#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/45/4104589.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_4104589
loop_
_publ_author_name
'Meghan A. Dureen'
'Douglas W. Stephan'
_publ_section_title
;
 Terminal Alkyne Activation by Frustrated and Classical Lewis
 Acid/Phosphine Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8396
_journal_page_last               8397
_journal_paper_doi               10.1021/ja903650w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C47.5 H27 Al Cl F15 P'
_chemical_formula_weight         976.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.4970(10)
_cell_angle_beta                 99.7450(10)
_cell_angle_gamma                115.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7981(3)
_cell_length_b                   12.7991(4)
_cell_length_c                   15.8684(4)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.48
_cell_volume                     2122.25(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34799
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             985
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0648P)²+1.3114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7695
_reflns_number_total             9431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903650w_si_002_4.cif
_cod_data_source_block           (o-C6H4Me)3PC(Ph)=C(H)Al(C6F5)3.0.5(CH2Cl2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'C47.50 H27 Al Cl F15 P'
_cod_database_code               4104589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.24563(5) 0.47684(5) 0.27405(4) 0.02589(13) Uani 1 1 d .
P1 P 0.34041(4) 0.17113(4) 0.20265(3) 0.02114(11) Uani 1 1 d .
F1 F 0.34786(11) 0.69631(10) 0.15795(8) 0.0418(3) Uani 1 1 d .
F2 F 0.57638(13) 0.87775(12) 0.17252(12) 0.0615(4) Uani 1 1 d .
F3 F 0.77199(13) 0.90096(13) 0.30117(13) 0.0736(5) Uani 1 1 d .
F4 F 0.73601(12) 0.73452(14) 0.41273(11) 0.0662(5) Uani 1 1 d .
F5 F 0.50400(12) 0.55364(12) 0.40166(8) 0.0476(3) Uani 1 1 d .
F6 F 0.03112(12) 0.26195(12) 0.33041(10) 0.0541(4) Uani 1 1 d .
F7 F -0.07355(17) 0.22032(18) 0.47061(13) 0.0822(6) Uani 1 1 d .
F8 F 0.0201(2) 0.3864(2) 0.60591(10) 0.0919(7) Uani 1 1 d .
F9 F 0.21766(17) 0.59557(18) 0.59631(9) 0.0782(5) Uani 1 1 d .
F10 F 0.32290(14) 0.63798(13) 0.45659(9) 0.0560(4) Uani 1 1 d .
F11 F 0.16657(11) 0.67885(10) 0.26428(8) 0.0394(3) Uani 1 1 d .
F12 F -0.00888(12) 0.71774(11) 0.15639(9) 0.0455(3) Uani 1 1 d .
F13 F -0.17262(12) 0.55217(12) 0.02760(8) 0.0428(3) Uani 1 1 d .
F14 F -0.15702(10) 0.34780(10) 0.00932(7) 0.0369(3) Uani 1 1 d .
F15 F 0.02125(11) 0.30981(9) 0.11441(8) 0.0362(3) Uani 1 1 d .
C1 C 0.25967(17) 0.33256(16) 0.23945(12) 0.0280(4) Uani 1 1 d .
H1A H 0.1860 0.2622 0.2413 0.034 Uiso 1 1 calc R
C2 C 0.35534(16) 0.31836(14) 0.21409(11) 0.0233(3) Uani 1 1 d .
C3 C 0.47009(17) 0.41575(14) 0.19245(11) 0.0235(3) Uani 1 1 d .
C4 C 0.4543(2) 0.48090(16) 0.12536(12) 0.0315(4) Uani 1 1 d .
H4A H 0.3715 0.4600 0.0920 0.038 Uiso 1 1 calc R
C5 C 0.5588(2) 0.57602(18) 0.10713(13) 0.0389(5) Uani 1 1 d .
H5A H 0.5473 0.6198 0.0612 0.047 Uiso 1 1 calc R
C6 C 0.6794(2) 0.60756(18) 0.15531(15) 0.0412(5) Uani 1 1 d .
