#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:28:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180264 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115023.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_7115023
loop_
_publ_author_name
'Fujiwara, Koichi'
'Komatsu, Koichi'
_publ_section_title
;
 First synthesis of a highly symmetrical decakis-adduct of fullerene dimer
 C120
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1986
_journal_paper_doi               10.1039/b105191c
_journal_year                    2001
_chemical_formula_sum            'C214 H120 Cl4 O40'
_chemical_formula_weight         3472.90
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                105.2880(10)
_cell_angle_beta                 100.5310(10)
_cell_angle_gamma                93.2270(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4234(7)
_cell_length_b                   14.5285(7)
_cell_length_c                   19.5453(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3860.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27583
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.170
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         17551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          8.788
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                10212
_reflns_number_total             17551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105191c.txt
_cod_data_source_block           decayz
_cod_database_code               7115023
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
C1 C 0.5086(2) 0.4497(2) 0.44771(15) 0.0143(6) Uani 1 1 d .
C2 C 0.4275(2) 0.5109(2) 0.47369(15) 0.0132(6) Uani 1 1 d .
C3 C 0.3970(2) 0.5833(2) 0.43309(15) 0.0144(6) Uani 1 1 d .
C4 C 0.4466(2) 0.6063(2) 0.38498(16) 0.0151(6) Uani 1 1 d .
C5 C 0.5218(2) 0.5494(2) 0.36053(16) 0.0153(6) Uani 1 1 d .
C6 C 0.5459(2) 0.4719(2) 0.38592(16) 0.0146(6) Uani 1 1 d .
C7 C 0.5637(2) 0.3868(2) 0.33728(16) 0.0156(6) Uani 1 1 d .
C8 C 0.5232(2) 0.3048(2) 0.35763(15) 0.0148(6) Uani 1 1 d .
C9 C 0.4820(2) 0.3423(2) 0.41862(15) 0.0144(6) Uani 1 1 d .
C10 C 0.3972(2) 0.2976(2) 0.42346(15) 0.0133(6) Uani 1 1 d .
C11 C 0.3218(2) 0.3546(2) 0.44811(15) 0.0141(6) Uani 1 1 d .
C12 C 0.3334(2) 0.4536(2) 0.46587(15) 0.0153(6) Uani 1 1 d .
C13 C 0.2576(2) 0.5033(2) 0.44183(15) 0.0148(6) Uani 1 1 d .
C14 C 0.2979(2) 0.5847(2) 0.42155(16) 0.0150(6) Uani 1 1 d .
C15 C 0.2504(2) 0.6140(2) 0.36347(16) 0.0166(6) Uani 1 1 d .
C16 C 0.3014(2) 0.6373(2) 0.31374(16) 0.0167(6) Uani 1 1 d .
C17 C 0.3987(2) 0.6376(2) 0.32482(16) 0.0165(6) Uani 1 1 d .
C18 C 0.4502(2) 0.6097(2) 0.26471(16) 0.0167(6) Uani 1 1 d .
C19 C 0.5197(2) 0.5461(2) 0.28685(16) 0.0164(6) Uani 1 1 d .
C20 C 0.5361(2) 0.4621(2) 0.23931(16) 0.0163(6) Uani 1 1 d .
C21 C 0.5613(2) 0.3817(2) 0.26511(16) 0.0153(6) Uani 1 1 d .
C22 C 0.5282(2) 0.2926(2) 0.20534(16) 0.0163(6) Uani 1 1 d .
C23 C 0.4828(2) 0.2048(2) 0.22717(16) 0.0162(6) Uani 1 1 d .
C24 C 0.4807(2) 0.2212(2) 0.30480(16) 0.0163(6) Uani 1 1 d .
C25 C 0.3937(2) 0.1762(2) 0.31105(16) 0.0162(6) Uani 1 1 d .
C26 C 0.3543(2) 0.2113(2) 0.37063(16) 0.0155(6) Uani 1 1 d .
C27 C 0.2497(2) 0.2059(2) 0.36596(16) 0.0156(6) Uani 1 1 d .
C28 C 0.2325(2) 0.3023(2) 0.40909(16) 0.0147(6) Uani 1 1 d .
C29 C 0.1588(2) 0.3513(2) 0.38546(16) 0.0159(6) Uani 1 1 d .
C30 C 0.1705(2) 0.4530(2) 0.40408(16) 0.0159(6) Uani 1 1 d .
C31 C 0.1089(2) 0.4855(2) 0.34675(16) 0.0159(6) Uani 1 1 d .
C32 C 0.1526(2) 0.5723(2) 0.32421(16) 0.0164(6) Uani 1 1 d .
C33 C 0.1549(2) 0.5556(2) 0.24622(16) 0.0178(6) Uani 1 1 d .
C34 C 0.2421(2) 0.6009(2) 0.24032(17) 0.0171(6) Uani 1 1 d .
C35 C 0.2819(2) 0.5665(2) 0.18081(17) 0.0181(6) Uani 1 1 d .
C36 C 0.3866(2) 0.5715(2) 0.18568(16) 0.0180(6) Uani 1 1 d .
C37 C 0.4035(2) 0.4752(2) 0.14277(16) 0.0191(7) Uani 1 1 d .
