# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Jeremy Sanders'
_publ_contact_author_email       jkms@cam.ac.uk
_publ_contact_author_name        'Jeremy Sanders '

data_js0912
_database_code_depnum_ccdc_archive 'CCDC 808990'
#TrackingRef '- JS0912xx.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H55 Cl12 N12 O11.50'
_chemical_formula_sum            'C62 H55 Cl12 N12 O11.50'
_chemical_formula_weight         1577.58

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_tables_number      2

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

_cell_length_a                   14.445(3)
_cell_length_b                   16.454(3)
_cell_length_c                   16.977(3)
_cell_angle_alpha                67.62(3)
_cell_angle_beta                 73.33(3)
_cell_angle_gamma                86.05(3)
_cell_volume                     3570.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    38048
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1614
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31757
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         20.70
_reflns_number_total             7245
_reflns_number_gt                6395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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^)+(0.1022P)^2^+9.5571P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7245
_refine_ls_number_parameters     963
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.069
_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
N7 N 0.4738(3) 0.2405(2) 0.3834(2) 0.0346(10) Uani 1 1 d D . .
C14A C 0.5260(3) 0.1725(3) 0.3722(3) 0.0351(12) Uani 1 1 d D . .
C72 C 0.5616(3) 0.1121(3) 0.4381(3) 0.0399(12) Uani 1 1 d D . .
H72 H 0.5971 0.0659 0.4280 0.048 Uiso 1 1 calc R . .
C73 C 0.5443(3) 0.1207(3) 0.5190(3) 0.0379(12) Uani 1 1 d D . .
C74 C 0.4920(3) 0.1912(3) 0.5311(3) 0.0359(12) Uani 1 1 d D . .
H74 H 0.4798 0.1995 0.5843 0.043 Uiso 1 1 calc R . .
C14B C 0.4586(3) 0.2487(3) 0.4625(3) 0.0329(11) Uani 1 1 d D . .
C13A C 0.5425(4) 0.1673(3) 0.2852(3) 0.0399(12) Uani 1 1 d D . .
H13A H 0.5126 0.2062 0.2447 0.048 Uiso 1 1 calc R . .
C13B C 0.4030(3) 0.3247(3) 0.4713(3) 0.0343(12) Uani 1 1 d D . .
H13B H 0.3629 0.3506 0.4352 0.041 Uiso 1 1 calc R . .
N1 N 0.2089(7) 0.5823(12) 0.1130(14) 0.039(4) Uani 0.63 1 d PD A 1
C1A C 0.1392(5) 0.5249(5) 0.1767(6) 0.043(4) Uani 0.63 1 d PD A 1
C12 C 0.0408(5) 0.5289(5) 0.1817(5) 0.0483(19) Uani 0.63 1 d PD A 1
H12 H -0.0041 0.4855 0.2254 0.058 Uiso 0.63 1 calc PR A 1
C13 C 0.0133(5) 0.6004(5) 0.1185(5) 0.055(2) Uani 0.63 1 d PD A 1
C14 C 0.0840(5) 0.6626(5) 0.0543(5) 0.054(2) Uani 0.63 1 d PD A 1
H14 H 0.0661 0.7111 0.0117 0.065 Uiso 0.63 1 calc PR A 1
C1B C 0.1808(5) 0.6536(5) 0.0526(5) 0.044(4) Uani 0.63 1 d PD A 1
C2A C 0.1747(3) 0.4528(3) 0.2420(3) 0.0406(13) Uani 0.63 1 d PD A 1
H2A H 0.2398 0.4405 0.2273 0.049 Uiso 0.63 1 calc PR A 1
C2B C 0.2598(4) 0.7170(3) -0.0151(3) 0.0550(15) Uani 0.63 1 d PD A 1
H2B H 0.2371 0.7698 -0.0475 0.066 Uiso 0.63 1 calc PR A 1
O1 O -0.0812(5) 0.6115(5) 0.1119(5) 0.081(2) Uani 0.63 1 d P A 1
C1 C -0.1008(19) 0.6181(17) 0.0399(17) 0.090(4) Uiso 0.32 1 d P A 1
H1X H -0.1688 0.6260 0.0469 0.135 Uiso 0.32 1 calc PR A 1
H1Y H -0.0835 0.5655 0.0284 0.135 Uiso 0.32 1 calc PR A 1
H1Z H -0.0648 0.6677 -0.0091 0.135 Uiso 0.32 1 calc PR A 1
C1M C -0.154(3) 0.554(3) 0.178(3) 0.135 Uiso 0.32 1 d P A 1
H17 H -0.1447 0.5438 0.2351 0.135 Uiso 0.32 1 calc PR A 1
H15 H -0.1510 0.4989 0.1701 0.135 Uiso 0.32 1 calc PR A 1
H16 H -0.2154 0.5783 0.1757 0.135 Uiso 0.32 1 calc PR A 1
N1' N 0.2159(15) 0.587(2) 0.120(3) 0.039(4) Uani 0.37 1 d PD A 2
C1A' C 0.1468(10) 0.5418(9) 0.1947(12) 0.043(4) Uani 0.37 1 d PD A 2
C12' C 0.0561(8) 0.5749(7) 0.2177(8) 0.0483(19) Uani 0.37 1 d PD A 2
H12' H 0.0098 0.5417 0.2694 0.058 Uiso 0.37 1 calc PR A 2
C13' C 0.0341(8) 0.6567(8) 0.1644(8) 0.055(2) Uani 0.37 1 d PD A 2
C14' C 0.1047(8) 0.7054(8) 0.0887(8) 0.054(2) Uani 0.37 1 d PD A 2
H14' H 0.0928 0.7604 0.0505 0.065 Uiso 0.37 1 calc PR A 2
C1B' C 0.1937(9) 0.6687(9) 0.0720(8) 0.044(4) Uani 0.37 1 d PD A 2
C2A' C 0.1747(3) 0.4528(3) 0.2420(3) 0.0406(13) Uani 0.37 1 d PD A 2
H2A' H 0.2315 0.4307 0.2166 0.049 Uiso 0.37 1 calc PR A 2
C2B' C 0.2598(4) 0.7170(3) -0.0151(3) 0.0550(15) Uani 0.37 1 d PD A 2
H2B' H 0.2316 0.7533 -0.0584 0.066 Uiso 0.37 1 calc PR A 2
O1' O -0.0478(8) 0.6975(7) 0.1761(9) 0.097(5) Uani 0.37 1 d P A 2
C1' C -0.1184(15) 0.6521(15) 0.2492(14) 0.090(4) Uiso 0.37 1 d P A 2
H1A H -0.1755 0.6856 0.2519 0.135 Uiso 0.37 1 calc PR A 2
H1B H -0.0976 0.6412 0.3010 0.135 Uiso 0.37 1 calc PR A 2
H1C H -0.1325 0.5971 0.2467 0.135 Uiso 0.37 1 calc PR A 2
N2A N 0.1205(3) 0.4064(3) 0.3180(3) 0.0415(11) Uani 1 1 d . . .
