# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Janet Scott'
'Luke T. Higham'
'Ulf Kreher'
'Roger J. Mulder'
'Christopher R. Strauss'

_publ_contact_author_name        'Dr Janet Scott'
_publ_contact_author_address     
;
Centre for Green Chemistry
Monash University
PO Box 23
Monash University
Victoria
3800
AUSTRALIA
;

_publ_contact_author_email       JANET.SCOTT@SCI.MONASH.EDU.AU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Solvent-mediated self-association of a
Horning-crown macrocycle.
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 242571'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo
[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),
28-decaene-31,32-diol
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H40 O6'
_chemical_formula_sum            'C44 H40 O6'
_chemical_formula_weight         664.76

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'

_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                   9.2575(2)
_cell_length_b                   12.7846(3)
_cell_length_c                   14.9507(5)
_cell_angle_alpha                97.7610(10)
_cell_angle_beta                 95.2640(10)
_cell_angle_gamma                103.2500(10)
_cell_volume                     1692.72(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)

_exptl_crystal_description       blocks
_exptl_crystal_colour            clear
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            7937
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.87
_reflns_number_total             7937
_reflns_number_gt                5091
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius collect'
_computing_cell_refinement       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab

_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^)+(0.0424P)^2^+0.2874P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7937
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_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
O3 O 0.51866(11) 0.16315(8) 0.44804(7) 0.0193(2) Uani 1 1 d . . .
O5 O -0.21898(12) 0.22489(8) 0.18391(7) 0.0222(3) Uani 1 1 d . . .
O4 O 0.04796(13) 0.20709(8) 0.25707(8) 0.0233(3) Uani 1 1 d . . .
O1 O 0.47969(12) 0.34397(8) 0.28856(7) 0.0240(3) Uani 1 1 d . . .
O6 O -0.00958(11) 0.34379(9) 0.08596(7) 0.0210(3) Uani 1 1 d . . .
O2 O 0.72863(12) 0.34507(8) 0.41167(8) 0.0231(3) Uani 1 1 d . . .
C12 C 0.05925(17) 0.10118(12) 0.24846(10) 0.0179(3) Uani 1 1 d . . .
C13 C -0.01250(17) 0.02260(13) 0.17323(10) 0.0198(4) Uani 1 1 d . . .
C8 C 0.42097(17) 0.12753(11) 0.50815(10) 0.0167(3) Uani 1 1 d . . .
C17 C -0.24023(18) 0.31924(12) 0.14634(11) 0.0226(4) Uani 1 1 d . . .
H17A H -0.1980 0.3854 0.1922 0.027 Uiso 1 1 calc R . .
H17B H -0.3487 0.3132 0.1319 0.027 Uiso 1 1 calc R . .
C9 C 0.27156(17) 0.12910(12) 0.48493(10) 0.0179(3) Uani 1 1 d . . .
C30 C 0.46576(17) 0.09380(12) 0.58864(10) 0.0190(3) Uani 1 1 d . . .
H30 H 0.5671 0.0919 0.6031 0.023 Uiso 1 1 calc R . .
C1 C 0.46065(17) 0.44473(12) 0.27613(11) 0.0191(3) Uani 1 1 d . . .
C6 C 0.76582(18) 0.24237(12) 0.41686(11) 0.0213(4) Uani 1 1 d . . .
H6A H 0.8738 0.2545 0.4380 0.026 Uiso 1 1 calc R . .
H6B H 0.7434 0.1963 0.3561 0.026 Uiso 1 1 calc R . .
C19 C 0.08073(17) 0.35777(12) 0.01781(10) 0.0189(3) Uani 1 1 d . . .
C36 C 0.00545(18) -0.08303(13) 0.17158(11) 0.0232(4) Uani 1 1 d . . .
H36 H -0.0417 -0.1377 0.1213 0.028 Uiso 1 1 calc R . .
C33 C 0.17131(18) 0.09757(12) 0.54598(11) 0.0229(4) Uani 1 1 d . . .
H33 H 0.0694 0.0982 0.5316 0.027 Uiso 1 1 calc R . .
C15 C -0.27193(18) 0.03842(13) 0.11324(10) 0.0206(4) Uani 1 1 d . . .
C2 C 0.53127(17) 0.53938(13) 0.33746(10) 0.0201(4) Uani 1 1 d . . .
C11 C 0.14681(17) 0.07600(12) 0.32013(10) 0.0185(3) Uani 1 1 d . . .
C20 C 0.23140(18) 0.35809(12) 0.04061(11) 0.0214(4) Uani 1 1 d . . .
C21 C 0.29266(17) 0.34269(13) 0.13379(11) 0.0226(4) Uani 1 1 d . . .
H21A H 0.3671 0.2986 0.1266 0.027 Uiso 1 1 calc R . .
H21B H 0.2099 0.3009 0.1618 0.027 Uiso 1 1 calc R . .
C7 C 0.67444(16) 0.18734(13) 0.48245(11) 0.0197(3) Uani 1 1 d . . .
H7A H 0.7035 0.1192 0.4911 0.024 Uiso 1 1 calc R . .
H7B H 0.6933 0.2354 0.5422 0.024 Uiso 1 1 calc R . .
C16 C -0.32326(17) 0.12562(12) 0.15263(10) 0.0192(3) Uani 1 1 d . . .
C10 C 0.21896(17) 0.16624(12) 0.39899(11) 0.0210(4) Uani 1 1 d . . .
H10A H 0.3057 0.2147 0.3793 0.025 Uiso 1 1 calc R . .
H10B H 0.1461 0.2100 0.4132 0.025 Uiso 1 1 calc R . .
C32 C 0.21492(18) 0.06527(13) 0.62695(11) 0.0244(4) Uani 1 1 d . . .
H32 H 0.1442 0.0450 0.6676 0.029 Uiso 1 1 calc R . .
C22 C 0.36585(17) 0.44779(12) 0.19818(11) 0.0198(4) Uani 1 1 d . . .
C5 C 0.83661(17) 0.43219(12) 0.39482(10) 0.0184(3) Uani 1 1 d . . .
C40 C -0.47161(18) 0.11453(14) 0.16797(11) 0.0236(4) Uani 1 1 d . . .
H40 H -0.5036 0.1753 0.1956 0.028 Uiso 1 1 calc R . .
C29 C 0.97748(17) 0.42544(13) 0.37398(10) 0.0222(4) Uani 1 1 d . . .
H29 H 1.0053 0.3581 0.3703 0.027 Uiso 1 1 calc R . .
C31 C 0.36258(18) 0.06289(12) 0.64792(11) 0.0226(4) Uani 1 1 d . . .
H31 H 0.3935 0.0401 0.7029 0.027 Uiso 1 1 calc R . .
C25 C 0.50516(19) 0.63782(13) 0.31910(11) 0.0253(4) Uani 1 1 d . . .
H25 H 0.5533 0.7031 0.3594 0.030 Uiso 1 1 calc R . .
C27 C 1.03623(19) 0.61586(14) 0.36269(11) 0.0277(4) Uani 1 1 d . . .
H27 H 1.1048 0.6792 0.3519 0.033 Uiso 1 1 calc R . .
C34 C 0.16046(17) -0.03004(13) 0.31565(11) 0.0211(4) Uani 1 1 d . . .
H34 H 0.2187 -0.0488 0.3639 0.025 Uiso 1 1 calc R . .
C37 C -0.37513(19) -0.06213(14) 0.08976(11) 0.0272(4) Uani 1 1 d . . .
H37 H -0.3432 -0.1235 0.0634 0.033 Uiso 1 1 calc R . .
C4 C 0.79235(17) 0.53024(12) 0.39943(10) 0.0197(4) Uani 1 1 d . . .
C41 C 0.02850(19) 0.37173(12) -0.06894(11) 0.0235(4) Uani 1 1 d . . .
H41 H -0.0740 0.3703 -0.0840 0.028 Uiso 1 1 calc R . .
C3 C 0.63747(18) 0.53790(13) 0.42058(11) 0.0228(4) Uani 1 1 d . . .
H3A H 0.5937 0.4751 0.4500 0.027 Uiso 1 1 calc R . .
H3B H 0.6470 0.6050 0.4646 0.027 Uiso 1 1 calc R . .
C26 C 0.89451(18) 0.62106(13) 0.38260(11) 0.0247(4) Uani 1 1 d . . .
H26 H 0.8667 0.6883 0.3848 0.030 Uiso 1 1 calc R . .
C18 C -0.16641(17) 0.33025(13) 0.06177(11) 0.0211(4) Uani 1 1 d . . .