C38 C 0.4770(2) 0.4261(2) 0.16592(16) 0.0171(6) Uani 1 1 d .
C39 C 0.4660(2) 0.3238(2) 0.14750(16) 0.0178(6) Uani 1 1 d .
C40 C 0.3787(2) 0.2744(2) 0.11034(16) 0.0180(6) Uani 1 1 d .
C41 C 0.3376(2) 0.1930(2) 0.13048(16) 0.0182(6) Uani 1 1 d .
C42 C 0.3848(2) 0.1630(2) 0.18791(17) 0.0177(6) Uani 1 1 d .
C43 C 0.3339(2) 0.1399(2) 0.23779(16) 0.0165(6) Uani 1 1 d .
C44 C 0.2362(2) 0.1395(2) 0.22657(16) 0.0168(6) Uani 1 1 d .
C45 C 0.1849(2) 0.1673(2) 0.28712(16) 0.0170(6) Uani 1 1 d .
C46 C 0.1151(2) 0.2312(2) 0.26519(17) 0.0179(6) Uani 1 1 d .
C47 C 0.0988(2) 0.3155(2) 0.31242(17) 0.0165(6) Uani 1 1 d .
C48 C 0.0743(2) 0.3955(2) 0.28680(16) 0.0163(6) Uani 1 1 d .
C49 C 0.0719(2) 0.3905(2) 0.21461(16) 0.0171(6) Uani 1 1 d .
C50 C 0.1133(2) 0.4719(2) 0.19393(16) 0.0182(6) Uani 1 1 d .
C51 C 0.1541(2) 0.4346(2) 0.13253(16) 0.0190(7) Uani 1 1 d .
C52 C 0.2389(2) 0.4794(2) 0.12739(16) 0.0176(6) Uani 1 1 d .
C53 C 0.3142(2) 0.4236(2) 0.10393(16) 0.0183(6) Uani 1 1 d .
C54 C 0.3028(2) 0.3245(2) 0.08657(16) 0.0183(6) Uani 1 1 d .
C55 C 0.2118(2) 0.2687(2) 0.08207(16) 0.0193(7) Uani 1 1 d .
C56 C 0.2369(2) 0.1927(2) 0.11818(16) 0.0184(6) Uani 1 1 d .
C57 C 0.1875(2) 0.1700(2) 0.16715(16) 0.0184(6) Uani 1 1 d .
C58 C 0.1126(2) 0.2265(2) 0.19072(16) 0.0179(6) Uani 1 1 d .
C59 C 0.0884(2) 0.3039(2) 0.16522(16) 0.0181(6) Uani 1 1 d .
C60 C 0.1291(2) 0.3287(2) 0.10747(17) 0.0197(7) Uani 1 1 d .
C101 C 0.4570(2) 0.6612(2) 0.20745(17) 0.0210(7) Uani 1 1 d .
C102 C 0.4194(2) 0.7580(2) 0.21718(18) 0.0222(7) Uani 1 1 d .
C103 C 0.4561(4) 0.9167(3) 0.2107(3) 0.0461(11) Uani 1 1 d .
H1A H 0.4008 0.9268 0.2323 0.055 Uiso 1 1 calc R
H2B H 0.5071 0.9655 0.2396 0.055 Uiso 1 1 calc R
C104 C 0.4349(6) 0.9244(4) 0.1388(3) 0.091(2) Uani 1 1 d .
H3F H 0.4890 0.9116 0.1169 0.137 Uiso 1 1 calc R
H4G H 0.4197 0.9881 0.1396 0.137 Uiso 1 1 calc R
H5H H 0.3817 0.8788 0.1112 0.137 Uiso 1 1 calc R
C105 C 0.5455(3) 0.6552(2) 0.17616(19) 0.0241(7) Uani 1 1 d .
C106 C 0.6001(3) 0.6598(3) 0.0693(2) 0.0431(11) Uani 1 1 d .
H6A H 0.5822 0.6262 0.0181 0.052 Uiso 1 1 calc R
H7B H 0.6552 0.6335 0.0902 0.052 Uiso 1 1 calc R
C107 C 0.6240(4) 0.7659(3) 0.0791(3) 0.0493(12) Uani 1 1 d .
H8A H 0.5715 0.7900 0.0540 0.074 Uiso 1 1 calc R
H9B H 0.6793 0.7754 0.0598 0.074 Uiso 1 1 calc R
H10C H 0.6363 0.7996 0.1298 0.074 Uiso 1 1 calc R
C111 C 0.5729(2) 0.1992(2) 0.19670(17) 0.0199(7) Uani 1 1 d .
C112 C 0.6633(2) 0.1976(2) 0.25052(18) 0.0221(7) Uani 1 1 d .
C113 C 0.7491(3) 0.0943(3) 0.3072(2) 0.0429(10) Uani 1 1 d .
H11A H 0.7528 0.1278 0.3578 0.052 Uiso 1 1 calc R
H12B H 0.8044 0.1173 0.2922 0.052 Uiso 1 1 calc R
C114 C 0.7456(4) -0.0119(4) 0.2972(3) 0.0590(14) Uani 1 1 d .
