#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:38:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179387 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/84/4328499.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_4328499
loop_
_publ_author_name
'Maria A. Lanskikh'
'Nadezhda B. Tamm'
'Lev N. Sidorov'
'Sergey I. Troyanov'
_publ_section_title
;
 Capturing C84 Isomers as Chlorides and Pentafluoroethyl Derivatives:
 C84Cl22 and C84(C2F5)12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2719
_journal_page_last               2721
_journal_paper_doi               10.1021/ic202210s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 Cl22.33'
_chemical_formula_weight         1800.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.182(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8300(10)
_cell_length_b                   18.3010(10)
_cell_length_c                   13.3850(10)
_cell_measurement_reflns_used    30000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     3130.0(4)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.1, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84344
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52102
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         35.84
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       needle
_exptl_crystal_F_000             1767
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                6799
_reflns_number_total             8348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202210s_si_001.cif
_cod_data_source_block           84420rev
_cod_database_code               4328499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.30200(5) 0.42378(3) 0.17697(5) 0.02762(14) Uani 1 1 d .
Cl8 Cl 0.22082(5) 0.53807(3) -0.08778(5) 0.02759(14) Uani 1 1 d .
Cl11 Cl 0.56910(5) 0.53366(4) 0.20071(6) 0.03253(16) Uani 1 1 d .
Cl19 Cl -0.14754(5) 0.53650(4) 0.36721(6) 0.03199(16) Uani 1 1 d .
Cl23 Cl -0.03831(6) 0.64450(4) -0.12343(5) 0.03294(16) Uani 1 1 d .
Cl27 Cl 0.48554(6) 0.64771(4) -0.05030(6) 0.03420(17) Uani 1 1 d .
Cl31 Cl 0.65636(6) 0.63074(4) 0.43622(7) 0.04085(19) Uani 1 1 d .
Cl33 Cl 0.49549(7) 0.62249(5) 0.65875(7) 0.0457(2) Uani 1 1 d .
Cl35 Cl 0.22824(7) 0.63905(4) 0.72455(5) 0.03768(18) Uani 1 1 d .
Cl38 Cl -0.07665(6) 0.64312(4) 0.59908(5) 0.03280(16) Uani 1 1 d .
Cl42 Cl -0.24160(5) 0.64868(4) 0.10861(6) 0.03268(16) Uani 1 1 d .
Cl01 Cl -0.307(3) 0.7500 -0.158(3) 0.100(11) Uani 0.082(5) 2 d SP
Cl02 Cl -0.269(2) 0.7500 -0.287(3) 0.097(10) Uani 0.082(5) 2 d SP
Cl03 Cl -0.3657(18) 0.7826(14) -0.402(2) 0.059(7) Uani 0.041(2) 1 d P
Cl04 Cl -0.201(2) 0.7812(16) -0.044(2) 0.070(9) Uani 0.041(2) 1 d P
C1 C 0.2709(2) 0.52032(15) 0.1931(2) 0.0295(6) Uani 1 1 d .
C2 C 0.3105(2) 0.54460(17) 0.2982(3) 0.0338(6) Uani 1 1 d .
C3 C 0.2409(2) 0.55205(15) 0.3763(2) 0.0269(5) Uani 1 1 d .
C4 C 0.1322(2) 0.54386(13) 0.35146(19) 0.0230(5) Uani 1 1 d .
C5 C 0.0914(2) 0.53505(14) 0.2471(2) 0.0252(5) Uani 1 1 d .
C6 C 0.1564(3) 0.53275(16) 0.1710(2) 0.0305(6) Uani 1 1 d .
C7 C 0.1282(3) 0.57020(17) 0.0815(2) 0.0328(6) Uani 1 1 d .
C8 C 0.2188(2) 0.59213(16) 0.0251(2) 0.0278(5) Uani 1 1 d .
C9 C 0.3043(4) 0.5673(2) 0.1056(3) 0.0230(12) Uani 0.683(11) 1 d P
C9A C 0.3338(7) 0.6016(4) 0.0721(7) 0.018(2) Uani 0.317(11) 1 d P
C10 C 0.3926(4) 0.6033(2) 0.1165(3) 0.0239(12) Uani 0.683(11) 1 d P
C10A C 0.3615(6) 0.5649(4) 0.1541(6) 0.020(2) Uani 0.317(11) 1 d P
C11 C 0.4617(2) 0.59553(19) 0.2167(2) 0.0353(7) Uani 1 1 d .