H6A H 0.7505 0.6736 0.1431 0.049 Uiso 1 1 calc R
C7 C 0.6967(2) 0.54316(17) 0.22128(14) 0.0360(4) Uani 1 1 d .
H7A H 0.7799 0.5645 0.2540 0.043 Uiso 1 1 calc R
C8 C 0.59310(17) 0.44756(16) 0.23985(12) 0.0284(4) Uani 1 1 d .
H8A H 0.6057 0.4033 0.2851 0.034 Uiso 1 1 calc R
C9 C 0.49410(16) 0.16781(15) 0.21618(12) 0.0266(4) Uani 1 1 d .
C10 C 0.57206(18) 0.20420(15) 0.15416(13) 0.0305(4) Uani 1 1 d .
C11 C 0.6882(2) 0.19683(18) 0.17135(17) 0.0422(5) Uani 1 1 d .
H11A H 0.7430 0.2215 0.1307 0.051 Uiso 1 1 calc R
C12 C 0.7259(2) 0.1552(2) 0.2449(2) 0.0542(7) Uani 1 1 d .
H12A H 0.8060 0.1518 0.2546 0.065 Uiso 1 1 calc R
C13 C 0.6488(2) 0.1186(2) 0.30407(19) 0.0562(7) Uani 1 1 d .
H13A H 0.6747 0.0891 0.3547 0.067 Uiso 1 1 calc R
C14 C 0.5326(2) 0.12456(19) 0.29034(15) 0.0409(5) Uani 1 1 d .
H14A H 0.4790 0.0991 0.3316 0.049 Uiso 1 1 calc R
C15 C 0.5391(2) 0.24788(19) 0.07017(14) 0.0390(5) Uani 1 1 d .
H15A H 0.4560 0.2494 0.0661 0.059 Uiso 1 1 calc R
H15B H 0.5348 0.1962 0.0226 0.059 Uiso 1 1 calc R
H15C H 0.6050 0.3266 0.0671 0.059 Uiso 1 1 calc R
C16 C 0.24966(17) 0.09161(16) 0.28113(12) 0.0266(4) Uani 1 1 d .
C17 C 0.2801(2) 0.13386(19) 0.36809(13) 0.0389(5) Uani 1 1 d .
C18 C 0.1965(3) 0.0696(2) 0.42109(15) 0.0579(7) Uani 1 1 d .
H18A H 0.2154 0.0964 0.4801 0.070 Uiso 1 1 calc R
C19 C 0.0871(3) -0.0318(2) 0.39071(16) 0.0553(7) Uani 1 1 d .
H19A H 0.0318 -0.0729 0.4285 0.066 Uiso 1 1 calc R
C20 C 0.0587(2) -0.07300(19) 0.30543(15) 0.0425(5) Uani 1 1 d .
H20A H -0.0155 -0.1431 0.2843 0.051 Uiso 1 1 calc R
C21 C 0.13904(18) -0.01146(16) 0.25110(13) 0.0306(4) Uani 1 1 d .
H21A H 0.1190 -0.0395 0.1923 0.037 Uiso 1 1 calc R
C22 C 0.3947(2) 0.2452(2) 0.40769(14) 0.0489(6) Uani 1 1 d .
H22A H 0.4456 0.2810 0.3640 0.073 Uiso 1 1 calc R
H22B H 0.4474 0.2277 0.4548 0.073 Uiso 1 1 calc R
H22C H 0.3654 0.2990 0.4300 0.073 Uiso 1 1 calc R
C23 C 0.25228(16) 0.10382(15) 0.09595(11) 0.0233(3) Uani 1 1 d .
C24 C 0.24757(18) -0.00035(16) 0.06222(12) 0.0290(4) Uani 1 1 d .
C25 C 0.1844(2) -0.04012(18) -0.02249(14) 0.0379(5) Uani 1 1 d .