H13L H 0.6890 -0.0343 0.3100 0.089 Uiso 1 1 calc R
H14M H 0.8002 -0.0254 0.3278 0.089 Uiso 1 1 calc R
H15N H 0.7455 -0.0440 0.2475 0.089 Uiso 1 1 calc R
C115 C 0.5702(2) 0.1394(2) 0.12041(17) 0.0208(7) Uani 1 1 d .
C116 C 0.6619(3) 0.0534(3) 0.0420(2) 0.0399(10) Uani 1 1 d .
H16A H 0.6602 0.0963 0.0114 0.048 Uiso 1 1 calc R
H17B H 0.6100 0.0026 0.0207 0.048 Uiso 1 1 calc R
C117 C 0.7538(3) 0.0121(4) 0.0483(3) 0.0538(13) Uani 1 1 d .
H18C H 0.8044 0.0626 0.0721 0.081 Uiso 1 1 calc R
H19D H 0.7634 -0.0196 0.0009 0.081 Uiso 1 1 calc R
H20E H 0.7531 -0.0333 0.0762 0.081 Uiso 1 1 calc R
C121 C 0.1794(2) 0.1170(2) 0.34612(17) 0.0192(7) Uani 1 1 d .
C122 C 0.2152(2) 0.0195(2) 0.33461(17) 0.0210(7) Uani 1 1 d .
C123 C 0.1650(3) -0.1462(3) 0.3157(3) 0.0494(13) Uani 1 1 d .
H21A H 0.2154 -0.1559 0.2886 0.059 Uiso 1 1 calc R
H22B H 0.1845 -0.1641 0.3602 0.059 Uiso 1 1 calc R
C124 C 0.0777(4) -0.2048(3) 0.2728(3) 0.0689(17) Uani 1 1 d .
H23O H 0.0291 -0.1969 0.3009 0.103 Uiso 1 1 calc R
H24P H 0.0889 -0.2710 0.2595 0.103 Uiso 1 1 calc R
H25Q H 0.0576 -0.1848 0.2298 0.103 Uiso 1 1 calc R
C125 C 0.0947(2) 0.1280(2) 0.38190(18) 0.0209(7) Uani 1 1 d .
C126 C 0.0503(3) 0.1433(4) 0.4945(2) 0.0426(10) Uani 1 1 d .
H26A H -0.0107 0.1105 0.4666 0.051 Uiso 1 1 calc R
H27B H 0.0443 0.2114 0.5110 0.051 Uiso 1 1 calc R
C127 C 0.0816(4) 0.1047(4) 0.5583(3) 0.0582(14) Uani 1 1 d .
H28A H 0.0887 0.0377 0.5414 0.087 Uiso 1 1 calc R
H29B H 0.0349 0.1129 0.5880 0.087 Uiso 1 1 calc R
H30C H 0.1412 0.1389 0.5863 0.087 Uiso 1 1 calc R
C131 C 0.0678(2) 0.5809(2) 0.35959(17) 0.0177(6) Uani 1 1 d .
C132 C 0.0864(2) 0.6501(2) 0.43584(17) 0.0189(7) Uani 1 1 d .
C133 C 0.1033(3) 0.6615(3) 0.56083(19) 0.0360(9) Uani 1 1 d .
H31A H 0.0548 0.7033 0.5723 0.043 Uiso 1 1 calc R
H32B H 0.1634 0.7007 0.5704 0.043 Uiso 1 1 calc R
C134 C 0.1099(3) 0.5917(3) 0.6045(2) 0.0400(10) Uani 1 1 d .
H33A H 0.0507 0.5517 0.5929 0.060 Uiso 1 1 calc R
H34B H 0.1237 0.6257 0.6551 0.060 Uiso 1 1 calc R
H35C H 0.1596 0.5524 0.5937 0.060 Uiso 1 1 calc R
C135 C -0.0294(2) 0.5832(2) 0.31453(18) 0.0207(7) Uani 1 1 d .
C136 C -0.1830(2) 0.6284(3) 0.3218(2) 0.0358(9) Uani 1 1 d .
H36A H -0.2087 0.5666 0.2879 0.043 Uiso 1 1 calc R
H37B H -0.1845 0.6763 0.2954 0.043 Uiso 1 1 calc R
C137 C -0.2396(3) 0.6538(4) 0.3791(2) 0.0471(11) Uani 1 1 d .
H38A H -0.2427 0.6028 0.4017 0.071 Uiso 1 1 calc R
H39B H -0.3026 0.6630 0.3578 0.071 Uiso 1 1 calc R
H40C H -0.2102 0.7120 0.4147 0.071 Uiso 1 1 calc R
C141 C 0.1197(2) 0.2683(2) 0.02996(17) 0.0222(7) Uani 1 1 d .
C142 C 0.0549(2) 0.1754(3) 0.00104(18) 0.0245(7) Uani 1 1 d .
C143 C 0.0022(3) 0.0447(3) -0.1039(2) 0.0403(10) Uani 1 1 d .
H46A H -0.0652 0.0506 -0.1087 0.048 Uiso 1 1 calc R
H47B H 0.0184 -0.0004 -0.0759 0.048 Uiso 1 1 calc R
C144 C 0.0268(4) 0.0101(3) -0.1776(2) 0.0462(11) Uani 1 1 d .