N2B N 0.3519(4) 0.7150(3) -0.0387(3) 0.0523(12) Uani 1 1 d . . .
N3B N 0.3969(3) 0.6499(3) 0.0137(3) 0.0432(11) Uani 1 1 d . A .
H3B H 0.3655 0.6150 0.0659 0.052 Uiso 1 1 calc R . .
N3A N 0.1625(3) 0.3349(2) 0.3664(2) 0.0362(10) Uani 1 1 d . A .
H3A H 0.2170 0.3184 0.3415 0.043 Uiso 1 1 calc R . .
N4A N 0.3394(3) 0.1284(3) 0.1905(3) 0.0480(11) Uani 1 1 d . . .
N4B N 0.2502(3) 0.5278(2) 0.3817(2) 0.0333(10) Uani 1 1 d . . .
N5A N 0.6016(3) 0.1101(3) 0.1825(3) 0.0456(11) Uani 1 1 d . . .
H5A H 0.5644 0.1431 0.1530 0.055 Uiso 1 1 calc R . .
N5B N 0.3555(3) 0.4257(2) 0.5322(3) 0.0353(10) Uani 1 1 d . . .
H5B H 0.3124 0.4421 0.5039 0.042 Uiso 1 1 calc R . .
N6A N 0.5971(3) 0.1103(2) 0.2641(3) 0.0393(10) Uani 1 1 d . . .
N6B N 0.4096(3) 0.3550(2) 0.5283(3) 0.0350(10) Uani 1 1 d . . .
C3B C 0.4930(4) 0.6426(3) -0.0199(3) 0.0447(13) Uani 1 1 d . . .
C3A C 0.1182(3) 0.2903(3) 0.4532(3) 0.0328(11) Uani 1 1 d . . .
C4B C 0.5437(4) 0.5758(3) 0.0402(3) 0.0406(13) Uani 1 1 d . A .
C4A C 0.1715(3) 0.2157(3) 0.5019(3) 0.0356(12) Uani 1 1 d . A .
C5B C 0.5086(3) 0.5357(3) 0.1327(3) 0.0373(12) Uani 1 1 d . . .
C5A C 0.2196(3) 0.1546(3) 0.4673(3) 0.0382(12) Uani 1 1 d . . .
C6B C 0.3928(4) 0.5294(3) 0.2684(3) 0.0389(12) Uani 1 1 d . . .
H6B1 H 0.4432 0.5432 0.2893 0.047 Uiso 1 1 calc R A .
H6B2 H 0.3816 0.4660 0.2930 0.047 Uiso 1 1 calc R . .
C6A C 0.2718(4) 0.1118(3) 0.3419(3) 0.0475(14) Uani 1 1 d . . .
H6A1 H 0.2508 0.0501 0.3727 0.057 Uiso 1 1 calc R A .
H6A2 H 0.3385 0.1177 0.3408 0.057 Uiso 1 1 calc R . .
C7A C 0.2633(4) 0.1443(3) 0.2491(4) 0.0476(14) Uani 1 1 d . A .
C7B C 0.3018(3) 0.5723(3) 0.2979(3) 0.0376(12) Uani 1 1 d . A .
C8A C 0.3374(4) 0.1562(4) 0.1067(4) 0.0528(15) Uani 1 1 d . . .
C8B C 0.1668(3) 0.5616(3) 0.4143(3) 0.0368(12) Uani 1 1 d . A .
C9A C 0.4219(4) 0.1413(4) 0.0376(4) 0.0601(16) Uani 1 1 d . . .
H9A1 H 0.4022 0.0999 0.0166 0.072 Uiso 1 1 calc R . .
H9A2 H 0.4429 0.1963 -0.0127 0.072 Uiso 1 1 calc R . .
C9B C 0.1118(3) 0.5079(3) 0.5077(3) 0.0353(12) Uani 1 1 d . . .
H9B1 H 0.0598 0.5416 0.5289 0.042 Uiso 1 1 calc R . .
H9B2 H 0.0833 0.4554 0.5094 0.042 Uiso 1 1 calc R . .
C10A C 0.5839(4) 0.0909(3) 0.0215(3) 0.0504(15) Uani 1 1 d . . .
C10B C 0.2108(3) 0.5497(3) 0.5795(3) 0.0320(11) Uani 1 1 d . . .
C11A C 0.6621(4) 0.0654(3) 0.0577(3) 0.0468(14) Uani 1 1 d . . .
C11B C 0.3043(3) 0.5423(3) 0.5885(3) 0.0318(11) Uani 1 1 d . . .
C12A C 0.6632(4) 0.0591(3) 0.1475(3) 0.0437(13) Uani 1 1 d . . .
C12B C 0.3706(3) 0.4698(3) 0.5810(3) 0.0334(11) Uani 1 1 d . . .
C21 C 0.1730(4) 0.2076(3) 0.5855(3) 0.0466(13) Uani 1 1 d . . .
H21 H 0.1397 0.2469 0.6098 0.056 Uiso 1 1 calc R A .
C22 C 0.2232(4) 0.1423(4) 0.6338(4) 0.0554(15) Uani 1 1 d . A .
H22 H 0.2243 0.1380 0.6898 0.066 Uiso 1 1 calc R . .