H18A H -0.2072 0.2643 0.0155 0.025 Uiso 1 1 calc R . .
H18B H -0.1851 0.3940 0.0360 0.025 Uiso 1 1 calc R . .
C14 C -0.10973(18) 0.04957(14) 0.09657(11) 0.0228(4) Uani 1 1 d . . .
H14A H -0.1072 0.0008 0.0397 0.027 Uiso 1 1 calc R . .
H14B H -0.0668 0.1252 0.0876 0.027 Uiso 1 1 calc R . .
C23 C 0.34192(18) 0.54776(13) 0.18332(11) 0.0237(4) Uani 1 1 d . . .
H23 H 0.2775 0.5513 0.1312 0.028 Uiso 1 1 calc R . .
C44 C 0.32508(19) 0.37456(13) -0.02625(12) 0.0289(4) Uani 1 1 d . . .
H44 H 0.4276 0.3756 -0.0122 0.035 Uiso 1 1 calc R . .
C35 C 0.09095(18) -0.10957(13) 0.24218(11) 0.0248(4) Uani 1 1 d . . .
H35 H 0.1019 -0.1819 0.2402 0.030 Uiso 1 1 calc R . .
C28 C 1.07731(18) 0.51830(14) 0.35852(11) 0.0259(4) Uani 1 1 d . . .
H28 H 1.1745 0.5147 0.3450 0.031 Uiso 1 1 calc R . .
C24 C 0.41061(19) 0.64253(13) 0.24338(12) 0.0277(4) Uani 1 1 d . . .
H24 H 0.3928 0.7103 0.2325 0.033 Uiso 1 1 calc R . .
C42 C 0.1263(2) 0.38770(13) -0.13335(11) 0.0282(4) Uani 1 1 d . . .
H42 H 0.0904 0.3975 -0.1925 0.034 Uiso 1 1 calc R . .
C43 C 0.2749(2) 0.38955(14) -0.11280(12) 0.0312(4) Uani 1 1 d . . .
H43 H 0.3418 0.4009 -0.1570 0.037 Uiso 1 1 calc R . .
C38 C -0.5232(2) -0.07429(15) 0.10408(12) 0.0311(4) Uani 1 1 d . . .
H38 H -0.5917 -0.1436 0.0874 0.037 Uiso 1 1 calc R . .
C39 C -0.57195(19) 0.01420(14) 0.14265(11) 0.0283(4) Uani 1 1 d . . .
H39 H -0.6740 0.0059 0.1516 0.034 Uiso 1 1 calc R . .
H1O H 0.5534 0.3560 0.3423 0.062(7) Uiso 1 1 d R . .
H4O H -0.037(2) 0.2113(17) 0.2180(15) 0.060(7) Uiso 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
O3 0.0149(6) 0.0238(6) 0.0188(6) 0.0064(4) 0.0012(4) 0.0025(5)
O5 0.0200(6) 0.0210(6) 0.0260(6) 0.0072(5) 0.0005(5) 0.0046(5)
O4 0.0247(7) 0.0191(6) 0.0267(7) 0.0068(5) -0.0030(5) 0.0069(5)
O1 0.0255(6) 0.0190(6) 0.0274(7) 0.0064(5) -0.0018(5) 0.0058(5)
O6 0.0155(6) 0.0294(6) 0.0181(6) 0.0067(5) 0.0009(4) 0.0041(5)
O2 0.0175(6) 0.0194(6) 0.0346(7) 0.0110(5) 0.0067(5) 0.0042(5)
C12 0.0160(8) 0.0180(8) 0.0223(9) 0.0073(6) 0.0069(6) 0.0053(7)
C13 0.0183(8) 0.0243(8) 0.0189(8) 0.0062(6) 0.0050(6) 0.0070(7)
C8 0.0179(8) 0.0135(7) 0.0175(8) 0.0015(6) 0.0027(6) 0.0021(6)
C17 0.0222(9) 0.0198(8) 0.0283(9) 0.0088(7) 0.0040(7) 0.0068(7)
C9 0.0183(8) 0.0135(7) 0.0204(8) 0.0014(6) -0.0001(6) 0.0024(6)
C30 0.0176(8) 0.0172(8) 0.0216(9) 0.0017(6) -0.0002(6) 0.0050(7)
C1 0.0183(8) 0.0185(8) 0.0233(9) 0.0070(6) 0.0068(7) 0.0063(7)
C6 0.0192(8) 0.0195(8) 0.0265(9) 0.0060(7) 0.0029(7) 0.0059(7)
C19 0.0203(8) 0.0162(8) 0.0194(8) 0.0031(6) 0.0038(6) 0.0021(7)
C36 0.0242(9) 0.0236(9) 0.0222(9) 0.0013(7) 0.0039(7) 0.0081(7)
C33 0.0160(8) 0.0209(8) 0.0313(10) 0.0030(7) 0.0022(7) 0.0047(7)
C15 0.0222(9) 0.0262(9) 0.0141(8) 0.0057(6) -0.0006(6) 0.0072(7)
C2 0.0203(8) 0.0245(8) 0.0181(8) 0.0054(6) 0.0060(6) 0.0081(7)
C11 0.0155(8) 0.0208(8) 0.0207(8) 0.0064(6) 0.0055(6) 0.0042(7)
C20 0.0206(9) 0.0184(8) 0.0242(9) 0.0033(6) 0.0018(7) 0.0028(7)
C21 0.0167(8) 0.0227(8) 0.0283(9) 0.0073(7) -0.0002(7) 0.0042(7)
C7 0.0143(8) 0.0210(8) 0.0226(9) 0.0045(6) -0.0003(6) 0.0025(7)
C16 0.0185(8) 0.0208(8) 0.0167(8) 0.0055(6) -0.0013(6) 0.0015(7)
C10 0.0168(8) 0.0196(8) 0.0255(9) 0.0049(7) -0.0019(7) 0.0033(7)
C32 0.0245(9) 0.0256(9) 0.0246(9) 0.0068(7) 0.0093(7) 0.0046(7)
C22 0.0162(8) 0.0231(8) 0.0222(9) 0.0063(7) 0.0058(7) 0.0062(7)
C5 0.0180(8) 0.0195(8) 0.0151(8) 0.0043(6) 0.0004(6) -0.0007(7)
C40 0.0212(9) 0.0291(9) 0.0222(9) 0.0087(7) 0.0021(7) 0.0072(7)
C29 0.0190(9) 0.0251(9) 0.0213(9) 0.0041(7) 0.0009(7) 0.0036(7)
C31 0.0302(10) 0.0203(8) 0.0175(8) 0.0050(6) 0.0022(7) 0.0055(7)
C25 0.0287(10) 0.0203(8) 0.0270(9) -0.0006(7) 0.0040(7) 0.0085(7)
C27 0.0253(10) 0.0284(9) 0.0230(9) 0.0095(7) -0.0043(7) -0.0067(8)
C34 0.0175(8) 0.0262(9) 0.0218(9) 0.0081(7) 0.0019(7) 0.0075(7)
C37 0.0316(10) 0.0255(9) 0.0220(9) 0.0003(7) -0.0035(7) 0.0064(8)
C4 0.0211(9) 0.0233(8) 0.0131(8) 0.0023(6) -0.0001(6) 0.0037(7)
C41 0.0257(9) 0.0226(8) 0.0212(9) 0.0036(7) -0.0007(7) 0.0055(7)
C3 0.0260(9) 0.0241(8) 0.0197(9) 0.0026(7) 0.0040(7) 0.0093(7)
C26 0.0300(10) 0.0206(8) 0.0206(9) 0.0039(7) -0.0039(7) 0.0029(8)
C18 0.0161(8) 0.0238(8) 0.0227(9) 0.0042(7) -0.0015(6) 0.0049(7)
C14 0.0251(9) 0.0272(9) 0.0173(8) 0.0030(7) 0.0031(7) 0.0091(7)
C23 0.0207(9) 0.0267(9) 0.0260(9) 0.0082(7) 0.0025(7) 0.0083(7)
C44 0.0217(9) 0.0292(10) 0.0348(11) 0.0028(8) 0.0063(8) 0.0044(8)
C35 0.0266(9) 0.0207(8) 0.0296(10) 0.0057(7) 0.0045(7) 0.0096(7)
C28 0.0181(9) 0.0361(10) 0.0212(9) 0.0085(7) 0.0016(7) 0.0001(8)
C24 0.0331(10) 0.0231(9) 0.0326(10) 0.0079(7) 0.0064(8) 0.0154(8)
C42 0.0386(11) 0.0256(9) 0.0187(9) 0.0034(7) 0.0024(8) 0.0051(8)
C43 0.0350(11) 0.0328(10) 0.0262(10) 0.0054(8) 0.0133(8) 0.0049(8)
C38 0.0277(10) 0.0300(10) 0.0293(10) 0.0064(8) -0.0057(8) -0.0031(8)
C39 0.0187(9) 0.0364(10) 0.0288(10) 0.0122(8) 0.0005(7) 0.0015(8)

_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
O3 C8 1.3797(17) . ?