H48I H 0.0104 0.0553 -0.2047 0.069 Uiso 1 1 calc R
H49J H -0.0081 -0.0513 -0.2030 0.069 Uiso 1 1 calc R
H50K H 0.0935 0.0045 -0.1721 0.069 Uiso 1 1 calc R
C145 C 0.1237(2) 0.3202(3) -0.02754(17) 0.0233(7) Uani 1 1 d .
C146 C 0.0329(3) 0.4022(3) -0.1006(2) 0.0352(9) Uani 1 1 d .
H41A H -0.0336 0.4044 -0.1199 0.042 Uiso 1 1 calc R
H42B H 0.0606 0.3668 -0.1399 0.042 Uiso 1 1 calc R
C147 C 0.0820(3) 0.5019(3) -0.0717(2) 0.0387(10) Uani 1 1 d .
H43A H 0.0554 0.5366 -0.0322 0.058 Uiso 1 1 calc R
H44B H 0.0737 0.5335 -0.1094 0.058 Uiso 1 1 calc R
H45C H 0.1484 0.4996 -0.0549 0.058 Uiso 1 1 calc R
C201 C 0.2245(4) 0.7186(4) 0.9986(3) 0.0568(13) Uani 1 1 d .
C202 C 0.1762(4) 0.7276(4) 0.9340(3) 0.0543(13) Uani 1 1 d .
H101 H 0.1229 0.7607 0.9326 0.065 Uiso 1 1 calc R
C203 C 0.2068(4) 0.6874(4) 0.8710(3) 0.0602(14) Uani 1 1 d .
H102 H 0.1760 0.6950 0.8270 0.072 Uiso 1 1 calc R
C204 C 0.2860(5) 0.6344(5) 0.8746(4) 0.084(2) Uani 1 1 d .
H103 H 0.3067 0.6046 0.8327 0.101 Uiso 1 1 calc R
C205 C 0.3333(4) 0.6272(5) 0.9430(4) 0.0749(17) Uani 1 1 d .
H104 H 0.3856 0.5928 0.9460 0.090 Uiso 1 1 calc R
C206 C 0.3025(4) 0.6706(4) 1.0043(4) 0.0680(16) Uani 1 1 d .
H105 H 0.3343 0.6674 1.0494 0.082 Uiso 1 1 calc R
C301 C 0.6137(3) 1.0515(3) 0.4586(2) 0.0407(10) Uani 1 1 d .
C302 C 0.6802(3) 0.9945(3) 0.4825(2) 0.0360(9) Uani 1 1 d .
H111 H 0.7401 1.0214 0.5095 0.043 Uiso 1 1 calc R
C303 C 0.6538(3) 0.8969(4) 0.4646(3) 0.0478(11) Uani 1 1 d .
H112 H 0.6971 0.8586 0.4812 0.057 Uiso 1 1 calc R
C304 C 0.5658(3) 0.8530(3) 0.4231(2) 0.0446(10) Uani 1 1 d .
H84 H 0.5498 0.7870 0.4110 0.054 Uiso 1 1 calc R
C305 C 0.5028(3) 0.9143(4) 0.4008(2) 0.0478(11) Uani 1 1 d .
H113 H 0.4429 0.8880 0.3734 0.057 Uiso 1 1 calc R
C306 C 0.5263(3) 1.0127(3) 0.4179(2) 0.0390(10) Uani 1 1 d .
H114 H 0.4832 1.0515 0.4019 0.047 Uiso 1 1 calc R
Cl1 Cl 0.64319(11) 1.17500(9) 0.48243(8) 0.0621(4) Uani 1 1 d .
Cl2 Cl 0.18182(13) 0.76909(15) 1.07756(9) 0.0894(5) Uani 1 1 d .
O1 O 0.34429(19) 0.77413(19) 0.23078(17) 0.0389(7) Uani 1 1 d .
O2 O 0.4845(2) 0.82096(19) 0.21007(17) 0.0407(7) Uani 1 1 d .
O3 O 0.62359(18) 0.6592(2) 0.20977(15) 0.0367(7) Uani 1 1 d .
O4 O 0.52191(18) 0.6462(2) 0.10496(14) 0.0356(6) Uani 1 1 d .
O5 O 0.72343(18) 0.26293(19) 0.27704(15) 0.0351(6) Uani 1 1 d .
O6 O 0.66305(18) 0.11186(18) 0.26306(14) 0.0309(6) Uani 1 1 d .
O7 O 0.50299(18) 0.12731(19) 0.07115(13) 0.0312(6) Uani 1 1 d .
O8 O 0.65313(17) 0.10618(18) 0.11517(13) 0.0285(6) Uani 1 1 d .
O9 O 0.29326(18) 0.00313(18) 0.32741(15) 0.0329(6) Uani 1 1 d .
O10 O 0.14585(18) -0.04507(18) 0.33226(18) 0.0391(7) Uani 1 1 d .
O11 O 0.01663(17) 0.13826(19) 0.35351(14) 0.0301(6) Uani 1 1 d .
O12 O 0.12155(17) 0.12720(19) 0.45033(13) 0.0294(6) Uani 1 1 d .
O13 O 0.10672(17) 0.73419(17) 0.44722(13) 0.0258(5) Uani 1 1 d .