C23 C 0.2712(4) 0.0839(4) 0.5981(4) 0.0527(15) Uani 1 1 d . . .
H23 H 0.3053 0.0401 0.6302 0.063 Uiso 1 1 calc R A .
C24 C 0.2700(4) 0.0886(3) 0.5160(4) 0.0487(14) Uani 1 1 d . A .
H24 H 0.3025 0.0482 0.4930 0.058 Uiso 1 1 calc R . .
C25 C 0.6345(4) 0.5543(4) -0.0003(4) 0.0563(15) Uani 1 1 d . . .
H25 H 0.6597 0.5817 -0.0615 0.068 Uiso 1 1 calc R A .
C26 C 0.6887(4) 0.4937(5) 0.0471(4) 0.0657(18) Uani 1 1 d . A .
H26 H 0.7494 0.4806 0.0181 0.079 Uiso 1 1 calc R . .
C27 C 0.6523(4) 0.4531(4) 0.1373(4) 0.0557(15) Uani 1 1 d . . .
H27 H 0.6880 0.4114 0.1696 0.067 Uiso 1 1 calc R A .
C28 C 0.5630(4) 0.4736(4) 0.1804(4) 0.0484(14) Uani 1 1 d . A .
H28 H 0.5389 0.4457 0.2417 0.058 Uiso 1 1 calc R . .
C41 C 0.2608(5) 0.1995(6) 0.0781(5) 0.082(2) Uani 1 1 d . . .
H41 H 0.2618 0.2177 0.0189 0.099 Uiso 1 1 calc R . .
C42 C 0.1832(5) 0.2153(6) 0.1385(5) 0.100(3) Uani 1 1 d . A .
H42 H 0.1311 0.2452 0.1208 0.120 Uiso 1 1 calc R . .
C43 C 0.1839(5) 0.1856(5) 0.2267(5) 0.076(2) Uani 1 1 d . . .
H43 H 0.1315 0.1936 0.2696 0.091 Uiso 1 1 calc R A .
C44 C 0.2735(4) 0.6514(3) 0.2446(3) 0.0497(14) Uani 1 1 d . . .
H44 H 0.3117 0.6814 0.1870 0.060 Uiso 1 1 calc R A .
C45 C 0.1881(4) 0.6847(4) 0.2782(4) 0.0596(16) Uani 1 1 d . A .
H45 H 0.1672 0.7372 0.2433 0.071 Uiso 1 1 calc R . .
C46 C 0.1340(4) 0.6395(4) 0.3640(4) 0.0497(14) Uani 1 1 d . . .
H46 H 0.0761 0.6611 0.3879 0.060 Uiso 1 1 calc R A .
C71 C 0.5515(4) 0.0610(3) 0.6682(3) 0.0490(14) Uani 1 1 d . . .
H71A H 0.5795 0.0134 0.7067 0.073 Uiso 1 1 calc R . .
H71B H 0.4823 0.0557 0.6914 0.073 Uiso 1 1 calc R . .
H71C H 0.5745 0.1160 0.6646 0.073 Uiso 1 1 calc R . .
C101 C 0.5921(5) 0.0970(4) -0.0642(4) 0.0624(16) Uani 1 1 d . . .
H101 H 0.5405 0.1141 -0.0885 0.075 Uiso 1 1 calc R . .
C102 C 0.6802(6) 0.0767(5) -0.1133(4) 0.077(2) Uani 1 1 d . . .
H102 H 0.6868 0.0817 -0.1710 0.093 Uiso 1 1 calc R . .
C103 C 0.7562(6) 0.0500(5) -0.0786(4) 0.076(2) Uani 1 1 d . . .
H103 H 0.8135 0.0352 -0.1115 0.092 Uiso 1 1 calc R . .
C104 C 0.7465(4) 0.0454(4) 0.0062(4) 0.0604(16) Uani 1 1 d . . .
H104 H 0.7988 0.0283 0.0297 0.072 Uiso 1 1 calc R . .
C111 C 0.1548(4) 0.6189(3) 0.5905(3) 0.0435(13) Uani 1 1 d . . .
H111 H 0.0928 0.6237 0.5837 0.052 Uiso 1 1 calc R . .
C112 C 0.1923(4) 0.6801(4) 0.6114(4) 0.0527(15) Uani 1 1 d . . .
H112 H 0.1551 0.7265 0.6187 0.063 Uiso 1 1 calc R . .
C113 C 0.2842(4) 0.6738(4) 0.6216(4) 0.0530(15) Uani 1 1 d . . .
H113 H 0.3089 0.7155 0.6358 0.064 Uiso 1 1 calc R . .
C114 C 0.3388(4) 0.6052(3) 0.6104(3) 0.0437(13) Uani 1 1 d . . .
H114 H 0.4006 0.6007 0.6178 0.052 Uiso 1 1 calc R . .
O2B O 0.5372(3) 0.6888(3) -0.0961(2) 0.0595(10) Uani 1 1 d . A .
O2A O 0.0416(2) 0.3125(2) 0.4924(2) 0.0428(9) Uani 1 1 d . A .
O3A O 0.2123(2) 0.1629(2) 0.3863(2) 0.0462(9) Uani 1 1 d . A .
O3B O 0.4226(2) 0.5609(2) 0.1734(2) 0.0447(9) Uani 1 1 d . A .
O4B O 0.1743(2) 0.4831(2) 0.56494(19) 0.0341(8) Uani 1 1 d . . .
O4A O 0.4996(3) 0.1077(2) 0.0747(2) 0.0553(10) Uani 1 1 d . . .
O5A O 0.7189(3) 0.0121(3) 0.1858(3) 0.0587(10) Uani 1 1 d . . .
O5B O 0.4352(3) 0.4522(2) 0.6169(2) 0.0498(9) Uani 1 1 d . . .
O7 O 0.5786(2) 0.0578(2) 0.5814(2) 0.0451(9) Uani 1 1 d . . .
C01 C 0.4207(6) 0.2665(4) 0.7513(5) 0.084(2) Uani 1 1 d D . .
H01 H 0.4030 0.3016 0.6969 0.101 Uiso 1 1 calc R . .