C12 C 0.4074(2) 0.57740(18) 0.3084(3) 0.0366(7) Uani 1 1 d .
C13 C 0.4417(2) 0.61174(16) 0.3997(2) 0.0317(6) Uani 1 1 d .
C14 C 0.3794(2) 0.61542(15) 0.4777(2) 0.0296(6) Uani 1 1 d .
C15 C 0.2728(2) 0.59239(15) 0.4661(2) 0.0272(5) Uani 1 1 d .
C16 C 0.1962(2) 0.62722(14) 0.5212(2) 0.0262(5) Uani 1 1 d .
C17 C 0.0904(2) 0.62444(14) 0.48618(19) 0.0241(5) Uani 1 1 d .
C18 C 0.0593(2) 0.58079(13) 0.40257(19) 0.0229(5) Uani 1 1 d .
C19 C -0.0405(2) 0.59292(14) 0.3333(2) 0.0232(5) Uani 1 1 d .
C20 C -0.0065(2) 0.56944(15) 0.2336(2) 0.0259(5) Uani 1 1 d .
C21 C -0.0343(2) 0.60608(16) 0.1455(2) 0.0273(5) Uani 1 1 d .
C22 C 0.0338(2) 0.60642(17) 0.0697(2) 0.0304(6) Uani 1 1 d .
C23 C 0.0170(2) 0.67127(15) 0.0007(2) 0.0267(5) Uani 1 1 d .
C24 C 0.1189(2) 0.71126(15) -0.0080(2) 0.0299(6) Uani 1 1 d .
C25 C 0.2144(2) 0.67361(16) 0.0017(2) 0.0315(6) Uani 1 1 d .
C26 C 0.3093(2) 0.71162(16) 0.0136(2) 0.0313(6) Uani 1 1 d .
C27 C 0.4067(2) 0.66982(15) 0.0510(2) 0.0299(6) Uani 1 1 d .
C28 C 0.4670(3) 0.71247(18) 0.1325(2) 0.0370(7) Uani 1 1 d .
C29 C 0.4951(3) 0.67429(19) 0.2216(2) 0.0368(7) Uani 1 1 d .
C30 C 0.5224(2) 0.71197(17) 0.3113(2) 0.0326(6) Uani 1 1 d .
C31 C 0.5270(2) 0.66886(16) 0.4085(2) 0.0286(5) Uani 1 1 d .
C32 C 0.4939(2) 0.71383(15) 0.4951(2) 0.0294(6) Uani 1 1 d .
C33 C 0.4223(2) 0.66935(16) 0.5548(2) 0.0303(6) Uani 1 1 d .
C34 C 0.3373(2) 0.71340(15) 0.5902(2) 0.0288(6) Uani 1 1 d .
C35 C 0.2308(2) 0.68216(15) 0.6024(2) 0.0286(6) Uani 1 1 d .
C36 C 0.1638(3) 0.7500 0.5950(3) 0.0271(8) Uani 1 2 d S
C37 C 0.0652(3) 0.7500 0.5573(3) 0.0272(8) Uani 1 2 d S
C38 C 0.0122(2) 0.68174(15) 0.5146(2) 0.0261(5) Uani 1 1 d .
C39 C -0.0458(2) 0.71224(14) 0.4203(2) 0.0249(5) Uani 1 1 d .
C40 C -0.0692(2) 0.67303(14) 0.3320(2) 0.0246(5) Uani 1 1 d .
C41 C -0.0954(2) 0.71149(13) 0.2421(2) 0.0251(5) Uani 1 1 d .
C42 C -0.1054(2) 0.67175(14) 0.1417(2) 0.0250(5) Uani 1 1 d .
C43 C -0.0598(2) 0.71388(16) 0.0584(2) 0.0229(10) Uani 0.878(13) 1 d P
C43A C -0.023(2) 0.7500 0.0209(19) 0.014(7) Uiso 0.122(13) 2 d SP
C43B C -0.088(2) 0.7500 0.0917(19) 0.013(7) Uiso 0.122(13) 2 d SP
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'
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
Cl02 Cl01 Cl04 119(2) . .
Cl02 Cl01 Cl04 119(2) . 4_575
Cl04 Cl01 Cl04 32.5(17) . 4_575
Cl01 Cl02 Cl03 122(2) . .
Cl01 Cl02 Cl03 122(2) . 4_575
Cl03 Cl02 Cl03 35.0(16) . 4_575
Cl03 Cl03 Cl02 72.5(8) 4_575 .