O14 O 0.07849(18) 0.60403(17) 0.48488(12) 0.0251(5) Uani 1 1 d .
O15 O -0.05117(17) 0.55156(19) 0.25059(13) 0.0306(6) Uani 1 1 d .
O16 O -0.08566(16) 0.62445(18) 0.35793(13) 0.0265(5) Uani 1 1 d .
O17 O 0.01111(19) 0.14030(19) 0.03607(14) 0.0345(6) Uani 1 1 d .
O18 O 0.05698(19) 0.13787(18) -0.06803(13) 0.0327(6) Uani 1 1 d .
O19 O 0.1911(2) 0.3294(2) -0.05376(15) 0.0403(7) Uani 1 1 d .
O20 O 0.04113(18) 0.35249(19) -0.04400(14) 0.0302(6) 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'
O O 0.0106 0.0060 '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
C6 C1 C9 101.2(2) . .
C6 C1 C2 117.6(2) . 2_666
C9 C1 C2 117.5(2) . 2_666
C6 C1 C2 115.5(2) . .
C9 C1 C2 116.1(2) . .
C2 C1 C2 89.8(2) 2_666 .
C12 C2 C3 101.1(2) . .
C12 C2 C1 117.6(2) . 2_666
C3 C2 C1 117.7(2) . 2_666
C12 C2 C1 115.2(2) . .
C3 C2 C1 116.1(2) . .
C1 C2 C1 90.2(2) 2_666 .
C4 C3 C14 120.1(3) . .
C4 C3 C2 122.1(3) . .
C14 C3 C2 110.7(3) . .
C3 C4 C17 120.5(3) . .
C3 C4 C5 121.2(3) . .
C17 C4 C5 107.8(3) . .
C6 C5 C19 120.5(3) . .
C6 C5 C4 121.1(3) . .
C19 C5 C4 108.4(3) . .
C5 C6 C7 119.6(3) . .
C5 C6 C1 122.5(3) . .
C7 C6 C1 110.8(3) . .
C21 C7 C6 120.8(3) . .
C21 C7 C8 120.6(3) . .
C6 C7 C8 107.6(3) . .
C24 C8 C9 120.3(3) . .
C24 C8 C7 120.7(3) . .
C9 C8 C7 107.7(3) . .
C10 C9 C8 119.5(3) . .
C10 C9 C1 122.6(3) . .
C8 C9 C1 110.4(3) . .
C9 C10 C26 120.6(3) . .
C9 C10 C11 120.7(3) . .
C26 C10 C11 108.8(3) . .
C12 C11 C28 120.3(3) . .
C12 C11 C10 121.1(3) . .
C28 C11 C10 107.8(3) . .
C11 C12 C13 119.6(3) . .
C11 C12 C2 122.9(3) . .
C13 C12 C2 110.1(3) . .
C30 C13 C12 120.3(3) . .
C30 C13 C14 121.1(3) . .
C12 C13 C14 108.1(3) . .
C15 C14 C3 120.1(3) . .
C15 C14 C13 121.2(3) . .
C3 C14 C13 107.8(3) . .
C14 C15 C16 119.8(3) . .
C14 C15 C32 122.2(3) . .
C16 C15 C32 108.8(3) . .
C17 C16 C15 120.7(3) . .
C17 C16 C34 120.7(3) . .
C15 C16 C34 108.4(3) . .
C16 C17 C4 118.6(3) . .
C16 C17 C18 123.0(3) . .
C4 C17 C18 108.4(3) . .
C17 C18 C19 105.5(2) . .
C17 C18 C101 126.7(3) . .
C19 C18 C101 124.6(3) . .
C17 C18 C36 116.2(3) . .
C19 C18 C36 116.5(3) . .
C101 C18 C36 58.73(19) . .
C20 C19 C5 119.5(3) . .
C20 C19 C18 122.6(3) . .
C5 C19 C18 109.0(3) . .
C19 C20 C21 120.3(3) . .
C19 C20 C38 120.8(3) . .
C21 C20 C38 108.5(3) . .
C7 C21 C20 119.2(3) . .
C7 C21 C22 123.0(3) . .
C20 C21 C22 108.7(3) . .
C21 C22 C39 104.9(2) . .
C21 C22 C111 125.4(3) . .
C39 C22 C111 127.1(3) . .
C21 C22 C23 116.0(2) . .
C39 C22 C23 115.3(2) . .
C111 C22 C23 58.7(2) . .
C24 C23 C42 105.0(3) . .
C24 C23 C111 124.4(3) . .
C42 C23 C111 127.4(3) . .
C24 C23 C22 116.2(2) . .
C42 C23 C22 117.1(2) . .
C111 C23 C22 58.3(2) . .
C8 C24 C25 119.2(3) . .
C8 C24 C23 122.9(3) . .
C25 C24 C23 109.0(3) . .
C26 C25 C24 120.7(3) . .
C26 C25 C43 121.1(3) . .
C24 C25 C43 107.9(3) . .
C25 C26 C10 119.5(3) . .
C25 C26 C27 122.3(3) . .
C10 C26 C27 108.5(3) . .
C26 C27 C28 105.3(2) . .
C26 C27 C121 128.0(3) . .
