# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Sergey Troyanov'
'Erhard Kemnitz'
'Alex A. Popov'
'Natalia B. Shustova'
'L. N. Sidorov'
'Andrew P. Turnbull'

_publ_contact_author_name        'ProfD Sergey Troyanov'
_publ_contact_author_address     
;
Chemistry
Moscow State University
Leninskie Gory, MGU, Chemistry Depa
Chemistry Institute, Humboldt Unive
Moscow
RUSSIAN FEDERATION
;

_publ_contact_author_email       SERGEJ.TROYANOV@RZ.HU-BERLIN.DE

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Preparation and crystallographic characterization of
C60Cl24
;

data_cl24nr
_database_code_depnum_ccdc_archive 'CCDC 254950'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60Cl24 2Br2'
_chemical_formula_sum            'C60 Br4 Cl24'
_chemical_formula_weight         1891.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1933 0.2637 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -5.8385 3.8081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2000(10)
_cell_length_b                   12.4840(10)
_cell_length_c                   12.5910(10)
_cell_angle_alpha                60.433(4)
_cell_angle_beta                 62.908(5)
_cell_angle_gamma                84.406(5)
_cell_volume                     1464.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.9184
_diffrn_radiation_type           X-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  MAR-345
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9915
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         36.43
_reflns_number_total             4634
_reflns_number_gt                3944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4634
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2314
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.25335(15) 0.01585(16) 0.93442(19) 0.0434(5) Uani 1 1 d . . .
Cl2 Cl 0.52116(14) -0.00164(15) 0.64603(19) 0.0383(5) Uani 1 1 d . . .
Cl3 Cl 0.73684(14) 0.21988(15) 0.24719(18) 0.0384(5) Uani 1 1 d . . .
Cl4 Cl 0.47467(14) 0.33611(16) 0.16872(18) 0.0389(5) Uani 1 1 d . . .
Cl5 Cl 0.77995(14) 0.54887(16) -0.02291(18) 0.0384(5) Uani 1 1 d . . .
Cl6 Cl 0.22135(15) 0.08505(15) 0.6234(2) 0.0420(5) Uani 1 1 d . . .
Cl7 Cl 0.02013(14) 0.33762(17) 0.6331(2) 0.0430(5) Uani 1 1 d . . .
Cl8 Cl 0.53980(14) 0.84997(15) -0.01955(18) 0.0364(5) Uani 1 1 d . . .
Cl9 Cl 0.27210(14) 0.59856(16) 0.17008(19) 0.0375(5) Uani 1 1 d . . .
Cl10 Cl 0.23706(14) 0.84791(15) 0.26168(19) 0.0382(5) Uani 1 1 d . . .
Cl11 Cl 0.02227(13) 0.63061(16) 0.65302(19) 0.0393(5) Uani 1 1 d . . .
Cl12 Cl 0.01256(14) 0.31962(16) 0.94070(19) 0.0409(5) Uani 1 1 d . . .
Br1 Br 0.16098(11) 0.10902(12) 0.36293(15) 0.0632(4) Uani 1 1 d . . .
Br2 Br 0.07305(11) 0.11028(12) 0.23759(14) 0.0616(4) Uani 1 1 d . . .
C1 C 0.3385(6) 0.2574(7) 0.8566(7) 0.0353(15) Uani 1 1 d . . .
C2 C 0.3334(6) 0.1773(6) 0.7982(8) 0.0380(17) Uani 1 1 d . . .
C3 C 0.4716(5) 0.1817(6) 0.7123(7) 0.0346(16) Uani 1 1 d . . .
C4 C 0.5214(5) 0.1656(6) 0.5902(8) 0.0362(16) Uani 1 1 d . . .
C5 C 0.6503(5) 0.2433(6) 0.4831(7) 0.0354(16) Uani 1 1 d . . .
C6 C 0.6589(6) 0.3054(6) 0.3389(8) 0.0407(18) Uani 1 1 d . . .
C7 C 0.5223(6) 0.3001(6) 0.3750(8) 0.0361(16) Uani 1 1 d . . .
C8 C 0.4759(6) 0.3928(6) 0.2782(8) 0.0372(17) Uani 1 1 d . . .
C9 C 0.5541(6) 0.5213(6) 0.1925(7) 0.0357(16) Uani 1 1 d . . .