H25A H 0.1798 -0.1103 -0.0467 0.046 Uiso 1 1 calc R
C26 C 0.1284(2) 0.01924(19) -0.07241(13) 0.0388(5) Uani 1 1 d .
H26A H 0.0881 -0.0091 -0.1304 0.047 Uiso 1 1 calc R
C27 C 0.13093(18) 0.11941(17) -0.03804(12) 0.0336(4) Uani 1 1 d .
H27A H 0.0907 0.1595 -0.0718 0.040 Uiso 1 1 calc R
C28 C 0.19247(17) 0.16177(15) 0.04618(12) 0.0261(4) Uani 1 1 d .
H28A H 0.1939 0.2307 0.0701 0.031 Uiso 1 1 calc R
C29 C 0.3068(2) -0.07110(18) 0.11135(15) 0.0404(5) Uani 1 1 d .
H29A H 0.2905 -0.1399 0.0746 0.061 Uiso 1 1 calc R
H29B H 0.2690 -0.0955 0.1624 0.061 Uiso 1 1 calc R
H29C H 0.3993 -0.0237 0.1289 0.061 Uiso 1 1 calc R
C30 C 0.41308(17) 0.61952(16) 0.28246(13) 0.0309(4) Uani 1 1 d .
C31 C 0.43926(18) 0.70485(17) 0.22626(14) 0.0349(4) Uani 1 1 d .
C32 C 0.5566(2) 0.79963(17) 0.23151(17) 0.0429(5) Uani 1 1 d .
C33 C 0.65533(19) 0.81058(19) 0.29584(18) 0.0484(6) Uani 1 1 d .
C34 C 0.63684(19) 0.7273(2) 0.35244(16) 0.0459(6) Uani 1 1 d .
C35 C 0.51697(19) 0.63489(18) 0.34484(14) 0.0366(5) Uani 1 1 d .
C36 C 0.18369(19) 0.45115(19) 0.38691(13) 0.0338(4) Uani 1 1 d .
C37 C 0.0825(2) 0.3475(2) 0.39600(14) 0.0410(5) Uani 1 1 d .
C38 C 0.0263(2) 0.3236(3) 0.46747(17) 0.0556(7) Uani 1 1 d .
C39 C 0.0728(3) 0.4067(3) 0.53520(16) 0.0606(8) Uani 1 1 d .
C40 C 0.1730(3) 0.5121(3) 0.53049(14) 0.0547(7) Uani 1 1 d .
C41 C 0.2258(2) 0.5320(2) 0.45742(14) 0.0421(5) Uani 1 1 d .
C42 C 0.10412(16) 0.49397(15) 0.19367(11) 0.0254(4) Uani 1 1 d .
C43 C 0.08815(17) 0.59425(16) 0.20133(12) 0.0273(4) Uani 1 1 d .
C44 C -0.00227(18) 0.61575(16) 0.14732(13) 0.0296(4) Uani 1 1 d .
C45 C -0.08526(17) 0.53250(17) 0.08218(12) 0.0291(4) Uani 1 1 d .
C46 C -0.07615(16) 0.42962(16) 0.07287(11) 0.0270(4) Uani 1 1 d .
C47 C 0.01712(16) 0.41312(15) 0.12803(11) 0.0251(4) Uani 1 1 d .
C48 C 0.3722(6) -0.0896(5) 0.4756(4) 0.0613(14) Uani 0.50 1 d P
Cl1 Cl 0.42445(18) -0.12763(12) 0.38890(10) 0.0719(4) Uani 0.50 1 d P
Cl2 Cl 0.51466(19) -0.04548(12) 0.47067(9) 0.0761(5) Uani 0.50 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'
Al Al 0.0645 0.0514 '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'
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 Al1 C30 111.62(8) . .
C1 Al1 C42 111.25(7) . .
C30 Al1 C42 111.04(8) . .
C1 Al1 C36 106.41(8) . .
C30 Al1 C36 112.52(8) . .
C42 Al1 C36 103.65(8) . .
C16 P1 C9 111.47(8) . .
C16 P1 C23 108.93(8) . .