C28 C27 C121 123.6(3) . .
C26 C27 C45 116.5(3) . .
C28 C27 C45 115.4(2) . .
C121 C27 C45 59.07(19) . .
C29 C28 C11 119.6(3) . .
C29 C28 C27 122.8(3) . .
C11 C28 C27 108.6(3) . .
C28 C29 C30 119.9(3) . .
C28 C29 C47 121.5(3) . .
C30 C29 C47 108.2(3) . .
C13 C30 C29 120.0(3) . .
C13 C30 C31 121.9(3) . .
C29 C30 C31 109.1(3) . .
C30 C31 C48 104.4(2) . .
C30 C31 C131 124.5(3) . .
C48 C31 C131 128.3(3) . .
C30 C31 C32 116.7(2) . .
C48 C31 C32 116.0(2) . .
C131 C31 C32 58.2(2) . .
C33 C32 C15 105.0(3) . .
C33 C32 C131 128.5(3) . .
C15 C32 C131 123.3(3) . .
C33 C32 C31 116.6(3) . .
C15 C32 C31 116.2(2) . .
C131 C32 C31 58.85(19) . .
C50 C33 C34 119.3(3) . .
C50 C33 C32 122.7(3) . .
C34 C33 C32 108.8(3) . .
C35 C34 C33 120.8(3) . .
C35 C34 C16 121.2(3) . .
C33 C34 C16 107.9(3) . .
C34 C35 C52 119.3(3) . .
C34 C35 C36 122.5(3) . .
C52 C35 C36 108.2(3) . .
C37 C36 C35 105.2(3) . .
C37 C36 C101 124.7(3) . .
C35 C36 C101 127.4(3) . .
C37 C36 C18 115.7(3) . .
C35 C36 C18 116.0(3) . .
C101 C36 C18 58.37(19) . .
C38 C37 C53 119.8(3) . .
C38 C37 C36 123.0(3) . .
C53 C37 C36 108.5(3) . .
C37 C38 C39 120.5(3) . .
C37 C38 C20 120.8(3) . .
C39 C38 C20 107.9(3) . .
C40 C39 C38 119.0(3) . .
C40 C39 C22 122.6(3) . .
C38 C39 C22 108.8(3) . .
C39 C40 C54 120.5(3) . .
C39 C40 C41 121.4(3) . .
C54 C40 C41 107.7(3) . .
C42 C41 C56 120.0(3) . .
C42 C41 C40 121.1(3) . .
C56 C41 C40 108.9(3) . .
C41 C42 C43 119.7(3) . .
C41 C42 C23 122.0(3) . .
C43 C42 C23 108.8(3) . .
C44 C43 C42 120.6(3) . .
C44 C43 C25 121.1(3) . .
C42 C43 C25 108.2(3) . .
C43 C44 C57 119.4(3) . .
C43 C44 C45 122.7(3) . .
C57 C44 C45 108.1(3) . .
C44 C45 C46 105.4(3) . .
C44 C45 C121 127.3(3) . .
C46 C45 C121 124.5(3) . .
C44 C45 C27 115.8(3) . .
C46 C45 C27 116.5(3) . .
C121 C45 C27 58.05(19) . .
C47 C46 C58 119.8(3) . .
C47 C46 C45 123.0(3) . .
C58 C46 C45 108.4(3) . .
C46 C47 C48 120.6(3) . .
C46 C47 C29 120.2(3) . .
C48 C47 C29 108.4(3) . .
C49 C48 C47 119.2(3) . .
C49 C48 C31 122.6(3) . .
C47 C48 C31 108.8(2) . .
C48 C49 C59 120.7(3) . .
C48 C49 C50 120.9(3) . .
C59 C49 C50 107.6(3) . .
C33 C50 C51 120.5(3) . .
C33 C50 C49 120.7(3) . .
C51 C50 C49 108.5(3) . .
C52 C51 C50 119.6(3) . .
C52 C51 C60 123.1(3) . .
C50 C51 C60 108.3(3) . .
C51 C52 C35 120.2(3) . .
C51 C52 C53 121.0(3) . .
C35 C52 C53 108.4(3) . .
C54 C53 C37 119.8(3) . .
C54 C53 C52 120.8(3) . .
C37 C53 C52 108.6(3) . .
C53 C54 C40 120.1(3) . .
C53 C54 C55 122.8(3) . .
C40 C54 C55 108.8(3) . .
C54 C55 C56 105.6(3) . .
C54 C55 C141 125.2(3) . .
C56 C55 C141 126.2(3) . .
C54 C55 C60 116.5(3) . .
C56 C55 C60 115.9(3) . .
C141 C55 C60 58.2(2) . .
C57 C56 C41 119.8(3) . .
C57 C56 C55 122.6(3) . .
C41 C56 C55 107.8(3) . .
C56 C57 C44 120.0(3) . .
C56 C57 C58 120.8(3) . .
C44 C57 C58 108.8(3) . .
C59 C58 C46 120.0(3) . .
C59 C58 C57 121.6(3) . .
C46 C58 C57 108.1(3) . .
C58 C59 C49 119.5(3) . .
C58 C59 C60 122.4(3) . .
C49 C59 C60 108.9(3) . .
C59 C60 C51 105.5(3) . .