O3 C7 1.4341(17) . ?
O5 C16 1.3987(18) . ?
O5 C17 1.4424(18) . ?
O4 C12 1.3716(18) . ?
O1 C1 1.3739(18) . ?
O6 C19 1.3807(18) . ?
O6 C18 1.4283(18) . ?
O2 C5 1.3838(17) . ?
O2 C6 1.4417(19) . ?
C12 C11 1.401(2) . ?
C12 C13 1.403(2) . ?
C13 C36 1.395(2) . ?
C13 C14 1.517(2) . ?
C8 C30 1.392(2) . ?
C8 C9 1.400(2) . ?
C17 C18 1.499(2) . ?
C9 C33 1.393(2) . ?
C9 C10 1.506(2) . ?
C30 C31 1.390(2) . ?
C1 C2 1.400(2) . ?
C1 C22 1.404(2) . ?
C6 C7 1.496(2) . ?
C19 C41 1.391(2) . ?
C19 C20 1.404(2) . ?
C36 C35 1.386(2) . ?
C33 C32 1.386(2) . ?
C15 C16 1.390(2) . ?
C15 C37 1.394(2) . ?
C15 C14 1.522(2) . ?
C2 C25 1.392(2) . ?
C2 C3 1.517(2) . ?
C11 C34 1.383(2) . ?
C11 C10 1.517(2) . ?
C20 C44 1.388(2) . ?
C20 C21 1.511(2) . ?
C21 C22 1.518(2) . ?
C16 C40 1.391(2) . ?
C32 C31 1.382(2) . ?
C22 C23 1.389(2) . ?
C5 C29 1.387(2) . ?
C5 C4 1.400(2) . ?
C40 C39 1.382(2) . ?
C29 C28 1.388(2) . ?
C25 C24 1.383(2) . ?
C27 C28 1.380(3) . ?
C27 C26 1.386(2) . ?
C34 C35 1.387(2) . ?
C37 C38 1.383(2) . ?
C4 C26 1.387(2) . ?
C4 C3 1.518(2) . ?
C41 C42 1.384(2) . ?
C23 C24 1.388(2) . ?
C44 C43 1.387(2) . ?
C42 C43 1.375(2) . ?
C38 C39 1.386(3) . ?

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
C8 O3 C7 115.44(11) . . ?
C16 O5 C17 117.99(12) . . ?
C19 O6 C18 117.37(12) . . ?
C5 O2 C6 119.44(12) . . ?
O4 C12 C11 115.64(13) . . ?
O4 C12 C13 122.50(14) . . ?
C11 C12 C13 121.86(14) . . ?
C36 C13 C12 117.85(15) . . ?
C36 C13 C14 120.40(14) . . ?
C12 C13 C14 121.74(14) . . ?
O3 C8 C30 123.11(14) . . ?
O3 C8 C9 116.14(13) . . ?
C30 C8 C9 120.74(14) . . ?
O5 C17 C18 111.48(13) . . ?
C33 C9 C8 117.48(14) . . ?
C33 C9 C10 120.13(14) . . ?
C8 C9 C10 122.36(13) . . ?
C31 C30 C8 120.17(15) . . ?
O1 C1 C2 122.23(14) . . ?
O1 C1 C22 116.23(13) . . ?
C2 C1 C22 121.54(14) . . ?
O2 C6 C7 107.98(13) . . ?
O6 C19 C41 122.96(14) . . ?
O6 C19 C20 116.28(13) . . ?
C41 C19 C20 120.76(14) . . ?
C35 C36 C13 121.08(15) . . ?
C32 C33 C9 122.33(15) . . ?
C16 C15 C37 117.36(15) . . ?
C16 C15 C14 122.45(14) . . ?
C37 C15 C14 120.19(15) . . ?
C25 C2 C1 118.09(15) . . ?
C25 C2 C3 119.71(14) . . ?
C1 C2 C3 122.18(14) . . ?
C34 C11 C12 118.14(14) . . ?
C34 C11 C10 123.80(14) . . ?
C12 C11 C10 118.05(14) . . ?
C44 C20 C19 117.27(15) . . ?
C44 C20 C21 120.22(15) . . ?
C19 C20 C21 122.51(14) . . ?
C20 C21 C22 114.55(13) . . ?
O3 C7 C6 109.68(13) . . ?
C15 C16 C40 122.04(14) . . ?
C15 C16 O5 118.24(14) . . ?
C40 C16 O5 119.53(14) . . ?
C9 C10 C11 115.40(13) . . ?
C31 C32 C33 119.22(15) . . ?
C23 C22 C1 118.26(14) . . ?
C23 C22 C21 122.42(15) . . ?
C1 C22 C21 119.31(14) . . ?
O2 C5 C29 124.07(15) . . ?
O2 C5 C4 114.48(14) . . ?
C29 C5 C4 121.44(14) . . ?
C39 C40 C16 119.30(16) . . ?
C5 C29 C28 119.20(16) . . ?
C32 C31 C30 120.05(15) . . ?
C24 C25 C2 121.34(15) . . ?
C28 C27 C26 119.73(15) . . ?
C11 C34 C35 121.37(15) . . ?
C38 C37 C15 121.27(17) . . ?
C26 C4 C5 117.74(15) . . ?
C26 C4 C3 120.48(15) . . ?
C5 C4 C3 121.78(14) . . ?
C42 C41 C19 119.80(16) . . ?
C2 C3 C4 113.74(13) . . ?
C27 C26 C4 121.48(16) . . ?
O6 C18 C17 107.77(13) . . ?
C13 C14 C15 113.88(13) . . ?
C24 C23 C22 121.10(16) . . ?
C43 C44 C20 122.60(17) . . ?
C36 C35 C34 119.70(15) . . ?
C27 C28 C29 120.41(16) . . ?
C25 C24 C23 119.66(16) . . ?
C43 C42 C41 120.82(16) . . ?
C42 C43 C44 118.74(16) . . ?
C37 C38 C39 120.27(15) . . ?
C40 C39 C38 119.75(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C12 C13 C36 -179.51(14) . . . . ?
C11 C12 C13 C36 0.2(2) . . . . ?
O4 C12 C13 C14 -0.9(2) . . . . ?
C11 C12 C13 C14 178.79(14) . . . . ?
C7 O3 C8 C30 -13.8(2) . . . . ?
C7 O3 C8 C9 164.87(13) . . . . ?
C16 O5 C17 C18 -88.24(16) . . . . ?
O3 C8 C9 C33 -177.60(13) . . . . ?
C30 C8 C9 C33 1.1(2) . . . . ?
O3 C8 C9 C10 0.6(2) . . . . ?
C30 C8 C9 C10 179.29(13) . . . . ?
O3 C8 C30 C31 177.47(13) . . . . ?
C9 C8 C30 C31 -1.1(2) . . . . ?
C5 O2 C6 C7 148.74(13) . . . . ?
C18 O6 C19 C41 7.7(2) . . . . ?
C18 O6 C19 C20 -172.77(13) . . . . ?
C12 C13 C36 C35 0.2(2) . . . . ?
C14 C13 C36 C35 -178.41(14) . . . . ?
C8 C9 C33 C32 -0.2(2) . . . . ?
C10 C9 C33 C32 -178.42(14) . . . . ?
O1 C1 C2 C25 179.99(14) . . . . ?
C22 C1 C2 C25 -0.1(2) . . . . ?
O1 C1 C2 C3 1.8(2) . . . . ?
C22 C1 C2 C3 -178.23(14) . . . . ?
O4 C12 C11 C34 179.13(13) . . . . ?
C13 C12 C11 C34 -0.6(2) . . . . ?
O4 C12 C11 C10 0.2(2) . . . . ?
C13 C12 C11 C10 -179.49(14) . . . . ?
O6 C19 C20 C44 -178.55(13) . . . . ?
C41 C19 C20 C44 1.0(2) . . . . ?
O6 C19 C20 C21 0.8(2) . . . . ?
C41 C19 C20 C21 -179.70(14) . . . . ?
C44 C20 C21 C22 83.46(19) . . . . ?
C19 C20 C21 C22 -95.82(17) . . . . ?
C8 O3 C7 C6 -170.46(12) . . . . ?