C10 C 0.6908(6) 0.5399(6) 0.1459(7) 0.0340(15) Uani 1 1 d . . .
C11 C 0.7232(5) 0.4382(6) 0.2510(8) 0.0372(17) Uani 1 1 d . . .
C12 C 0.4477(5) 0.2257(6) 0.5114(7) 0.0324(15) Uani 1 1 d . . .
C13 C 0.3100(6) 0.2251(7) 0.5810(8) 0.0418(18) Uani 1 1 d . . .
C14 C 0.2735(6) 0.2354(6) 0.7062(8) 0.0386(17) Uani 1 1 d . . .
C15 C 0.2756(5) 0.3423(6) 0.4936(8) 0.0350(16) Uani 1 1 d . . .
C16 C 0.3496(5) 0.4187(6) 0.3572(7) 0.0318(15) Uani 1 1 d . . .
C17 C 0.2008(6) 0.3262(6) 0.7081(8) 0.0384(18) Uani 1 1 d . . .
C18 C 0.1808(5) 0.3897(6) 0.5836(7) 0.0361(16) Uani 1 1 d . . .
C19 C 0.2062(5) 0.5288(6) 0.5164(8) 0.0359(16) Uani 1 1 d . . .
C20 C 0.4578(6) 0.7735(6) 0.2578(7) 0.0342(16) Uani 1 1 d . . .
C21 C 0.5347(6) 0.7389(6) 0.1483(7) 0.0347(16) Uani 1 1 d . . .
C22 C 0.4844(6) 0.6105(6) 0.1954(7) 0.0355(16) Uani 1 1 d . . .
C23 C 0.3457(6) 0.5582(6) 0.2805(8) 0.0369(17) Uani 1 1 d . . .
C24 C 0.2825(6) 0.6036(6) 0.3797(8) 0.0371(17) Uani 1 1 d . . .
C25 C 0.3178(6) 0.7328(6) 0.3475(8) 0.0385(17) Uani 1 1 d . . .
C26 C 0.2801(5) 0.7109(6) 0.4901(7) 0.0346(16) Uani 1 1 d . . .
C27 C 0.1804(5) 0.5933(6) 0.5982(7) 0.0354(17) Uani 1 1 d . . .
C28 C 0.2035(6) 0.5168(6) 0.7184(8) 0.0362(17) Uani 1 1 d . . .
C29 C 0.1757(6) 0.3768(7) 0.8016(8) 0.0382(17) Uani 1 1 d . . .
C30 C 0.2692(6) 0.3447(6) 0.8577(7) 0.0338(15) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0433(8) 0.0397(9) 0.0422(13) -0.0228(9) -0.0138(8) 0.0049(7)
Cl2 0.0410(8) 0.0366(9) 0.0418(12) -0.0248(9) -0.0180(7) 0.0103(6)
Cl3 0.0375(7) 0.0410(9) 0.0405(12) -0.0292(9) -0.0125(7) 0.0105(6)
Cl4 0.0391(8) 0.0439(9) 0.0398(12) -0.0290(9) -0.0146(7) 0.0082(6)
Cl5 0.0369(8) 0.0459(9) 0.0343(11) -0.0270(9) -0.0109(7) 0.0082(6)
Cl6 0.0391(8) 0.0378(9) 0.0512(13) -0.0278(9) -0.0171(7) 0.0060(6)
Cl7 0.0346(7) 0.0485(10) 0.0481(13) -0.0290(10) -0.0165(7) 0.0079(6)
Cl8 0.0378(8) 0.0381(9) 0.0320(11) -0.0184(9) -0.0151(7) 0.0079(6)
Cl9 0.0351(7) 0.0459(9) 0.0385(11) -0.0268(9) -0.0170(7) 0.0093(6)
Cl10 0.0364(7) 0.0388(9) 0.0404(12) -0.0213(9) -0.0184(7) 0.0106(6)
Cl11 0.0308(7) 0.0481(10) 0.0420(12) -0.0288(9) -0.0138(7) 0.0123(6)
Cl12 0.0310(7) 0.0469(10) 0.0402(12) -0.0251(9) -0.0101(7) 0.0068(6)
Br1 0.0525(7) 0.0715(9) 0.0718(10) -0.0417(8) -0.0284(6) 0.0134(6)
Br2 0.0576(7) 0.0644(8) 0.0616(10) -0.0346(8) -0.0241(6) 0.0105(6)