Cl03 Cl03 C32 91.7(7) 4_575 4_474
Cl02 Cl03 C32 158.3(17) . 4_474
Cl04 Cl04 Cl01 73.7(9) 4_575 .
Cl04 Cl04 C43 92.4(8) 4_575 4_575
Cl01 Cl04 C43 162(2) . 4_575
C6 C1 C2 112.4(2) . .
C6 C1 C9 95.7(3) . .
C2 C1 C9 116.6(3) . .
C6 C1 C10A 127.5(4) . .
C2 C1 C10A 87.7(4) . .
C9 C1 C10A 35.2(3) . .
C6 C1 Cl1 110.2(2) . .
C2 C1 Cl1 109.5(2) . .
C9 C1 Cl1 111.7(2) . .
C10A C1 Cl1 106.9(3) . .
C12 C2 C3 120.0(3) . .
C12 C2 C1 116.4(3) . .
C3 C2 C1 121.5(3) . .
C4 C3 C15 116.8(2) . .
C4 C3 C2 118.9(3) . .
C15 C3 C2 120.4(3) . .
C18 C4 C3 121.9(2) . .
C18 C4 C5 109.1(2) . .
C3 C4 C5 120.0(2) . .
C6 C5 C20 121.0(2) . .
C6 C5 C4 121.6(3) . .
C20 C5 C4 108.3(2) . .
C5 C6 C7 119.4(3) . .
C5 C6 C1 120.7(3) . .
C7 C6 C1 114.8(3) . .
C22 C7 C6 119.4(3) . .
C22 C7 C8 121.9(3) . .
C6 C7 C8 114.2(3) . .
C7 C8 C25 110.5(2) . .
C7 C8 C9 96.0(3) . .
C25 C8 C9 116.4(3) . .
C7 C8 C9A 125.1(4) . .
C25 C8 C9A 89.4(4) . .
C9 C8 C9A 32.9(3) . .
C7 C8 Cl8 110.2(2) . .
C25 C8 Cl8 111.5(2) . .
C9 C8 Cl8 111.2(2) . .
C9A C8 Cl8 108.3(3) . .
C9A C9 C10A 92.3(10) . .
C9A C9 C10 44.5(7) . .
C10A C9 C10 47.8(6) . .
C9A C9 C8 75.1(7) . .
C10A C9 C8 165.1(7) . .
C10 C9 C8 119.1(4) . .
C9A C9 C1 161.5(8) . .
C10A C9 C1 72.7(6) . .
C10 C9 C1 119.5(4) . .
C8 C9 C1 117.9(3) . .
C9 C9A C10 93.4(11) . .
C9 C9A C10A 45.6(7) . .
C10 C9A C10A 47.8(7) . .
C9 C9A C8 72.0(7) . .
C10 C9A C8 163.1(9) . .
C10A C9A C8 117.2(7) . .
C9 C9A C27 159.1(10) . .
C10 C9A C27 68.2(6) . .
C10A C9A C27 115.4(7) . .
C8 C9A C27 124.2(6) . .
C9A C10 C10A 87.7(9) . .
C9A C10 C9 42.1(6) . .
C10A C10 C9 45.6(6) . .
C9A C10 C27 77.7(7) . .
C10A C10 C27 162.6(7) . .
C9 C10 C27 119.1(4) . .
C9A C10 C11 158.8(7) . .
C10A C10 C11 73.4(6) . .
C9 C10 C11 118.3(4) . .
C27 C10 C11 119.0(3) . .
C9 C10A C10 86.6(9) . .
C9 C10A C9A 42.1(6) . .
C10 C10A C9A 44.5(6) . .
C9 C10A C1 72.1(6) . .
C10 C10A C1 155.8(9) . .
C9A C10A C1 113.5(7) . .
C9 C10A C11 154.8(9) . .
C10 C10A C11 70.4(6) . .
C9A C10A C11 114.3(7) . .
C1 C10A C11 127.6(6) . .
C12 C11 C29 109.1(3) . .
C12 C11 C10 117.2(3) . .
C29 C11 C10 95.1(3) . .
C12 C11 C10A 86.6(4) . .
C29 C11 C10A 125.5(4) . .
C10 C11 C10A 36.2(3) . .
C12 C11 Cl11 111.9(2) . .
C29 C11 Cl11 112.8(2) . .