C9 P1 C23 107.73(8) . .
C16 P1 C2 106.91(8) . .
C9 P1 C2 112.43(8) . .
C23 P1 C2 109.32(8) . .
C2 C1 Al1 131.01(14) . .
C1 C2 C3 123.48(16) . .
C1 C2 P1 117.71(14) . .
C3 C2 P1 118.77(12) . .
C4 C3 C8 118.71(17) . .
C4 C3 C2 119.23(16) . .
C8 C3 C2 121.99(16) . .
C5 C4 C3 120.29(19) . .
C6 C5 C4 120.39(19) . .
C5 C6 C7 119.97(19) . .
C6 C7 C8 120.2(2) . .
C7 C8 C3 120.46(18) . .
C14 C9 C10 120.22(17) . .
C14 C9 P1 117.50(15) . .
C10 C9 P1 122.26(14) . .
C11 C10 C9 117.12(19) . .
C11 C10 C15 117.54(19) . .
C9 C10 C15 125.33(17) . .
C12 C11 C10 122.3(2) . .
C13 C12 C11 120.1(2) . .
C12 C13 C14 120.0(2) . .
C13 C14 C9 120.3(2) . .
C21 C16 C17 119.80(17) . .
C21 C16 P1 117.36(14) . .
C17 C16 P1 122.64(14) . .
C18 C17 C16 117.39(19) . .
C18 C17 C22 117.8(2) . .
C16 C17 C22 124.78(19) . .
C19 C18 C17 122.4(2) . .
C20 C19 C18 119.7(2) . .
C19 C20 C21 119.4(2) . .
C20 C21 C16 121.24(19) . .
C28 C23 C24 120.35(16) . .
C28 C23 P1 117.42(13) . .
C24 C23 P1 122.19(14) . .
C25 C24 C23 117.36(18) . .
C25 C24 C29 118.14(17) . .
C23 C24 C29 124.50(17) . .
C26 C25 C24 122.14(18) . .
C27 C26 C25 119.94(18) . .
C26 C27 C28 119.72(18) . .
C27 C28 C23 120.45(17) . .
C35 C30 C31 113.79(18) . .
C35 C30 Al1 120.46(16) . .
C31 C30 Al1 125.61(14) . .
F1 C31 C30 120.04(17) . .
F1 C31 C32 115.4(2) . .
C30 C31 C32 124.5(2) . .
F2 C32 C33 120.0(2) . .
F2 C32 C31 121.2(2) . .
C33 C32 C31 118.7(2) . .
F3 C33 C34 120.2(2) . .
F3 C33 C32 119.9(2) . .
C34 C33 C32 119.79(19) . .
F4 C34 C33 119.8(2) . .
F4 C34 C35 121.1(2) . .
C33 C34 C35 119.1(2) . .
F5 C35 C30 119.04(18) . .
F5 C35 C34 116.83(19) . .
C30 C35 C34 124.1(2) . .
C37 C36 C41 113.5(2) . .
C37 C36 Al1 119.65(15) . .
C41 C36 Al1 126.60(17) . .
F6 C37 C36 119.07(19) . .
F6 C37 C38 116.2(2) . .
C36 C37 C38 124.7(2) . .
F7 C38 C39 120.2(2) . .
F7 C38 C37 120.9(3) . .
C39 C38 C37 119.0(3) . .
F8 C39 C38 120.6(3) . .
F8 C39 C40 119.9(3) . .
C38 C39 C40 119.5(2) . .
F9 C40 C39 119.9(2) . .
F9 C40 C41 120.8(3) . .
C39 C40 C41 119.4(2) . .
F10 C41 C40 116.3(2) . .
F10 C41 C36 119.8(2) . .
C40 C41 C36 123.9(2) . .
C43 C42 C47 113.98(16) . .
C43 C42 Al1 119.92(13) . .
C47 C42 Al1 126.10(13) . .
F11 C43 C44 116.69(16) . .
F11 C43 C42 119.23(16) . .