C1 0.033(3) 0.042(4) 0.029(4) -0.018(3) -0.012(3) 0.003(3)
C2 0.036(3) 0.040(4) 0.042(5) -0.027(4) -0.014(3) 0.008(3)
C3 0.028(3) 0.032(3) 0.033(4) -0.015(3) -0.009(3) 0.004(2)
C4 0.031(3) 0.034(3) 0.047(5) -0.027(4) -0.015(3) 0.009(2)
C5 0.031(3) 0.040(4) 0.035(5) -0.023(4) -0.013(3) 0.013(3)
C6 0.032(3) 0.040(4) 0.046(5) -0.027(4) -0.009(3) 0.006(3)
C7 0.034(3) 0.042(4) 0.042(5) -0.029(4) -0.017(3) 0.008(3)
C8 0.029(3) 0.041(4) 0.043(5) -0.028(4) -0.010(3) 0.004(2)
C9 0.038(3) 0.039(4) 0.032(4) -0.024(4) -0.012(3) 0.009(3)
C10 0.034(3) 0.040(4) 0.030(4) -0.022(4) -0.012(3) 0.008(3)
C11 0.030(3) 0.039(4) 0.042(5) -0.029(4) -0.008(3) 0.007(2)
C12 0.032(3) 0.035(3) 0.036(4) -0.023(3) -0.014(3) 0.008(2)
C13 0.037(3) 0.042(4) 0.046(5) -0.029(4) -0.012(3) 0.002(3)
C14 0.032(3) 0.036(4) 0.041(5) -0.022(4) -0.010(3) 0.004(3)
C15 0.029(3) 0.038(3) 0.044(5) -0.027(4) -0.015(3) 0.008(2)
C16 0.032(3) 0.033(3) 0.037(4) -0.023(3) -0.014(3) 0.004(2)
C17 0.029(3) 0.035(3) 0.048(5) -0.026(4) -0.010(3) 0.003(2)
C18 0.027(3) 0.043(4) 0.035(5) -0.020(4) -0.013(3) 0.008(2)
C19 0.029(3) 0.044(4) 0.041(5) -0.030(4) -0.012(3) 0.008(2)
C20 0.032(3) 0.037(4) 0.031(4) -0.022(3) -0.009(3) 0.006(2)
C21 0.037(3) 0.034(3) 0.032(4) -0.018(3) -0.015(3) 0.008(3)
C22 0.033(3) 0.041(4) 0.033(4) -0.024(4) -0.010(3) 0.006(3)
C23 0.032(3) 0.041(4) 0.040(5) -0.025(4) -0.014(3) 0.009(3)
C24 0.032(3) 0.039(4) 0.046(5) -0.028(4) -0.018(3) 0.013(3)
C25 0.038(3) 0.041(4) 0.043(5) -0.028(4) -0.017(3) 0.011(3)
C26 0.030(3) 0.040(4) 0.036(4) -0.026(4) -0.010(3) 0.006(2)
C27 0.030(3) 0.041(4) 0.036(5) -0.025(4) -0.011(3) 0.009(3)
C28 0.035(3) 0.040(4) 0.038(5) -0.028(4) -0.012(3) 0.011(3)
C29 0.029(3) 0.046(4) 0.039(5) -0.027(4) -0.010(3) 0.007(3)
C30 0.032(3) 0.035(3) 0.034(4) -0.021(3) -0.013(3) 0.008(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 C2 1.845(7) . ?
Cl2 C4 1.844(6) . ?
Cl3 C6 1.843(6) . ?
Cl4 C8 1.839(7) . ?
Cl5 C10 1.844(6) . ?
Cl6 C13 1.853(7) . ?
Cl7 C18 1.841(6) . ?
Cl8 C21 1.843(8) . ?
Cl9 C23 1.830(7) . ?
Cl10 C25 1.834(7) . ?
Cl11 C27 1.829(6) . ?
Cl12 C29 1.846(6) . ?
Br1 Br2 2.2707(19) . ?
C1 C30 1.314(9) . ?
C1 C21 1.523(9) 2_666 ?
C1 C2 1.525(8) . ?
C2 C14 1.497(10) . ?
C2 C3 1.521(8) . ?
C3 C20 1.340(9) 2_666 ?
C3 C4 1.485(9) . ?
C4 C12 1.517(10) . ?