O2 C6 C7 O3 63.83(15) . . . . ?
C37 C15 C16 C40 -0.4(2) . . . . ?
C14 C15 C16 C40 -179.71(14) . . . . ?
C37 C15 C16 O5 174.54(13) . . . . ?
C14 C15 C16 O5 -4.8(2) . . . . ?
C17 O5 C16 C15 121.66(15) . . . . ?
C17 O5 C16 C40 -63.28(18) . . . . ?
C33 C9 C10 C11 -83.39(18) . . . . ?
C8 C9 C10 C11 98.43(17) . . . . ?
C34 C11 C10 C9 -16.4(2) . . . . ?
C12 C11 C10 C9 162.44(14) . . . . ?
C9 C33 C32 C31 -0.7(2) . . . . ?
O1 C1 C22 C23 179.30(13) . . . . ?
C2 C1 C22 C23 -0.6(2) . . . . ?
O1 C1 C22 C21 -0.3(2) . . . . ?
C2 C1 C22 C21 179.76(14) . . . . ?
C20 C21 C22 C23 17.5(2) . . . . ?
C20 C21 C22 C1 -162.98(14) . . . . ?
C6 O2 C5 C29 6.2(2) . . . . ?
C6 O2 C5 C4 -174.48(13) . . . . ?
C15 C16 C40 C39 -0.6(2) . . . . ?
O5 C16 C40 C39 -175.48(14) . . . . ?
O2 C5 C29 C28 -179.85(14) . . . . ?
C4 C5 C29 C28 0.8(2) . . . . ?
C33 C32 C31 C30 0.7(2) . . . . ?
C8 C30 C31 C32 0.2(2) . . . . ?
C1 C2 C25 C24 1.0(2) . . . . ?
C3 C2 C25 C24 179.16(15) . . . . ?
C12 C11 C34 C35 0.6(2) . . . . ?
C10 C11 C34 C35 179.44(14) . . . . ?
C16 C15 C37 C38 0.8(2) . . . . ?
C14 C15 C37 C38 -179.89(15) . . . . ?
O2 C5 C4 C26 -179.52(13) . . . . ?
C29 C5 C4 C26 -0.2(2) . . . . ?
O2 C5 C4 C3 -0.4(2) . . . . ?
C29 C5 C4 C3 178.92(14) . . . . ?
O6 C19 C41 C42 178.59(14) . . . . ?
C20 C19 C41 C42 -0.9(2) . . . . ?
C25 C2 C3 C4 -100.33(18) . . . . ?
C1 C2 C3 C4 77.81(19) . . . . ?
C26 C4 C3 C2 77.03(18) . . . . ?
C5 C4 C3 C2 -102.02(17) . . . . ?
C28 C27 C26 C4 0.6(2) . . . . ?
C5 C4 C26 C27 -0.6(2) . . . . ?
C3 C4 C26 C27 -179.66(14) . . . . ?
C19 O6 C18 C17 -178.70(12) . . . . ?
O5 C17 C18 O6 -61.61(16) . . . . ?
C36 C13 C14 C15 91.70(18) . . . . ?
C12 C13 C14 C15 -86.91(18) . . . . ?
C16 C15 C14 C13 93.19(18) . . . . ?
C37 C15 C14 C13 -86.11(18) . . . . ?
C1 C22 C23 C24 0.5(2) . . . . ?
C21 C22 C23 C24 -179.92(15) . . . . ?
C19 C20 C44 C43 -0.4(2) . . . . ?
C21 C20 C44 C43 -179.75(15) . . . . ?
C13 C36 C35 C34 -0.2(2) . . . . ?
C11 C34 C35 C36 -0.2(2) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C5 C29 C28 C27 -0.8(2) . . . . ?
C2 C25 C24 C23 -1.1(3) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C19 C41 C42 C43 0.3(2) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C20 C44 C43 C42 -0.2(3) . . . . ?
C15 C37 C38 C39 -0.2(3) . . . . ?
C16 C40 C39 C38 1.3(2) . . . . ?
C37 C38 C39 C40 -0.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
#===END

data_1_dichloromethane_solvate
_database_code_depnum_ccdc_archive 'CCDC 242572'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo
[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),
28-decaene-31,32-diol dichloromethane solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C44 H40 O6).(C1 H2 Cl2)'
_chemical_formula_sum            'C45 H42 Cl2 O6'
_chemical_formula_weight         749.69

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'

_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                   10.7695(2)
_cell_length_b                   12.4730(2)
_cell_length_c                   14.8399(4)
_cell_angle_alpha                82.2290(10)
_cell_angle_beta                 71.5970(10)
_cell_angle_gamma                81.0800(10)
_cell_volume                     1860.66(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)

_exptl_crystal_description       plates
_exptl_crystal_colour            colouless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            8882
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         28.29
_reflns_number_total             8882
_reflns_number_gt                5024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius collect'
_computing_cell_refinement       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab

_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^)+(0.0592P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8882
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
O4 O 0.17833(12) 0.90417(9) 0.36731(9) 0.0233(3) Uani 1 1 d . . .
O5 O 0.08753(11) 0.87549(10) 0.06904(8) 0.0255(3) Uani 1 1 d . . .
O3 O 0.38418(11) 0.97426(9) 0.42154(9) 0.0252(3) Uani 1 1 d . . .
O2 O 0.41738(12) 0.74008(9) 0.41108(9) 0.0277(3) Uani 1 1 d . . .
O6 O 0.35568(11) 0.84330(9) -0.05588(9) 0.0255(3) Uani 1 1 d . . .
O1 O 0.31905(12) 0.72533(10) 0.11981(10) 0.0304(3) Uani 1 1 d . . .
C14 C 0.03224(17) 0.84763(13) 0.26742(12) 0.0208(4) Uani 1 1 d . . .
H14A H 0.1231 0.8398 0.2231 0.025 Uiso 1 1 calc R . .
H14B H 0.0297 0.7927 0.3226 0.025 Uiso 1 1 calc R . .
C12 C 0.08238(16) 0.98525(13) 0.35489(12) 0.0184(4) Uani 1 1 d . . .
C36 C -0.09646(17) 1.03772(14) 0.28925(13) 0.0241(4) Uani 1 1 d . . .
H36 H -0.1505 1.0224 0.2540 0.029 Uiso 1 1 calc R . .
C13 C 0.00359(16) 0.95983(13) 0.30284(12) 0.0188(4) Uani 1 1 d . . .
C11 C 0.05965(16) 1.08467(13) 0.39427(12) 0.0201(4) Uani 1 1 d . . .
C2 C 0.41609(17) 0.61641(13) 0.22647(13) 0.0216(4) Uani 1 1 d . . .
C20 C 0.57795(17) 0.77630(14) -0.07684(12) 0.0226(4) Uani 1 1 d . . .
C1 C 0.42458(17) 0.65432(13) 0.13148(13) 0.0221(4) Uani 1 1 d . . .
C37 C -0.17811(17) 0.78129(13) 0.26910(13) 0.0244(4) Uani 1 1 d . . .
H37 H -0.2007 0.7721 0.3367 0.029 Uiso 1 1 calc R . .
C22 C 0.53176(17) 0.62028(13) 0.05491(13) 0.0222(4) Uani 1 1 d . . .
C15 C -0.06020(17) 0.82174(13) 0.21720(12) 0.0201(4) Uani 1 1 d . . .
C9 C 0.27309(17) 1.14812(14) 0.39477(12) 0.0217(4) Uani 1 1 d . . .
C16 C -0.02983(16) 0.83378(13) 0.11799(13) 0.0214(4) Uani 1 1 d . . .
C41 C 0.52178(19) 0.97012(15) -0.11361(12) 0.0274(4) Uani 1 1 d . . .
H41 H 0.4571 1.0303 -0.1175 0.033 Uiso 1 1 calc R . .
C33 C 0.27621(19) 1.25489(14) 0.35399(14) 0.0296(5) Uani 1 1 d . . .
H33 H 0.1959 1.3020 0.3628 0.036 Uiso 1 1 calc R . .
C25 C 0.51867(17) 0.54304(13) 0.24357(14) 0.0244(4) Uani 1 1 d . . .
H25 H 0.5151 0.5164 0.3073 0.029 Uiso 1 1 calc R . .
C40 C -0.11413(17) 0.80619(14) 0.07303(14) 0.0247(4) Uani 1 1 d . . .
H40 H -0.0919 0.8144 0.0054 0.030 Uiso 1 1 calc R . .
C19 C 0.48530(17) 0.86625(14) -0.08227(12) 0.0220(4) Uani 1 1 d . . .
