C23 C24 95.6(3) . .
C25 P1 C23 C24 -156.8(2) . .
Mo1 P1 C23 C24 -30.3(3) . .
P1 C23 C24 P2 54.9(3) . .
C43 P2 C24 C23 -179.8(2) . .
C37 P2 C24 C23 72.0(3) . .
Mo1 P2 C24 C23 -54.2(2) . .
C31 P1 C25 C30 149.5(4) . .
C23 P1 C25 C30 39.3(4) . .
Mo1 P1 C25 C30 -82.2(4) . .
C31 P1 C25 C26 -35.2(4) . .
C23 P1 C25 C26 -145.4(3) . .
Mo1 P1 C25 C26 93.1(3) . .
C30 C25 C26 C27 1.2(7) . .
P1 C25 C26 C27 -174.3(4) . .
C25 C26 C27 C28 -0.1(7) . .
C26 C27 C28 C29 -1.2(7) . .
C27 C28 C29 C30 1.2(7) . .
C26 C25 C30 C29 -1.1(7) . .
P1 C25 C30 C29 174.3(4) . .
C28 C29 C30 C25 -0.1(8) . .
C25 P1 C31 C32 92.3(3) . .
C23 P1 C31 C32 -158.6(3) . .
Mo1 P1 C31 C32 -36.9(3) . .
C25 P1 C31 C36 -83.0(3) . .
C23 P1 C31 C36 26.2(3) . .
Mo1 P1 C31 C36 147.9(3) . .
C36 C31 C32 C33 1.5(5) . .
P1 C31 C32 C33 -173.9(3) . .
C31 C32 C33 C34 -1.9(6) . .
C32 C33 C34 C35 0.3(6) . .
C33 C34 C35 C36 1.8(6) . .
C32 C31 C36 C35 0.6(5) . .
P1 C31 C36 C35 175.8(3) . .
C34 C35 C36 C31 -2.2(6) . .
C43 P2 C37 C42 -38.7(4) . .
C24 P2 C37 C42 70.9(4) . .
Mo1 P2 C37 C42 -173.5(3) . .
C43 P2 C37 C38 149.7(3) . .
C24 P2 C37 C38 -100.7(4) . .
Mo1 P2 C37 C38 15.0(4) . .
C42 C37 C38 C39 2.1(7) . .
P2 C37 C38 C39 173.9(4) . .
C37 C38 C39 C40 0.0(8) . .
C38 C39 C40 C41 -2.3(8) . .
C39 C40 C41 C42 2.4(8) . .
C38 C37 C42 C41 -2.0(7) . .
P2 C37 C42 C41 -173.8(4) . .
C40 C41 C42 C37 -0.2(8) . .
C37 P2 C43 C48 -75.2(3) . .
C24 P2 C43 C48 179.6(3) . .
Mo1 P2 C43 C48 61.3(3) . .
C37 P2 C43 C44 104.8(3) . .
C24 P2 C43 C44 -0.5(3) . .
Mo1 P2 C43 C44 -118.7(3) . .
C48 C43 C44 C45 1.1(5) . .
P2 C43 C44 C45 -178.9(3) . .
C43 C44 C45 C46 -1.1(5) . .
C44 C45 C46 C47 0.6(5) . .
C45 C46 C47 C48 0.0(6) . .
C44 C43 C48 C47 -0.5(5) . .
P2 C43 C48 C47 179.5(3) . .
C46 C47 C48 C43 0.0(6) . .
C1S Cl1S Cl2S C1S -5(2) 3_665 .
Cl2S Cl1S C1S C1S -172(3) . 3_665
C1S Cl1S C1S Cl2S 172(3) 3_665 .
C1S Cl1S C1S Cl1S -0.003(7) 3_665 3_665
Cl2S Cl1S C1S Cl1S -172(3) . 3_665
Cl1S Cl2S C1S C1S 106(25) . 3_665
Cl1S Cl2S C1S Cl1S 174(3) . 3_665