C4 C5 1.518(8) . ?
C5 C26 1.307(9) 2_666 ?
C5 C6 1.537(11) . ?
C6 C11 1.497(9) . ?
C6 C7 1.513(9) . ?
C7 C12 1.344(10) . ?
C7 C8 1.501(11) . ?
C8 C16 1.515(8) . ?
C8 C9 1.516(9) . ?
C9 C22 1.339(9) . ?
C9 C10 1.493(9) . ?
C10 C11 1.497(10) . ?
C10 C30 1.539(8) 2_666 ?
C11 C28 1.375(9) 2_666 ?
C12 C13 1.499(8) . ?
C13 C15 1.497(10) . ?
C13 C14 1.500(10) . ?
C14 C17 1.373(9) . ?
C15 C16 1.347(10) . ?
C15 C18 1.518(8) . ?
C16 C23 1.527(9) . ?
C17 C18 1.493(11) . ?
C17 C29 1.498(9) . ?
C18 C19 1.499(9) . ?
C19 C24 1.351(10) . ?
C19 C27 1.510(8) . ?
C20 C3 1.340(9) 2_666 ?
C20 C25 1.515(9) . ?
C20 C21 1.516(8) . ?
C21 C22 1.489(9) . ?
C21 C1 1.523(9) 2_666 ?
C22 C23 1.520(8) . ?
C23 C24 1.489(9) . ?
C24 C25 1.510(9) . ?
C25 C26 1.516(10) . ?
C26 C5 1.307(9) 2_666 ?
C26 C27 1.535(9) . ?
C27 C28 1.480(11) . ?
C28 C11 1.375(9) 2_666 ?
C28 C29 1.501(10) . ?
C29 C30 1.525(10) . ?
C30 C10 1.539(8) 2_666 ?

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
C30 C1 C21 123.3(6) . 2_666 ?
C30 C1 C2 122.9(6) . . ?
C21 C1 C2 108.9(5) 2_666 . ?
C14 C2 C3 109.8(6) . . ?
C14 C2 C1 111.2(5) . . ?
C3 C2 C1 101.2(5) . . ?
C14 C2 Cl1 110.1(4) . . ?
C3 C2 Cl1 111.5(4) . . ?
C1 C2 Cl1 112.7(5) . . ?
C20 C3 C4 124.0(6) 2_666 . ?
C20 C3 C2 111.5(6) 2_666 . ?
C4 C3 C2 123.1(6) . . ?
C3 C4 C12 110.1(5) . . ?
C3 C4 C5 110.3(5) . . ?
C12 C4 C5 101.3(6) . . ?
C3 C4 Cl2 109.7(5) . . ?
C12 C4 Cl2 112.8(4) . . ?
C5 C4 Cl2 112.4(4) . . ?
C26 C5 C4 123.8(6) 2_666 . ?
C26 C5 C6 122.5(6) 2_666 . ?
C4 C5 C6 108.6(6) . . ?
C11 C6 C7 110.3(6) . . ?
C11 C6 C5 111.5(6) . . ?
C7 C6 C5 101.3(5) . . ?
C11 C6 Cl3 109.6(5) . . ?
C7 C6 Cl3 111.0(5) . . ?
C5 C6 Cl3 112.9(5) . . ?
C12 C7 C8 123.2(6) . . ?
C12 C7 C6 111.9(6) . . ?
C8 C7 C6 122.9(6) . . ?
C7 C8 C16 111.0(6) . . ?
C7 C8 C9 111.1(6) . . ?
C16 C8 C9 100.8(5) . . ?
C7 C8 Cl4 109.2(4) . . ?
C16 C8 Cl4 112.8(4) . . ?
C9 C8 Cl4 111.8(5) . . ?
C22 C9 C10 122.7(6) . . ?
C22 C9 C8 112.5(5) . . ?
C10 C9 C8 122.5(6) . . ?
C11 C10 C9 111.2(6) . . ?
C11 C10 C30 101.2(5) . 2_666 ?
C9 C10 C30 111.3(5) . 2_666 ?
C11 C10 Cl5 110.7(4) . . ?
C9 C10 Cl5 110.1(5) . . ?
C30 C10 Cl5 112.0(4) 2_666 . ?
C28 C11 C10 112.7(6) 2_666 . ?
C28 C11 C6 122.0(8) 2_666 . ?