C34 C -0.04201(18) 1.16038(14) 0.37836(14) 0.0277(4) Uani 1 1 d . . .
H34 H -0.0585 1.2289 0.4039 0.033 Uiso 1 1 calc R . .
C21 C 0.54002(18) 0.66142(13) -0.04716(12) 0.0241(4) Uani 1 1 d . . .
H21A H 0.4534 0.6593 -0.0565 0.029 Uiso 1 1 calc R . .
H21B H 0.6055 0.6111 -0.0898 0.029 Uiso 1 1 calc R . .
C3 C 0.29406(18) 0.65671(14) 0.30355(13) 0.0243(4) Uani 1 1 d . . .
H3A H 0.2887 0.7370 0.3009 0.029 Uiso 1 1 calc R . .
H3B H 0.2158 0.6400 0.2892 0.029 Uiso 1 1 calc R . .
C10 C 0.14206(17) 1.10916(14) 0.45345(12) 0.0225(4) Uani 1 1 d . . .
H10A H 0.1592 1.0424 0.4943 0.027 Uiso 1 1 calc R . .
H10B H 0.0907 1.1657 0.4960 0.027 Uiso 1 1 calc R . .
C5 C 0.35289(18) 0.65142(14) 0.45685(13) 0.0243(4) Uani 1 1 d . . .
C8 C 0.39204(18) 1.08050(14) 0.37976(12) 0.0226(4) Uani 1 1 d . . .
C30 C 0.51132(18) 1.11907(15) 0.32697(13) 0.0281(4) Uani 1 1 d . . .
H30 H 0.5921 1.0725 0.3179 0.034 Uiso 1 1 calc R . .
C18 C 0.25648(17) 0.93021(14) -0.06720(13) 0.0260(4) Uani 1 1 d . . .
H18A H 0.2751 0.9589 -0.1351 0.031 Uiso 1 1 calc R . .
H18B H 0.2546 0.9904 -0.0294 0.031 Uiso 1 1 calc R . .
C4 C 0.28747(18) 0.60958(14) 0.40369(13) 0.0242(4) Uani 1 1 d . . .
C23 C 0.63218(18) 0.54624(14) 0.07600(14) 0.0267(4) Uani 1 1 d . . .
H23 H 0.7062 0.5215 0.0254 0.032 Uiso 1 1 calc R . .
C29 C 0.35115(19) 0.60541(15) 0.54723(14) 0.0301(5) Uani 1 1 d . . .
H29 H 0.3980 0.6335 0.5816 0.036 Uiso 1 1 calc R . .
C7 C 0.50497(17) 0.90258(14) 0.41038(14) 0.0281(4) Uani 1 1 d . . .
H7A H 0.5655 0.9339 0.4350 0.034 Uiso 1 1 calc R . .
H7B H 0.5488 0.8924 0.3421 0.034 Uiso 1 1 calc R . .
C39 C -0.23130(18) 0.76651(14) 0.12760(14) 0.0279(4) Uani 1 1 d . . .
H39 H -0.2895 0.7479 0.0971 0.034 Uiso 1 1 calc R . .
C31 C 0.5098(2) 1.22727(16) 0.28771(13) 0.0312(5) Uani 1 1 d . . .
H31 H 0.5903 1.2545 0.2516 0.037 Uiso 1 1 calc R . .
C17 C 0.12699(18) 0.88480(15) -0.03290(12) 0.0262(4) Uani 1 1 d . . .
H17A H 0.0603 0.9340 -0.0566 0.031 Uiso 1 1 calc R . .
H17B H 0.1363 0.8124 -0.0563 0.031 Uiso 1 1 calc R . .
C42 C 0.6538(2) 0.98482(16) -0.13915(13) 0.0314(5) Uani 1 1 d . . .
H42 H 0.6799 1.0556 -0.1604 0.038 Uiso 1 1 calc R . .
C35 C -0.11971(18) 1.13838(15) 0.32624(14) 0.0299(5) Uani 1 1 d . . .
H35 H -0.1884 1.1914 0.3157 0.036 Uiso 1 1 calc R . .
C38 C -0.26340(17) 0.75405(14) 0.22555(14) 0.0277(4) Uani 1 1 d . . .
H38 H -0.3435 0.7270 0.2628 0.033 Uiso 1 1 calc R . .
C44 C 0.70961(18) 0.79448(16) -0.10316(13) 0.0285(5) Uani 1 1 d . . .
H44 H 0.7749 0.7346 -0.0998 0.034 Uiso 1 1 calc R . .
C6 C 0.47168(19) 0.79557(14) 0.46532(14) 0.0281(4) Uani 1 1 d . . .
H6A H 0.5519 0.7516 0.4752 0.034 Uiso 1 1 calc R . .
H6B H 0.4069 0.8076 0.5285 0.034 Uiso 1 1 calc R . .
C26 C 0.2156(2) 0.52323(15) 0.44709(14) 0.0335(5) Uani 1 1 d . . .
H26 H 0.1684 0.4946 0.4133 0.040 Uiso 1 1 calc R . .
C32 C 0.3935(2) 1.29473(16) 0.30059(14) 0.0338(5) Uani 1 1 d . . .
H32 H 0.3932 1.3681 0.2732 0.041 Uiso 1 1 calc R . .
C28 C 0.2803(2) 0.51776(16) 0.58748(15) 0.0386(5) Uani 1 1 d . . .
H28 H 0.2797 0.4853 0.6493 0.046 Uiso 1 1 calc R . .
C24 C 0.62618(18) 0.50805(14) 0.16924(14) 0.0273(4) Uani 1 1 d . . .
H24 H 0.6958 0.4579 0.1821 0.033 Uiso 1 1 calc R . .
C27 C 0.2111(2) 0.47766(17) 0.53858(15) 0.0414(5) Uani 1 1 d . . .
H27 H 0.1605 0.4192 0.5672 0.050 Uiso 1 1 calc R . .
C43 C 0.7477(2) 0.89728(17) -0.13395(13) 0.0334(5) Uani 1 1 d . . .
H43 H 0.8381 0.9077 -0.1515 0.040 Uiso 1 1 calc R . .
Cl5 Cl -0.0410(3) 0.3726(2) 0.2003(3) 0.0386(7) Uiso 0.20 1 d P . .
C1G C -0.0213(4) 0.5154(3) 0.1648(3) 0.1208(14) Uani 1 1 d . . .
Cl4 Cl -0.0373(3) 0.3699(3) 0.1433(4) 0.0465(8) Uiso 0.20 1 d P . .
Cl2 Cl -0.0048(4) 0.4389(5) 0.0713(3) 0.0416(11) Uiso 0.15 1 d P . .
Cl11 Cl 0.1169(3) 0.5610(3) 0.1437(2) 0.0474(10) Uiso 0.25 1 d P . .
Cl7 Cl 0.0784(7) 0.4514(6) 0.2336(5) 0.083(3) Uiso 0.15 1 d P . .
Cl9 Cl 0.1222(7) 0.5082(6) 0.1918(6) 0.046(2) Uiso 0.15 1 d P . .
Cl1 Cl 0.0003(7) 0.5039(8) 0.0617(6) 0.071(2) Uiso 0.10 1 d P . .
Cl3 Cl -0.0207(2) 0.3961(2) 0.0984(2) 0.0371(5) Uiso 0.30 1 d P . .
Cl8 Cl 0.1030(5) 0.4803(4) 0.2187(3) 0.0534(11) Uiso 0.25 1 d P . .
Cl10 Cl 0.1174(5) 0.5348(5) 0.1703(4) 0.0430(14) Uiso 0.20 1 d P . .
Cl6 Cl -0.0142(13) 0.3897(10) 0.2279(9) 0.046(3) Uiso 0.05 1 d P . .
H1O H 0.331(2) 0.7568(18) 0.0568(18) 0.054(7) Uiso 1 1 d . . .