C59 C60 C141 127.6(3) . .
C51 C60 C141 124.4(3) . .
C59 C60 C55 116.2(3) . .
C51 C60 C55 115.0(3) . .
C141 C60 C55 58.4(2) . .
C105 C101 C102 113.5(3) . .
C105 C101 C18 117.6(3) . .
C102 C101 C18 117.6(3) . .
C105 C101 C36 117.7(3) . .
C102 C101 C36 118.7(3) . .
C18 C101 C36 62.9(2) . .
O1 C102 O2 126.1(3) . .
O1 C102 C101 124.5(3) . .
O2 C102 C101 109.3(3) . .
C104 C103 O2 109.7(4) . .
O3 C105 O4 125.6(3) . .
O3 C105 C101 125.1(3) . .
O4 C105 C101 109.3(3) . .
O4 C106 C107 109.4(4) . .
C115 C111 C22 116.9(3) . .
C115 C111 C112 114.2(3) . .
C22 C111 C112 118.0(3) . .
C115 C111 C23 120.1(3) . .
C22 C111 C23 63.1(2) . .
C112 C111 C23 115.2(3) . .
O5 C112 O6 126.0(3) . .
O5 C112 C111 125.0(3) . .
O6 C112 C111 109.0(3) . .
O6 C113 C114 107.6(4) . .
O7 C115 O8 125.5(3) . .
O7 C115 C111 124.2(3) . .
O8 C115 C111 110.3(3) . .
O8 C116 C117 107.6(3) . .
C125 C121 C122 114.9(3) . .
C125 C121 C27 115.4(3) . .
C122 C121 C27 119.4(3) . .
C125 C121 C45 118.2(3) . .
C122 C121 C45 116.3(3) . .
C27 C121 C45 62.9(2) . .
O9 C122 O10 125.3(3) . .
O9 C122 C121 125.4(3) . .
O10 C122 C121 109.4(3) . .
C124 C123 O10 107.7(4) . .
O11 C125 O12 125.6(3) . .
O11 C125 C121 125.4(3) . .
O12 C125 C121 109.0(3) . .
O12 C126 C127 107.6(4) . .
C32 C131 C31 62.9(2) . .
C32 C131 C135 119.4(3) . .
C31 C131 C135 117.2(3) . .
C32 C131 C132 114.7(3) . .
C31 C131 C132 120.0(2) . .
C135 C131 C132 113.6(3) . .
O13 C132 O14 126.4(3) . .
O13 C132 C131 122.3(3) . .
O14 C132 C131 111.3(3) . .
O14 C133 C134 105.9(3) . .
O15 C135 O16 125.9(3) . .
O15 C135 C131 124.5(3) . .
O16 C135 C131 109.6(3) . .
O16 C136 C137 107.2(3) . .
C142 C141 C60 120.8(3) . .
C142 C141 C145 112.2(3) . .
C60 C141 C145 117.8(3) . .
C142 C141 C55 117.3(3) . .
C60 C141 C55 63.3(2) . .
C145 C141 C55 117.4(3) . .
O17 C142 O18 125.8(3) . .
O17 C142 C141 125.0(3) . .
O18 C142 C141 109.2(3) . .
O18 C143 C144 107.0(3) . .
O19 C145 O20 125.9(3) . .
O19 C145 C141 124.9(3) . .
O20 C145 C141 109.1(3) . .
O20 C146 C147 111.1(3) . .
C206 C201 C202 123.0(6) . .
C206 C201 Cl2 118.6(5) . .
C202 C201 Cl2 118.4(4) . .
C201 C202 C203 119.9(5) . .
C202 C203 C204 118.6(6) . .
C203 C204 C205 119.2(6) . .
C206 C205 C204 120.3(6) . .
C201 C206 C205 119.0(6) . .
C306 C301 C302 121.6(4) . .
C306 C301 Cl1 119.4(4) . .
C302 C301 Cl1 118.9(3) . .
C303 C302 C301 117.7(4) . .
C302 C303 C304 123.3(4) . .
C303 C304 C305 115.9(4) . .
C306 C305 C304 122.5(4) . .
C301 C306 C305 118.9(4) . .
C102 O2 C103 116.5(3) . .
C105 O4 C106 116.2(3) . .
C112 O6 C113 116.2(3) . .
C115 O8 C116 115.5(3) . .
C122 O10 C123 117.4(3) . .
C125 O12 C126 116.6(3) . .
C132 O14 C133 116.4(3) . .
C135 O16 C136 115.4(3) . .
C142 O18 C143 116.6(3) . .
C145 O20 C146 115.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.509(4) .
C1 C9 1.513(4) .
C1 C2 1.580(4) 2_666
C1 C2 1.585(4) .
C2 C12 1.513(4) .
C2 C3 1.515(4) .
C2 C1 1.580(4) 2_666
C3 C4 1.375(4) .
C3 C14 1.408(4) .
C4 C17 1.445(4) .
C4 C5 1.473(4) .
C5 C6 1.383(4) .
C5 C19 1.422(4) .
C6 C7 1.415(4) .
C7 C21 1.387(4) .
C7 C8 1.475(4) .
C8 C24 1.392(4) .
C8 C9 1.422(4) .