Cl1 Cl 0.54880(18) 0.26186(14) 0.7246(2) 0.1232(9) Uani 1 1 d . . .
Cl2 Cl 0.3814(2) 0.31847(13) 0.82708(14) 0.1174(9) Uani 1 1 d . . .
Cl3 Cl 0.36670(16) 0.16182(11) 0.79358(13) 0.0903(6) Uani 1 1 d D . .
C2 C 0.9045(5) 0.1406(5) 0.5943(4) 0.076(2) Uani 1 1 d . . .
H2 H 0.9337 0.2003 0.5696 0.091 Uiso 1 1 calc R . .
Cl4 Cl 0.9284(2) 0.0863(3) 0.69391(17) 0.1667(14) Uani 1 1 d . . .
Cl5 Cl 0.78118(16) 0.14935(17) 0.61283(18) 0.1209(8) Uani 1 1 d . . .
Cl6 Cl 0.95392(19) 0.09229(19) 0.51868(17) 0.1240(9) Uani 1 1 d . . .
C3 C 0.0393(17) 0.541(3) 0.9215(18) 0.150(14) Uani 0.37 1 d P B 2
H3 H 0.0720 0.5758 0.9425 0.180 Uiso 0.37 1 calc PR B 2
Cl7 Cl 0.1177(7) 0.5206(11) 0.8339(6) 0.232(6) Uani 0.37 1 d PU B 2
Cl8 Cl -0.0611(13) 0.5841(12) 0.9051(13) 0.276(8) Uani 0.37 1 d PU . 2
Cl9 Cl -0.0149(13) 0.4362(10) 1.0127(10) 0.249(7) Uani 0.37 1 d PU . 2
C3' C 0.8836(11) 0.8348(12) 0.1493(12) 0.139(6) Uiso 0.63 1 d PD C 1
H3' H 0.8375 0.8752 0.1677 0.166 Uiso 0.63 1 calc PR C 1
Cl7' Cl 0.9939(4) 0.8659(5) 0.1467(5) 0.191(3) Uani 0.63 1 d PD C 1
Cl8' Cl 0.8562(7) 0.7300(4) 0.2365(3) 0.230(4) Uani 0.63 1 d P C 1
Cl9' Cl 0.8716(2) 0.8387(3) 0.0516(2) 0.1047(11) Uani 0.63 1 d P C 1
C4 C 0.8403(13) 0.1423(12) 0.2340(11) 0.074(6) Uiso 0.50 1 d P D 1
H4 H 0.7814 0.1079 0.2464 0.088 Uiso 0.50 1 calc PR D 1
Cl10 Cl 0.9439(12) 0.1097(11) 0.1577(11) 0.178(7) Uani 0.50 1 d P D 1
Cl11 Cl 0.8202(8) 0.2363(8) 0.2074(8) 0.096(3) Uani 0.50 1 d P D 1
Cl12 Cl 0.8796(12) 0.1105(8) 0.3329(10) 0.132(5) Uani 0.50 1 d P D 1
C4' C 0.8642(10) 0.1182(9) 0.2388(8) 0.049(4) Uiso 0.50 1 d PD E 2
H4' H 0.8045 0.0834 0.2548 0.059 Uiso 0.50 1 calc PR E 2
Cl00 Cl 0.9369(6) 0.1134(4) 0.1446(6) 0.0769(18) Uani 0.50 1 d PD E 2
Cl01 Cl 0.8351(14) 0.2435(11) 0.1959(11) 0.176(7) Uani 0.50 1 d P E 2
Cl02 Cl 0.9054(10) 0.0869(9) 0.3267(9) 0.143(5) Uani 0.50 1 d P E 2
O1W O 0.3608(2) 0.3256(2) 0.2626(2) 0.0437(9) Uani 1 1 d . . .
O2W O 1.0011(8) 0.0284(6) -0.0202(6) 0.086(3) Uiso 0.50 1 d P . 1

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
N7 0.038(2) 0.029(2) 0.032(2) -0.0110(18) -0.0054(18) 0.0084(19)
C14A 0.034(3) 0.031(3) 0.035(3) -0.012(2) -0.003(2) 0.006(2)
C72 0.043(3) 0.029(3) 0.040(3) -0.010(2) -0.007(2) 0.013(2)
C73 0.038(3) 0.029(3) 0.038(3) -0.005(2) -0.008(2) 0.009(2)
C74 0.038(3) 0.032(3) 0.034(3) -0.011(2) -0.008(2) 0.006(2)
C14B 0.029(3) 0.027(3) 0.037(3) -0.009(2) -0.006(2) 0.005(2)
C13A 0.046(3) 0.030(3) 0.035(3) -0.009(2) -0.006(2) 0.011(2)
C13B 0.033(3) 0.035(3) 0.032(3) -0.011(2) -0.010(2) 0.009(2)
N1 0.043(3) 0.035(3) 0.030(4) -0.005(3) -0.008(3) 0.003(3)
C1A 0.035(4) 0.051(5) 0.028(5) -0.003(4) -0.006(3) 0.012(4)
C12 0.038(4) 0.048(5) 0.043(5) -0.003(4) -0.008(3) 0.007(4)
C13 0.036(4) 0.058(5) 0.054(5) -0.005(4) -0.010(4) 0.013(4)
C14 0.062(5) 0.046(5) 0.045(5) -0.002(4) -0.024(4) 0.020(4)
C1B 0.063(5) 0.043(5) 0.022(4) -0.007(4) -0.016(4) 0.020(4)
C2A 0.030(3) 0.041(3) 0.039(3) -0.007(3) -0.005(3) 0.006(2)
C2B 0.069(5) 0.038(3) 0.044(3) 0.001(3) -0.020(3) 0.008(3)
O1 0.050(4) 0.086(5) 0.068(5) 0.005(4) -0.006(3) 0.017(4)
N1' 0.043(3) 0.035(3) 0.030(4) -0.005(3) -0.008(3) 0.003(3)
C1A' 0.035(4) 0.051(5) 0.028(5) -0.003(4) -0.006(3) 0.012(4)
C12' 0.038(4) 0.048(5) 0.043(5) -0.003(4) -0.008(3) 0.007(4)