C10 C11 C6 123.7(6) . . ?
C7 C12 C13 123.3(6) . . ?
C7 C12 C4 112.2(6) . . ?
C13 C12 C4 123.2(6) . . ?
C15 C13 C12 111.0(6) . . ?
C15 C13 C14 101.2(5) . . ?
C12 C13 C14 110.1(6) . . ?
C15 C13 Cl6 111.1(5) . . ?
C12 C13 Cl6 110.9(4) . . ?
C14 C13 Cl6 112.2(5) . . ?
C17 C14 C2 123.0(6) . . ?
C17 C14 C13 111.7(7) . . ?
C2 C14 C13 123.8(6) . . ?
C16 C15 C13 123.5(5) . . ?
C16 C15 C18 121.9(6) . . ?
C13 C15 C18 109.9(6) . . ?
C15 C16 C8 122.6(6) . . ?
C15 C16 C23 123.5(5) . . ?
C8 C16 C23 109.4(5) . . ?
C14 C17 C18 111.3(6) . . ?
C14 C17 C29 122.8(7) . . ?
C18 C17 C29 123.9(6) . . ?
C17 C18 C19 111.2(6) . . ?
C17 C18 C15 101.3(5) . . ?
C19 C18 C15 112.3(6) . . ?
C17 C18 Cl7 109.7(4) . . ?
C19 C18 Cl7 110.5(4) . . ?
C15 C18 Cl7 111.6(4) . . ?
C24 C19 C18 122.5(6) . . ?
C24 C19 C27 112.9(6) . . ?
C18 C19 C27 122.4(7) . . ?
C3 C20 C25 122.8(6) 2_666 . ?
C3 C20 C21 112.5(5) 2_666 . ?
C25 C20 C21 123.1(6) . . ?
C22 C21 C20 110.2(6) . . ?
C22 C21 C1 110.8(5) . 2_666 ?
C20 C21 C1 101.0(5) . 2_666 ?
C22 C21 Cl8 109.6(5) . . ?
C20 C21 Cl8 112.3(5) . . ?
C1 C21 Cl8 112.6(5) 2_666 . ?
C9 C22 C21 124.1(6) . . ?
C9 C22 C23 111.7(6) . . ?
C21 C22 C23 122.9(5) . . ?
C24 C23 C22 110.3(5) . . ?
C24 C23 C16 110.6(6) . . ?
C22 C23 C16 100.5(5) . . ?
C24 C23 Cl9 110.3(5) . . ?
C22 C23 Cl9 111.6(5) . . ?
C16 C23 Cl9 113.2(4) . . ?
C19 C24 C23 124.2(6) . . ?
C19 C24 C25 110.8(6) . . ?
C23 C24 C25 123.7(6) . . ?
C24 C25 C26 101.8(6) . . ?
C24 C25 C20 109.5(5) . . ?
C26 C25 C20 110.0(6) . . ?
C24 C25 Cl10 112.5(5) . . ?
C26 C25 Cl10 112.8(4) . . ?
C20 C25 Cl10 109.9(5) . . ?
C5 C26 C25 123.6(6) 2_666 . ?
C5 C26 C27 124.1(7) 2_666 . ?
C25 C26 C27 108.5(5) . . ?
C28 C27 C19 110.5(6) . . ?
C28 C27 C26 110.3(6) . . ?
C19 C27 C26 100.4(5) . . ?
C28 C27 Cl11 111.0(4) . . ?
C19 C27 Cl11 112.0(5) . . ?
C26 C27 Cl11 112.2(5) . . ?
C11 C28 C27 123.9(6) 2_666 . ?
C11 C28 C29 110.6(7) 2_666 . ?
C27 C28 C29 124.1(6) . . ?
C17 C29 C28 109.5(6) . . ?
C17 C29 C30 110.8(5) . . ?
C28 C29 C30 102.4(5) . . ?
C17 C29 Cl12 109.9(4) . . ?
C28 C29 Cl12 111.6(4) . . ?
C30 C29 Cl12 112.4(5) . . ?
C1 C30 C29 124.2(6) . . ?
C1 C30 C10 122.8(6) . 2_666 ?
C29 C30 C10 108.2(5) . 2_666 ?

_diffrn_measured_fraction_theta_max 0.698
_diffrn_reflns_theta_full        36.43
_diffrn_measured_fraction_theta_full 0.698
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.168