H4O H 0.232(2) 0.9266(17) 0.3904(16) 0.049(7) Uiso 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
O4 0.0227(7) 0.0239(7) 0.0277(8) -0.0051(5) -0.0143(6) 0.0003(6)
O5 0.0238(7) 0.0367(7) 0.0175(7) 0.0007(5) -0.0065(5) -0.0102(6)
O3 0.0215(7) 0.0226(6) 0.0319(8) -0.0021(5) -0.0084(6) -0.0039(5)
O2 0.0376(8) 0.0260(7) 0.0238(7) -0.0005(5) -0.0136(6) -0.0088(6)
O6 0.0212(7) 0.0250(7) 0.0291(8) 0.0023(5) -0.0065(6) -0.0058(6)
O1 0.0317(8) 0.0335(7) 0.0205(8) 0.0005(6) -0.0072(6) 0.0087(6)
C14 0.0199(9) 0.0242(9) 0.0189(10) -0.0001(7) -0.0069(8) -0.0038(8)
C12 0.0153(9) 0.0207(9) 0.0161(9) 0.0027(7) -0.0023(7) -0.0023(7)
C36 0.0210(10) 0.0293(10) 0.0234(11) 0.0000(8) -0.0091(8) -0.0044(8)
C13 0.0166(9) 0.0249(9) 0.0137(9) 0.0003(7) -0.0022(7) -0.0056(8)
C11 0.0172(9) 0.0215(9) 0.0201(10) -0.0005(7) -0.0028(7) -0.0051(8)
C2 0.0286(10) 0.0144(8) 0.0248(11) -0.0017(7) -0.0103(8) -0.0066(8)
C20 0.0234(10) 0.0313(10) 0.0138(10) -0.0043(7) -0.0039(8) -0.0075(8)
C1 0.0259(10) 0.0164(9) 0.0273(11) -0.0023(7) -0.0122(8) -0.0027(8)
C37 0.0248(10) 0.0225(9) 0.0235(11) -0.0013(8) -0.0034(8) -0.0045(8)
C22 0.0235(10) 0.0185(9) 0.0265(11) -0.0050(8) -0.0079(8) -0.0052(8)
C15 0.0219(10) 0.0175(9) 0.0208(10) -0.0004(7) -0.0075(8) -0.0016(7)
C9 0.0265(10) 0.0242(9) 0.0182(10) -0.0042(7) -0.0078(8) -0.0096(8)
C16 0.0191(10) 0.0206(9) 0.0248(11) -0.0015(7) -0.0066(8) -0.0036(8)
C41 0.0336(11) 0.0296(10) 0.0194(11) -0.0011(8) -0.0064(9) -0.0090(9)
C33 0.0366(12) 0.0252(10) 0.0319(12) -0.0019(8) -0.0156(9) -0.0075(9)
C25 0.0274(11) 0.0190(9) 0.0306(11) 0.0027(8) -0.0136(9) -0.0080(8)
C40 0.0269(10) 0.0247(10) 0.0260(11) -0.0031(8) -0.0121(8) -0.0043(8)
C19 0.0218(10) 0.0297(10) 0.0156(10) -0.0036(8) -0.0037(8) -0.0089(8)
C34 0.0279(11) 0.0215(10) 0.0330(12) -0.0061(8) -0.0074(9) -0.0017(8)
C21 0.0244(10) 0.0245(9) 0.0234(11) -0.0068(8) -0.0052(8) -0.0033(8)
C3 0.0311(11) 0.0214(9) 0.0234(11) -0.0039(7) -0.0128(8) -0.0015(8)
C10 0.0260(10) 0.0220(9) 0.0195(10) -0.0046(7) -0.0045(8) -0.0056(8)
C5 0.0278(10) 0.0218(9) 0.0227(11) -0.0017(8) -0.0080(8) -0.0006(8)
C8 0.0275(10) 0.0249(10) 0.0177(10) -0.0037(7) -0.0054(8) -0.0114(8)
C30 0.0284(11) 0.0378(11) 0.0202(10) -0.0085(8) -0.0040(8) -0.0120(9)
C18 0.0283(11) 0.0286(10) 0.0212(11) 0.0030(8) -0.0092(8) -0.0043(8)
C4 0.0291(11) 0.0204(9) 0.0229(11) -0.0020(7) -0.0091(8) 0.0007(8)
C23 0.0233(10) 0.0218(9) 0.0349(12) -0.0043(8) -0.0066(9) -0.0052(8)
C29 0.0363(12) 0.0316(11) 0.0242(11) -0.0015(8) -0.0140(9) 0.0002(9)
C7 0.0214(10) 0.0335(11) 0.0322(12) -0.0099(9) -0.0099(9) -0.0016(9)
C39 0.0275(11) 0.0255(10) 0.0368(13) -0.0070(8) -0.0154(9) -0.0055(8)
C31 0.0388(12) 0.0421(12) 0.0175(10) 0.0003(9) -0.0065(9) -0.0259(10)
C17 0.0282(11) 0.0330(10) 0.0178(10) 0.0000(8) -0.0083(8) -0.0042(9)
C42 0.0416(13) 0.0373(11) 0.0187(11) 0.0027(8) -0.0072(9) -0.0231(10)
C35 0.0249(11) 0.0276(10) 0.0374(13) -0.0020(9) -0.0135(9) 0.0037(8)
C38 0.0216(10) 0.0253(10) 0.0366(12) -0.0052(8) -0.0055(9) -0.0091(8)
C44 0.0242(10) 0.0406(11) 0.0207(11) -0.0031(8) -0.0055(8) -0.0063(9)
C6 0.0302(11) 0.0295(10) 0.0299(11) -0.0070(8) -0.0160(9) -0.0012(9)
C26 0.0421(13) 0.0285(10) 0.0340(13) 0.0005(9) -0.0164(10) -0.0085(9)
C32 0.0483(14) 0.0298(11) 0.0297(12) 0.0047(9) -0.0161(10) -0.0211(10)
C28 0.0507(14) 0.0393(12) 0.0246(12) 0.0094(9) -0.0142(10) -0.0066(11)
C24 0.0232(10) 0.0208(9) 0.0407(13) 0.0008(9) -0.0143(9) -0.0040(8)
C27 0.0526(14) 0.0367(12) 0.0349(13) 0.0102(10) -0.0141(11) -0.0151(11)
C43 0.0279(11) 0.0509(13) 0.0237(11) 0.0018(9) -0.0055(9) -0.0204(10)
C1G 0.113(3) 0.105(3) 0.161(4) -0.055(3) -0.071(3) 0.039(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
O4 C12 1.368(2) . ?
O5 C16 1.3849(19) . ?
O5 C17 1.430(2) . ?
O3 C8 1.388(2) . ?
O3 C7 1.436(2) . ?
O2 C5 1.3799(19) . ?
O2 C6 1.429(2) . ?
O6 C19 1.3900(19) . ?
O6 C18 1.432(2) . ?
O1 C1 1.370(2) . ?
C14 C15 1.511(2) . ?
C14 C13 1.514(2) . ?
C12 C11 1.397(2) . ?
C12 C13 1.407(2) . ?
C36 C13 1.380(2) . ?
C36 C35 1.394(2) . ?
C11 C34 1.389(2) . ?
C11 C10 1.517(2) . ?
C2 C25 1.387(2) . ?
C2 C1 1.404(2) . ?
C2 C3 1.513(2) . ?
C20 C19 1.393(2) . ?
C20 C44 1.393(2) . ?
C20 C21 1.520(2) . ?
C1 C22 1.398(3) . ?
C37 C38 1.381(2) . ?
C37 C15 1.392(2) . ?
C22 C23 1.395(2) . ?
C22 C21 1.511(2) . ?
C15 C16 1.396(2) . ?
C9 C33 1.387(2) . ?
C9 C8 1.392(2) . ?
C9 C10 1.519(2) . ?
C16 C40 1.389(2) . ?
C41 C42 1.386(3) . ?
C41 C19 1.389(2) . ?
C33 C32 1.388(3) . ?
C25 C24 1.384(3) . ?
C40 C39 1.390(2) . ?
C34 C35 1.382(3) . ?
C3 C4 1.506(2) . ?
C5 C29 1.381(3) . ?
C5 C4 1.403(2) . ?
C8 C30 1.396(2) . ?
C30 C31 1.396(3) . ?
C18 C17 1.498(2) . ?
C4 C26 1.389(2) . ?
C23 C24 1.386(3) . ?
C29 C28 1.388(3) . ?
C7 C6 1.498(2) . ?
C39 C38 1.377(3) . ?
C31 C32 1.370(3) . ?
C42 C43 1.380(3) . ?
C44 C43 1.381(3) . ?
C26 C27 1.388(3) . ?
C28 C27 1.374(3) . ?
Cl5 C1G 1.814(5) . ?
C1G Cl1 1.498(8) . ?
C1G Cl10 1.578(7) . ?
C1G Cl11 1.598(5) . ?
C1G Cl9 1.702(8) . ?
C1G Cl6 1.719(12) . ?
C1G Cl2 1.737(6) . ?
C1G Cl8 1.739(6) . ?
C1G Cl7 1.743(8) . ?
C1G Cl3 1.892(4) . ?
C1G Cl4 1.928(5) . ?
Cl2 Cl1 1.994(10) 2_565 ?
Cl2 Cl2 2.420(12) 2_565 ?
Cl1 Cl1 1.848(16) 2_565 ?