C13' 0.036(4) 0.058(5) 0.054(5) -0.005(4) -0.010(4) 0.013(4)
C14' 0.062(5) 0.046(5) 0.045(5) -0.002(4) -0.024(4) 0.020(4)
C1B' 0.063(5) 0.043(5) 0.022(4) -0.007(4) -0.016(4) 0.020(4)
C2A' 0.030(3) 0.041(3) 0.039(3) -0.007(3) -0.005(3) 0.006(2)
C2B' 0.069(5) 0.038(3) 0.044(3) 0.001(3) -0.020(3) 0.008(3)
O1' 0.043(7) 0.054(7) 0.118(10) 0.005(7) 0.027(7) 0.039(6)
N2A 0.032(2) 0.038(2) 0.036(3) 0.000(2) -0.004(2) 0.009(2)
N2B 0.071(4) 0.039(3) 0.036(3) 0.001(2) -0.017(3) -0.007(2)
N3B 0.048(3) 0.040(3) 0.029(2) -0.003(2) -0.004(2) -0.004(2)
N3A 0.029(2) 0.033(2) 0.034(2) -0.005(2) -0.0018(19) 0.0114(18)
N4A 0.052(3) 0.038(2) 0.049(3) -0.020(2) -0.003(2) 0.003(2)
N4B 0.032(2) 0.042(2) 0.030(2) -0.018(2) -0.0091(19) 0.0086(19)
N5A 0.063(3) 0.033(2) 0.030(3) -0.009(2) -0.004(2) 0.016(2)
N5B 0.034(2) 0.038(2) 0.040(2) -0.021(2) -0.0149(18) 0.0135(19)
N6A 0.047(3) 0.029(2) 0.031(3) -0.0084(19) -0.0005(19) 0.004(2)
N6B 0.031(2) 0.033(2) 0.040(2) -0.015(2) -0.0096(18) 0.0113(19)
C3B 0.060(4) 0.041(3) 0.032(3) -0.016(3) -0.004(3) -0.012(3)
C3A 0.028(3) 0.028(3) 0.035(3) -0.011(2) 0.000(2) 0.002(2)
C4B 0.041(3) 0.044(3) 0.038(3) -0.023(3) -0.002(3) -0.006(2)
C4A 0.027(3) 0.030(3) 0.035(3) -0.004(2) -0.001(2) 0.004(2)
C5B 0.037(3) 0.036(3) 0.036(3) -0.017(2) -0.002(2) 0.002(2)
C5A 0.031(3) 0.029(3) 0.035(3) 0.000(2) 0.000(2) 0.004(2)
C6B 0.045(3) 0.041(3) 0.025(3) -0.010(2) -0.005(2) 0.008(2)
C6A 0.046(3) 0.032(3) 0.051(3) -0.014(3) 0.001(3) 0.008(2)
C7A 0.045(3) 0.042(3) 0.055(4) -0.026(3) -0.003(3) 0.001(3)
C7B 0.038(3) 0.042(3) 0.035(3) -0.019(3) -0.009(3) 0.007(2)
C8A 0.051(4) 0.057(4) 0.060(4) -0.033(3) -0.014(3) 0.002(3)
C8B 0.033(3) 0.047(3) 0.040(3) -0.026(3) -0.014(2) 0.010(2)
C9A 0.066(4) 0.066(4) 0.050(4) -0.030(3) -0.008(3) 0.006(3)
C9B 0.028(3) 0.048(3) 0.037(3) -0.024(2) -0.010(2) 0.007(2)
C10A 0.067(4) 0.037(3) 0.035(3) -0.017(2) 0.008(3) -0.002(3)
C10B 0.035(3) 0.035(3) 0.026(3) -0.014(2) -0.007(2) 0.002(2)
C11A 0.059(4) 0.032(3) 0.037(3) -0.012(2) 0.004(3) -0.001(3)
C11B 0.032(3) 0.034(3) 0.027(3) -0.011(2) -0.006(2) 0.001(2)
C12A 0.047(3) 0.027(3) 0.046(3) -0.012(3) 0.002(3) 0.000(3)
C12B 0.031(3) 0.036(3) 0.031(3) -0.010(2) -0.010(2) 0.004(2)
C21 0.046(3) 0.045(3) 0.040(3) -0.009(3) -0.010(3) 0.012(3)
C22 0.056(4) 0.057(4) 0.043(3) -0.008(3) -0.017(3) 0.011(3)
C23 0.041(3) 0.044(3) 0.050(4) 0.003(3) -0.009(3) 0.013(3)
C24 0.040(3) 0.035(3) 0.047(4) 0.001(3) 0.001(3) 0.008(2)
C25 0.050(4) 0.075(4) 0.043(3) -0.030(3) 0.001(3) -0.003(3)
C26 0.042(3) 0.099(5) 0.068(5) -0.054(4) -0.002(3) 0.012(4)
C27 0.047(4) 0.063(4) 0.062(4) -0.032(3) -0.014(3) 0.015(3)
C28 0.045(3) 0.053(3) 0.044(3) -0.021(3) -0.005(3) 0.004(3)
C41 0.067(5) 0.135(7) 0.068(4) -0.061(5) -0.024(4) 0.017(4)
C42 0.064(5) 0.178(9) 0.091(6) -0.077(6) -0.043(4) 0.039(5)
C43 0.046(4) 0.125(6) 0.077(5) -0.063(4) -0.015(3) 0.018(4)
C44 0.068(4) 0.041(3) 0.030(3) -0.010(3) -0.007(3) 0.017(3)
C45 0.079(4) 0.052(4) 0.043(4) -0.016(3) -0.020(3) 0.034(3)
C46 0.051(3) 0.057(4) 0.048(4) -0.029(3) -0.015(3) 0.026(3)
C71 0.057(3) 0.045(3) 0.037(3) -0.009(2) -0.013(3) 0.017(3)
C101 0.070(4) 0.062(4) 0.048(4) -0.024(3) -0.001(3) 0.002(3)
C102 0.103(6) 0.078(5) 0.041(4) -0.032(3) 0.010(4) -0.004(4)