C10 C11 Cl11 109.8(2) . .
C10A C11 Cl11 108.0(3) . .
C2 C12 C13 119.3(3) . .
C2 C12 C11 119.7(3) . .
C13 C12 C11 118.6(3) . .
C14 C13 C12 121.6(3) . .
C14 C13 C31 112.0(3) . .
C12 C13 C31 122.9(3) . .
C13 C14 C15 121.4(3) . .
C13 C14 C33 110.7(3) . .
C15 C14 C33 124.0(3) . .
C14 C15 C16 120.5(3) . .
C14 C15 C3 116.1(3) . .
C16 C15 C3 120.3(3) . .
C17 C16 C15 120.1(2) . .
C17 C16 C35 118.5(2) . .
C15 C16 C35 119.7(3) . .
C16 C17 C18 119.1(2) . .
C16 C17 C38 122.2(2) . .
C18 C17 C38 116.4(2) . .
C4 C18 C17 121.1(3) . .
C4 C18 C19 109.7(2) . .
C17 C18 C19 124.3(2) . .
C20 C19 C40 110.9(2) . .
C20 C19 C18 101.7(2) . .
C40 C19 C18 109.8(2) . .
C20 C19 Cl19 110.34(18) . .
C40 C19 Cl19 111.53(18) . .
C18 C19 Cl19 112.24(18) . .
C21 C20 C5 119.3(3) . .
C21 C20 C19 123.2(2) . .
C5 C20 C19 110.0(2) . .
C20 C21 C22 119.5(3) . .
C20 C21 C42 121.8(2) . .
C22 C21 C42 112.9(2) . .
C7 C22 C21 121.1(3) . .
C7 C22 C23 121.6(3) . .
C21 C22 C23 112.6(2) . .
C22 C23 C24 110.6(2) . .
C22 C23 C43 99.0(2) . .
C24 C23 C43 113.3(2) . .
C22 C23 C43A 130.6(9) . .
C24 C23 C43A 82.5(9) . .
C43 C23 C43A 36.8(9) . .
C22 C23 Cl23 111.77(19) . .
C24 C23 Cl23 109.3(2) . .
C43 C23 Cl23 112.68(19) . .
C43A C23 Cl23 107.4(9) . .
C25 C24 C24 119.46(17) . 4_575
C25 C24 C23 120.6(3) . .
C24 C24 C23 118.94(15) 4_575 .
C25 C24 C43A 161.6(7) . .
C24 C24 C43A 69.5(3) 4_575 .
C23 C24 C43A 49.8(3) . .
C26 C25 C24 120.7(3) . .
C26 C25 C8 116.6(3) . .
C24 C25 C8 121.1(3) . .
C25 C26 C26 119.83(17) . 4_575
C25 C26 C27 118.1(3) . .
C26 C26 C27 120.41(15) 4_575 .
C28 C27 C26 109.6(2) . .
C28 C27 C10 94.5(3) . .
C26 C27 C10 117.3(3) . .
C28 C27 C9A 123.4(4) . .
C26 C27 C9A 88.5(4) . .
C10 C27 C9A 34.1(3) . .
C28 C27 Cl27 112.0(2) . .
C26 C27 Cl27 111.5(2) . .
C10 C27 Cl27 110.9(2) . .
C9A C27 Cl27 109.4(3) . .
C28 C28 C29 119.9(2) 4_575 .
C28 C28 C27 121.39(17) 4_575 .
C29 C28 C27 115.8(3) . .
C28 C29 C30 120.6(3) . .
C28 C29 C11 113.0(3) . .
C30 C29 C11 123.9(3) . .
C30 C30 C29 119.47(19) 4_575 .
C30 C30 C31 121.31(16) 4_575 .
C29 C30 C31 117.8(3) . .
C13 C31 C32 100.6(2) . .
C13 C31 C30 108.8(2) . .
C32 C31 C30 112.5(2) . .
C13 C31 Cl31 113.2(2) . .
C32 C31 Cl31 111.59(19) . .
C30 C31 Cl31 109.9(2) . .
C32 C32 C33 122.64(16) 4_575 .
C32 C32 C31 122.92(16) 4_575 .
C33 C32 C31 109.8(2) . .
C32 C32 Cl03 88.3(7) 4_575 4_676
C33 C32 Cl03 101.1(8) . 4_676
C31 C32 Cl03 103.1(8) . 4_676
C34 C33 C14 110.3(2) . .
C34 C33 C32 112.3(2) . .