C44 C43 C42 124.07(17) . .
F12 C44 C43 120.85(17) . .
F12 C44 C45 119.83(17) . .
C43 C44 C45 119.30(17) . .
F13 C45 C46 120.28(17) . .
F13 C45 C44 120.50(17) . .
C46 C45 C44 119.21(16) . .
F14 C46 C45 119.53(16) . .
F14 C46 C47 121.33(17) . .
C45 C46 C47 119.13(16) . .
F15 C47 C46 115.85(15) . .
F15 C47 C42 119.87(16) . .
C46 C47 C42 124.27(17) . .
Cl2 C48 Cl1 56.71(19) . .
Cl2 C48 Cl2 60.2(2) . 2_656
Cl1 C48 Cl2 111.5(3) . 2_656
Cl2 Cl1 C48 55.1(2) . .
C48 Cl2 Cl1 68.2(2) . .
C48 Cl2 Cl2 66.4(2) . 2_656
Cl1 Cl2 Cl2 126.9(2) . 2_656
C48 Cl2 C48 119.8(2) . 2_656
Cl1 Cl2 C48 153.5(2) . 2_656
Cl2 Cl2 C48 53.37(19) 2_656 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C1 2.0040(19) .
Al1 C30 2.013(2) .
Al1 C42 2.0153(18) .
Al1 C36 2.024(2) .
P1 C16 1.8077(18) .
P1 C9 1.8085(18) .
P1 C23 1.8157(18) .
P1 C2 1.8199(17) .
F1 C31 1.360(2) .
F2 C32 1.349(3) .
F3 C33 1.352(2) .
F4 C34 1.349(3) .
F5 C35 1.358(3) .
F6 C37 1.358(3) .
F7 C38 1.348(3) .
F8 C39 1.347(3) .
F9 C40 1.349(3) .
F10 C41 1.348(3) .
F11 C43 1.353(2) .
F12 C44 1.349(2) .
F13 C45 1.342(2) .
F14 C46 1.349(2) .
F15 C47 1.361(2) .
C1 C2 1.341(3) .
C2 C3 1.488(2) .
C3 C4 1.395(3) .
C3 C8 1.398(3) .
C4 C5 1.385(3) .
C5 C6 1.380(3) .
C6 C7 1.380(3) .
C7 C8 1.385(3) .
C9 C14 1.394(3) .
C9 C10 1.406(3) .
C10 C11 1.395(3) .
C10 C15 1.505(3) .
C11 C12 1.373(4) .
C12 C13 1.363(4) .
C13 C14 1.386(3) .
C16 C21 1.402(3) .
C16 C17 1.406(3) .
C17 C18 1.397(3) .
C17 C22 1.513(3) .
C18 C19 1.385(4) .
C19 C20 1.379(3) .
C20 C21 1.381(3) .
C23 C28 1.394(2) .
C23 C24 1.407(2) .
C24 C25 1.394(3) .
C24 C29 1.513(3) .
C25 C26 1.381(3) .
C26 C27 1.375(3) .
C27 C28 1.388(3) .
C30 C35 1.378(3) .
C30 C31 1.380(3) .
C31 C32 1.381(3) .
C32 C33 1.368(3) .
C33 C34 1.368(4) .
C34 C35 1.383(3) .
C36 C37 1.379(3) .
C36 C41 1.385(3) .
C37 C38 1.380(3) .
C38 C39 1.366(4) .
C39 C40 1.371(4) .
C40 C41 1.382(3) .
C42 C43 1.382(3) .
C42 C47 1.383(2) .
C43 C44 1.377(3) .
C44 C45 1.379(3) .
C45 C46 1.375(3) .
C46 C47 1.378(3) .
C48 Cl2 1.541(6) .
C48 Cl1 1.744(5) .
C48 Cl2 1.760(6) 2_656
Cl1 Cl2 1.571(2) .
Cl2 Cl2 1.667(3) 2_656
Cl2 C48 1.760(6) 2_656