C103 0.073(5) 0.093(5) 0.056(4) -0.040(4) 0.009(4) 0.005(4)
C104 0.059(4) 0.060(4) 0.052(4) -0.029(3) 0.011(3) 0.002(3)
C111 0.038(3) 0.055(3) 0.048(3) -0.032(3) -0.013(2) 0.012(3)
C112 0.055(4) 0.051(3) 0.066(4) -0.037(3) -0.020(3) 0.019(3)
C113 0.056(4) 0.049(3) 0.070(4) -0.038(3) -0.021(3) 0.005(3)
C114 0.036(3) 0.048(3) 0.053(3) -0.024(3) -0.014(2) 0.004(3)
O2B 0.068(3) 0.062(2) 0.032(2) -0.008(2) 0.0029(19) -0.021(2)
O2A 0.035(2) 0.039(2) 0.0387(19) -0.0081(16) 0.0006(16) 0.0117(16)
O3A 0.050(2) 0.039(2) 0.038(2) -0.0116(16) -0.0026(16) 0.0167(16)
O3B 0.042(2) 0.054(2) 0.0283(19) -0.0120(16) -0.0034(16) 0.0129(17)
O4B 0.0320(18) 0.0396(19) 0.0332(18) -0.0174(15) -0.0080(15) 0.0030(15)
O4A 0.056(2) 0.066(3) 0.044(2) -0.0284(19) -0.005(2) 0.009(2)
O5A 0.050(2) 0.066(3) 0.071(3) -0.043(2) -0.013(2) 0.018(2)
O5B 0.054(2) 0.049(2) 0.062(2) -0.0269(19) -0.033(2) 0.0159(18)
O7 0.053(2) 0.038(2) 0.037(2) -0.0088(16) -0.0135(17) 0.0194(17)
C01 0.142(7) 0.049(4) 0.074(5) -0.019(3) -0.050(5) -0.010(4)
Cl1 0.1225(18) 0.0746(13) 0.192(3) -0.0392(15) -0.0858(18) -0.0033(12)
Cl2 0.210(3) 0.0718(13) 0.0785(13) -0.0384(11) -0.0321(15) -0.0231(14)
Cl3 0.1190(15) 0.0528(10) 0.0964(14) -0.0303(10) -0.0188(11) -0.0159(10)
C2 0.081(5) 0.077(5) 0.060(4) -0.031(4) 0.010(3) -0.033(4)
Cl4 0.134(2) 0.266(4) 0.0751(16) -0.044(2) -0.0201(15) 0.005(2)
Cl5 0.0772(14) 0.1214(18) 0.139(2) -0.0371(16) -0.0082(13) -0.0031(12)
Cl6 0.1229(18) 0.166(2) 0.1236(19) -0.1083(19) -0.0221(15) 0.0135(16)
C3 0.065(15) 0.31(5) 0.11(2) -0.13(3) 0.003(14) -0.05(2)
Cl7 0.129(7) 0.410(17) 0.121(6) -0.050(9) -0.013(5) -0.156(9)
Cl8 0.266(16) 0.306(17) 0.332(18) -0.218(16) -0.044(14) -0.062(13)
Cl9 0.302(17) 0.249(14) 0.193(11) -0.108(11) -0.010(11) -0.083(12)
Cl7' 0.123(4) 0.267(7) 0.248(7) -0.135(6) -0.102(4) 0.033(4)
Cl8' 0.464(13) 0.156(5) 0.113(4) -0.082(4) -0.121(6) 0.104(6)
Cl9' 0.099(2) 0.164(3) 0.0742(19) -0.069(2) -0.0351(17) 0.047(2)
Cl10 0.149(10) 0.261(14) 0.166(11) -0.124(10) -0.045(8) 0.001(9)
Cl11 0.117(5) 0.105(6) 0.100(5) -0.081(5) -0.026(4) 0.014(4)
Cl12 0.267(13) 0.070(4) 0.078(4) -0.025(3) -0.073(6) -0.019(5)
Cl00 0.073(4) 0.075(3) 0.076(3) -0.034(3) -0.006(3) 0.008(3)
Cl01 0.266(17) 0.142(9) 0.140(10) -0.042(7) -0.110(10) 0.025(10)
Cl02 0.175(8) 0.137(10) 0.096(7) 0.024(6) -0.081(6) -0.077(8)
O1W 0.0365(19) 0.045(2) 0.041(2) -0.0121(16) -0.0055(15) 0.0090(15)

_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
N7 C14A 1.349(5) . ?
N7 C14B 1.354(5) . ?
C14A C72 1.384(6) . ?
C14A C13A 1.462(6) . ?
C72 C73 1.385(6) . ?
C73 O7 1.355(5) . ?
C73 C74 1.388(6) . ?
C74 C14B 1.381(6) . ?
C14B C13B 1.473(6) . ?
C13A N6A 1.274(6) . ?
C13B N6B 1.273(6) . ?
N1 C1A 1.343(8) . ?
N1 C1B 1.359(8) . ?
C1A C12 1.398(8) . ?
C1A C2A 1.463(7) . ?
C12 C13 1.383(8) . ?
C13 C14 1.391(8) . ?
C13 O1 1.395(10) . ?
C14 C1B 1.390(8) . ?
C1B C2B 1.487(8) . ?
C2A N2A 1.270(6) . ?
C2B N2B 1.278(7) . ?
O1 C1 1.30(3) . ?
O1 C1M 1.38(4) . ?
N1' C1B' 1.349(9) . ?
N1' C1A' 1.350(9) . ?
C1A' C12' 1.392(9) . ?
C12' C13' 1.382(9) . ?
C13' O1' 1.321(14) . ?
C13' C14' 1.382(9) . ?
C14' C1B' 1.383(9) . ?
O1' C1' 1.35(2) . ?
N2A N3A 1.371(5) . ?
N2B N3B 1.367(6) . ?
N3B C3B 1.358(7) . ?
N3A C3A 1.348(6) . ?
N4A C8A 1.326(7) . ?
N4A C7A 1.341(7) . ?
N4B C7B 1.338(6) . ?