C14 C33 C32 101.2(2) . .
C34 C33 Cl33 111.1(2) . .
C14 C33 Cl33 110.4(2) . .
C32 C33 Cl33 111.2(2) . .
C34 C34 C33 123.29(16) 4_575 .
C34 C34 C35 112.35(15) 4_575 .
C33 C34 C35 122.3(2) . .
C34 C35 C36 101.4(2) . .
C34 C35 C16 112.6(2) . .
C36 C35 C16 111.7(2) . .
C34 C35 Cl35 110.71(19) . .
C36 C35 Cl35 111.1(2) . .
C16 C35 Cl35 109.18(19) . .
C37 C36 C35 123.13(18) . 4_575
C37 C36 C35 123.13(18) . .
C35 C36 C35 110.8(4) 4_575 .
C36 C37 C38 121.92(19) . .
C36 C37 C38 121.92(19) . 4_575
C38 C37 C38 111.6(3) . 4_575
C37 C38 C39 100.4(2) . .
C37 C38 C17 112.3(3) . .
C39 C38 C17 109.3(2) . .
C37 C38 Cl38 111.8(2) . .
C39 C38 Cl38 111.97(19) . .
C17 C38 Cl38 110.59(18) . .
C39 C39 C40 121.04(15) 4_575 .
C39 C39 C38 111.66(14) 4_575 .
C40 C39 C38 124.8(2) . .
C39 C40 C41 119.0(2) . .
C39 C40 C19 117.2(2) . .
C41 C40 C19 122.2(2) . .
C40 C41 C41 119.98(15) . 4_575
C40 C41 C42 120.7(2) . .
C41 C41 C42 118.53(14) 4_575 .
C21 C42 C43 99.1(2) . .
C21 C42 C41 110.4(2) . .
C43 C42 C41 113.5(2) . .
C21 C42 C43B 128.1(9) . .
C43 C42 C43B 32.9(9) . .
C41 C42 C43B 86.5(9) . .
C21 C42 Cl42 112.91(19) . .
C43 C42 Cl42 111.48(19) . .
C41 C42 Cl42 109.25(19) . .
C43B C42 Cl42 106.0(9) . .
C43B C43 C43A 89.2(18) . .
C43B C43 C43 42.0(14) . 4_575
C43A C43 C43 47.3(11) . 4_575
C43B C43 C42 79.1(13) . .
C43A C43 C42 163.5(13) . .
C43 C43 C42 120.58(16) 4_575 .
C43B C43 C23 160.5(15) . .
C43A C43 C23 73.9(11) . .
C43 C43 C23 120.84(16) 4_575 .
C42 C43 C23 115.1(2) . .
C43B C43 Cl04 86.3(18) . 4_575
C43A C43 Cl04 93.3(17) . 4_575
C43 C43 Cl04 87.6(8) 4_575 4_575
C42 C43 Cl04 97.5(10) . 4_575
C23 C43 Cl04 104.0(9) . 4_575
C43 C43A C43 85(2) 4_575 .
C43 C43A C43B 42.8(11) 4_575 .
C43 C43A C43B 42.8(11) . .
C43 C43A C23 69.3(3) 4_575 4_575
C43 C43A C23 154(2) . 4_575
C43B C43A C23 111.4(9) . 4_575
C43 C43A C23 154(2) 4_575 .
C43 C43A C23 69.3(3) . .
C43B C43A C23 111.4(9) . .
C23 C43A C23 134.3(18) 4_575 .
C43 C43A C24 110.0(11) 4_575 4_575
C43 C43A C24 144.8(18) . 4_575
C43B C43A C24 140.7(17) . 4_575
C23 C43A C24 47.6(6) 4_575 4_575
C23 C43A C24 88.3(11) . 4_575
C43 C43A C24 144.8(18) 4_575 .
C43 C43A C24 110.0(11) . .
C43B C43A C24 140.7(17) . .
C23 C43A C24 88.3(11) 4_575 .
C23 C43A C24 47.6(6) . .
C24 C43A C24 40.9(5) 4_575 .
C43 C43B C43 96(3) 4_575 .
C43 C43B C43A 48.0(14) 4_575 .
C43 C43B C43A 48.0(14) . .
C43 C43B C42 67.9(5) 4_575 4_575
C43 C43B C42 162(2) . 4_575
C43A C43B C42 115.1(10) . 4_575
C43 C43B C42 162(2) 4_575 .