Cl1 Cl2 1.994(10) 2_565 ?

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
C16 O5 C17 118.16(12) . . ?
C8 O3 C7 117.82(13) . . ?
C5 O2 C6 117.40(13) . . ?
C19 O6 C18 117.98(12) . . ?
C15 C14 C13 115.73(14) . . ?
O4 C12 C11 122.80(15) . . ?
O4 C12 C13 115.22(14) . . ?
C11 C12 C13 121.92(16) . . ?
C13 C36 C35 121.27(16) . . ?
C36 C13 C12 117.97(15) . . ?
C36 C13 C14 124.30(15) . . ?
C12 C13 C14 117.72(15) . . ?
C34 C11 C12 117.85(15) . . ?
C34 C11 C10 120.83(15) . . ?
C12 C11 C10 121.31(16) . . ?
C25 C2 C1 118.03(17) . . ?
C25 C2 C3 124.21(16) . . ?
C1 C2 C3 117.75(16) . . ?
C19 C20 C44 117.37(15) . . ?
C19 C20 C21 122.27(15) . . ?
C44 C20 C21 120.31(17) . . ?
O1 C1 C22 122.87(16) . . ?
O1 C1 C2 114.87(16) . . ?
C22 C1 C2 122.24(17) . . ?
C38 C37 C15 122.16(17) . . ?
C23 C22 C1 117.43(17) . . ?
C23 C22 C21 120.68(16) . . ?
C1 C22 C21 121.89(16) . . ?
C37 C15 C16 117.42(15) . . ?
C37 C15 C14 120.53(15) . . ?
C16 C15 C14 122.02(14) . . ?
C33 C9 C8 117.90(16) . . ?
C33 C9 C10 119.57(16) . . ?
C8 C9 C10 122.53(15) . . ?
O5 C16 C40 123.22(16) . . ?
O5 C16 C15 115.62(14) . . ?
C40 C16 C15 121.16(15) . . ?
C42 C41 C19 119.08(18) . . ?
C9 C33 C32 121.78(19) . . ?
C24 C25 C2 121.03(18) . . ?
C16 C40 C39 119.58(17) . . ?
C41 C19 O6 123.28(16) . . ?
C41 C19 C20 121.78(16) . . ?
O6 C19 C20 114.94(14) . . ?
C35 C34 C11 121.51(16) . . ?
C22 C21 C20 114.68(14) . . ?
C4 C3 C2 115.45(15) . . ?
C11 C10 C9 114.04(14) . . ?
O2 C5 C29 124.24(16) . . ?
O2 C5 C4 114.40(15) . . ?
C29 C5 C4 121.36(16) . . ?
O3 C8 C9 115.92(14) . . ?
O3 C8 C30 122.77(17) . . ?
C9 C8 C30 121.30(16) . . ?
C31 C30 C8 118.81(18) . . ?
O6 C18 C17 107.35(13) . . ?
C26 C4 C5 117.45(17) . . ?
C26 C4 C3 121.16(16) . . ?
C5 C4 C3 121.39(15) . . ?
C24 C23 C22 121.34(18) . . ?
C5 C29 C28 119.45(18) . . ?
O3 C7 C6 107.79(14) . . ?
C38 C39 C40 120.30(16) . . ?
C32 C31 C30 120.77(17) . . ?
O5 C17 C18 107.18(14) . . ?
C43 C42 C41 120.39(17) . . ?
C34 C35 C36 119.45(18) . . ?
C39 C38 C37 119.39(16) . . ?
C43 C44 C20 121.68(19) . . ?
O2 C6 C7 107.57(14) . . ?
C27 C26 C4 121.67(18) . . ?
C31 C32 C33 119.43(17) . . ?
C27 C28 C29 120.50(19) . . ?
C25 C24 C23 119.93(18) . . ?
C28 C27 C26 119.50(17) . . ?
C42 C43 C44 119.69(17) . . ?
Cl1 C1G Cl10 104.8(5) . . ?
Cl1 C1G Cl11 93.0(4) . . ?
Cl10 C1G Cl11 17.3(2) . . ?
Cl1 C1G Cl9 112.8(5) . . ?
Cl10 C1G Cl9 14.7(4) . . ?
Cl11 C1G Cl9 31.9(3) . . ?
Cl1 C1G Cl6 110.7(6) . . ?
Cl10 C1G Cl6 91.9(6) . . ?
Cl11 C1G Cl6 108.1(5) . . ?
Cl9 C1G Cl6 77.6(6) . . ?
Cl1 C1G Cl2 27.8(3) . . ?
Cl10 C1G Cl2 111.4(3) . . ?
Cl11 C1G Cl2 106.4(3) . . ?
Cl9 C1G Cl2 112.2(4) . . ?
Cl6 C1G Cl2 83.3(5) . . ?
Cl1 C1G Cl8 122.7(4) . . ?
Cl10 C1G Cl8 31.5(3) . . ?
Cl11 C1G Cl8 48.7(2) . . ?
Cl9 C1G Cl8 16.9(3) . . ?
Cl6 C1G Cl8 62.1(5) . . ?
Cl2 C1G Cl8 113.9(3) . . ?
Cl1 C1G Cl7 126.4(5) . . ?
Cl10 C1G Cl7 46.8(3) . . ?
Cl11 C1G Cl7 64.0(3) . . ?
Cl9 C1G Cl7 32.1(4) . . ?
Cl6 C1G Cl7 46.9(5) . . ?
Cl2 C1G Cl7 110.0(4) . . ?
Cl8 C1G Cl7 15.5(3) . . ?
Cl1 C1G Cl5 93.4(4) . . ?
Cl10 C1G Cl5 108.0(3) . . ?
Cl11 C1G Cl5 122.0(3) . . ?
Cl9 C1G Cl5 94.7(3) . . ?
Cl6 C1G Cl5 20.8(4) . . ?
Cl2 C1G Cl5 65.6(3) . . ?
Cl8 C1G Cl5 80.7(3) . . ?
Cl7 C1G Cl5 66.3(3) . . ?
Cl1 C1G Cl3 47.2(3) . . ?
Cl10 C1G Cl3 115.6(3) . . ?
Cl11 C1G Cl3 116.5(3) . . ?
Cl9 C1G Cl3 111.1(3) . . ?
Cl6 C1G Cl3 64.7(5) . . ?
Cl2 C1G Cl3 19.54(16) . . ?
Cl8 C1G Cl3 106.9(3) . . ?
Cl7 C1G Cl3 98.5(3) . . ?
Cl5 C1G Cl3 46.15(16) . . ?
Cl1 C1G Cl4 67.8(4) . . ?
Cl10 C1G Cl4 116.1(3) . . ?
Cl11 C1G Cl4 123.6(3) . . ?
Cl9 C1G Cl4 106.6(3) . . ?
Cl6 C1G Cl4 45.2(5) . . ?
Cl2 C1G Cl4 40.1(2) . . ?
Cl8 C1G Cl4 97.1(3) . . ?
Cl7 C1G Cl4 85.2(3) . . ?
Cl5 C1G Cl4 25.73(13) . . ?
Cl3 C1G Cl4 20.58(12) . . ?
C1G Cl2 Cl1 126.6(6) . 2_565 ?
C1G Cl2 Cl2 108.7(4) . 2_565 ?
Cl1 Cl2 Cl2 18.1(3) 2_565 2_565 ?
C1G Cl1 Cl1 171.3(8) . 2_565 ?
C1G Cl1 Cl2 153.7(8) . 2_565 ?
Cl1 Cl1 Cl2 24.0(3) 2_565 2_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 C36 C13 C12 -0.4(2) . . . . ?
C35 C36 C13 C14 178.11(16) . . . . ?
O4 C12 C13 C36 178.94(14) . . . . ?
C11 C12 C13 C36 1.6(2) . . . . ?
O4 C12 C13 C14 0.4(2) . . . . ?
C11 C12 C13 C14 -176.98(15) . . . . ?
C15 C14 C13 C36 -2.1(2) . . . . ?
C15 C14 C13 C12 176.39(14) . . . . ?
O4 C12 C11 C34 -178.91(15) . . . . ?
C13 C12 C11 C34 -1.8(2) . . . . ?
O4 C12 C11 C10 0.5(2) . . . . ?
C13 C12 C11 C10 177.59(14) . . . . ?
C25 C2 C1 O1 179.13(13) . . . . ?
C3 C2 C1 O1 0.3(2) . . . . ?
C25 C2 C1 C22 0.2(2) . . . . ?
C3 C2 C1 C22 -178.60(14) . . . . ?
O1 C1 C22 C23 -178.92(14) . . . . ?