N4B C8B 1.352(6) . ?
N5A C12A 1.351(6) . ?
N5A N6A 1.369(6) . ?
N5B C12B 1.358(6) . ?
N5B N6B 1.368(5) . ?
C3B O2B 1.226(6) . ?
C3B C4B 1.499(8) . ?
C3A O2A 1.229(5) . ?
C3A C4A 1.499(7) . ?
C4B C25 1.386(8) . ?
C4B C5B 1.401(7) . ?
C4A C21 1.382(7) . ?
C4A C5A 1.399(7) . ?
C5B O3B 1.360(6) . ?
C5B C28 1.393(7) . ?
C5A O3A 1.363(6) . ?
C5A C24 1.394(7) . ?
C6B O3B 1.431(6) . ?
C6B C7B 1.498(7) . ?
C6A O3A 1.424(6) . ?
C6A C7A 1.497(8) . ?
C7A C43 1.367(8) . ?
C7B C44 1.386(7) . ?
C8A C41 1.381(9) . ?
C8A C9A 1.512(8) . ?
C8B C46 1.383(7) . ?
C8B C9B 1.494(7) . ?
C9A O4A 1.420(7) . ?
C9B O4B 1.441(5) . ?
C10A O4A 1.373(6) . ?
C10A C101 1.391(8) . ?
C10A C11A 1.402(8) . ?
C10B O4B 1.378(5) . ?
C10B C111 1.391(7) . ?
C10B C11B 1.395(6) . ?
C11A C104 1.383(8) . ?
C11A C12A 1.494(8) . ?
C11B C114 1.388(7) . ?
C11B C12B 1.498(7) . ?
C12A O5A 1.224(6) . ?
C12B O5B 1.217(5) . ?
C21 C22 1.383(7) . ?
C22 C23 1.373(8) . ?
C23 C24 1.370(8) . ?
C25 C26 1.376(9) . ?
C26 C27 1.370(8) . ?
C27 C28 1.378(8) . ?
C41 C42 1.370(10) . ?
C42 C43 1.390(10) . ?
C44 C45 1.374(8) . ?
C45 C46 1.374(8) . ?
C71 O7 1.431(6) . ?
C101 C102 1.403(9) . ?
C102 C103 1.361(10) . ?
C103 C104 1.380(9) . ?
C111 C112 1.376(7) . ?
C112 C113 1.379(8) . ?
C113 C114 1.374(7) . ?
C01 Cl3 1.736(6) . ?
C01 Cl2 1.750(7) . ?
C01 Cl1 1.777(9) . ?
C2 Cl4 1.708(8) . ?
C2 Cl6 1.722(7) . ?
C2 Cl5 1.724(7) . ?
C3 Cl8 1.62(3) . ?
C3 Cl7 1.72(3) . ?
C3 Cl9 1.86(4) . ?
Cl8 Cl9 1.93(2) 2_567 ?
Cl9 C3 1.26(3) 2_567 ?
Cl9 Cl8 1.93(2) 2_567 ?
Cl9 Cl9 2.03(3) 2_567 ?
C3' Cl7' 1.691(14) . ?
C3' Cl9' 1.693(18) . ?
C3' Cl8' 1.771(18) . ?
C4 Cl11 1.47(2) . ?
C4 Cl12 1.80(2) . ?
C4 Cl10 1.87(2) . ?
C4' Cl02 1.651(19) . ?
C4' Cl00 1.671(13) . ?
C4' Cl01 1.97(2) . ?
O2W O2W 0.921(16) 2_755 ?

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
C14A N7 C14B 116.8(4) . . ?
N7 C14A C72 122.6(4) . . ?
N7 C14A C13A 115.0(4) . . ?
C72 C14A C13A 122.3(4) . . ?
C14A C72 C73 119.7(4) . . ?
O7 C73 C72 116.7(4) . . ?
O7 C73 C74 124.9(4) . . ?
C72 C73 C74 118.4(4) . . ?
C14B C74 C73 118.6(4) . . ?
N7 C14B C74 123.8(4) . . ?
N7 C14B C13B 115.2(4) . . ?
C74 C14B C13B 121.0(4) . . ?
N6A C13A C14A 121.0(4) . . ?
N6B C13B C14B 120.3(4) . . ?
C1A N1 C1B 117.4(9) . . ?
N1 C1A C12 125.1(8) . . ?
N1 C1A C2A 114.1(7) . . ?
C12 C1A C2A 120.8(6) . . ?
C13 C12 C1A 116.9(6) . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 O1 123.7(7) . . ?
C14 C13 O1 117.4(6) . . ?
C1B C14 C13 121.1(6) . . ?
N1 C1B C14 120.5(7) . . ?
N1 C1B C2B 115.8(7) . . ?
C14 C1B C2B 123.7(6) . . ?
N2A C2A C1A 122.8(5) . . ?
N2B C2B C1B 134.1(5) . . ?
C1 O1 C1M 103(2) . . ?
C1 O1 C13 120.8(13) . . ?
C1M O1 C13 118.3(18) . . ?
C1B' N1' C1A' 115.9(11) . . ?
N1' C1A' C12' 121.8(8) . . ?
C13' C12' C1A' 120.7(8) . . ?
O1' C13' C12' 128.5(10) . . ?
O1' C13' C14' 113.1(9) . . ?
C12' C13' C14' 118.5(9) . . ?
C13' C14' C1B' 117.2(8) . . ?
N1' C1B' C14' 125.8(8) . . ?
C13' O1' C1' 114.8(13) . . ?
C2A N2A N3A 115.1(4) . . ?
C2B N2B N3B 119.6(4) . . ?
C3B N3B N2B 117.4(4) . . ?
C3A N3A N2A 120.0(4) . . ?
C8A N4A C7A 117.8(5) . . ?
C7B N4B C8B 117.9(4) . . ?
C12A N5A N6A 121.2(4) . . ?
C12B N5B N6B 119.4(4) . . ?
C13A N6A N5A 114.5(4) . . ?
C13B N6B N5B 116.5(4) . . ?
O2B C3B N3B 121.7(5) . . ?
O2B C3B C4B 121.0(5) . . ?