C9 C10 1.383(4) .
C10 C26 1.421(4) .
C10 C11 1.477(4) .
C11 C12 1.381(4) .
C11 C28 1.430(4) .
C12 C13 1.420(4) .
C13 C30 1.388(4) .
C13 C14 1.466(4) .
C14 C15 1.394(4) .
C15 C16 1.417(4) .
C15 C32 1.486(4) .
C16 C17 1.380(4) .
C16 C34 1.473(4) .
C17 C18 1.483(4) .
C18 C19 1.485(4) .
C18 C101 1.515(4) .
C18 C36 1.584(4) .
C19 C20 1.386(4) .
C20 C21 1.429(4) .
C20 C38 1.471(4) .
C21 C22 1.483(4) .
C22 C39 1.495(4) .
C22 C111 1.517(4) .
C22 C23 1.591(4) .
C23 C24 1.479(4) .
C23 C42 1.489(4) .
C23 C111 1.524(5) .
C24 C25 1.424(4) .
C25 C26 1.378(4) .
C25 C43 1.474(4) .
C26 C27 1.491(4) .
C27 C28 1.493(4) .
C27 C121 1.514(4) .
C27 C45 1.588(4) .
C28 C29 1.388(4) .
C29 C30 1.418(4) .
C29 C47 1.471(4) .
C30 C31 1.493(4) .
C31 C48 1.495(4) .
C31 C131 1.517(4) .
C31 C32 1.578(4) .
C32 C33 1.486(4) .
C32 C131 1.507(4) .
C33 C50 1.386(4) .
C33 C34 1.424(4) .
C34 C35 1.379(5) .
C35 C52 1.433(4) .
C35 C36 1.493(4) .
C36 C37 1.488(5) .
C36 C101 1.521(4) .
C37 C38 1.385(4) .
C37 C53 1.425(4) .
C38 C39 1.427(4) .
C39 C40 1.384(4) .
C40 C54 1.423(4) .
C40 C41 1.470(5) .
C41 C42 1.387(4) .
C41 C56 1.427(4) .
C42 C43 1.417(4) .
C43 C44 1.385(4) .
C44 C57 1.431(4) .
C44 C45 1.487(5) .
C45 C46 1.488(4) .
C45 C121 1.530(4) .
C46 C47 1.387(5) .
C46 C58 1.433(4) .
C47 C48 1.420(4) .
C48 C49 1.388(4) .
C49 C59 1.430(4) .
C49 C50 1.476(4) .
C50 C51 1.424(5) .
C51 C52 1.386(5) .
C51 C60 1.488(5) .
C52 C53 1.460(5) .
C53 C54 1.381(5) .
C54 C55 1.481(4) .
C55 C56 1.487(4) .
C55 C141 1.518(4) .
C55 C60 1.591(5) .
C56 C57 1.386(5) .
C57 C58 1.460(5) .
C58 C59 1.382(4) .
C59 C60 1.477(5) .
C60 C141 1.514(5) .
C101 C105 1.510(5) .
C101 C102 1.513(5) .
C102 O1 1.183(4) .
C102 O2 1.325(4) .
C103 C104 1.419(7) .
C103 O2 1.470(5) .
C105 O3 1.186(4) .
C105 O4 1.340(4) .
C106 O4 1.460(5) .
C106 C107 1.514(6) .
C111 C115 1.507(4) .
C111 C112 1.524(4) .
C112 O5 1.185(4) .
C112 O6 1.332(4) .
C113 O6 1.452(4) .
C113 C114 1.501(7) .
C115 O7 1.204(4) .
C115 O8 1.326(4) .
C116 O8 1.465(4) .
C116 C117 1.483(6) .
C121 C125 1.510(5) .
C121 C122 1.511(4) .
C122 O9 1.189(4) .
C122 O10 1.318(4) .
C123 C124 1.459(7) .
C123 O10 1.472(5) .
C125 O11 1.197(4) .
C125 O12 1.326(4) .
C126 O12 1.449(5) .
C126 C127 1.505(6) .
C131 C135 1.521(4) .
C131 C132 1.529(4) .
C132 O13 1.192(4) .
C132 O14 1.323(4) .
C133 O14 1.466(4) .
C133 C134 1.485(5) .
C135 O15 1.187(4) .
C135 O16 1.332(4) .
C136 O16 1.463(4) .
C136 C137 1.485(6) .
C141 C142 1.508(5) .
C141 C145 1.517(5) .
C142 O17 1.197(4) .
C142 O18 1.323(4) .
C143 O18 1.458(4) .
C143 C144 1.510(6) .
C145 O19 1.196(4) .
C145 O20 1.321(4) .
C146 O20 1.464(4) .
C146 C147 1.491(6) .
C201 C206 1.359(8) .
C201 C202 1.368(7) .
C201 Cl2 1.760(6) .
C202 C203 1.380(8) .
C203 C204 1.415(9) .
C204 C205 1.418(9) .
C205 C206 1.364(9) .
C301 C306 1.362(6) .
C301 C302 1.398(6) .
C301 Cl1 1.737(4) .
C302 C303 1.381(6) .
C303 C304 1.392(6) .
C304 C305 1.401(6) .
C305 C306 1.386(7) .