C43 C43B C42 67.9(5) . .
C43A C43B C42 115.1(10) . .
C42 C43B C42 126.2(17) 4_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C1 1.828(3) .
Cl8 C8 1.808(3) .
Cl11 C11 1.811(3) .
Cl19 C19 1.808(3) .
Cl23 C23 1.814(3) .
Cl27 C27 1.810(3) .
Cl31 C31 1.807(3) .
Cl33 C33 1.821(3) .
Cl35 C35 1.818(3) .
Cl38 C38 1.819(3) .
Cl42 C42 1.813(3) .
Cl01 Cl02 1.83(5) .
Cl01 Cl04 2.04(5) .
Cl01 Cl04 2.04(5) 4_575
Cl02 Cl03 1.99(4) .
Cl02 Cl03 1.99(4) 4_575
Cl03 Cl03 1.19(5) 4_575
Cl03 C32 2.163(19) 4_474
Cl04 Cl04 1.14(6) 4_575
Cl04 C43 2.17(2) 4_575
C1 C6 1.490(4) .
C1 C2 1.518(4) .
C1 C9 1.544(5) .
C1 C10A 1.550(9) .
C2 C12 1.375(4) .
C2 C3 1.441(4) .
C3 C4 1.412(4) .
C3 C15 1.438(4) .
C4 C18 1.384(4) .
C4 C5 1.456(4) .
C5 C6 1.375(4) .
C5 C20 1.402(4) .
C6 C7 1.399(4) .
C7 C22 1.377(4) .
C7 C8 1.498(4) .
C8 C25 1.524(4) .
C8 C9 1.535(5) .
C8 C9A 1.560(9) .
C9 C9A 0.878(9) .
C9 C10A 0.936(9) .
C9 C10 1.307(7) .
C9A C10 0.918(9) .
C9A C10A 1.308(14) .
C9A C27 1.599(9) .
C10 C10A 0.970(9) .
C10 C27 1.520(5) .
C10 C11 1.546(5) .
C10A C11 1.572(9) .
C11 C12 1.503(5) .
C11 C29 1.504(5) .
C12 C13 1.409(4) .
C13 C14 1.373(4) .
C13 C31 1.510(4) .
C14 C15 1.427(4) .
C14 C33 1.497(4) .
C15 C16 1.431(4) .
C16 C17 1.397(4) .
C16 C35 1.517(4) .
C17 C18 1.403(4) .
C17 C38 1.524(4) .
C18 C19 1.528(4) .
C19 C20 1.504(4) .
C19 C40 1.511(3) .
C20 C21 1.375(4) .
C21 C22 1.397(4) .
C21 C42 1.507(4) .
C22 C23 1.507(4) .
C23 C24 1.512(4) .
C23 C43 1.521(4) .
C23 C43A 1.563(10) .
C24 C25 1.401(4) .
C24 C24 1.418(6) 4_575
C24 C43A 2.03(2) .
C25 C26 1.399(4) .
C26 C26 1.405(6) 4_575
C26 C27 1.511(4) .
C27 C28 1.499(4) .
C28 C28 1.374(7) 4_575
C28 C29 1.401(4) .
C29 C30 1.401(4) .
C30 C30 1.392(6) 4_575
C30 C31 1.518(4) .
C31 C32 1.514(4) .
C32 C32 1.324(6) 4_575
C32 C33 1.509(4) .
C32 Cl03 2.163(19) 4_676
C33 C34 1.469(4) .
C34 C34 1.340(6) 4_575
C34 C35 1.503(4) .
C35 C36 1.508(4) .
C36 C37 1.319(6) .
C36 C35 1.508(4) 4_575
C37 C38 1.510(4) .
C37 C38 1.510(4) 4_575
C38 C39 1.513(4) .
C39 C39 1.382(5) 4_575
C39 C40 1.392(4) .
C40 C41 1.409(4) .
C41 C41 1.410(5) 4_575
C41 C42 1.522(4) .
C42 C43 1.516(4) .
C42 C43B 1.606(13) .
C43 C43B 0.889(18) .
C43 C43A 0.974(19) .
C43 C43 1.322(6) 4_575
C43 Cl04 2.17(3) 4_575
C43A C43 0.974(19) 4_575
C43A C43B 1.31(4) .
C43A C23 1.563(10) 4_575
C43A C24 2.03(2) 4_575
C43B C43 0.889(18) 4_575
C43B C42 1.606(13) 4_575