N3B C3B C4B 117.3(4) . . ?
O2A C3A N3A 122.5(4) . . ?
O2A C3A C4A 121.0(4) . . ?
N3A C3A C4A 116.3(4) . . ?
C25 C4B C5B 117.8(5) . . ?
C25 C4B C3B 116.3(5) . . ?
C5B C4B C3B 125.8(4) . . ?
C21 C4A C5A 118.7(4) . . ?
C21 C4A C3A 117.5(4) . . ?
C5A C4A C3A 123.7(4) . . ?
O3B C5B C28 122.1(4) . . ?
O3B C5B C4B 118.1(4) . . ?
C28 C5B C4B 119.8(4) . . ?
O3A C5A C24 123.5(5) . . ?
O3A C5A C4A 116.5(4) . . ?
C24 C5A C4A 120.0(5) . . ?
O3B C6B C7B 109.0(4) . . ?
O3A C6A C7A 108.1(4) . . ?
N4A C7A C43 123.0(5) . . ?
N4A C7A C6A 114.4(5) . . ?
C43 C7A C6A 122.6(5) . . ?
N4B C7B C44 122.6(4) . . ?
N4B C7B C6B 113.7(4) . . ?
C44 C7B C6B 123.7(4) . . ?
N4A C8A C41 123.0(5) . . ?
N4A C8A C9A 120.0(5) . . ?
C41 C8A C9A 117.0(6) . . ?
N4B C8B C46 122.2(5) . . ?
N4B C8B C9B 115.2(4) . . ?
C46 C8B C9B 122.6(4) . . ?
O4A C9A C8A 109.9(5) . . ?
O4B C9B C8B 110.9(4) . . ?
O4A C10A C101 122.2(6) . . ?
O4A C10A C11A 117.3(5) . . ?
C101 C10A C11A 120.5(5) . . ?
O4B C10B C111 121.6(4) . . ?
O4B C10B C11B 117.5(4) . . ?
C111 C10B C11B 120.8(4) . . ?
C104 C11A C10A 118.1(5) . . ?
C104 C11A C12A 116.3(5) . . ?
C10A C11A C12A 125.6(5) . . ?
C114 C11B C10B 117.9(4) . . ?
C114 C11B C12B 116.1(4) . . ?
C10B C11B C12B 126.0(4) . . ?
O5A C12A N5A 122.2(5) . . ?
O5A C12A C11A 121.6(5) . . ?
N5A C12A C11A 116.1(5) . . ?
O5B C12B N5B 122.0(4) . . ?
O5B C12B C11B 120.9(4) . . ?
N5B C12B C11B 117.1(4) . . ?
C22 C21 C4A 121.3(5) . . ?
C23 C22 C21 119.1(5) . . ?
C24 C23 C22 121.4(5) . . ?
C23 C24 C5A 119.5(5) . . ?
C26 C25 C4B 122.3(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 120.4(6) . . ?
C27 C28 C5B 120.4(5) . . ?
C42 C41 C8A 118.9(6) . . ?
C41 C42 C43 118.6(7) . . ?
C7A C43 C42 118.7(6) . . ?
C45 C44 C7B 119.0(5) . . ?
C44 C45 C46 119.2(5) . . ?
C45 C46 C8B 119.2(5) . . ?
C10A C101 C102 118.5(6) . . ?
C103 C102 C101 121.9(6) . . ?
C102 C103 C104 118.5(6) . . ?
C103 C104 C11A 122.5(6) . . ?
C112 C111 C10B 119.2(5) . . ?
C111 C112 C113 121.0(5) . . ?
C114 C113 C112 119.2(5) . . ?
C113 C114 C11B 121.8(5) . . ?
C5A O3A C6A 118.6(4) . . ?
C5B O3B C6B 118.3(4) . . ?
C10B O4B C9B 116.9(3) . . ?
C10A O4A C9A 118.7(4) . . ?
C73 O7 C71 116.8(4) . . ?
Cl3 C01 Cl2 111.2(4) . . ?
Cl3 C01 Cl1 110.8(4) . . ?
Cl2 C01 Cl1 109.1(4) . . ?
Cl4 C2 Cl6 112.6(5) . . ?
Cl4 C2 Cl5 108.8(4) . . ?
Cl6 C2 Cl5 112.3(4) . . ?
Cl8 C3 Cl7 115.8(18) . . ?
Cl8 C3 Cl9 96.9(15) . . ?
Cl7 C3 Cl9 110(2) . . ?
C3 Cl8 Cl9 40.3(10) . 2_567 ?
C3 Cl9 C3 101.4(18) 2_567 . ?
C3 Cl9 Cl8 56.3(16) 2_567 2_567 ?
C3 Cl9 Cl8 103.3(12) . 2_567 ?
C3 Cl9 Cl9 64.0(19) 2_567 2_567 ?
C3 Cl9 Cl9 37.4(9) . 2_567 ?
Cl8 Cl9 Cl9 82.3(11) 2_567 2_567 ?
Cl7' C3' Cl9' 115.9(10) . . ?
Cl7' C3' Cl8' 105.1(10) . . ?
Cl9' C3' Cl8' 114.5(10) . . ?
Cl11 C4 Cl12 107.4(11) . . ?
Cl11 C4 Cl10 117.4(12) . . ?
Cl12 C4 Cl10 101.9(12) . . ?
Cl02 C4' Cl00 118.5(11) . . ?
Cl02 C4' Cl01 113.4(9) . . ?
Cl00 C4' Cl01 99.6(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3B H3B O3B 0.86 2.08 2.667(5) 124.9 .
N3B H3B N1' 0.86 2.10 2.720(15) 128.8 .
N3B H3B N1 0.86 2.20 2.796(10) 126.1 .
N3A H3A O1W 0.86 2.11 2.931(5) 160.0 .
N5A H5A O4A 0.86 2.09 2.671(6) 124.4 .
N5A H5A N2B 0.86 2.50 2.945(6) 112.6 2_665
N5B H5B O4B 0.86 2.16 2.698(5) 120.2 .
N5B H5B N4B 0.86 2.40 3.204(5) 155.5 .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        20.70
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.066