C2 C1 C22 C23 -0.1(2) . . . . ?
O1 C1 C22 C21 1.1(2) . . . . ?
C2 C1 C22 C21 179.93(14) . . . . ?
C38 C37 C15 C16 -0.3(3) . . . . ?
C38 C37 C15 C14 -178.28(16) . . . . ?
C13 C14 C15 C37 -85.50(19) . . . . ?
C13 C14 C15 C16 96.56(19) . . . . ?
C17 O5 C16 C40 -3.6(2) . . . . ?
C17 O5 C16 C15 177.07(15) . . . . ?
C37 C15 C16 O5 179.24(15) . . . . ?
C14 C15 C16 O5 -2.8(2) . . . . ?
C37 C15 C16 C40 -0.1(3) . . . . ?
C14 C15 C16 C40 177.88(16) . . . . ?
C8 C9 C33 C32 -0.7(3) . . . . ?
C10 C9 C33 C32 179.33(16) . . . . ?
C1 C2 C25 C24 -0.1(2) . . . . ?
C3 C2 C25 C24 178.66(15) . . . . ?
O5 C16 C40 C39 -178.90(16) . . . . ?
C15 C16 C40 C39 0.4(3) . . . . ?
C42 C41 C19 O6 -179.46(16) . . . . ?
C42 C41 C19 C20 -0.7(3) . . . . ?
C18 O6 C19 C41 3.9(2) . . . . ?
C18 O6 C19 C20 -174.92(14) . . . . ?
C44 C20 C19 C41 0.7(2) . . . . ?
C21 C20 C19 C41 -177.03(16) . . . . ?
C44 C20 C19 O6 179.54(15) . . . . ?
C21 C20 C19 O6 1.8(2) . . . . ?
C12 C11 C34 C35 0.7(3) . . . . ?
C10 C11 C34 C35 -178.65(16) . . . . ?
C23 C22 C21 C20 -103.25(18) . . . . ?
C1 C22 C21 C20 76.7(2) . . . . ?
C19 C20 C21 C22 -101.2(2) . . . . ?
C44 C20 C21 C22 81.1(2) . . . . ?
C25 C2 C3 C4 -1.4(2) . . . . ?
C1 C2 C3 C4 177.39(14) . . . . ?
C34 C11 C10 C9 -98.57(19) . . . . ?
C12 C11 C10 C9 82.08(19) . . . . ?
C33 C9 C10 C11 77.6(2) . . . . ?
C8 C9 C10 C11 -102.40(19) . . . . ?
C6 O2 C5 C29 -8.1(3) . . . . ?
C6 O2 C5 C4 172.12(16) . . . . ?
C7 O3 C8 C9 -178.11(14) . . . . ?
C7 O3 C8 C30 0.9(2) . . . . ?
C33 C9 C8 O3 -179.75(15) . . . . ?
C10 C9 C8 O3 0.2(2) . . . . ?
C33 C9 C8 C30 1.2(2) . . . . ?
C10 C9 C8 C30 -178.79(16) . . . . ?
O3 C8 C30 C31 -179.85(15) . . . . ?
C9 C8 C30 C31 -0.9(3) . . . . ?
C19 O6 C18 C17 -179.34(14) . . . . ?
O2 C5 C4 C26 -177.24(16) . . . . ?
C29 C5 C4 C26 2.9(3) . . . . ?
O2 C5 C4 C3 2.4(3) . . . . ?
C29 C5 C4 C3 -177.39(17) . . . . ?
C2 C3 C4 C26 -98.3(2) . . . . ?
C2 C3 C4 C5 82.0(2) . . . . ?
C1 C22 C23 C24 -0.2(2) . . . . ?
C21 C22 C23 C24 179.80(14) . . . . ?
O2 C5 C29 C28 178.45(18) . . . . ?
C4 C5 C29 C28 -1.8(3) . . . . ?
C8 O3 C7 C6 177.20(14) . . . . ?
C16 C40 C39 C38 -0.3(3) . . . . ?
C8 C30 C31 C32 0.0(3) . . . . ?
C16 O5 C17 C18 -179.27(14) . . . . ?
O6 C18 C17 O5 76.93(17) . . . . ?
C19 C41 C42 C43 0.3(3) . . . . ?
C11 C34 C35 C36 0.5(3) . . . . ?
C13 C36 C35 C34 -0.6(3) . . . . ?
C40 C39 C38 C37 0.0(3) . . . . ?
C15 C37 C38 C39 0.3(3) . . . . ?
C19 C20 C44 C43 -0.3(3) . . . . ?
C21 C20 C44 C43 177.48(17) . . . . ?
C5 O2 C6 C7 -165.88(15) . . . . ?
O3 C7 C6 O2 76.22(18) . . . . ?
C5 C4 C26 C27 -1.7(3) . . . . ?
C3 C4 C26 C27 178.64(19) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C9 C33 C32 C31 -0.2(3) . . . . ?
C5 C29 C28 C27 -0.8(3) . . . . ?
C2 C25 C24 C23 -0.2(2) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C29 C28 C27 C26 2.0(3) . . . . ?
C4 C26 C27 C28 -0.7(3) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C20 C44 C43 C42 -0.1(3) . . . . ?
Cl1 C1G Cl2 Cl1 -10.0(9) . . . 2_565 ?
Cl10 C1G Cl2 Cl1 -91.2(5) . . . 2_565 ?
Cl11 C1G Cl2 Cl1 -73.7(4) . . . 2_565 ?
Cl9 C1G Cl2 Cl1 -107.1(5) . . . 2_565 ?
Cl6 C1G Cl2 Cl1 179.3(6) . . . 2_565 ?
Cl8 C1G Cl2 Cl1 -125.3(4) . . . 2_565 ?
Cl7 C1G Cl2 Cl1 -141.5(4) . . . 2_565 ?
Cl5 C1G Cl2 Cl1 168.0(4) . . . 2_565 ?
Cl3 C1G Cl2 Cl1 162.3(7) . . . 2_565 ?
Cl4 C1G Cl2 Cl1 163.2(4) . . . 2_565 ?
Cl1 C1G Cl2 Cl2 -7.0(6) . . . 2_565 ?
Cl10 C1G Cl2 Cl2 -88.2(4) . . . 2_565 ?
Cl11 C1G Cl2 Cl2 -70.7(3) . . . 2_565 ?
Cl9 C1G Cl2 Cl2 -104.0(4) . . . 2_565 ?
Cl6 C1G Cl2 Cl2 -177.6(5) . . . 2_565 ?
Cl8 C1G Cl2 Cl2 -122.3(4) . . . 2_565 ?
Cl7 C1G Cl2 Cl2 -138.5(4) . . . 2_565 ?
Cl5 C1G Cl2 Cl2 171.0(3) . . . 2_565 ?
Cl3 C1G Cl2 Cl2 165.3(7) . . . 2_565 ?
Cl4 C1G Cl2 Cl2 166.3(4) . . . 2_565 ?
Cl10 C1G Cl1 Cl1 -156(6) . . . 2_565 ?
Cl11 C1G Cl1 Cl1 -143(6) . . . 2_565 ?
Cl9 C1G Cl1 Cl1 -169(6) . . . 2_565 ?
Cl6 C1G Cl1 Cl1 106(6) . . . 2_565 ?
Cl2 C1G Cl1 Cl1 96(7) . . . 2_565 ?
Cl8 C1G Cl1 Cl1 175(6) . . . 2_565 ?
Cl7 C1G Cl1 Cl1 157(6) . . . 2_565 ?
Cl5 C1G Cl1 Cl1 94(6) . . . 2_565 ?
Cl3 C1G Cl1 Cl1 92(6) . . . 2_565 ?
Cl4 C1G Cl1 Cl1 91(6) . . . 2_565 ?
Cl10 C1G Cl1 Cl2 -90.5(12) . . . 2_565 ?
Cl11 C1G Cl1 Cl2 -77.8(12) . . . 2_565 ?
Cl9 C1G Cl1 Cl2 -103.7(11) . . . 2_565 ?
Cl6 C1G Cl1 Cl2 171.6(12) . . . 2_565 ?
Cl2 C1G Cl1 Cl2 161.6(17) . . . 2_565 ?
Cl8 C1G Cl1 Cl2 -119.0(10) . . . 2_565 ?
Cl7 C1G Cl1 Cl2 -137.4(10) . . . 2_565 ?
Cl5 C1G Cl1 Cl2 159.8(11) . . . 2_565 ?
Cl3 C1G Cl1 Cl2 158.1(14) . . . 2_565 ?
Cl4 C1G Cl1 Cl2 157.0(12) . . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.053
#===END